property_id
string | property_hash
string | last_modified
timestamp[us] | dataset_id
string | multiplicity
int32 | software
string | method
string | energy
float64 | atomic_forces
list | cauchy_stress
list | cauchy_stress_volume_normalized
bool | electronic_band_gap
float64 | electronic_band_gap_type
string | formation_energy
float64 | adsorption_energy
float64 | atomization_energy
float64 | max_force_norm
float64 | mean_force_norm
float64 | energy_above_hull
float64 | configuration_id
string | configuration_hash
string | structure_hash
string | cell
list | positions
list | pbc
list | chemical_formula_hill
string | chemical_formula_reduced
string | chemical_formula_anonymous
string | elements
list | elements_ratios
list | atomic_numbers
list | nsites
int32 | nelements
int32 | nperiodic_dimensions
int32 | dimension_types
list | names
list | labels
list | property_metadata_path
string | configuration_metadata_path
string | hash
string | configuration_metadata
string | property_metadata
string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1000900325430615238914433
|
10009003254306152389144336759321941881949812977464672788574280970166000038814320165836731660645319117800906040470087229676719070749733847735705387474780513
| 2025-04-16T22:03:29
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.250341
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1317342404143644469433821
|
1317342404143644469433821001942117505123005296864229641832749065931714731587553627951776370211352317088807358077884541710273054486015989595539587872695397
|
8580420489040400479079727942253178163094108955561044084662923184468630709934243312877012314600741078239895732894225080853996594353941276389670187648118429
|
[
[
10.288841247558594,
0,
-0.7531002163887024
],
[
-2.5555200576782227,
9.56589412689209,
0.41629722714424133
],
[
0,
0,
35.32976531982422
]
] |
[
[
1.2124300003051758,
6.956815719604492,
17.606157302856445
],
[
-1.641872525215149,
9.08257007598877,
13.940495491027832
],
[
-1.077688217163086,
4.831061363220215,
21.64837074279785
],
[
1.0733965635299683,
3.4946742057800293,
15.706687927246094
],
[
-0.9179389476776123,
8.809059143066406,
23.830862045288086
],
[
3.927699089050293,
1.368919849395752,
19.372350692749023
],
[
2.366208553314209,
1.1023560762405396,
15.250092506408691
],
[
0.3748728930950165,
6.416741371154785,
23.374265670776367
],
[
2.6649909019470215,
8.542495727539062,
19.33205223083496
],
[
-0.27212169766426086,
1.1023560762405396,
15.443206787109375
],
[
2.880963087081909,
6.416741371154785,
23.19083023071289
],
[
0.0266607366502285,
8.542495727539062,
19.52516746520996
],
[
6.356850624084473,
6.956815719604492,
17.2296085357666
],
[
3.5025479793548584,
9.08257007598877,
13.563944816589355
],
[
4.066732406616211,
4.831061363220215,
21.271821975708008
],
[
6.217817306518555,
3.4946742057800293,
15.330137252807617
],
[
4.2264814376831055,
8.809059143066406,
23.45431137084961
],
[
9.07211971282959,
1.368919849395752,
18.99580192565918
],
[
7.510629177093506,
1.1023560762405396,
14.873542785644531
],
[
5.519293308258057,
6.416741371154785,
22.997716903686523
],
[
7.809411525726318,
8.542495727539062,
18.955503463745117
],
[
4.872298717498779,
1.1023560762405396,
15.066657066345215
],
[
8.025383949279785,
6.416741371154785,
22.814281463623047
],
[
5.17108154296875,
8.542495727539062,
19.148616790771484
],
[
3.7579572200775146,
0.05713057890534401,
17.053342819213867
],
[
0.9036548733711243,
2.182884931564331,
13.387679100036621
],
[
-1.0876808166503906,
7.497270107269287,
21.511852264404297
],
[
0.21568849682807922,
1.3548821210861206,
23.779666900634766
],
[
2.5058066844940186,
3.4806363582611084,
19.73745346069336
],
[
-0.34849584102630615,
5.606390476226807,
16.07179069519043
],
[
3.0974819660186768,
1.3548821210861206,
23.5687313079834
],
[
0.24317942559719086,
3.4806363582611084,
19.90306854248047
],
[
2.533297538757324,
5.606390476226807,
15.860855102539062
],
[
4.099198341369629,
2.3314831256866455,
21.715370178222656
],
[
1.2448959350585938,
4.457237243652344,
18.049707412719727
],
[
-1.609406590461731,
6.582991600036621,
14.384044647216797
],
[
8.90237808227539,
0.05713057890534401,
16.67679214477539
],
[
6.048075199127197,
2.182884931564331,
13.011128425598145
],
[
4.056739807128906,
7.497270107269287,
21.13530158996582
],
[
5.360108852386475,
1.3548821210861206,
23.40311622619629
],
[
7.650227069854736,
3.4806363582611084,
19.360902786254883
],
[
4.795924663543701,
5.606390476226807,
15.695240020751953
],
[
8.241902351379395,
1.3548821210861206,
23.192180633544922
],
[
5.387599945068359,
3.4806363582611084,
19.526517868041992
],
[
7.677718162536621,
5.606390476226807,
15.484304428100586
],
[
9.243618965148926,
2.3314831256866455,
21.338821411132812
],
[
6.389316558837891,
4.457237243652344,
17.67315673828125
],
[
3.5350139141082764,
6.582991600036621,
14.00749397277832
],
[
3.418065071105957,
0.7559541463851929,
12.409738540649414
],
[
1.4267293214797974,
6.070339679718018,
20.533912658691406
],
[
-1.4275732040405273,
8.196093559265137,
16.868247985839844
],
[
1.0126895904541016,
7.914907932281494,
14.87730884552002
],
[
1.5768738985061646,
3.6633996963500977,
22.585186004638672
],
[
-1.2774285078048706,
5.789154052734375,
18.91952133178711
],
[
0.9073883295059204,
5.292744159698486,
13.438684463500977
],
[
1.4715726375579834,
1.0412360429763794,
21.146560668945312
],
[
3.761690855026245,
3.166990280151367,
17.104347229003906
],
[
1.541566252708435,
8.929954528808594,
22.102811813354492
],
[
1.242783784866333,
1.4898147583007812,
18.020851135253906
],
[
3.5329017639160156,
3.6155688762664795,
13.9786376953125
],
[
8.562485694885254,
0.7559541463851929,
12.033187866210938
],
[
6.571149826049805,
6.070339679718018,
20.15736198425293
],
[
3.7168474197387695,
8.196093559265137,
16.49169921875
],
[
6.157110214233398,
7.914907932281494,
14.50075912475586
],
[
6.721294403076172,
3.6633996963500977,
22.208635330200195
],
[
3.8669919967651367,
5.789154052734375,
18.542972564697266
],
[
6.051808834075928,
5.292744159698486,
13.0621337890625
],
[
6.615993022918701,
1.0412360429763794,
20.770009994506836
],
[
8.906111717224121,
3.166990280151367,
16.72779655456543
],
[
6.6859869956970215,
8.929954528808594,
21.726261138916016
],
[
6.387204170227051,
1.4898147583007812,
17.64430046081543
],
[
8.677322387695312,
3.6155688762664795,
13.60208797454834
],
[
5.15748405456543,
3.860474109649658,
25.008159637451172
],
[
5.139139175415039,
2.818061590194702,
24.767454147338867
],
[
4.1797919273376465,
4.174339294433594,
25.309003829956055
],
[
5.848215579986572,
4.029845714569092,
25.807598114013672
],
[
5.562679290771484,
4.602602958679199,
23.86734390258789
]
] |
[
true,
true,
true
] |
CH3Ga24Mn24OZr24
|
CGa24H3Mn24OZr24
|
A24B24C24D3EF
|
[
"C",
"Ga",
"H",
"Mn",
"O",
"Zr"
] |
[
0.012987012987012988,
0.3116883116883117,
0.03896103896103896,
0.3116883116883117,
0.012987012987012988,
0.3116883116883117
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
1,
1,
1,
8
] | 77
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_2677",
"ocp100k_2677",
"ocp_all_2677"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000928639942309927426371
|
10009286399423099274263718793277549345919143542424578667850806901353256566919298336048962602078564348968936354410983539290575046195051831746872352547598248
| 2025-04-16T15:45:59
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.751899
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1307290231038150789073714
|
1307290231038150789073714614651825122640346708882754922898161628262330459766332202510712407797881081076496692217995346189951995984263916366383124595393974
|
2365179446281792668592607637112214389965470700454684308262143206580093242045782763145747418686336551208921792380649483194087418937618219647647359100111522
|
[
[
10.987527847290039,
0,
0
],
[
0,
13.70394515991211,
0.008407640270888805
],
[
0,
0,
34.25986862182617
]
] |
[
[
1.8312546014785767,
5.076819896697998,
16.214393615722656
],
[
1.8312546014785767,
1.6508336067199707,
12.786304473876953
],
[
1.8312546014785767,
1.7751528024673462,
16.336687088012695
],
[
1.8312546014785767,
5.201138973236084,
12.912801742553711
],
[
0,
3.3638267517089844,
11.074361801147461
],
[
0,
6.789813041687012,
14.502450942993164
],
[
0,
3.4881460666656494,
14.624744415283203
],
[
0,
0.06215959042310715,
11.1966552734375
],
[
1.8312546014785767,
5.076819896697998,
23.066368103027344
],
[
1.8312546014785767,
1.6508336067199707,
19.63827896118164
],
[
1.8312546014785767,
1.7751528024673462,
23.188661575317383
],
[
1.8312546014785767,
5.201138973236084,
19.7647762298584
],
[
0,
3.3638267517089844,
17.92633628845215
],
[
0,
6.789813041687012,
21.35442543029785
],
[
0,
3.4881460666656494,
21.47671890258789
],
[
0,
0.06215959042310715,
18.048629760742188
],
[
1.8312546014785767,
11.928792953491211,
16.218597412109375
],
[
1.8312546014785767,
8.502806663513184,
12.790508270263672
],
[
1.8312546014785767,
8.62712574005127,
16.340890884399414
],
[
1.8312546014785767,
12.053112030029297,
12.91700553894043
],
[
0,
10.215799331665039,
11.07856559753418
],
[
0,
13.641785621643066,
14.506654739379883
],
[
0,
10.340118408203125,
14.628948211669922
],
[
0,
6.914132595062256,
11.200859069824219
],
[
1.8312546014785767,
11.928792953491211,
23.070571899414062
],
[
1.8312546014785767,
8.502806663513184,
19.64248275756836
],
[
1.8312546014785767,
8.62712574005127,
23.1928653717041
],
[
1.8312546014785767,
12.053112030029297,
19.768980026245117
],
[
0,
10.215799331665039,
17.930540084838867
],
[
0,
13.641785621643066,
21.35862922668457
],
[
0,
10.340118408203125,
21.48092269897461
],
[
0,
6.914132595062256,
18.052833557128906
],
[
5.4937639236450195,
5.076819896697998,
16.214393615722656
],
[
5.4937639236450195,
1.6508336067199707,
12.786304473876953
],
[
5.4937639236450195,
1.7751528024673462,
16.336687088012695
],
[
5.4937639236450195,
5.201138973236084,
12.912801742553711
],
[
3.6625092029571533,
3.3638267517089844,
11.074361801147461
],
[
3.6625092029571533,
6.789813041687012,
14.502450942993164
],
[
3.6625092029571533,
3.4881460666656494,
14.624744415283203
],
[
3.6625092029571533,
0.06215959042310715,
11.1966552734375
],
[
5.4937639236450195,
5.076819896697998,
23.066368103027344
],
[
5.4937639236450195,
1.6508336067199707,
19.63827896118164
],
[
5.4937639236450195,
1.7751528024673462,
23.188661575317383
],
[
5.4937639236450195,
5.201138973236084,
19.7647762298584
],
[
3.6625092029571533,
3.3638267517089844,
17.92633628845215
],
[
3.6625092029571533,
6.789813041687012,
21.35442543029785
],
[
3.6625092029571533,
3.4881460666656494,
21.47671890258789
],
[
3.6625092029571533,
0.06215959042310715,
18.048629760742188
],
[
5.4937639236450195,
11.928792953491211,
16.218597412109375
],
[
5.4937639236450195,
8.502806663513184,
12.790508270263672
],
[
5.4937639236450195,
8.62712574005127,
16.340890884399414
],
[
5.4937639236450195,
12.053112030029297,
12.91700553894043
],
[
3.6625092029571533,
10.215799331665039,
11.07856559753418
],
[
3.6625092029571533,
13.641785621643066,
14.506654739379883
],
[
3.6625092029571533,
10.340118408203125,
14.628948211669922
],
[
3.6625092029571533,
6.914132595062256,
11.200859069824219
],
[
5.4937639236450195,
11.928792953491211,
23.070571899414062
],
[
5.4937639236450195,
8.502806663513184,
19.64248275756836
],
[
5.4937639236450195,
8.62712574005127,
23.1928653717041
],
[
5.4937639236450195,
12.053112030029297,
19.768980026245117
],
[
3.6625092029571533,
10.215799331665039,
17.930540084838867
],
[
3.6625092029571533,
13.641785621643066,
21.35862922668457
],
[
3.6625092029571533,
10.340118408203125,
21.48092269897461
],
[
3.6625092029571533,
6.914132595062256,
18.052833557128906
],
[
9.156272888183594,
5.076819896697998,
16.214393615722656
],
[
9.156272888183594,
1.6508336067199707,
12.786304473876953
],
[
9.156272888183594,
1.7751528024673462,
16.336687088012695
],
[
9.156272888183594,
5.201138973236084,
12.912801742553711
],
[
7.325018405914307,
3.3638267517089844,
11.074361801147461
],
[
7.325018405914307,
6.789813041687012,
14.502450942993164
],
[
7.325018405914307,
3.4881460666656494,
14.624744415283203
],
[
7.325018405914307,
0.06215959042310715,
11.1966552734375
],
[
9.156272888183594,
5.076819896697998,
23.066368103027344
],
[
9.156272888183594,
1.6508336067199707,
19.63827896118164
],
[
9.156272888183594,
1.7751528024673462,
23.188661575317383
],
[
9.156272888183594,
5.201138973236084,
19.7647762298584
],
[
7.325018405914307,
3.3638267517089844,
17.92633628845215
],
[
7.325018405914307,
6.789813041687012,
21.35442543029785
],
[
7.325018405914307,
3.4881460666656494,
21.47671890258789
],
[
7.325018405914307,
0.06215959042310715,
18.048629760742188
],
[
9.156272888183594,
11.928792953491211,
16.218597412109375
],
[
9.156272888183594,
8.502806663513184,
12.790508270263672
],
[
9.156272888183594,
8.62712574005127,
16.340890884399414
],
[
9.156272888183594,
12.053112030029297,
12.91700553894043
],
[
7.325018405914307,
10.215799331665039,
11.07856559753418
],
[
7.325018405914307,
13.641785621643066,
14.506654739379883
],
[
7.325018405914307,
10.340118408203125,
14.628948211669922
],
[
7.325018405914307,
6.914132595062256,
11.200859069824219
],
[
9.156272888183594,
11.928792953491211,
23.070571899414062
],
[
9.156272888183594,
8.502806663513184,
19.64248275756836
],
[
9.156272888183594,
8.62712574005127,
23.1928653717041
],
[
9.156272888183594,
12.053112030029297,
19.768980026245117
],
[
7.325018405914307,
10.215799331665039,
17.930540084838867
],
[
7.325018405914307,
13.641785621643066,
21.35862922668457
],
[
7.325018405914307,
10.340118408203125,
21.48092269897461
],
[
7.325018405914307,
6.914132595062256,
18.052833557128906
],
[
2.7468819618225098,
3.4259862899780273,
12.849553108215332
],
[
2.7468819618225098,
0,
16.2734375
],
[
0.9156272411346436,
3.4259862899780273,
12.849553108215332
],
[
0.9156272411346436,
0,
16.2734375
],
[
0.9156272411346436,
5.138979434967041,
11.13761043548584
],
[
0.9156272411346436,
1.7129931449890137,
14.561495780944824
],
[
2.7468819618225098,
5.138979434967041,
11.13761043548584
],
[
2.7468819618225098,
1.7129931449890137,
14.561495780944824
],
[
2.7468819618225098,
3.4259862899780273,
19.701526641845703
],
[
2.7468819618225098,
0,
23.125411987304688
],
[
0.9156272411346436,
3.4259862899780273,
19.701526641845703
],
[
0.9156272411346436,
0,
23.125411987304688
],
[
0.9156272411346436,
5.138979434967041,
17.98958396911621
],
[
0.9156272411346436,
1.7129931449890137,
21.413469314575195
],
[
2.7468819618225098,
5.138979434967041,
17.98958396911621
],
[
2.7468819618225098,
1.7129931449890137,
21.413469314575195
],
[
2.7468819618225098,
10.277958869934082,
12.85375690460205
],
[
2.7468819618225098,
6.851972579956055,
16.27764129638672
],
[
0.9156272411346436,
10.277958869934082,
12.85375690460205
],
[
0.9156272411346436,
6.851972579956055,
16.27764129638672
],
[
0.9156272411346436,
11.990952491760254,
11.141814231872559
],
[
0.9156272411346436,
8.564966201782227,
14.565699577331543
],
[
2.7468819618225098,
11.990952491760254,
11.141814231872559
],
[
2.7468819618225098,
8.564966201782227,
14.565699577331543
],
[
2.7468819618225098,
10.277958869934082,
19.705730438232422
],
[
2.7468819618225098,
6.851972579956055,
23.129615783691406
],
[
0.9156272411346436,
10.277958869934082,
19.705730438232422
],
[
0.9156272411346436,
6.851972579956055,
23.129615783691406
],
[
0.9156272411346436,
11.990952491760254,
17.99378776550293
],
[
0.9156272411346436,
8.564966201782227,
21.417673110961914
],
[
2.7468819618225098,
11.990952491760254,
17.99378776550293
],
[
2.7468819618225098,
8.564966201782227,
21.417673110961914
],
[
6.409390926361084,
3.4259862899780273,
12.849553108215332
],
[
6.409390926361084,
0,
16.2734375
],
[
4.578136444091797,
3.4259862899780273,
12.849553108215332
],
[
4.578136444091797,
0,
16.2734375
],
[
4.578136444091797,
5.138979434967041,
11.13761043548584
],
[
4.578136444091797,
1.7129931449890137,
14.561495780944824
],
[
6.409390926361084,
5.138979434967041,
11.13761043548584
],
[
6.409390926361084,
1.7129931449890137,
14.561495780944824
],
[
6.409390926361084,
3.4259862899780273,
19.701526641845703
],
[
6.409390926361084,
0,
23.125411987304688
],
[
4.578136444091797,
3.4259862899780273,
19.701526641845703
],
[
4.578136444091797,
0,
23.125411987304688
],
[
4.578136444091797,
5.138979434967041,
17.98958396911621
],
[
4.578136444091797,
1.7129931449890137,
21.413469314575195
],
[
6.409390926361084,
5.138979434967041,
17.98958396911621
],
[
6.409390926361084,
1.7129931449890137,
21.413469314575195
],
[
6.409390926361084,
10.277958869934082,
12.85375690460205
],
[
6.409390926361084,
6.851972579956055,
16.27764129638672
],
[
4.578136444091797,
10.277958869934082,
12.85375690460205
],
[
4.578136444091797,
6.851972579956055,
16.27764129638672
],
[
4.578136444091797,
11.990952491760254,
11.141814231872559
],
[
4.578136444091797,
8.564966201782227,
14.565699577331543
],
[
6.409390926361084,
11.990952491760254,
11.141814231872559
],
[
6.409390926361084,
8.564966201782227,
14.565699577331543
],
[
6.409390926361084,
10.277958869934082,
19.705730438232422
],
[
6.409390926361084,
6.851972579956055,
23.129615783691406
],
[
4.578136444091797,
10.277958869934082,
19.705730438232422
],
[
4.578136444091797,
6.851972579956055,
23.129615783691406
],
[
4.578136444091797,
11.990952491760254,
17.99378776550293
],
[
4.578136444091797,
8.564966201782227,
21.417673110961914
],
[
6.409390926361084,
11.990952491760254,
17.99378776550293
],
[
6.409390926361084,
8.564966201782227,
21.417673110961914
],
[
10.071900367736816,
3.4259862899780273,
12.849553108215332
],
[
10.071900367736816,
0,
16.2734375
],
[
8.240645408630371,
3.4259862899780273,
12.849553108215332
],
[
8.240645408630371,
0,
16.2734375
],
[
8.240645408630371,
5.138979434967041,
11.13761043548584
],
[
8.240645408630371,
1.7129931449890137,
14.561495780944824
],
[
10.071900367736816,
5.138979434967041,
11.13761043548584
],
[
10.071900367736816,
1.7129931449890137,
14.561495780944824
],
[
10.071900367736816,
3.4259862899780273,
19.701526641845703
],
[
10.071900367736816,
0,
23.125411987304688
],
[
8.240645408630371,
3.4259862899780273,
19.701526641845703
],
[
8.240645408630371,
0,
23.125411987304688
],
[
8.240645408630371,
5.138979434967041,
17.98958396911621
],
[
8.240645408630371,
1.7129931449890137,
21.413469314575195
],
[
10.071900367736816,
5.138979434967041,
17.98958396911621
],
[
10.071900367736816,
1.7129931449890137,
21.413469314575195
],
[
10.071900367736816,
10.277958869934082,
12.85375690460205
],
[
10.071900367736816,
6.851972579956055,
16.27764129638672
],
[
8.240645408630371,
10.277958869934082,
12.85375690460205
],
[
8.240645408630371,
6.851972579956055,
16.27764129638672
],
[
8.240645408630371,
11.990952491760254,
11.141814231872559
],
[
8.240645408630371,
8.564966201782227,
14.565699577331543
],
[
10.071900367736816,
11.990952491760254,
11.141814231872559
],
[
10.071900367736816,
8.564966201782227,
14.565699577331543
],
[
10.071900367736816,
10.277958869934082,
19.705730438232422
],
[
10.071900367736816,
6.851972579956055,
23.129615783691406
],
[
8.240645408630371,
10.277958869934082,
19.705730438232422
],
[
8.240645408630371,
6.851972579956055,
23.129615783691406
],
[
8.240645408630371,
11.990952491760254,
17.99378776550293
],
[
8.240645408630371,
8.564966201782227,
21.417673110961914
],
[
10.071900367736816,
11.990952491760254,
17.99378776550293
],
[
10.071900367736816,
8.564966201782227,
21.417673110961914
],
[
0.9575966596603394,
1.6577013731002808,
25.988611221313477
],
[
2.7049124240875244,
1.6577013731002808,
25.988611221313477
],
[
1.8312546014785767,
3.745584726333618,
26.928279876708984
],
[
0.9575966596603394,
4.0473456382751465,
25.445453643798828
],
[
2.7049124240875244,
4.0473456382751465,
25.445453643798828
],
[
1.8312546014785767,
2.1078062057495117,
25.56549644470215
],
[
1.8312546014785767,
3.5972766876220703,
25.868608474731445
]
] |
[
true,
true,
true
] |
C2H101Nb96
|
C2H101Nb96
|
A101B96C2
|
[
"C",
"H",
"Nb"
] |
[
0.010050251256281407,
0.507537688442211,
0.4824120603015075
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6,
6
] | 199
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_6036",
"ocp100k_6036",
"ocp_all_6036"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001037726480837291326443
|
10010377264808372913264438278196085446523248492923357337737889656573659071746358803158355438870450202124348015055666175185937957338243923570870464503291375
| 2025-04-16T20:33:21
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -5.32867
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1123496139819334929204090
|
11234961398193349292040900328742922930054624799900614341061704248889634741663908226227602933893796690327473032971556853877606951850359891346966210436716205
|
5664473459212579156060891572256454515467712515826562678911198899623373922511072609779365162653153490910532690726413277170155302463214688981098794455033490
|
[
[
10.497573852539062,
0,
0
],
[
0,
13.580984115600586,
0
],
[
0,
0,
31.36393928527832
]
] |
[
[
2.6243934631347656,
9.05398941040039,
18.86737060546875
],
[
2.6243934631347656,
2.2634973526000977,
14.946877479553223
],
[
2.6243934631347656,
4.526994705200195,
18.86737060546875
],
[
2.6243934631347656,
11.317486763000488,
14.946877479553223
],
[
0,
4.526994705200195,
18.86737060546875
],
[
0,
11.317486763000488,
14.946877479553223
],
[
0,
9.05398941040039,
18.86737060546875
],
[
0,
2.2634973526000977,
14.946877479553223
],
[
3.9365901947021484,
6.790492057800293,
16.749794006347656
],
[
3.9365901947021484,
0,
12.829300880432129
],
[
3.9365901947021484,
8.351862907409668,
14.045419692993164
],
[
3.9365901947021484,
1.5613709688186646,
17.965911865234375
],
[
3.9365901947021484,
5.229121208190918,
14.045419692993164
],
[
3.9365901947021484,
12.019613265991211,
17.965911865234375
],
[
1.3121967315673828,
6.790492057800293,
13.143961906433105
],
[
1.3121967315673828,
0,
17.064453125
],
[
1.3121967315673828,
12.019613265991211,
11.92784309387207
],
[
1.3121967315673828,
5.229121208190918,
15.848335266113281
],
[
1.3121967315673828,
1.5613709688186646,
11.92784309387207
],
[
1.3121967315673828,
8.351862907409668,
15.848335266113281
],
[
7.873180389404297,
9.05398941040039,
18.86737060546875
],
[
7.873180389404297,
2.2634973526000977,
14.946877479553223
],
[
7.873180389404297,
4.526994705200195,
18.86737060546875
],
[
7.873180389404297,
11.317486763000488,
14.946877479553223
],
[
5.248786926269531,
4.526994705200195,
18.86737060546875
],
[
5.248786926269531,
11.317486763000488,
14.946877479553223
],
[
5.248786926269531,
9.05398941040039,
18.86737060546875
],
[
5.248786926269531,
2.2634973526000977,
14.946877479553223
],
[
9.18537712097168,
6.790492057800293,
16.749794006347656
],
[
9.18537712097168,
0,
12.829300880432129
],
[
9.18537712097168,
8.351862907409668,
14.045419692993164
],
[
9.18537712097168,
1.5613709688186646,
17.965911865234375
],
[
9.18537712097168,
5.229121208190918,
14.045419692993164
],
[
9.18537712097168,
12.019613265991211,
17.965911865234375
],
[
6.560983657836914,
6.790492057800293,
13.143961906433105
],
[
6.560983657836914,
0,
17.064453125
],
[
6.560983657836914,
12.019613265991211,
11.92784309387207
],
[
6.560983657836914,
5.229121208190918,
15.848335266113281
],
[
6.560983657836914,
1.5613709688186646,
11.92784309387207
],
[
6.560983657836914,
8.351862907409668,
15.848335266113281
],
[
3.9365901947021484,
6.790492057800293,
19.6153507232666
],
[
3.9365901947021484,
0,
15.694859504699707
],
[
3.9365901947021484,
10.83350944519043,
12.612640380859375
],
[
3.9365901947021484,
4.043017387390137,
16.533132553100586
],
[
3.9365901947021484,
2.7474749088287354,
12.612640380859375
],
[
3.9365901947021484,
9.53796672821045,
16.533132553100586
],
[
1.3121967315673828,
6.790492057800293,
18.119388580322266
],
[
1.3121967315673828,
0,
14.198895454406738
],
[
1.3121967315673828,
9.53796672821045,
13.36062240600586
],
[
1.3121967315673828,
2.7474749088287354,
17.28111457824707
],
[
1.3121967315673828,
4.043017387390137,
13.36062240600586
],
[
1.3121967315673828,
10.83350944519043,
17.28111457824707
],
[
9.18537712097168,
6.790492057800293,
19.6153507232666
],
[
9.18537712097168,
0,
15.694859504699707
],
[
9.18537712097168,
10.83350944519043,
12.612640380859375
],
[
9.18537712097168,
4.043017387390137,
16.533132553100586
],
[
9.18537712097168,
2.7474749088287354,
12.612640380859375
],
[
9.18537712097168,
9.53796672821045,
16.533132553100586
],
[
6.560983657836914,
6.790492057800293,
18.119388580322266
],
[
6.560983657836914,
0,
14.198895454406738
],
[
6.560983657836914,
9.53796672821045,
13.36062240600586
],
[
6.560983657836914,
2.7474749088287354,
17.28111457824707
],
[
6.560983657836914,
4.043017387390137,
13.36062240600586
],
[
6.560983657836914,
10.83350944519043,
17.28111457824707
],
[
1.3121967315673828,
6.790492057800293,
20.089387893676758
],
[
1.3121967315673828,
8.106850624084473,
20.849388122558594
],
[
1.3121967315673828,
4.720691680908203,
21.284387588500977
],
[
1.3121967315673828,
7.9113078117370605,
21.901369094848633
],
[
0.4385387599468231,
8.66791820526123,
20.59088134765625
],
[
2.18585467338562,
8.66791820526123,
20.59088134765625
],
[
1.3121967315673828,
5.560736179351807,
20.799388885498047
]
] |
[
true,
true,
true
] |
C2H4Al24OTa40
|
Al24C2H4OTa40
|
A40B24C4D2E
|
[
"Al",
"C",
"H",
"O",
"Ta"
] |
[
0.3380281690140845,
0.028169014084507043,
0.056338028169014086,
0.014084507042253521,
0.5633802816901409
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
6,
6,
1,
1,
1,
1,
8
] | 71
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_11576",
"ocp10k_36519",
"ocp100k_126519",
"ocp100k_101576",
"ocp_all_486847",
"ocp_all_461904"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001063126072158460795817
|
10010631260721584607958173271324054128643169410134954317947679732518002860523000738728030456725740490652241937621346788637732401086220222189769921678721259
| 2025-04-16T21:12:08
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.913058
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1260100400575390704660158
|
12601004005753907046601580291313224887355047690777928802948918703220250665215227744309634997403338724676492091810841285481048304399674295393744991800187413
|
9271585521161393912683210415387394798631450342668589821052992998854947685426982642820400269179998402416046520391517856648947939324182698274702472887177648
|
[
[
9.649059295654297,
0,
-1.8778281211853027
],
[
2.792062520980835,
9.998374938964844,
3.4177310466766357
],
[
0,
0,
38.251651763916016
]
] |
[
[
5.871553421020508,
3.7493906021118164,
15.028637886047363
],
[
0,
0,
18.78429412841797
],
[
0.6980156302452087,
2.499593734741211,
16.906465530395508
],
[
5.173537731170654,
1.2497968673706055,
16.906465530395508
],
[
7.760306358337402,
1.8746953010559082,
15.967551231384277
],
[
3.2847845554351807,
3.1244921684265137,
15.967551231384277
],
[
2.586768865585327,
0.6248984336853027,
17.845380783081055
],
[
8.458322525024414,
4.374289035797119,
14.089723587036133
],
[
5.871553421020508,
3.7493906021118164,
20.493160247802734
],
[
0,
0,
24.248815536499023
],
[
0.6980156302452087,
2.499593734741211,
22.370986938476562
],
[
5.173537731170654,
1.2497968673706055,
22.370986938476562
],
[
7.760306358337402,
1.8746953010559082,
21.43207359313965
],
[
3.2847845554351807,
3.1244921684265137,
21.43207359313965
],
[
2.586768865585327,
0.6248984336853027,
23.30990219116211
],
[
8.458322525024414,
4.374289035797119,
19.554244995117188
],
[
7.267584323883057,
8.748578071594238,
16.737503051757812
],
[
1.3960312604904175,
4.999187469482422,
20.493160247802734
],
[
2.0940468311309814,
7.498781204223633,
18.615331649780273
],
[
6.569569110870361,
6.248984336853027,
18.615331649780273
],
[
9.15633773803711,
6.87388277053833,
17.676416397094727
],
[
4.680815696716309,
8.123679161071777,
17.676416397094727
],
[
3.982800006866455,
5.624085903167725,
19.554244995117188
],
[
9.854352951049805,
9.373476028442383,
15.798588752746582
],
[
7.267584323883057,
8.748578071594238,
22.202024459838867
],
[
1.3960312604904175,
4.999187469482422,
25.95768165588379
],
[
2.0940468311309814,
7.498781204223633,
24.079853057861328
],
[
6.569569110870361,
6.248984336853027,
24.079853057861328
],
[
9.15633773803711,
6.87388277053833,
23.140939712524414
],
[
4.680815696716309,
8.123679161071777,
23.140939712524414
],
[
3.982800006866455,
5.624085903167725,
25.018766403198242
],
[
9.854352951049805,
9.373476028442383,
21.263111114501953
],
[
5.871553421020508,
3.7493906021118164,
17.76089859008789
],
[
0,
0,
16.052032470703125
],
[
0.6980156302452087,
2.499593734741211,
19.63872718811035
],
[
5.173537731170654,
1.2497968673706055,
14.17420482635498
],
[
8.458322525024414,
4.374289035797119,
16.821985244750977
],
[
2.586768865585327,
0.6248984336853027,
15.113119125366211
],
[
3.2847845554351807,
3.1244921684265137,
18.699811935424805
],
[
7.760306358337402,
1.8746953010559082,
13.23529052734375
],
[
5.871553421020508,
3.7493906021118164,
23.225419998168945
],
[
0,
0,
21.516555786132812
],
[
0.6980156302452087,
2.499593734741211,
25.103248596191406
],
[
5.173537731170654,
1.2497968673706055,
19.63872718811035
],
[
8.458322525024414,
4.374289035797119,
22.28650665283203
],
[
2.586768865585327,
0.6248984336853027,
20.577640533447266
],
[
3.2847845554351807,
3.1244921684265137,
24.164335250854492
],
[
7.760306358337402,
1.8746953010559082,
18.699811935424805
],
[
7.267584323883057,
8.748578071594238,
19.469764709472656
],
[
1.3960312604904175,
4.999187469482422,
17.76089859008789
],
[
2.0940468311309814,
7.498781204223633,
21.347591400146484
],
[
6.569569110870361,
6.248984336853027,
15.88306999206543
],
[
9.854352951049805,
9.373476028442383,
18.53084945678711
],
[
3.982800006866455,
5.624085903167725,
16.821985244750977
],
[
4.680815696716309,
8.123679161071777,
20.40867805480957
],
[
9.15633773803711,
6.87388277053833,
14.944156646728516
],
[
7.267584323883057,
8.748578071594238,
24.93428611755371
],
[
1.3960312604904175,
4.999187469482422,
23.225419998168945
],
[
2.0940468311309814,
7.498781204223633,
26.812114715576172
],
[
6.569569110870361,
6.248984336853027,
21.347591400146484
],
[
9.854352951049805,
9.373476028442383,
23.995370864868164
],
[
3.982800006866455,
5.624085903167725,
22.28650665283203
],
[
4.680815696716309,
8.123679161071777,
25.873199462890625
],
[
9.15633773803711,
6.87388277053833,
20.40867805480957
],
[
3.949061393737793,
5.503267765045166,
27.208078384399414
],
[
3.6343209743499756,
4.3761820793151855,
26.362056732177734
],
[
3.5070912837982178,
5.488918304443359,
28.182401657104492
],
[
2.9903807640075684,
3.638577699661255,
26.79348373413086
],
[
5.302120685577393,
5.597707271575928,
27.62834358215332
],
[
4.7193450927734375,
3.5107879638671875,
26.061845779418945
]
] |
[
true,
true,
true
] |
C2H2Nb32O2Tc32
|
CHNb16OTc16
|
A16B16CDE
|
[
"C",
"H",
"Nb",
"O",
"Tc"
] |
[
0.02857142857142857,
0.02857142857142857,
0.45714285714285713,
0.02857142857142857,
0.45714285714285713
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
6,
6,
1,
1,
8,
8
] | 70
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_26981",
"ocp10k_51924",
"ocp100k_141924",
"ocp100k_116981",
"ocp_all_502252",
"ocp_all_477309"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001180089780340522465730
|
10011800897803405224657305001351531539882177243346923434132437195004392631454729388698746778639969581662162199555771840762901063479612747501871511337619512
| 2025-04-16T21:52:07
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -9.827894
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1576591611737569551188032
|
1576591611737569551188032458307412316620438450618037337621465422533637627133323186759908184913980327219895579577834132845512073515097086786542809463845244
|
10493720974404451852611341066706353910877602805670920138807219634604339155616468211473541657971945419098334391186327322228823246678180338431118909123071736
|
[
[
8.555350303649902,
0,
0
],
[
0,
8.555350303649902,
0
],
[
0,
0,
30.26364517211914
]
] |
[
[
0,
0,
13.068391799926758
],
[
0,
0,
15.819632530212402
],
[
0,
0,
18.570873260498047
],
[
0,
2.851783275604248,
13.068391799926758
],
[
0,
2.851783275604248,
15.819632530212402
],
[
0,
2.851783275604248,
18.570873260498047
],
[
0,
5.703566551208496,
13.068391799926758
],
[
0,
5.703566551208496,
15.819632530212402
],
[
0,
5.703566551208496,
18.570873260498047
],
[
2.851783275604248,
0,
13.068391799926758
],
[
2.851783275604248,
0,
15.819632530212402
],
[
2.851783275604248,
0,
18.570873260498047
],
[
2.851783275604248,
2.851783275604248,
13.068391799926758
],
[
2.851783275604248,
2.851783275604248,
15.819632530212402
],
[
2.851783275604248,
2.851783275604248,
18.570873260498047
],
[
2.851783275604248,
5.703566551208496,
13.068391799926758
],
[
2.851783275604248,
5.703566551208496,
15.819632530212402
],
[
2.851783275604248,
5.703566551208496,
18.570873260498047
],
[
5.703566551208496,
0,
13.068391799926758
],
[
5.703566551208496,
0,
15.819632530212402
],
[
5.703566551208496,
0,
18.570873260498047
],
[
5.703566551208496,
2.851783275604248,
13.068391799926758
],
[
5.703566551208496,
2.851783275604248,
15.819632530212402
],
[
5.703566551208496,
2.851783275604248,
18.570873260498047
],
[
5.703566551208496,
5.703566551208496,
13.068391799926758
],
[
5.703566551208496,
5.703566551208496,
15.819632530212402
],
[
5.703566551208496,
5.703566551208496,
18.570873260498047
],
[
1.425891637802124,
1.425891637802124,
11.692771911621094
],
[
1.425891637802124,
1.425891637802124,
14.444012641906738
],
[
1.425891637802124,
1.425891637802124,
17.195253372192383
],
[
1.425891637802124,
4.277675151824951,
11.692771911621094
],
[
1.425891637802124,
4.277675151824951,
14.444012641906738
],
[
1.425891637802124,
4.277675151824951,
17.195253372192383
],
[
1.425891637802124,
7.129458427429199,
11.692771911621094
],
[
1.425891637802124,
7.129458427429199,
14.444012641906738
],
[
1.425891637802124,
7.129458427429199,
17.195253372192383
],
[
4.277675151824951,
1.425891637802124,
11.692771911621094
],
[
4.277675151824951,
1.425891637802124,
14.444012641906738
],
[
4.277675151824951,
1.425891637802124,
17.195253372192383
],
[
4.277675151824951,
4.277675151824951,
11.692771911621094
],
[
4.277675151824951,
4.277675151824951,
14.444012641906738
],
[
4.277675151824951,
4.277675151824951,
17.195253372192383
],
[
4.277675151824951,
7.129458427429199,
11.692771911621094
],
[
4.277675151824951,
7.129458427429199,
14.444012641906738
],
[
4.277675151824951,
7.129458427429199,
17.195253372192383
],
[
7.129458427429199,
1.425891637802124,
11.692771911621094
],
[
7.129458427429199,
1.425891637802124,
14.444012641906738
],
[
7.129458427429199,
1.425891637802124,
17.195253372192383
],
[
7.129458427429199,
4.277675151824951,
11.692771911621094
],
[
7.129458427429199,
4.277675151824951,
14.444012641906738
],
[
7.129458427429199,
4.277675151824951,
17.195253372192383
],
[
7.129458427429199,
7.129458427429199,
11.692771911621094
],
[
7.129458427429199,
7.129458427429199,
14.444012641906738
],
[
7.129458427429199,
7.129458427429199,
17.195253372192383
],
[
7.167832374572754,
4.316049098968506,
22.04643440246582
],
[
6.945193290710449,
4.093410015106201,
20.661781311035156
],
[
7.2672271728515625,
5.688500881195068,
22.56353759765625
],
[
7.298916339874268,
3.1740758419036865,
22.962739944458008
],
[
7.434598922729492,
5.660329818725586,
23.619991302490234
],
[
6.356928825378418,
6.21292781829834,
22.360477447509766
],
[
8.082497596740723,
6.19118070602417,
22.086519241333008
],
[
7.461421012878418,
3.532122850418091,
23.957874298095703
],
[
8.128152847290039,
2.568587303161621,
22.661657333374023
],
[
6.402584552764893,
2.59033465385437,
22.93561553955078
],
[
6.730393409729004,
3.878610134124756,
19.325883865356445
]
] |
[
true,
true,
true
] |
C2H6Mn27N2Ni27O
|
C2H6Mn27N2Ni27O
|
A27B27C6D2E2F
|
[
"C",
"H",
"Mn",
"N",
"Ni",
"O"
] |
[
0.03076923076923077,
0.09230769230769231,
0.4153846153846154,
0.03076923076923077,
0.4153846153846154,
0.015384615384615385
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
8
] | 65
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_4299",
"ocp100k_4299",
"ocp_all_4299"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001176926131492682826679
|
10011769261314926828266797108236324730632033882228672301649657164401913567116783084456907464313113917622512202095386347879471484654556033379785795711859464
| 2025-04-16T15:44:13
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.445665
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6641189377956943109303426
|
6641189377956943109303426702362167370399153413107176608537095665999513291838961003617159729747770508078840519376360136101535742297462507988210204890298266
|
2197732112220948363951160709281592345335999130277694063836718870421376770110150202926821954292017984050700942825291008080092425086400995245066108018078191
|
[
[
9.903773307800293,
0,
0
],
[
-2.7851574420928955,
9.482758522033691,
0
],
[
0,
0,
53.793182373046875
]
] |
[
[
-1.3925787210464478,
4.741379261016846,
23.224855422973633
],
[
3.5593080520629883,
4.741379261016846,
32.150482177734375
],
[
2.0213208198547363,
2.287087917327881,
26.76618003845215
],
[
6.973207473754883,
2.287087917327881,
28.609155654907227
],
[
0.14540842175483704,
7.1956706047058105,
28.609155654907227
],
[
5.09729528427124,
7.1956706047058105,
26.76618003845215
],
[
3.5593080520629883,
4.741379261016846,
36.67314910888672
],
[
-1.3925787210464478,
4.741379261016846,
18.702186584472656
],
[
6.973207473754883,
2.287087917327881,
13.31788444519043
],
[
2.0213208198547363,
2.287087917327881,
15.160859107971191
],
[
5.09729528427124,
7.1956706047058105,
15.160859107971191
],
[
0.14540842175483704,
7.1956706047058105,
13.31788444519043
],
[
1.0326497554779053,
7.969907283782959,
24.244035720825195
],
[
5.984536647796631,
7.969907283782959,
31.13129997253418
],
[
1.1340794563293457,
1.5128509998321533,
31.13129997253418
],
[
6.085966110229492,
1.5128509998321533,
24.244035720825195
],
[
0,
0,
23.045246124267578
],
[
4.9518866539001465,
0,
32.3300895690918
],
[
3.5593080520629883,
4.741379261016846,
22.923320770263672
],
[
-1.3925787210464478,
4.741379261016846,
32.4520149230957
],
[
8.284353256225586,
1.0332674980163574,
34.41181564331055
],
[
-1.165737271308899,
8.449490547180176,
34.41181564331055
],
[
5.984536647796631,
7.969907283782959,
37.69233322143555
],
[
1.0326497554779053,
7.969907283782959,
17.683002471923828
],
[
6.085966110229492,
1.5128509998321533,
17.683002471923828
],
[
1.1340794563293457,
1.5128509998321533,
37.69233322143555
],
[
4.9518866539001465,
0,
36.4935417175293
],
[
0,
0,
18.881793975830078
],
[
-1.3925787210464478,
4.741379261016846,
36.37161636352539
],
[
3.5593080520629883,
4.741379261016846,
19.003719329833984
],
[
3.3324663639068604,
1.0332674980163574,
20.963520050048828
],
[
3.786149501800537,
8.449490547180176,
20.963520050048828
],
[
1.7301990985870361,
5.655734539031982,
25.207815170288086
],
[
6.682085990905762,
5.655734539031982,
30.16752052307129
],
[
0.43653014302253723,
3.82702374458313,
30.16752052307129
],
[
5.388416767120361,
3.82702374458313,
25.207815170288086
],
[
-1.4164807796478271,
8.040397644042969,
25.207990646362305
],
[
3.5354058742523193,
8.040397644042969,
30.16734504699707
],
[
3.583209991455078,
1.4423609972000122,
30.16734504699707
],
[
8.535097122192383,
1.4423609972000122,
25.207990646362305
],
[
6.913547992706299,
5.972991466522217,
34.41181564331055
],
[
0.20506800711154938,
3.5097670555114746,
34.41181564331055
],
[
3.7886130809783936,
8.267078399658203,
34.41181564331055
],
[
3.330002784729004,
1.2156802415847778,
34.41181564331055
],
[
4.9518866539001465,
0,
26.162382125854492
],
[
0,
0,
29.212953567504883
],
[
2.0529046058654785,
2.145918369293213,
23.01475715637207
],
[
7.004791259765625,
2.145918369293213,
32.36057662963867
],
[
0.11382455378770828,
7.3368401527404785,
32.36057662963867
],
[
5.06571102142334,
7.3368401527404785,
23.01475715637207
],
[
6.682085990905762,
5.655734539031982,
38.65610885620117
],
[
1.7301990985870361,
5.655734539031982,
16.71922492980957
],
[
5.388416767120361,
3.82702374458313,
16.71922492980957
],
[
0.43653014302253723,
3.82702374458313,
38.65610885620117
],
[
3.5354058742523193,
8.040397644042969,
38.656288146972656
],
[
-1.4164807796478271,
8.040397644042969,
16.71904945373535
],
[
8.535097122192383,
1.4423609972000122,
16.71904945373535
],
[
3.583209991455078,
1.4423609972000122,
38.656288146972656
],
[
1.9616612195968628,
5.972991466522217,
20.963520050048828
],
[
5.156954765319824,
3.5097670555114746,
20.963520050048828
],
[
-1.163273572921753,
8.267078399658203,
20.963520050048828
],
[
8.281889915466309,
1.2156802415847778,
20.963520050048828
],
[
0,
0,
39.610679626464844
],
[
4.9518866539001465,
0,
15.764657974243164
],
[
7.004791259765625,
2.145918369293213,
36.46305465698242
],
[
2.0529046058654785,
2.145918369293213,
18.912282943725586
],
[
5.06571102142334,
7.3368401527404785,
18.912282943725586
],
[
0.11382455378770828,
7.3368401527404785,
36.46305465698242
],
[
-1.0482244491577148,
4.9757866859436035,
40.856468200683594
],
[
-1.0763362646102905,
6.463718891143799,
40.54716873168945
],
[
-1.099611759185791,
4.262782573699951,
40.060302734375
],
[
-0.8892412781715393,
4.22880744934082,
43.12116622924805
],
[
-1.9211726188659668,
6.91188907623291,
41.02705764770508
],
[
-0.17798152565956116,
6.9199371337890625,
40.9073371887207
],
[
-0.9537657499313354,
4.531974792480469,
42.202022552490234
],
[
-1.1736284494400024,
6.6535539627075195,
39.143280029296875
]
] |
[
true,
true,
true
] |
C2H4Cs12O2Sb20Se36
|
CCs6H2OSb10Se18
|
A18B10C6D2EF
|
[
"C",
"Cs",
"H",
"O",
"Sb",
"Se"
] |
[
0.02631578947368421,
0.15789473684210525,
0.05263157894736842,
0.02631578947368421,
0.2631578947368421,
0.47368421052631576
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
1,
1,
1,
8,
8
] | 76
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_29817",
"ocp10k_54760",
"ocp100k_144760",
"ocp100k_119817",
"ocp_all_480145",
"ocp_all_505088"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001261808229279719238023
|
1001261808229279719238023540348855195904888733132360755202260173816138429304307580687165233913970399247933574126058755134219320369465209283609240316525905
| 2025-04-16T22:03:29
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 0.710753
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6185077533588646025816066
|
6185077533588646025816066600073852763741848169467898794991417491021159074469998337629385620834305196019367447792493870438912663808959117120181821456706070
|
7156417394548722019294952652782706502764622323350750666754456555048163079175846462147025866474921595504469350943268797486306361789055337172135608549151834
|
[
[
9.688311576843262,
0,
0
],
[
0,
9.688311576843262,
0
],
[
0,
0,
50.869686126708984
]
] |
[
[
0,
0,
24.155630111694336
],
[
0,
2.4220778942108154,
29.673982620239258
],
[
2.4220778942108154,
2.4220778942108154,
26.71405601501465
],
[
2.4220778942108154,
0,
29.673982620239258
],
[
2.4220778942108154,
2.4220778942108154,
32.6339111328125
],
[
2.4220778942108154,
0,
21.195701599121094
],
[
0,
0,
18.235774993896484
],
[
0,
2.4220778942108154,
21.195701599121094
],
[
0,
4.844155788421631,
24.155630111694336
],
[
0,
7.266233921051025,
29.673982620239258
],
[
2.4220778942108154,
7.266233921051025,
26.71405601501465
],
[
2.4220778942108154,
4.844155788421631,
29.673982620239258
],
[
2.4220778942108154,
7.266233921051025,
32.6339111328125
],
[
2.4220778942108154,
4.844155788421631,
21.195701599121094
],
[
0,
4.844155788421631,
18.235774993896484
],
[
0,
7.266233921051025,
21.195701599121094
],
[
4.844155788421631,
0,
24.155630111694336
],
[
4.844155788421631,
2.4220778942108154,
29.673982620239258
],
[
7.266233921051025,
2.4220778942108154,
26.71405601501465
],
[
7.266233921051025,
0,
29.673982620239258
],
[
7.266233921051025,
2.4220778942108154,
32.6339111328125
],
[
7.266233921051025,
0,
21.195701599121094
],
[
4.844155788421631,
0,
18.235774993896484
],
[
4.844155788421631,
2.4220778942108154,
21.195701599121094
],
[
4.844155788421631,
4.844155788421631,
24.155630111694336
],
[
4.844155788421631,
7.266233921051025,
29.673982620239258
],
[
7.266233921051025,
7.266233921051025,
26.71405601501465
],
[
7.266233921051025,
4.844155788421631,
29.673982620239258
],
[
7.266233921051025,
7.266233921051025,
32.6339111328125
],
[
7.266233921051025,
4.844155788421631,
21.195701599121094
],
[
4.844155788421631,
4.844155788421631,
18.235774993896484
],
[
4.844155788421631,
7.266233921051025,
21.195701599121094
],
[
0,
0,
27.369855880737305
],
[
2.4220778942108154,
2.4220778942108154,
23.49983024597168
],
[
2.4220778942108154,
2.4220778942108154,
18.89157485961914
],
[
0,
0,
31.978111267089844
],
[
0,
4.844155788421631,
27.369855880737305
],
[
2.4220778942108154,
7.266233921051025,
23.49983024597168
],
[
2.4220778942108154,
7.266233921051025,
18.89157485961914
],
[
0,
4.844155788421631,
31.978111267089844
],
[
4.844155788421631,
0,
27.369855880737305
],
[
7.266233921051025,
2.4220778942108154,
23.49983024597168
],
[
7.266233921051025,
2.4220778942108154,
18.89157485961914
],
[
4.844155788421631,
0,
31.978111267089844
],
[
4.844155788421631,
4.844155788421631,
27.369855880737305
],
[
7.266233921051025,
7.266233921051025,
23.49983024597168
],
[
7.266233921051025,
7.266233921051025,
18.89157485961914
],
[
4.844155788421631,
4.844155788421631,
31.978111267089844
],
[
0.07047685235738754,
0.07047685235738754,
33.945030212402344
],
[
0.9886184334754944,
0.9886184334754944,
33.57919692993164
],
[
1.5273654460906982,
1.4826537370681763,
34.290592193603516
]
] |
[
true,
true,
true
] |
HCa32N2Sb16
|
Ca32HN2Sb16
|
A32B16C2D
|
[
"Ca",
"H",
"N",
"Sb"
] |
[
0.6274509803921569,
0.0196078431372549,
0.0392156862745098,
0.3137254901960784
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
7,
7,
1
] | 51
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_4185",
"ocp100k_4185",
"ocp_all_4185"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001280692783120991543679
|
10012806927831209915436793054869058519098455112745067193347401380489744760666602962954277395294993445430634668187555118101965535078958000629001715679541603
| 2025-04-16T18:44:30
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.415663
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2774661370162487093521835
|
2774661370162487093521835310807353776998452443566322696628594129194912787462333543484456025221936392432568128980905367960719892454516430535852526939484714
|
12517038338117887968228700895343525830602849957772757572439762620507055507057885849726429750155495420753594391987677230293274883228306829051393781434450977
|
[
[
9.696724891662598,
0,
0
],
[
0,
9.696724891662598,
0
],
[
0,
0,
31.54731559753418
]
] |
[
[
1.6161209344863892,
1.6161209344863892,
17.729190826416016
],
[
0,
0,
13.794140815734863
],
[
0,
0,
19.067646026611328
],
[
1.6161209344863892,
1.6161209344863892,
15.132596015930176
],
[
1.6161209344863892,
4.848362445831299,
17.729190826416016
],
[
0,
3.232241630554199,
13.794140815734863
],
[
0,
3.232241630554199,
19.067646026611328
],
[
1.6161209344863892,
4.848362445831299,
15.132596015930176
],
[
1.6161209344863892,
8.080604553222656,
17.729190826416016
],
[
0,
6.464483261108398,
13.794140815734863
],
[
0,
6.464483261108398,
19.067646026611328
],
[
1.6161209344863892,
8.080604553222656,
15.132596015930176
],
[
4.848362445831299,
1.6161209344863892,
17.729190826416016
],
[
3.232241630554199,
0,
13.794140815734863
],
[
3.232241630554199,
0,
19.067646026611328
],
[
4.848362445831299,
1.6161209344863892,
15.132596015930176
],
[
4.848362445831299,
4.848362445831299,
17.729190826416016
],
[
3.232241630554199,
3.232241630554199,
13.794140815734863
],
[
3.232241630554199,
3.232241630554199,
19.067646026611328
],
[
4.848362445831299,
4.848362445831299,
15.132596015930176
],
[
4.848362445831299,
8.080604553222656,
17.729190826416016
],
[
3.232241630554199,
6.464483261108398,
13.794140815734863
],
[
3.232241630554199,
6.464483261108398,
19.067646026611328
],
[
4.848362445831299,
8.080604553222656,
15.132596015930176
],
[
8.080604553222656,
1.6161209344863892,
17.729190826416016
],
[
6.464483261108398,
0,
13.794140815734863
],
[
6.464483261108398,
0,
19.067646026611328
],
[
8.080604553222656,
1.6161209344863892,
15.132596015930176
],
[
8.080604553222656,
4.848362445831299,
17.729190826416016
],
[
6.464483261108398,
3.232241630554199,
13.794140815734863
],
[
6.464483261108398,
3.232241630554199,
19.067646026611328
],
[
8.080604553222656,
4.848362445831299,
15.132596015930176
],
[
8.080604553222656,
8.080604553222656,
17.729190826416016
],
[
6.464483261108398,
6.464483261108398,
13.794140815734863
],
[
6.464483261108398,
6.464483261108398,
19.067646026611328
],
[
8.080604553222656,
8.080604553222656,
15.132596015930176
],
[
0,
0,
16.430892944335938
],
[
0,
3.232241630554199,
16.430892944335938
],
[
0,
6.464483261108398,
16.430892944335938
],
[
3.232241630554199,
0,
16.430892944335938
],
[
3.232241630554199,
3.232241630554199,
16.430892944335938
],
[
3.232241630554199,
6.464483261108398,
16.430892944335938
],
[
6.464483261108398,
0,
16.430892944335938
],
[
6.464483261108398,
3.232241630554199,
16.430892944335938
],
[
6.464483261108398,
6.464483261108398,
16.430892944335938
],
[
1.6161209344863892,
1.6161209344863892,
12.487479209899902
],
[
1.6161209344863892,
4.848362445831299,
12.487479209899902
],
[
1.6161209344863892,
8.080604553222656,
12.487479209899902
],
[
4.848362445831299,
1.6161209344863892,
12.487479209899902
],
[
4.848362445831299,
4.848362445831299,
12.487479209899902
],
[
4.848362445831299,
8.080604553222656,
12.487479209899902
],
[
8.080604553222656,
1.6161209344863892,
12.487479209899902
],
[
8.080604553222656,
4.848362445831299,
12.487479209899902
],
[
8.080604553222656,
8.080604553222656,
12.487479209899902
],
[
0.8634955883026123,
1.6161209344863892,
19.44104766845703
],
[
1.8330180644989014,
1.6161209344863892,
20.6117000579834
],
[
2.060502052307129,
0.6073075532913208,
20.886375427246094
],
[
1.3876405954360962,
2.120527505874634,
21.443632125854492
],
[
2.733363389968872,
2.120527505874634,
20.329118728637695
]
] |
[
true,
true,
true
] |
C2H3Mo9Si36W9
|
C2H3Mo9Si36W9
|
A36B9C9D3E2
|
[
"C",
"H",
"Mo",
"Si",
"W"
] |
[
0.03389830508474576,
0.05084745762711865,
0.15254237288135594,
0.6101694915254238,
0.15254237288135594
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
42,
42,
42,
42,
42,
42,
42,
42,
42,
74,
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
1,
1,
1
] | 59
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_9822",
"ocp100k_9822",
"ocp_all_9822"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001266390462835561412853
|
10012663904628355614128535138615496644995798129590944202640718485317782963658270396310019445603659306395056684935815731067802961448765615737256120000054395
| 2025-04-16T18:59:47
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.005791
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1120703367288319133910001
|
11207033672883191339100014316598117432128088226490499413799255519592650955132687051940776679026894481356193551603305669770947668748201020983447437382022083
|
1734735387634808187994697399150472501626498873009518532261802004077545171618505568540412205099134406676847759166950703556839865719540124716174164111318165
|
[
[
11.610079765319824,
0,
0.6098787188529968
],
[
1.9229485988616943,
11.796380996704102,
0.331317663192749
],
[
0,
0,
36.93791580200195
]
] |
[
[
1.1611686944961548,
0.2490796446800232,
14.833093643188477
],
[
4.698638916015625,
10.079397201538086,
21.367156982421875
],
[
5.031195163726807,
0.2490796446800232,
15.036386489868164
],
[
8.568665504455566,
10.079397201538086,
21.570449829101562
],
[
8.90122127532959,
0.2490796446800232,
15.239679336547852
],
[
12.438692092895508,
10.079397201538086,
21.77374267578125
],
[
1.1777065992355347,
3.0355889797210693,
14.518268585205078
],
[
2.7922282218933105,
1.0695254802703857,
20.72101593017578
],
[
3.2004010677337646,
0.061998240649700165,
12.950750350952148
],
[
2.867845058441162,
9.892315864562988,
19.28152084350586
],
[
4.529847145080566,
4.638594627380371,
24.580402374267578
],
[
2.915325164794922,
6.604658126831055,
18.377656936645508
],
[
1.1299902200698853,
6.318607807159424,
15.426630020141602
],
[
2.7445120811462402,
4.35254430770874,
21.629377365112305
],
[
4.667426109313965,
7.477090835571289,
21.961349487304688
],
[
3.0529043674468994,
9.443154335021973,
15.7586030960083
],
[
0.9912534356117249,
3.533160924911499,
18.067720413208008
],
[
2.6057751178741455,
1.5670974254608154,
24.27046775817871
],
[
2.662686824798584,
10.42204475402832,
23.187055587768555
],
[
2.9952430725097656,
0.5917266607284546,
16.856285095214844
],
[
5.047732830047607,
3.0355889797210693,
14.721561431884766
],
[
6.662254810333252,
1.0695254802703857,
20.92430877685547
],
[
7.070427417755127,
0.061998240649700165,
13.154043197631836
],
[
6.7378716468811035,
9.892315864562988,
19.48481559753418
],
[
8.399873733520508,
4.638594627380371,
24.783695220947266
],
[
6.785351753234863,
6.604658126831055,
18.580949783325195
],
[
5.000016689300537,
6.318607807159424,
15.629922866821289
],
[
6.614538192749023,
4.35254430770874,
21.832670211791992
],
[
8.537452697753906,
7.477090835571289,
22.164642333984375
],
[
6.922930717468262,
9.443154335021973,
15.961895942687988
],
[
4.8612799644470215,
3.533160924911499,
18.271013259887695
],
[
6.475801467895508,
1.5670974254608154,
24.4737606048584
],
[
6.532713413238525,
10.42204475402832,
23.390348434448242
],
[
6.865269184112549,
0.5917266607284546,
17.05957794189453
],
[
8.91775894165039,
3.0355889797210693,
14.924854278564453
],
[
10.532280921936035,
1.0695254802703857,
21.127601623535156
],
[
10.940454483032227,
0.061998240649700165,
13.357336044311523
],
[
10.607897758483887,
9.892315864562988,
19.688108444213867
],
[
12.269899368286133,
4.638594627380371,
24.986988067626953
],
[
10.655378341674805,
6.604658126831055,
18.784242630004883
],
[
8.87004280090332,
6.318607807159424,
15.833215713500977
],
[
10.484564781188965,
4.35254430770874,
22.03596305847168
],
[
12.407479286193848,
7.477090835571289,
22.367935180664062
],
[
10.792957305908203,
9.443154335021973,
16.16518783569336
],
[
8.731306076049805,
3.533160924911499,
18.474306106567383
],
[
10.34582805633545,
1.5670974254608154,
24.677053451538086
],
[
10.402739524841309,
10.42204475402832,
23.59364128112793
],
[
10.735296249389648,
0.5917266607284546,
17.26287078857422
],
[
2.639451265335083,
6.692836761474609,
23.62938690185547
],
[
4.894955635070801,
8.658900260925293,
17.629934310913086
],
[
3.0185625553131104,
4.319085121154785,
16.4123592376709
],
[
0.7630577683448792,
2.3530216217041016,
22.411813735961914
],
[
4.763846397399902,
5.512945652008057,
20.125829696655273
],
[
3.149324417114258,
7.47900915145874,
13.923083305358887
],
[
3.219085216522217,
2.788745880126953,
12.595067977905273
],
[
0.9635804891586304,
0.8226823210716248,
18.594520568847656
],
[
6.509477615356445,
6.692836761474609,
23.832679748535156
],
[
8.764982223510742,
8.658900260925293,
17.833227157592773
],
[
6.888588905334473,
4.319085121154785,
16.615652084350586
],
[
4.633084297180176,
2.3530216217041016,
22.6151065826416
],
[
8.633872985839844,
5.512945652008057,
20.32912254333496
],
[
7.019350528717041,
7.47900915145874,
14.126376152038574
],
[
7.089111804962158,
2.788745880126953,
12.798360824584961
],
[
4.833607196807861,
0.8226823210716248,
18.797813415527344
],
[
10.379504203796387,
6.692836761474609,
24.035972595214844
],
[
12.635008811950684,
8.658900260925293,
18.03652000427246
],
[
10.758615493774414,
4.319085121154785,
16.818944931030273
],
[
8.503110885620117,
2.3530216217041016,
22.81839942932129
],
[
12.503898620605469,
5.512945652008057,
20.53241539001465
],
[
10.88937759399414,
7.47900915145874,
14.329668998718262
],
[
10.959137916564941,
2.788745880126953,
13.001653671264648
],
[
8.703633308410645,
0.8226823210716248,
19.00110626220703
],
[
11.635501861572266,
7.339168548583984,
26.400714874267578
],
[
11.659643173217773,
5.832268238067627,
26.203060150146484
],
[
11.583641052246094,
7.7484941482543945,
27.38796615600586
],
[
11.624776840209961,
5.180814743041992,
27.051172256469727
],
[
11.68177318572998,
8.203714370727539,
25.275184631347656
]
] |
[
true,
true,
true
] |
C2H2Cd6OS42Y24
|
C2Cd6H2OS42Y24
|
A42B24C6D2E2F
|
[
"C",
"Cd",
"H",
"O",
"S",
"Y"
] |
[
0.025974025974025976,
0.07792207792207792,
0.025974025974025976,
0.012987012987012988,
0.5454545454545454,
0.3116883116883117
] |
[
48,
48,
48,
48,
48,
48,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
1,
1,
8
] | 77
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_23273",
"ocp10k_48216",
"ocp100k_113273",
"ocp100k_138216",
"ocp_all_498544",
"ocp_all_473601"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001381644961587596525706
|
10013816449615875965257065366455844215799027225152252562002612762981501380404817444638975638061841254467605548936587871038263782709707358177118565717821269
| 2025-04-16T18:12:42
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.675403
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8455977906556811197990080
|
8455977906556811197990080381359707906546000708017758740249557056536457463346068485698636637004207447404292273360272163745189464360913364580309648702013107
|
7074849025429738961923815073771360215939926356918010822294526490320599384491462219310268332662120051089508721337606311710094098556623347378035209262736505
|
[
[
8.590666770935059,
0,
0
],
[
-4.295333385467529,
7.439735412597656,
0
],
[
0,
0,
31.564123153686523
]
] |
[
[
4.295333385467529,
0,
15.343670845031738
],
[
2.1476664543151855,
1.2399559020996094,
11.836545944213867
],
[
4.295333155823755e-8,
2.4799118041992188,
18.85079574584961
],
[
2.1476666927337646,
3.719867706298828,
15.343670845031738
],
[
-4.295333155823755e-8,
4.9598236083984375,
11.836545944213867
],
[
-2.1476664543151855,
6.199779510498047,
18.85079574584961
],
[
0,
0,
15.343670845031738
],
[
6.442999839782715,
1.2399559020996094,
11.836545944213867
],
[
4.295333385467529,
2.4799118041992188,
18.85079574584961
],
[
-2.1476666927337646,
3.719867706298828,
15.343670845031738
],
[
4.295332908630371,
4.9598236083984375,
11.836545944213867
],
[
2.1476666927337646,
6.199779510498047,
18.85079574584961
],
[
4.295333155823755e-8,
2.4799118041992188,
13.590108871459961
],
[
4.295333385467529,
0,
20.604358673095703
],
[
2.1476664543151855,
1.2399559020996094,
17.09723472595215
],
[
-2.1476664543151855,
6.199779510498047,
13.590108871459961
],
[
2.1476666927337646,
3.719867706298828,
20.604358673095703
],
[
-4.295333155823755e-8,
4.9598236083984375,
17.09723472595215
],
[
4.295333385467529,
2.4799118041992188,
13.590108871459961
],
[
0,
0,
20.604358673095703
],
[
6.442999839782715,
1.2399559020996094,
17.09723472595215
],
[
2.1476666927337646,
6.199779510498047,
13.590108871459961
],
[
-2.1476666927337646,
3.719867706298828,
20.604358673095703
],
[
4.295332908630371,
4.9598236083984375,
17.09723472595215
],
[
2.1476664543151855,
1.2399559020996094,
19.727577209472656
],
[
4.295333155823755e-8,
2.4799118041992188,
16.2204532623291
],
[
0,
0,
12.713327407836914
],
[
0,
0,
17.974014282226562
],
[
2.1476664543151855,
1.2399559020996094,
14.466890335083008
],
[
4.295333155823755e-8,
2.4799118041992188,
10.959765434265137
],
[
-4.295333155823755e-8,
4.9598236083984375,
19.727577209472656
],
[
-2.1476664543151855,
6.199779510498047,
16.2204532623291
],
[
-2.1476666927337646,
3.719867706298828,
12.713327407836914
],
[
-2.1476666927337646,
3.719867706298828,
17.974014282226562
],
[
-4.295333155823755e-8,
4.9598236083984375,
14.466890335083008
],
[
-2.1476664543151855,
6.199779510498047,
10.959765434265137
],
[
6.442999839782715,
1.2399559020996094,
19.727577209472656
],
[
4.295333385467529,
2.4799118041992188,
16.2204532623291
],
[
4.295333385467529,
0,
12.713327407836914
],
[
4.295333385467529,
0,
17.974014282226562
],
[
6.442999839782715,
1.2399559020996094,
14.466890335083008
],
[
4.295333385467529,
2.4799118041992188,
10.959765434265137
],
[
4.295332908630371,
4.9598236083984375,
19.727577209472656
],
[
2.1476666927337646,
6.199779510498047,
16.2204532623291
],
[
2.1476666927337646,
3.719867706298828,
12.713327407836914
],
[
2.1476666927337646,
3.719867706298828,
17.974014282226562
],
[
4.295332908630371,
4.9598236083984375,
14.466890335083008
],
[
2.1476666927337646,
6.199779510498047,
10.959765434265137
],
[
4.295333155823755e-8,
2.4799118041992188,
21.15079689025879
],
[
-1.471970944062767e-16,
3.912992238998413,
21.657432556152344
],
[
-0.8736579418182373,
1.9755051136016846,
21.5074405670166
],
[
1.9514415264129639,
1.3532464504241943,
21.94741439819336
],
[
-1.471970944062767e-16,
3.912992238998413,
22.727432250976562
],
[
-0.8736579418182373,
4.417368412017822,
21.300743103027344
],
[
0.8736578822135925,
4.417368412017822,
21.300743103027344
],
[
1.1594338417053223,
1.8105123043060303,
21.624101638793945
]
] |
[
true,
true,
true
] |
C2H5Mo12ORu12V24
|
C2H5Mo12ORu12V24
|
A24B12C12D5E2F
|
[
"C",
"H",
"Mo",
"O",
"Ru",
"V"
] |
[
0.03571428571428571,
0.08928571428571429,
0.21428571428571427,
0.017857142857142856,
0.21428571428571427,
0.42857142857142855
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
1,
1,
1,
1,
1,
8
] | 56
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_28698",
"ocp10k_53641",
"ocp100k_143641",
"ocp100k_118698",
"ocp_all_479026",
"ocp_all_503969"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001396649585442232078107
|
1001396649585442232078107945194944093550054025991700371658475560128260443136976208009168630331288696337152060835628998984650660543500922732647024117946822
| 2025-04-16T17:50:49
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.095213
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6343975743309724633451045
|
6343975743309724633451045796470043540419496543749311087632762531215715669491507680376933334378206354219526629240866452844310852178418544745291930084984478
|
2298394807660877685616023321387022998937474873912355780325044730818382439844867377933091550350650553880922363571333298658355963077527882202136350403957920
|
[
[
12.323695182800293,
0,
-1.668276071548462
],
[
-5.606108665466309,
13.570829391479492,
2.1542038917541504
],
[
0,
0,
33.73950958251953
]
] |
[
[
5.402261257171631,
0.4746086895465851,
16.91633415222168
],
[
6.272157192230225,
4.998218536376953,
13.514840126037598
],
[
-3.127692699432373,
9.521828651428223,
17.126827239990234
],
[
4.415726661682129,
11.822300910949707,
17.295419692993164
],
[
0.621985673904419,
2.7750816345214844,
18.753204345703125
],
[
1.4918817281723022,
7.298691272735596,
15.351709365844727
],
[
7.31736421585083,
0.8709101676940918,
13.113208770751953
],
[
-2.0824859142303467,
5.394520282745361,
16.725196838378906
],
[
0.8413592576980591,
9.918129920959473,
18.668907165527344
],
[
6.586491107940674,
3.5290164947509766,
16.46128273010254
],
[
-2.813358783721924,
8.052626609802246,
20.07326889038086
],
[
-1.94346284866333,
12.576236724853516,
16.671775817871094
],
[
1.966916561126709,
5.752153396606445,
18.236400604248047
],
[
2.8368124961853027,
10.275763511657715,
14.834905624389648
],
[
11.366766929626465,
1.2285436391830444,
14.62441349029541
],
[
2.617439031600952,
3.1327152252197266,
14.91920280456543
],
[
5.541284084320068,
7.656324863433838,
16.862913131713867
],
[
-3.8585658073425293,
12.17993450164795,
20.47490119934082
],
[
4.967401504516602,
2.001812696456909,
14.016205787658691
],
[
7.891246795654297,
6.5254225730896,
15.959917068481445
],
[
-1.5086032152175903,
11.049032211303711,
19.571903228759766
],
[
3.0121233463287354,
1.6248451471328735,
17.834768295288086
],
[
3.882019519805908,
6.1484551429748535,
14.43327522277832
],
[
6.805864334106445,
10.672064781188965,
16.376985549926758
],
[
8.976628303527832,
2.3787801265716553,
15.542847633361816
],
[
-0.4232212007045746,
6.902390003204346,
19.154834747314453
],
[
0.44667479395866394,
11.425999641418457,
15.753340721130371
],
[
6.115166664123535,
13.310837745666504,
19.70962142944336
],
[
0.26747649908065796,
4.263617515563965,
15.822199821472168
],
[
3.191321611404419,
8.787227630615234,
17.765911102294922
],
[
7.456210136413574,
0.4746086895465851,
22.261539459228516
],
[
8.326106071472168,
4.998218536376953,
18.86004638671875
],
[
-1.0737435817718506,
9.521828651428223,
22.47203254699707
],
[
6.4696760177612305,
11.822300910949707,
22.640626907348633
],
[
2.6759347915649414,
2.7750816345214844,
24.09840965270996
],
[
3.5458309650421143,
7.298691272735596,
20.696914672851562
],
[
9.371313095092773,
0.8709101676940918,
18.45841407775879
],
[
-0.028536833822727203,
5.394520282745361,
22.070402145385742
],
[
2.895308256149292,
9.918129920959473,
24.01411247253418
],
[
8.640439987182617,
3.5290164947509766,
21.806488037109375
],
[
-0.7594097852706909,
8.052626609802246,
25.418474197387695
],
[
0.11048635095357895,
12.576236724853516,
22.01698112487793
],
[
4.020865440368652,
5.752153396606445,
23.581605911254883
],
[
4.890761852264404,
10.275763511657715,
20.180110931396484
],
[
1.0970205068588257,
1.2285436391830444,
21.637895584106445
],
[
4.671388149261475,
3.1327152252197266,
20.264408111572266
],
[
7.59523344039917,
7.656324863433838,
22.208118438720703
],
[
-1.8046165704727173,
12.17993450164795,
25.820106506347656
],
[
7.021350860595703,
2.001812696456909,
19.361412048339844
],
[
-2.3784992694854736,
6.5254225730896,
22.973398208618164
],
[
0.5453459024429321,
11.049032211303711,
24.917110443115234
],
[
5.066072463989258,
1.6248451471328735,
23.179975509643555
],
[
5.935968399047852,
6.1484551429748535,
19.778480529785156
],
[
-3.463881254196167,
10.672064781188965,
23.390466690063477
],
[
11.030577659606934,
2.3787801265716553,
20.88805389404297
],
[
1.630728006362915,
6.902390003204346,
24.50004005432129
],
[
2.500623941421509,
11.425999641418457,
21.098546981811523
],
[
-4.154579162597656,
13.310837745666504,
26.723102569580078
],
[
2.321425676345825,
4.263617515563965,
21.167404174804688
],
[
5.245270729064941,
8.787227630615234,
23.111116409301758
],
[
1.1558973789215088,
2.2021524906158447,
16.54376792907715
],
[
4.079742431640625,
6.725762367248535,
18.487478256225586
],
[
4.949638366699219,
11.249372482299805,
15.085983276367188
],
[
10.45161247253418,
3.288135528564453,
13.979825019836426
],
[
1.051762342453003,
7.8117451667785645,
17.591812133789062
],
[
3.9756076335906982,
12.335354804992676,
19.5355224609375
],
[
-2.360938310623169,
13.143290519714355,
18.90317726135254
],
[
6.169015407562256,
4.096070766448975,
18.692684173583984
],
[
7.03891134262085,
8.619680404663086,
15.291189193725586
],
[
4.480732440948486,
2.528407573699951,
16.26241111755371
],
[
7.404577255249023,
7.052017688751221,
18.20612335205078
],
[
-4.049221515655518,
11.575627326965332,
16.472904205322266
],
[
8.743581771850586,
4.431164264678955,
16.628644943237305
],
[
-0.6562681198120117,
8.954773902893066,
20.240631103515625
],
[
0.213627889752388,
13.478384017944336,
16.83913803100586
],
[
11.806885719299316,
0.7154898047447205,
12.384310722351074
],
[
2.4070358276367188,
5.239099502563477,
15.996297836303711
],
[
5.330881118774414,
9.762709617614746,
17.94001007080078
],
[
9.208159446716309,
0.33218908309936523,
14.445850372314453
],
[
-0.19169050455093384,
4.855798721313477,
18.057836532592773
],
[
0.6782054305076599,
9.379408836364746,
14.656342506408691
],
[
7.115544319152832,
2.9445016384124756,
14.25371265411377
],
[
-2.2843055725097656,
7.468111515045166,
17.865699768066406
],
[
0.6395397186279297,
11.991721153259277,
19.809410095214844
],
[
7.508019924163818,
1.4752177000045776,
17.115205764770508
],
[
8.37791633605957,
5.9988274574279785,
13.71371078491211
],
[
-1.021934151649475,
10.52243709564209,
17.325698852539062
],
[
10.832854270935059,
1.8014729022979736,
16.833850860595703
],
[
-0.6209443807601929,
6.325082778930664,
15.100631713867188
],
[
2.302900791168213,
10.848692893981934,
17.044342041015625
],
[
2.819258451461792,
1.0591238737106323,
13.778698921203613
],
[
5.743103504180908,
5.582733631134033,
15.722410202026367
],
[
-3.6567461490631104,
10.106343269348145,
19.33439826965332
],
[
2.780592918395996,
3.671436309814453,
18.931766510009766
],
[
3.65048885345459,
8.195046424865723,
15.530272483825684
],
[
6.574334144592285,
12.718655586242676,
17.473983764648438
],
[
3.2098464965820312,
2.2021524906158447,
21.888973236083984
],
[
6.133691787719727,
6.725762367248535,
23.832683563232422
],
[
7.00358772277832,
11.249372482299805,
20.431188583374023
],
[
0.18186624348163605,
3.288135528564453,
20.99330711364746
],
[
3.1057114601135254,
7.8117451667785645,
22.9370174407959
],
[
6.029556751251221,
12.335354804992676,
24.880727767944336
],
[
-0.30698928236961365,
13.143290519714355,
24.248382568359375
],
[
8.2229642868042,
4.096070766448975,
24.03788948059082
],
[
-3.230834484100342,
8.619680404663086,
22.304670333862305
],
[
6.53468132019043,
2.528407573699951,
21.607616424560547
],
[
-2.865168333053589,
7.052017688751221,
25.2196044921875
],
[
-1.9952723979949951,
11.575627326965332,
21.8181095123291
],
[
-1.5261640548706055,
4.431164264678955,
23.642126083374023
],
[
1.3976811170578003,
8.954773902893066,
25.58583641052246
],
[
2.2675771713256836,
13.478384017944336,
22.184343338012695
],
[
1.537139892578125,
0.7154898047447205,
19.39779281616211
],
[
4.46098518371582,
5.239099502563477,
21.341503143310547
],
[
7.384830474853516,
9.762709617614746,
23.285215377807617
],
[
11.26210880279541,
0.33218908309936523,
19.79105567932129
],
[
1.8622586727142334,
4.855798721313477,
23.403043746948242
],
[
2.732154607772827,
9.379408836364746,
20.001548767089844
],
[
9.169493675231934,
2.9445016384124756,
19.59891700744629
],
[
-0.23035627603530884,
7.468111515045166,
23.210905075073242
],
[
2.693488836288452,
11.991721153259277,
25.15461540222168
],
[
9.561968803405762,
1.4752177000045776,
22.460411071777344
],
[
-1.8918300867080688,
5.9988274574279785,
20.727191925048828
],
[
1.032015085220337,
10.52243709564209,
22.6709041595459
],
[
0.5631088614463806,
1.8014729022979736,
23.847332000732422
],
[
1.4330048561096191,
6.325082778930664,
20.445837020874023
],
[
4.3568501472473145,
10.848692893981934,
22.389549255371094
],
[
4.8732075691223145,
1.0591238737106323,
19.123905181884766
],
[
7.79705286026001,
5.582733631134033,
21.067615509033203
],
[
-1.602797031402588,
10.106343269348145,
24.679603576660156
],
[
4.8345417976379395,
3.671436309814453,
24.2769718170166
],
[
5.704437732696533,
8.195046424865723,
20.875478744506836
],
[
-3.6954119205474854,
12.718655586242676,
24.487464904785156
],
[
-1.172157645225525,
6.0926833152771,
24.468158721923828
],
[
-0.9824644327163696,
5.39396333694458,
25.804649353027344
],
[
-0.9439846873283386,
4.3255791664123535,
25.849092483520508
],
[
-0.8874099850654602,
5.970484733581543,
26.70102310180664
]
] |
[
true,
true,
true
] |
C2H2Cr60S72
|
CCr30HS36
|
A36B30CD
|
[
"C",
"Cr",
"H",
"S"
] |
[
0.014705882352941176,
0.4411764705882353,
0.014705882352941176,
0.5294117647058824
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
6,
1,
1
] | 136
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_33394",
"ocp10k_58337",
"ocp100k_123394",
"ocp100k_148337",
"ocp_all_483722",
"ocp_all_508665"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001406069593634638167816
|
10014060695936346381678160188774712675121432774541155788744107311546618901788427810798482460905338892899993162220233877253753719771735929771190789876118489
| 2025-04-16T16:22:41
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.974781
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9739571689945013221453984
|
9739571689945013221453984953387896107411034220664192895749544905387591452708318948490169640187171010323853997019048149097777235747512720334591249307524449
|
2370684784641900767006308666848949607527305786442586019369189140211995919743301272937950724397780975888033294744462261246047746935177358676382796746665658
|
[
[
11.193629264831543,
0,
0
],
[
0,
12.105403900146484,
0.2244967520236969
],
[
0,
0,
34.47037124633789
]
] |
[
[
0.9328024387359619,
7.012511730194092,
17.65033531188965
],
[
0.9328024387359619,
11.047646522521973,
14.852636337280273
],
[
0.9328024387359619,
2.97737717628479,
20.448034286499023
],
[
2.7984073162078857,
9.128026962280273,
15.07596492767334
],
[
2.7984073162078857,
1.0577574968338013,
20.671361923217773
],
[
2.7984073162078857,
5.092892169952393,
17.87366485595703
],
[
0.9328024387359619,
6.493880271911621,
21.21110725402832
],
[
0.9328024387359619,
10.52901554107666,
18.413408279418945
],
[
0.9328024387359619,
2.4587457180023193,
15.391212463378906
],
[
2.7984073162078857,
9.646657943725586,
20.13278579711914
],
[
2.7984073162078857,
1.576388955116272,
17.110591888427734
],
[
2.7984073162078857,
5.611523628234863,
14.312891960144043
],
[
2.7984073162078857,
8.79888916015625,
17.733633041381836
],
[
2.7984073162078857,
0.7286196947097778,
14.711438179016113
],
[
2.7984073162078857,
4.763754367828369,
20.53133201599121
],
[
0.9328024387359619,
7.341649532318115,
14.992667198181152
],
[
0.9328024387359619,
11.376784324645996,
20.81256103515625
],
[
0.9328024387359619,
3.3065149784088135,
17.79036521911621
],
[
2.7984073162078857,
7.042356014251709,
19.508974075317383
],
[
2.7984073162078857,
11.07749080657959,
16.711275100708008
],
[
2.7984073162078857,
3.007221221923828,
13.689079284667969
],
[
0.9328024387359619,
9.098182678222656,
13.217326164245605
],
[
0.9328024387359619,
1.0279133319854736,
18.81272315979004
],
[
0.9328024387359619,
5.063047885894775,
16.015024185180664
],
[
4.664012432098389,
7.012511730194092,
17.65033531188965
],
[
4.664012432098389,
11.047646522521973,
14.852636337280273
],
[
4.664012432098389,
2.97737717628479,
20.448034286499023
],
[
6.5296173095703125,
9.128026962280273,
15.07596492767334
],
[
6.5296173095703125,
1.0577574968338013,
20.671361923217773
],
[
6.5296173095703125,
5.092892169952393,
17.87366485595703
],
[
4.664012432098389,
6.493880271911621,
21.21110725402832
],
[
4.664012432098389,
10.52901554107666,
18.413408279418945
],
[
4.664012432098389,
2.4587457180023193,
15.391212463378906
],
[
6.5296173095703125,
9.646657943725586,
20.13278579711914
],
[
6.5296173095703125,
1.576388955116272,
17.110591888427734
],
[
6.5296173095703125,
5.611523628234863,
14.312891960144043
],
[
6.5296173095703125,
8.79888916015625,
17.733633041381836
],
[
6.5296173095703125,
0.7286196947097778,
14.711438179016113
],
[
6.5296173095703125,
4.763754367828369,
20.53133201599121
],
[
4.664012432098389,
7.341649532318115,
14.992667198181152
],
[
4.664012432098389,
11.376784324645996,
20.81256103515625
],
[
4.664012432098389,
3.3065149784088135,
17.79036521911621
],
[
6.5296173095703125,
7.042356014251709,
19.508974075317383
],
[
6.5296173095703125,
11.07749080657959,
16.711275100708008
],
[
6.5296173095703125,
3.007221221923828,
13.689079284667969
],
[
4.664012432098389,
9.098182678222656,
13.217326164245605
],
[
4.664012432098389,
1.0279133319854736,
18.81272315979004
],
[
4.664012432098389,
5.063047885894775,
16.015024185180664
],
[
8.395221710205078,
7.012511730194092,
17.65033531188965
],
[
8.395221710205078,
11.047646522521973,
14.852636337280273
],
[
8.395221710205078,
2.97737717628479,
20.448034286499023
],
[
10.26082706451416,
9.128026962280273,
15.07596492767334
],
[
10.26082706451416,
1.0577574968338013,
20.671361923217773
],
[
10.26082706451416,
5.092892169952393,
17.87366485595703
],
[
8.395221710205078,
6.493880271911621,
21.21110725402832
],
[
8.395221710205078,
10.52901554107666,
18.413408279418945
],
[
8.395221710205078,
2.4587457180023193,
15.391212463378906
],
[
10.26082706451416,
9.646657943725586,
20.13278579711914
],
[
10.26082706451416,
1.576388955116272,
17.110591888427734
],
[
10.26082706451416,
5.611523628234863,
14.312891960144043
],
[
10.26082706451416,
8.79888916015625,
17.733633041381836
],
[
10.26082706451416,
0.7286196947097778,
14.711438179016113
],
[
10.26082706451416,
4.763754367828369,
20.53133201599121
],
[
8.395221710205078,
7.341649532318115,
14.992667198181152
],
[
8.395221710205078,
11.376784324645996,
20.81256103515625
],
[
8.395221710205078,
3.3065149784088135,
17.79036521911621
],
[
10.26082706451416,
7.042356014251709,
19.508974075317383
],
[
10.26082706451416,
11.07749080657959,
16.711275100708008
],
[
10.26082706451416,
3.007221221923828,
13.689079284667969
],
[
8.395221710205078,
9.098182678222656,
13.217326164245605
],
[
8.395221710205078,
1.0279133319854736,
18.81272315979004
],
[
8.395221710205078,
5.063047885894775,
16.015024185180664
],
[
2.7984073162078857,
7.681065559387207,
13.24111270904541
],
[
2.7984073162078857,
11.71619987487793,
19.061006546020508
],
[
2.7984073162078857,
3.645930767059326,
16.03881072998047
],
[
0.9328024387359619,
8.459473609924316,
19.485187530517578
],
[
0.9328024387359619,
0.38920387625694275,
16.46299171447754
],
[
0.9328024387359619,
4.424338340759277,
13.665292739868164
],
[
2.7984073162078857,
10.857524871826172,
13.513738632202148
],
[
2.7984073162078857,
2.78725528717041,
19.1091365814209
],
[
2.7984073162078857,
6.822390079498291,
16.311437606811523
],
[
0.9328024387359619,
5.283013820648193,
19.212560653686523
],
[
0.9328024387359619,
9.318148612976074,
16.41486358642578
],
[
0.9328024387359619,
1.2478792667388916,
13.392666816711426
],
[
6.5296173095703125,
7.681065559387207,
13.24111270904541
],
[
6.5296173095703125,
11.71619987487793,
19.061006546020508
],
[
6.5296173095703125,
3.645930767059326,
16.03881072998047
],
[
4.664012432098389,
8.459473609924316,
19.485187530517578
],
[
4.664012432098389,
0.38920387625694275,
16.46299171447754
],
[
4.664012432098389,
4.424338340759277,
13.665292739868164
],
[
6.5296173095703125,
10.857524871826172,
13.513738632202148
],
[
6.5296173095703125,
2.78725528717041,
19.1091365814209
],
[
6.5296173095703125,
6.822390079498291,
16.311437606811523
],
[
4.664012432098389,
5.283013820648193,
19.212560653686523
],
[
4.664012432098389,
9.318148612976074,
16.41486358642578
],
[
4.664012432098389,
1.2478792667388916,
13.392666816711426
],
[
10.26082706451416,
7.681065559387207,
13.24111270904541
],
[
10.26082706451416,
11.71619987487793,
19.061006546020508
],
[
10.26082706451416,
3.645930767059326,
16.03881072998047
],
[
8.395221710205078,
8.459473609924316,
19.485187530517578
],
[
8.395221710205078,
0.38920387625694275,
16.46299171447754
],
[
8.395221710205078,
4.424338340759277,
13.665292739868164
],
[
10.26082706451416,
10.857524871826172,
13.513738632202148
],
[
10.26082706451416,
2.78725528717041,
19.1091365814209
],
[
10.26082706451416,
6.822390079498291,
16.311437606811523
],
[
8.395221710205078,
5.283013820648193,
19.212560653686523
],
[
8.395221710205078,
9.318148612976074,
16.41486358642578
],
[
8.395221710205078,
1.2478792667388916,
13.392666816711426
],
[
2.7984073162078857,
9.010076522827148,
21.873138427734375
],
[
2.7984073162078857,
7.545834541320801,
21.46522331237793
],
[
2.7984073162078857,
9.082907676696777,
22.940656661987305
],
[
1.9247493743896484,
9.489004135131836,
21.482946395874023
],
[
3.957841157913208,
9.645663261413574,
21.355314254760742
],
[
2.7984073162078857,
6.53185510635376,
22.459327697753906
]
] |
[
true,
true,
true
] |
C2H2Co72O2Si36
|
CCo36HOSi18
|
A36B18CDE
|
[
"C",
"Co",
"H",
"O",
"Si"
] |
[
0.017543859649122806,
0.631578947368421,
0.017543859649122806,
0.017543859649122806,
0.3157894736842105
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
1,
1,
8,
8
] | 114
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_14440",
"ocp10k_39383",
"ocp100k_104440",
"ocp100k_129383",
"ocp_all_489711",
"ocp_all_464768"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001455161779826796978851
|
10014551617798267969788512672130007406732058504824414189828239096356271585376174879615471811132281669112843823981627870083329937534089209473314696006381740
| 2025-04-16T21:29:37
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.919096
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7850251112534846829933293
|
7850251112534846829933293970344743268187840178790106810294665344697751486272573651910778742602997219491276103179568194270834014262157541850758327334760796
|
11487303400549028051652850785905592752443437858105138696504533554344603702672528095579561235437108008172309205359881189155896049576474065047542174752347672
|
[
[
15.978891372680664,
0,
0
],
[
3.994722843170166,
7.807446002960205,
0
],
[
0,
0,
34.94811248779297
]
] |
[
[
7.989445686340332,
0.03738299012184143,
19.47598648071289
],
[
3.994722604751587,
5.071347236633301,
22.97079849243164
],
[
3.994722843170166,
1.8042696714401245,
19.47598648071289
],
[
7.989445686340332,
3.3044605255126953,
22.97079849243164
],
[
7.989445686340332,
0.03738299012184143,
12.486364364624023
],
[
3.994722604751587,
5.071347236633301,
15.981176376342773
],
[
3.994722843170166,
1.8042696714401245,
12.486364364624023
],
[
7.989445686340332,
3.3044605255126953,
15.981176376342773
],
[
15.978891372680664,
0.03738299012184143,
19.47598648071289
],
[
11.98416805267334,
5.071347236633301,
22.97079849243164
],
[
11.98416805267334,
1.8042696714401245,
19.47598648071289
],
[
15.978891372680664,
3.3044605255126953,
22.97079849243164
],
[
15.978891372680664,
0.03738299012184143,
12.486364364624023
],
[
11.98416805267334,
5.071347236633301,
15.981176376342773
],
[
11.98416805267334,
1.8042696714401245,
12.486364364624023
],
[
15.978891372680664,
3.3044605255126953,
15.981176376342773
],
[
7.989445686340332,
6.458087921142578,
17.72858238220215
],
[
7.989445686340332,
6.458087921142578,
21.223392486572266
],
[
7.989445686340332,
6.458087921142578,
10.738959312438965
],
[
7.989445686340332,
6.458087921142578,
14.233770370483398
],
[
15.978891372680664,
6.458087921142578,
17.72858238220215
],
[
15.978891372680664,
6.458087921142578,
21.223392486572266
],
[
15.978891372680664,
6.458087921142578,
10.738959312438965
],
[
15.978891372680664,
6.458087921142578,
14.233770370483398
],
[
6.568089485168457,
4.897679805755615,
19.47598648071289
],
[
2.573366403579712,
0.21105042099952698,
22.97079849243164
],
[
5.416079044342041,
0.21105042099952698,
22.97079849243164
],
[
9.410801887512207,
4.897679805755615,
19.47598648071289
],
[
6.568089485168457,
4.897679805755615,
12.486364364624023
],
[
2.573366403579712,
0.21105042099952698,
15.981176376342773
],
[
5.416079044342041,
0.21105042099952698,
15.981176376342773
],
[
9.410801887512207,
4.897679805755615,
12.486364364624023
],
[
14.557535171508789,
4.897679805755615,
19.47598648071289
],
[
10.562811851501465,
0.21105042099952698,
22.97079849243164
],
[
13.405524253845215,
0.21105042099952698,
22.97079849243164
],
[
17.40024757385254,
4.897679805755615,
19.47598648071289
],
[
14.557535171508789,
4.897679805755615,
12.486364364624023
],
[
10.562811851501465,
0.21105042099952698,
15.981176376342773
],
[
13.405524253845215,
0.21105042099952698,
15.981176376342773
],
[
17.40024757385254,
4.897679805755615,
12.486364364624023
],
[
14.262489318847656,
3.657407760620117,
25.917221069335938
],
[
14.262489318847656,
2.4276516437530518,
25.20722007751465
],
[
14.262489318847656,
1.241196870803833,
24.522220611572266
],
[
14.262489318847656,
0.40115219354629517,
25.007221221923828
],
[
14.262489318847656,
4.734922409057617,
27.704200744628906
],
[
13.388832092285156,
5.491532325744629,
26.393712997436523
],
[
15.136147499084473,
5.491532325744629,
26.393712997436523
],
[
14.262489318847656,
4.930465221405029,
26.652219772338867
]
] |
[
true,
true,
true
] |
CH4Cs16N2OPd8Sb16
|
CCs16H4N2OPd8Sb16
|
A16B16C8D4E2FG
|
[
"C",
"Cs",
"H",
"N",
"O",
"Pd",
"Sb"
] |
[
0.020833333333333332,
0.3333333333333333,
0.08333333333333333,
0.041666666666666664,
0.020833333333333332,
0.16666666666666666,
0.3333333333333333
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
46,
46,
46,
46,
46,
46,
46,
46,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
7,
7,
8,
1,
1,
1,
1,
6
] | 48
| 7
| 0
|
[
0,
0,
0
] |
[
"ocp10k_19210",
"ocp10k_44153",
"ocp100k_134153",
"ocp100k_109210",
"ocp_all_494481",
"ocp_all_469538"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001485624925397502717884
|
10014856249253975027178840467476329952400726120778209893848176343728150084014113953953812841829937540263288101940530908410608940655705203503738497096069226
| 2025-04-16T21:09:01
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.008511
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9883303801885378517275799
|
9883303801885378517275799468493309811233229054424250496402463881385537768952962468099852788663612733954858634870593456018933728380331977827671283271627621
|
6862280538411504100491342772387614579275163737502490329860504165085366968617220777719412347972501936425973661640416805839912492637865972617690345830304841
|
[
[
12.519753456115723,
0,
0
],
[
-3.1299383640289307,
9.035353660583496,
2.555583953857422
],
[
0,
0,
30.667007446289062
]
] |
[
[
1.538240671157837,
3.6341609954833984,
15.403670310974121
],
[
1.538240671157837,
0.020019453018903732,
12.8480863571167
],
[
1.538240671157837,
7.248302459716797,
17.95925521850586
],
[
-1.5916976928710938,
5.441231727600098,
20.51483917236328
],
[
4.668179035186768,
1.8270902633666992,
17.95925521850586
],
[
4.7216362953186035,
3.6341609954833984,
15.403670310974121
],
[
4.7216362953186035,
0.020019453018903732,
12.8480863571167
],
[
-1.538240671157837,
7.248302459716797,
17.95925521850586
],
[
1.5916976928710938,
5.441231727600098,
20.51483917236328
],
[
1.5916976928710938,
1.8270902633666992,
17.95925521850586
],
[
-2.7813923608732694e-8,
6.298471927642822,
15.403670310974121
],
[
-2.9813925550570275e-8,
2.6843302249908447,
12.8480863571167
],
[
3.1299383640289307,
0.8772595524787903,
15.403670310974121
],
[
3.1299383640289307,
8.105542182922363,
20.51483917236328
],
[
3.1299383640289307,
4.491401195526123,
17.95925521850586
],
[
3.380192126201109e-8,
4.52226448059082,
17.915607452392578
],
[
3.180192109653035e-8,
0.9081230759620667,
15.360023498535156
],
[
3.5801921427491834e-8,
8.136405944824219,
20.47119140625
],
[
3.1299383640289307,
6.3293352127075195,
15.360023498535156
],
[
3.1299383640289307,
2.715193748474121,
12.804439544677734
],
[
7.798117160797119,
3.6341609954833984,
15.403670310974121
],
[
7.798117160797119,
0.020019453018903732,
12.8480863571167
],
[
7.798117160797119,
7.248302459716797,
17.95925521850586
],
[
4.668179035186768,
5.441231727600098,
20.51483917236328
],
[
10.928055763244629,
1.8270902633666992,
17.95925521850586
],
[
10.981513023376465,
3.6341609954833984,
15.403670310974121
],
[
10.981513023376465,
0.020019453018903732,
12.8480863571167
],
[
4.7216362953186035,
7.248302459716797,
17.95925521850586
],
[
7.851574420928955,
5.441231727600098,
20.51483917236328
],
[
7.851574420928955,
1.8270902633666992,
17.95925521850586
],
[
6.259876728057861,
6.298471927642822,
15.403670310974121
],
[
6.259876728057861,
2.6843302249908447,
12.8480863571167
],
[
9.389815330505371,
0.8772595524787903,
15.403670310974121
],
[
9.389815330505371,
8.105542182922363,
20.51483917236328
],
[
9.389815330505371,
4.491401195526123,
17.95925521850586
],
[
6.259876728057861,
4.52226448059082,
17.915607452392578
],
[
6.259876728057861,
0.9081230759620667,
15.360023498535156
],
[
6.259876728057861,
8.136405944824219,
20.47119140625
],
[
9.389815330505371,
6.3293352127075195,
15.360023498535156
],
[
9.389815330505371,
2.715193748474121,
12.804439544677734
],
[
-1.5649691820144653,
5.42579984664917,
18.587238311767578
],
[
4.6949076652526855,
1.811658501625061,
16.031654357910156
],
[
1.5649691820144653,
0.004587701056152582,
18.587238311767578
],
[
1.5649691820144653,
7.232870578765869,
16.031654357910156
],
[
1.5649691820144653,
3.6187291145324707,
13.476070404052734
],
[
1.5649691820144653,
3.6187291145324707,
17.309446334838867
],
[
1.5649691820144653,
0.004587701056152582,
14.753862380981445
],
[
1.5649691820144653,
7.232870578765869,
19.86503028869629
],
[
-1.5649691820144653,
5.42579984664917,
14.753862380981445
],
[
4.6949076652526855,
1.811658501625061,
19.86503028869629
],
[
4.6949076652526855,
3.6187291145324707,
17.309446334838867
],
[
4.6949076652526855,
0.004587701056152582,
14.753862380981445
],
[
-1.5649691820144653,
7.232870578765869,
19.86503028869629
],
[
1.5649691820144653,
5.42579984664917,
14.753862380981445
],
[
1.5649691820144653,
1.811658501625061,
19.86503028869629
],
[
1.5649691820144653,
5.42579984664917,
18.587238311767578
],
[
1.5649691820144653,
1.811658501625061,
16.031654357910156
],
[
4.6949076652526855,
0.004587701056152582,
18.587238311767578
],
[
-1.5649691820144653,
7.232870578765869,
16.031654357910156
],
[
4.6949076652526855,
3.6187291145324707,
13.476070404052734
],
[
3.380192126201109e-8,
4.52226448059082,
19.86503028869629
],
[
3.180192109653035e-8,
0.9081230759620667,
17.309446334838867
],
[
3.5801921427491834e-8,
8.136405944824219,
14.753862380981445
],
[
3.1299383640289307,
6.3293352127075195,
17.309446334838867
],
[
3.1299383640289307,
2.715193748474121,
14.753862380981445
],
[
3.280192117927072e-8,
2.715193748474121,
18.587238311767578
],
[
3.1299383640289307,
8.136405944824219,
18.587238311767578
],
[
3.480192134475146e-8,
6.3293352127075195,
21.142822265625
],
[
3.1299383640289307,
4.52226448059082,
16.031654357910156
],
[
3.1299383640289307,
0.9081230759620667,
13.476070404052734
],
[
3.480192134475146e-8,
6.3293352127075195,
17.309446334838867
],
[
3.280192117927072e-8,
2.715193748474121,
14.753862380981445
],
[
3.1299383640289307,
0.9081230759620667,
17.309446334838867
],
[
3.1299383640289307,
8.136405944824219,
14.753862380981445
],
[
3.1299383640289307,
4.52226448059082,
19.86503028869629
],
[
4.6949076652526855,
5.42579984664917,
18.587238311767578
],
[
10.954784393310547,
1.811658501625061,
16.031654357910156
],
[
7.824845790863037,
0.004587701056152582,
18.587238311767578
],
[
7.824845790863037,
7.232870578765869,
16.031654357910156
],
[
7.824845790863037,
3.6187291145324707,
13.476070404052734
],
[
7.824845790863037,
3.6187291145324707,
17.309446334838867
],
[
7.824845790863037,
0.004587701056152582,
14.753862380981445
],
[
7.824845790863037,
7.232870578765869,
19.86503028869629
],
[
4.6949076652526855,
5.42579984664917,
14.753862380981445
],
[
10.954784393310547,
1.811658501625061,
19.86503028869629
],
[
10.954784393310547,
3.6187291145324707,
17.309446334838867
],
[
10.954784393310547,
0.004587701056152582,
14.753862380981445
],
[
4.6949076652526855,
7.232870578765869,
19.86503028869629
],
[
7.824845790863037,
5.42579984664917,
14.753862380981445
],
[
7.824845790863037,
1.811658501625061,
19.86503028869629
],
[
7.824845790863037,
5.42579984664917,
18.587238311767578
],
[
7.824845790863037,
1.811658501625061,
16.031654357910156
],
[
10.954784393310547,
0.004587701056152582,
18.587238311767578
],
[
4.6949076652526855,
7.232870578765869,
16.031654357910156
],
[
10.954784393310547,
3.6187291145324707,
13.476070404052734
],
[
6.259876728057861,
4.52226448059082,
19.86503028869629
],
[
6.259876728057861,
0.9081230759620667,
17.309446334838867
],
[
6.259876728057861,
8.136405944824219,
14.753862380981445
],
[
9.389815330505371,
6.3293352127075195,
17.309446334838867
],
[
9.389815330505371,
2.715193748474121,
14.753862380981445
],
[
6.259876728057861,
2.715193748474121,
18.587238311767578
],
[
9.389815330505371,
8.136405944824219,
18.587238311767578
],
[
6.259876728057861,
6.3293352127075195,
21.142822265625
],
[
9.389815330505371,
4.52226448059082,
16.031654357910156
],
[
9.389815330505371,
0.9081230759620667,
13.476070404052734
],
[
6.259876728057861,
6.3293352127075195,
17.309446334838867
],
[
6.259876728057861,
2.715193748474121,
14.753862380981445
],
[
9.389815330505371,
0.9081230759620667,
17.309446334838867
],
[
9.389815330505371,
8.136405944824219,
14.753862380981445
],
[
9.389815330505371,
4.52226448059082,
19.86503028869629
],
[
3.1299383640289307,
3.8500678539276123,
20.78530502319336
],
[
2.2562804222106934,
2.5832550525665283,
19.957645416259766
],
[
4.003596305847168,
2.5832550525665283,
19.957645416259766
],
[
3.1299383640289307,
3.2005937099456787,
19.934961318969727
]
] |
[
true,
true,
true
] |
CH73Ti40
|
CH73Ti40
|
A73B40C
|
[
"C",
"H",
"Ti"
] |
[
0.008771929824561403,
0.6403508771929824,
0.3508771929824561
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
6
] | 114
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_10999",
"ocp10k_35942",
"ocp100k_125942",
"ocp100k_100999",
"ocp_all_486270",
"ocp_all_461327"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001504066715845911527758
|
1001504066715845911527758108928899949017757378235164741896935290915892693328311385071005461427592001433812127853337271476244375352459109084932520356760351
| 2025-04-16T20:03:53
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.170566
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4113056027639216569059209
|
4113056027639216569059209490241593554565631347763628599474713851428729346005379063182881784002249164982639039779484477401826988174836469596336391176374671
|
10328824803882158703471000380581536932019377544569757588450763402538177349844380730535662361558390997179220743222095711335053780379405210802496673094719283
|
[
[
10.895177841186523,
0,
0
],
[
-5.447588920593262,
9.435501098632812,
0
],
[
0,
0,
40.03144073486328
]
] |
[
[
8.171382904052734,
3.585895299911499,
21.578624725341797
],
[
2.723794460296631,
0.44072845578193665,
26.026561737060547
],
[
2.723794460296631,
6.731062412261963,
17.130685806274414
],
[
2.723794460296631,
3.585895299911499,
21.578624725341797
],
[
8.171382904052734,
0.44072845578193665,
26.026561737060547
],
[
-2.723794460296631,
6.731062412261963,
17.130685806274414
],
[
5.447588920593262,
8.303646087646484,
21.578624725341797
],
[
-3.922131468340609e-17,
5.158478736877441,
26.026561737060547
],
[
5.447588920593262,
2.0133118629455566,
17.130685806274414
],
[
2.723794460296631,
0.44072845578193665,
19.354656219482422
],
[
2.723794460296631,
6.731062412261963,
23.802593231201172
],
[
8.171382904052734,
3.585895299911499,
14.906718254089355
],
[
8.171382904052734,
0.44072845578193665,
19.354656219482422
],
[
-2.723794460296631,
6.731062412261963,
23.802593231201172
],
[
2.723794460296631,
3.585895299911499,
14.906718254089355
],
[
-3.922131468340609e-17,
5.158478736877441,
19.354656219482422
],
[
5.447588920593262,
2.0133118629455566,
23.802593231201172
],
[
5.447588920593262,
8.303646087646484,
14.906718254089355
],
[
8.853940963745117,
3.1918203830718994,
17.964017868041992
],
[
3.4063522815704346,
0.04665345698595047,
22.411954879760742
],
[
3.4063522815704346,
6.336987495422363,
26.859893798828125
],
[
2.041236639022827,
3.1918203830718994,
17.964017868041992
],
[
7.48882532119751,
0.04665345698595047,
22.411954879760742
],
[
-3.4063522815704346,
6.336987495422363,
26.859893798828125
],
[
5.447588920593262,
9.091795921325684,
17.964017868041992
],
[
-9.53663079482837e-17,
5.946628570556641,
22.411954879760742
],
[
5.447588920593262,
2.801461696624756,
26.859893798828125
],
[
-1.0394348268618896e-16,
2.0133118629455566,
21.30259895324707
],
[
-5.447589046525536e-8,
8.303646087646484,
25.75053596496582
],
[
5.447588920593262,
5.158478736877441,
16.85466194152832
],
[
3.4063522815704346,
0.04665345698595047,
15.740049362182617
],
[
3.4063522815704346,
6.336987495422363,
20.187986373901367
],
[
8.853940963745117,
3.1918203830718994,
24.63592529296875
],
[
7.48882532119751,
0.04665345698595047,
15.740049362182617
],
[
-3.4063522815704346,
6.336987495422363,
20.187986373901367
],
[
2.041236639022827,
3.1918203830718994,
24.63592529296875
],
[
-9.53663079482837e-17,
5.946628570556641,
15.740049362182617
],
[
5.447588920593262,
2.801461696624756,
20.187986373901367
],
[
5.447588920593262,
9.091795921325684,
24.63592529296875
],
[
-1.0394348268618896e-16,
2.0133118629455566,
14.630692481994629
],
[
-5.447589046525536e-8,
8.303646087646484,
19.078630447387695
],
[
5.447588920593262,
5.158478736877441,
23.526567459106445
],
[
6.910238742828369,
4.314017295837402,
18.757532119750977
],
[
1.4626500606536865,
1.1688505411148071,
23.205469131469727
],
[
1.4626500606536865,
7.459184169769287,
14.309593200683594
],
[
3.984938859939575,
4.314017295837402,
18.757532119750977
],
[
9.432527542114258,
1.1688505411148071,
23.205469131469727
],
[
-1.4626500606536865,
7.459184169769287,
14.309593200683594
],
[
5.447588920593262,
6.8474016189575195,
18.757532119750977
],
[
-5.447589046525536e-8,
3.7022347450256348,
23.205469131469727
],
[
5.447588920593262,
0.5570678114891052,
14.309593200683594
],
[
-1.0394348268618896e-16,
2.0133118629455566,
18.922060012817383
],
[
-5.447589046525536e-8,
8.303646087646484,
23.369997024536133
],
[
5.447588920593262,
5.158478736877441,
14.474122047424316
],
[
1.4626500606536865,
1.1688505411148071,
16.53356170654297
],
[
1.4626500606536865,
7.459184169769287,
20.98150062561035
],
[
6.910238742828369,
4.314017295837402,
25.4294376373291
],
[
9.432527542114258,
1.1688505411148071,
16.53356170654297
],
[
-1.4626500606536865,
7.459184169769287,
20.98150062561035
],
[
3.984938859939575,
4.314017295837402,
25.4294376373291
],
[
-5.447589046525536e-8,
3.7022347450256348,
16.53356170654297
],
[
5.447588920593262,
0.5570678114891052,
20.98150062561035
],
[
5.447588920593262,
6.8474016189575195,
25.4294376373291
],
[
-1.0394348268618896e-16,
2.0133118629455566,
25.593965530395508
],
[
-5.447589046525536e-8,
8.303646087646484,
16.698091506958008
],
[
5.447588920593262,
5.158478736877441,
21.146028518676758
],
[
-5.447589046525536e-8,
8.303646087646484,
27.71053695678711
],
[
-5.447589046525536e-8,
8.303646087646484,
29.23053741455078
],
[
-3.9774475505310923e-16,
7.294832706451416,
29.587182998657227
],
[
-0.8736578822135925,
8.808052062988281,
29.587182998657227
],
[
0.8736580014228821,
8.808052062988281,
29.587182998657227
]
] |
[
true,
true,
true
] |
C2H3Ca18Ge24Ir24
|
C2Ca18Ge24H3Ir24
|
A24B24C18D3E2
|
[
"C",
"Ca",
"Ge",
"H",
"Ir"
] |
[
0.028169014084507043,
0.2535211267605634,
0.3380281690140845,
0.04225352112676056,
0.3380281690140845
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
1,
1,
1
] | 71
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_8649",
"ocp100k_8649",
"ocp_all_8649"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001545705370392559135415
|
10015457053703925591354151833596772491045949769943903905914216717522296169043304241413297385488824463774099150773968193308646880372148347024212148334797474
| 2025-04-16T21:04:12
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.737875
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1093811110087075294175600
|
10938111100870752941756004206438871003258414393645113516215184972821056836820072624726406965325351288499325292388284368644561522512379675552263697479719494
|
6186422708851313339418443984575887404286648076928780805987314273738111611581172347789863261128323046892340227555906776341822554912296751875536279896579963
|
[
[
9.225706100463867,
0,
0
],
[
0,
13.702215194702148,
-1.9377858638763428
],
[
0,
0,
32.942359924316406
]
] |
[
[
0,
2.890040159225464,
12.373295783996582
],
[
0,
1.0630781650543213,
21.416296005249023
],
[
0,
9.284407615661621,
13.665153503417969
],
[
0,
8.370925903320312,
18.18665313720703
],
[
0,
1.9765591621398926,
16.89479637145996
],
[
2.306426525115967,
2.4332997798919678,
14.634045600891113
],
[
2.306426525115967,
9.741147994995117,
11.404402732849121
],
[
2.306426525115967,
8.827667236328125,
15.9259033203125
],
[
2.306426525115967,
7.914185523986816,
20.447402954101562
],
[
2.306426525115967,
1.5198187828063965,
19.155546188354492
],
[
2.306426525115967,
12.938331604003906,
12.050331115722656
],
[
2.306426525115967,
6.543964385986328,
10.758474349975586
],
[
2.306426525115967,
5.630483150482178,
15.279973983764648
],
[
2.306426525115967,
4.7170023918151855,
19.801475524902344
],
[
2.306426525115967,
12.024849891662598,
16.57183265686035
],
[
0,
12.48159122467041,
14.311081886291504
],
[
0,
6.087224006652832,
13.019224166870117
],
[
0,
5.173742771148682,
17.54072380065918
],
[
0,
13.395071983337402,
9.789581298828125
],
[
0,
11.568109512329102,
18.832582473754883
],
[
4.612853050231934,
2.890040159225464,
12.373295783996582
],
[
4.612853050231934,
1.0630781650543213,
21.416296005249023
],
[
4.612853050231934,
9.284407615661621,
13.665153503417969
],
[
4.612853050231934,
8.370925903320312,
18.18665313720703
],
[
4.612853050231934,
1.9765591621398926,
16.89479637145996
],
[
6.9192795753479,
2.4332997798919678,
14.634045600891113
],
[
6.9192795753479,
9.741147994995117,
11.404402732849121
],
[
6.9192795753479,
8.827667236328125,
15.9259033203125
],
[
6.9192795753479,
7.914185523986816,
20.447402954101562
],
[
6.9192795753479,
1.5198187828063965,
19.155546188354492
],
[
6.9192795753479,
12.938331604003906,
12.050331115722656
],
[
6.9192795753479,
6.543964385986328,
10.758474349975586
],
[
6.9192795753479,
5.630483150482178,
15.279973983764648
],
[
6.9192795753479,
4.7170023918151855,
19.801475524902344
],
[
6.9192795753479,
12.024849891662598,
16.57183265686035
],
[
4.612853050231934,
12.48159122467041,
14.311081886291504
],
[
4.612853050231934,
6.087224006652832,
13.019224166870117
],
[
4.612853050231934,
5.173742771148682,
17.54072380065918
],
[
4.612853050231934,
13.395071983337402,
9.789581298828125
],
[
4.612853050231934,
11.568109512329102,
18.832582473754883
],
[
2.306426525115967,
3.575150966644287,
17.21776008605957
],
[
2.306426525115967,
10.882999420166016,
13.988117218017578
],
[
2.306426525115967,
9.969517707824707,
18.50961685180664
],
[
2.306426525115967,
4.488631725311279,
12.696260452270508
],
[
2.306426525115967,
11.796480178833008,
9.4666166305542
],
[
0,
13.623441696166992,
16.89479637145996
],
[
0,
7.229074954986572,
15.602938652038574
],
[
0,
6.31559419631958,
20.124439239501953
],
[
0,
0.8347079753875732,
14.311081886291504
],
[
0,
8.142556190490723,
11.081438064575195
],
[
6.9192795753479,
3.575150966644287,
17.21776008605957
],
[
6.9192795753479,
10.882999420166016,
13.988117218017578
],
[
6.9192795753479,
9.969517707824707,
18.50961685180664
],
[
6.9192795753479,
4.488631725311279,
12.696260452270508
],
[
6.9192795753479,
11.796480178833008,
9.4666166305542
],
[
4.612853050231934,
13.623441696166992,
16.89479637145996
],
[
4.612853050231934,
7.229074954986572,
15.602938652038574
],
[
4.612853050231934,
6.31559419631958,
20.124439239501953
],
[
4.612853050231934,
0.8347079753875732,
14.311081886291504
],
[
4.612853050231934,
8.142556190490723,
11.081438064575195
],
[
0,
3.118410348892212,
19.4785099029541
],
[
0,
10.42625904083252,
16.24886703491211
],
[
0,
4.945372581481934,
10.43550968170166
],
[
0,
4.031891345977783,
14.957010269165039
],
[
0,
11.339739799499512,
11.727367401123047
],
[
2.306426525115967,
0.37796738743782043,
16.57183265686035
],
[
2.306426525115967,
7.685815811157227,
13.342188835144043
],
[
2.306426525115967,
6.772334575653076,
17.863689422607422
],
[
2.306426525115967,
1.2914484739303589,
12.050331115722656
],
[
2.306426525115967,
13.166701316833496,
19.155546188354492
],
[
4.612853050231934,
3.118410348892212,
19.4785099029541
],
[
4.612853050231934,
10.42625904083252,
16.24886703491211
],
[
4.612853050231934,
4.945372581481934,
10.43550968170166
],
[
4.612853050231934,
4.031891345977783,
14.957010269165039
],
[
4.612853050231934,
11.339739799499512,
11.727367401123047
],
[
6.9192795753479,
0.37796738743782043,
16.57183265686035
],
[
6.9192795753479,
7.685815811157227,
13.342188835144043
],
[
6.9192795753479,
6.772334575653076,
17.863689422607422
],
[
6.9192795753479,
1.2914484739303589,
12.050331115722656
],
[
6.9192795753479,
13.166701316833496,
19.155546188354492
],
[
1.806475281715393,
11.38205623626709,
19.69405174255371
]
] |
[
true,
true,
true
] |
HTa40Ti20W20
|
HTa40Ti20W20
|
A40B20C20D
|
[
"H",
"Ta",
"Ti",
"W"
] |
[
0.012345679012345678,
0.49382716049382713,
0.24691358024691357,
0.24691358024691357
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
1
] | 81
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_31720",
"ocp10k_56663",
"ocp100k_146663",
"ocp100k_121720",
"ocp_all_482048",
"ocp_all_506991"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001587119943252684934881
|
10015871199432526849348811430099668643229974538860961833582712244778367818933292895161059881229270095860264862219687490891554733227833560056188766248038871
| 2025-04-16T21:13:01
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.214437
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1940774381116572364984614
|
1940774381116572364984614748411821824222175674399616008857910549561705730566722245297854524899430753423335520908227902771602908179731828212702054141853100
|
582180232786568782078096678875106153417999926440989559385169292748427763386906915848728177134357943074753156378201440662057151223240121843113843240642054
|
[
[
10.234928131103516,
0,
0
],
[
0,
10.090283393859863,
0.014787870459258556
],
[
0,
0,
30.301897048950195
]
] |
[
[
2.558732032775879,
2.2197818756103516,
16.286109924316406
],
[
0,
2.2192935943603516,
17.81002426147461
],
[
0,
7.869507789611816,
16.2937068939209
],
[
3.838616371154785,
5.042133331298828,
17.051679611206055
],
[
1.2788476943969727,
5.042133331298828,
17.051679611206055
],
[
0,
7.264923572540283,
11.24318790435791
],
[
2.558732032775879,
7.264435291290283,
12.767102241516113
],
[
2.558732032775879,
2.8243660926818848,
11.235997200012207
],
[
1.2798843383789062,
10.087275505065918,
12.008756637573242
],
[
3.8375797271728516,
10.087275505065918,
12.008756637573242
],
[
7.676196098327637,
2.2197818756103516,
16.286109924316406
],
[
5.117464065551758,
2.2192935943603516,
17.81002426147461
],
[
5.117464065551758,
7.869507789611816,
16.2937068939209
],
[
8.956080436706543,
5.042133331298828,
17.051679611206055
],
[
6.3963117599487305,
5.042133331298828,
17.051679611206055
],
[
5.117464065551758,
7.264923572540283,
11.24318790435791
],
[
7.676196098327637,
7.264435291290283,
12.767102241516113
],
[
7.676196098327637,
2.8243660926818848,
11.235997200012207
],
[
6.397348403930664,
10.087275505065918,
12.008756637573242
],
[
8.95504379272461,
10.087275505065918,
12.008756637573242
],
[
0,
5.816331386566162,
14.219093322753906
],
[
0,
4.27787446975708,
19.88256072998047
],
[
2.558732032775879,
5.808980464935303,
19.88866424560547
],
[
2.558732032775879,
4.280505180358887,
14.217689514160156
],
[
2.558732032775879,
7.872634410858154,
17.819339752197266
],
[
2.558732032775879,
0.7711893916130066,
19.262014389038086
],
[
2.558732032775879,
9.323016166687012,
14.839637756347656
],
[
0,
0.7638387084007263,
14.830953598022461
],
[
0,
9.325647354125977,
19.275400161743164
],
[
0,
2.8274924755096436,
12.761630058288574
],
[
5.117464065551758,
5.816331386566162,
14.219093322753906
],
[
5.117464065551758,
4.27787446975708,
19.88256072998047
],
[
7.676196098327637,
5.808980464935303,
19.88866424560547
],
[
7.676196098327637,
4.280505180358887,
14.217689514160156
],
[
7.676196098327637,
7.872634410858154,
17.819339752197266
],
[
7.676196098327637,
0.7711893916130066,
19.262014389038086
],
[
7.676196098327637,
9.323016166687012,
14.839637756347656
],
[
5.117464065551758,
0.7638387084007263,
14.830953598022461
],
[
5.117464065551758,
9.325647354125977,
19.275400161743164
],
[
5.117464065551758,
2.8274924755096436,
12.761630058288574
],
[
1.2785452604293823,
0.0010789540829136968,
17.04502296447754
],
[
3.838918924331665,
0.0010789540829136968,
17.04502296447754
],
[
0,
6.7068657875061035,
18.717920303344727
],
[
0,
3.384568929672241,
15.390315055847168
],
[
2.558732032775879,
6.707669734954834,
15.389395713806152
],
[
2.558732032775879,
3.3815464973449707,
18.712369918823242
],
[
3.837277412414551,
5.046220779418945,
12.002100944519043
],
[
1.2801867723464966,
5.046220779418945,
12.002100944519043
],
[
2.558732032775879,
1.6617239713668823,
13.660209655761719
],
[
2.558732032775879,
8.429710388183594,
10.347393035888672
],
[
0,
1.6625280380249023,
10.331685066223145
],
[
0,
8.426688194274902,
13.66944694519043
],
[
6.39600944519043,
0.0010789540829136968,
17.04502296447754
],
[
8.956382751464844,
0.0010789540829136968,
17.04502296447754
],
[
5.117464065551758,
6.7068657875061035,
18.717920303344727
],
[
5.117464065551758,
3.384568929672241,
15.390315055847168
],
[
7.676196098327637,
6.707669734954834,
15.389395713806152
],
[
7.676196098327637,
3.3815464973449707,
18.712369918823242
],
[
8.954741477966309,
5.046220779418945,
12.002100944519043
],
[
6.397650718688965,
5.046220779418945,
12.002100944519043
],
[
7.676196098327637,
1.6617239713668823,
13.660209655761719
],
[
7.676196098327637,
8.429710388183594,
10.347393035888672
],
[
5.117464065551758,
1.6625280380249023,
10.331685066223145
],
[
5.117464065551758,
8.426688194274902,
13.66944694519043
],
[
2.3035552501678467,
9.226607322692871,
19.956031799316406
],
[
2.296215057373047,
7.558655738830566,
20.15748405456543
],
[
2.335054397583008,
8.334477424621582,
19.576541900634766
]
] |
[
true,
true,
true
] |
H2Nb20OSi24Ta20
|
H2Nb20OSi24Ta20
|
A24B20C20D2E
|
[
"H",
"Nb",
"O",
"Si",
"Ta"
] |
[
0.029850746268656716,
0.29850746268656714,
0.014925373134328358,
0.3582089552238806,
0.29850746268656714
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
1,
1,
8
] | 67
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_19043",
"ocp10k_43986",
"ocp100k_133986",
"ocp100k_109043",
"ocp_all_494314",
"ocp_all_469371"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002626258587674961554134
|
10026262585876749615541347741523177108932516249742344340495260987848989426325293127832716154746686194155685038967140160244699075435900178868193429135612394
| 2025-04-16T16:26:57
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.796073
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1369442200685133828729056
|
1369442200685133828729056705512680695492252461595293425478065450982317118342054237669597320572892891117311962980796636222729082672651786357963512326383203
|
6852096292452761489889537676388843579647858271404982563908746046393453960112280639730305298083276558212296243016899084544507009305549673739369289004052457
|
[
[
15.400599479675293,
0,
-1.6864348649978638
],
[
-1.3126411437988281,
10.19018268585205,
-1.1767476797103882
],
[
0,
0,
30.985319137573242
]
] |
[
[
-0.1860235333442688,
8.916409492492676,
17.585241317749023
],
[
2.067211627960205,
6.368864059448242,
11.85887622833252
],
[
4.320446968078613,
3.8213183879852295,
13.878841400146484
],
[
6.573681831359863,
1.2737728357315063,
15.89880657196045
],
[
0.31353139877319336,
2.5475456714630127,
12.868858337402344
],
[
2.5667665004730225,
0,
14.888823509216309
],
[
3.5073606967926025,
7.642636775970459,
15.732041358947754
],
[
5.760595798492432,
5.095091342926025,
17.75200653076172
],
[
5.133533000946045,
0,
12.025641441345215
],
[
6.074127197265625,
7.642636775970459,
12.868858337402344
],
[
0.6270626187324524,
5.095091342926025,
15.732041358947754
],
[
2.880297899246216,
2.5475456714630127,
17.75200653076172
],
[
7.514276027679443,
8.916409492492676,
16.742023468017578
],
[
9.767511367797852,
6.368864059448242,
11.01565933227539
],
[
12.020746231079102,
3.8213183879852295,
13.035623550415039
],
[
14.273981094360352,
1.2737728357315063,
15.055588722229004
],
[
8.01383113861084,
2.5475456714630127,
12.025641441345215
],
[
10.26706600189209,
0,
14.04560661315918
],
[
11.207659721374512,
7.642636775970459,
14.888823509216309
],
[
13.460895538330078,
5.095091342926025,
16.908788681030273
],
[
12.833832740783691,
0,
11.18242359161377
],
[
13.774426460266113,
7.642636775970459,
12.025641441345215
],
[
8.327362060546875,
5.095091342926025,
14.888823509216309
],
[
10.580596923828125,
2.5475456714630127,
16.908788681030273
],
[
5.060190677642822,
9.569336891174316,
16.429807662963867
],
[
-0.3868735432624817,
7.021791458129883,
11.546660423278809
],
[
1.8663616180419922,
4.474246025085449,
13.566625595092773
],
[
4.1195969581604,
1.926700234413147,
15.586590766906738
],
[
0.7783467769622803,
1.2416906356811523,
18.44977378845215
],
[
1.7189408540725708,
8.884326934814453,
11.546660423278809
],
[
3.9721760749816895,
6.336781978607178,
13.566625595092773
],
[
6.2254109382629395,
3.789236068725586,
15.586590766906738
],
[
5.996185302734375,
1.926700234413147,
13.493289947509766
],
[
-0.7635203003883362,
9.569336891174316,
15.17972469329834
],
[
1.4897148609161377,
7.021791458129883,
17.199689865112305
],
[
3.742949962615967,
4.474246025085449,
11.4733247756958
],
[
12.760490417480469,
9.569336891174316,
15.586590766906738
],
[
7.3134260177612305,
7.021791458129883,
10.70344352722168
],
[
9.56666088104248,
4.474246025085449,
12.723407745361328
],
[
11.819896697998047,
1.926700234413147,
14.743372917175293
],
[
8.478646278381348,
1.2416906356811523,
17.606555938720703
],
[
9.41923999786377,
8.884326934814453,
10.70344352722168
],
[
11.672475814819336,
6.336781978607178,
12.723408699035645
],
[
13.925710678100586,
3.789236068725586,
14.743372917175293
],
[
13.696484565734863,
1.926700234413147,
12.65007209777832
],
[
6.936779022216797,
9.569336891174316,
14.336506843566895
],
[
9.190014839172363,
7.021791458129883,
16.35647201538086
],
[
11.443249702453613,
4.474246025085449,
10.630106925964355
],
[
-1.1272317171096802,
9.980555534362793,
12.230895042419434
],
[
1.126003384590149,
7.433009624481201,
14.250860214233398
],
[
3.3792386054992676,
4.885464191436768,
16.270824432373047
],
[
5.632473468780518,
2.337918758392334,
10.54446029663086
],
[
2.9863388538360596,
1.6930265426635742,
12.682848930358887
],
[
3.9269330501556396,
9.335662841796875,
13.526066780090332
],
[
6.180168151855469,
6.7881178855896,
15.546031951904297
],
[
0.7331038117408752,
4.240571975708008,
18.40921401977539
],
[
4.342527866363525,
7.433009624481201,
10.662883758544922
],
[
6.595762729644775,
4.885464191436768,
12.682848930358887
],
[
1.1486984491348267,
2.337918758392334,
15.546031951904297
],
[
2.089292526245117,
9.980555534362793,
16.389249801635742
],
[
6.573067665100098,
9.980555534362793,
11.387677192687988
],
[
8.826302528381348,
7.433009624481201,
13.407642364501953
],
[
11.079538345336914,
4.885464191436768,
15.427607536315918
],
[
13.332773208618164,
2.337918758392334,
9.701242446899414
],
[
10.686638832092285,
1.6930265426635742,
11.839632034301758
],
[
11.627232551574707,
9.335662841796875,
12.682848930358887
],
[
13.880467414855957,
6.7881178855896,
14.702814102172852
],
[
8.433403015136719,
4.240571975708008,
17.565996170043945
],
[
12.042827606201172,
7.433009624481201,
9.819666862487793
],
[
14.296062469482422,
4.885464191436768,
11.839632034301758
],
[
8.848998069763184,
2.337918758392334,
14.702814102172852
],
[
9.789591789245605,
9.980555534362793,
15.546031951904297
],
[
4.368069171905518,
6.423152446746826,
19.284698486328125
],
[
4.149166107177734,
5.057796478271484,
18.65359878540039
],
[
4.696285247802734,
6.496616840362549,
20.30046272277832
],
[
3.9791479110717773,
8.405900955200195,
18.008159637451172
],
[
4.3232855796813965,
4.1701226234436035,
19.2251033782959
],
[
4.1369948387146,
7.601187229156494,
18.52625274658203
]
] |
[
true,
true,
true
] |
C2H3As24ORu24Zr24
|
As24C2H3ORu24Zr24
|
A24B24C24D3E2F
|
[
"As",
"C",
"H",
"O",
"Ru",
"Zr"
] |
[
0.3076923076923077,
0.02564102564102564,
0.038461538461538464,
0.01282051282051282,
0.3076923076923077,
0.3076923076923077
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
6,
1,
1,
1,
8
] | 78
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_31688",
"ocp10k_56631",
"ocp100k_146631",
"ocp100k_121688",
"ocp_all_482016",
"ocp_all_506959"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002675799452414559448857
|
10026757994524145594488576498992109150806874130809242070206415159271763460544410159522898029459121031399630656450946019776864030756598210657762764664001082
| 2025-04-16T21:21:36
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.019051
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1224552343605972278916502
|
1224552343605972278916502292323465267637913051441376345117478768652732245799586835431299840071428847887219692401931443429531411278047593522487903780160505
|
10655456933424965786067065949886966379401102082672180814402438857253229262333460098408505788884441130242252439297714758440886676799461387859895973533482075
|
[
[
14.13587760925293,
0,
0
],
[
-3.5339694023132324,
10.22986888885498,
-3.5339694023132324
],
[
0,
0,
35.33969497680664
]
] |
[
[
1.7669847011566162,
3.837111473083496,
21.644933700561523
],
[
5.300954341888428,
3.837111473083496,
18.110963821411133
],
[
5.300954341888428,
3.837111473083496,
21.644933700561523
],
[
1.7669847011566162,
3.837111473083496,
18.110963821411133
],
[
3.8465138629817375e-8,
6.39457893371582,
19.877948760986328
],
[
3.5339694023132324,
6.39457893371582,
16.343978881835938
],
[
1.7669847011566162,
8.952046394348145,
18.110963821411133
],
[
-1.7669847011566162,
8.952046394348145,
21.644933700561523
],
[
-1.7669847011566162,
8.952046394348145,
18.110963821411133
],
[
1.7669847011566162,
8.952046394348145,
21.644933700561523
],
[
3.5965140199323287e-8,
1.2796440124511719,
23.41191864013672
],
[
3.5339694023132324,
1.2796440124511719,
19.877948760986328
],
[
1.7669847011566162,
3.837111473083496,
14.576994895935059
],
[
5.300954341888428,
3.837111473083496,
11.043025016784668
],
[
5.300954341888428,
3.837111473083496,
14.576994895935059
],
[
1.7669847011566162,
3.837111473083496,
11.043025016784668
],
[
3.8465138629817375e-8,
6.39457893371582,
12.810009956359863
],
[
3.5339694023132324,
6.39457893371582,
9.276041030883789
],
[
1.7669847011566162,
8.952046394348145,
11.043025016784668
],
[
-1.7669847011566162,
8.952046394348145,
14.576994895935059
],
[
-1.7669847011566162,
8.952046394348145,
11.043025016784668
],
[
1.7669847011566162,
8.952046394348145,
14.576994895935059
],
[
3.5965140199323287e-8,
1.2796440124511719,
16.343978881835938
],
[
3.5339694023132324,
1.2796440124511719,
12.810009956359863
],
[
8.83492374420166,
3.837111473083496,
21.644933700561523
],
[
12.368892669677734,
3.837111473083496,
18.110963821411133
],
[
12.368892669677734,
3.837111473083496,
21.644933700561523
],
[
8.83492374420166,
3.837111473083496,
18.110963821411133
],
[
7.067938804626465,
6.39457893371582,
19.877948760986328
],
[
10.601908683776855,
6.39457893371582,
16.343978881835938
],
[
8.83492374420166,
8.952046394348145,
18.110963821411133
],
[
5.300954341888428,
8.952046394348145,
21.644933700561523
],
[
5.300954341888428,
8.952046394348145,
18.110963821411133
],
[
8.83492374420166,
8.952046394348145,
21.644933700561523
],
[
7.067938804626465,
1.2796440124511719,
23.41191864013672
],
[
10.601908683776855,
1.2796440124511719,
19.877948760986328
],
[
8.83492374420166,
3.837111473083496,
14.576994895935059
],
[
12.368892669677734,
3.837111473083496,
11.043025016784668
],
[
12.368892669677734,
3.837111473083496,
14.576994895935059
],
[
8.83492374420166,
3.837111473083496,
11.043025016784668
],
[
7.067938804626465,
6.39457893371582,
12.810009956359863
],
[
10.601908683776855,
6.39457893371582,
9.276041030883789
],
[
8.83492374420166,
8.952046394348145,
11.043025016784668
],
[
5.300954341888428,
8.952046394348145,
14.576994895935059
],
[
5.300954341888428,
8.952046394348145,
11.043025016784668
],
[
8.83492374420166,
8.952046394348145,
14.576994895935059
],
[
7.067938804626465,
1.2796440124511719,
16.343978881835938
],
[
10.601908683776855,
1.2796440124511719,
12.810009956359863
],
[
3.8465138629817375e-8,
6.39457893371582,
16.343978881835938
],
[
3.5339694023132324,
6.39457893371582,
19.877948760986328
],
[
3.5965140199323287e-8,
1.2796440124511719,
19.877948760986328
],
[
3.5339694023132324,
1.2796440124511719,
23.41191864013672
],
[
3.8465138629817375e-8,
6.39457893371582,
9.276041030883789
],
[
3.5339694023132324,
6.39457893371582,
12.810009956359863
],
[
3.5965140199323287e-8,
1.2796440124511719,
12.810009956359863
],
[
3.5339694023132324,
1.2796440124511719,
16.343978881835938
],
[
7.067938804626465,
6.39457893371582,
16.343978881835938
],
[
10.601908683776855,
6.39457893371582,
19.877948760986328
],
[
7.067938804626465,
1.2796440124511719,
19.877948760986328
],
[
10.601908683776855,
1.2796440124511719,
23.41191864013672
],
[
7.067938804626465,
6.39457893371582,
9.276041030883789
],
[
10.601908683776855,
6.39457893371582,
12.810009956359863
],
[
7.067938804626465,
1.2796440124511719,
12.810009956359863
],
[
10.601908683776855,
1.2796440124511719,
16.343978881835938
],
[
0.8834923505783081,
3.4427664279937744,
23.808456420898438
],
[
0.8834923505783081,
4.249941825866699,
24.97673225402832
]
] |
[
true,
true,
true
] |
In16N2Na48
|
In8NNa24
|
A24B8C
|
[
"In",
"N",
"Na"
] |
[
0.24242424242424243,
0.030303030303030304,
0.7272727272727273
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
7,
7
] | 66
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_25878",
"ocp10k_50821",
"ocp100k_140821",
"ocp100k_115878",
"ocp_all_501149",
"ocp_all_476206"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002760956070361353161974
|
10027609560703613531619746010844964973103935795182867018103038916242674051693504562530254576281332308501100859920351567998330792229224743531494971805505894
| 2025-04-16T20:04:47
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 2.753126
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1027392114892589960930540
|
10273921148925899609305400240345539195037929586390954934991744741623559700442564955964418338111535722807754083917754195677046355357346059622337069089578851
|
7402140456227221458305469248055425406691792636262320590230140132399128799375255415771804355142935280894824442874794329020441712571357104852858524296627275
|
[
[
8.363532066345215,
0,
0.390494704246521
],
[
2.7679200172424316,
12.06816577911377,
0.5568936467170715
],
[
0,
0,
29.919809341430664
]
] |
[
[
3.3065710067749023,
5.784970283508301,
18.939992904663086
],
[
0.6099815368652344,
1.346218466758728,
16.85535430908203
],
[
1.9582762718200684,
3.565594434738159,
17.897672653198242
],
[
3.434196949005127,
5.236417293548584,
16.20652961730957
],
[
0.7376074194908142,
0.797665536403656,
14.121891021728516
],
[
2.085902214050293,
3.0170414447784424,
15.164210319519043
],
[
3.5618226528167725,
4.687864303588867,
13.473067283630371
],
[
0.8652331829071045,
0.24911251664161682,
11.388428688049316
],
[
2.2135279178619385,
2.4684882164001465,
12.430747985839844
],
[
4.690530776977539,
11.819052696228027,
19.21843910217285
],
[
1.9939415454864502,
7.380300998687744,
17.133800506591797
],
[
3.342236280441284,
9.599677085876465,
18.17612075805664
],
[
4.818156719207764,
11.270500183105469,
16.484975814819336
],
[
2.121567487716675,
6.831748008728027,
14.400338172912598
],
[
3.469862222671509,
9.05112361907959,
15.442657470703125
],
[
4.945782661437988,
10.721946716308594,
13.751513481140137
],
[
2.2491931915283203,
6.2831950187683105,
11.666874885559082
],
[
3.5974879264831543,
8.502571105957031,
12.70919418334961
],
[
6.094415187835693,
5.784970283508301,
19.070158004760742
],
[
3.3978257179260254,
1.346218466758728,
16.985519409179688
],
[
4.746120452880859,
3.565594434738159,
18.0278377532959
],
[
6.222041130065918,
5.236417293548584,
16.336694717407227
],
[
3.525451421737671,
0.797665536403656,
14.252056121826172
],
[
4.873746395111084,
3.0170414447784424,
15.2943754196167
],
[
6.349666595458984,
4.687864303588867,
13.603231430053711
],
[
3.6530773639678955,
0.24911251664161682,
11.518592834472656
],
[
5.00137186050415,
2.4684882164001465,
12.5609130859375
],
[
7.478375434875488,
11.819052696228027,
19.348604202270508
],
[
4.781785488128662,
7.380300998687744,
17.263965606689453
],
[
6.130080699920654,
9.599677085876465,
18.306285858154297
],
[
7.606000900268555,
11.270500183105469,
16.615140914916992
],
[
4.909411430358887,
6.831748008728027,
14.530503273010254
],
[
6.257706165313721,
9.05112361907959,
15.572822570800781
],
[
7.733626842498779,
10.721946716308594,
13.881678581237793
],
[
5.037037372589111,
6.2831950187683105,
11.797039985656738
],
[
6.385332107543945,
8.502571105957031,
12.839359283447266
],
[
8.882259368896484,
5.784970283508301,
19.2003231048584
],
[
6.185669898986816,
1.346218466758728,
17.115684509277344
],
[
7.53396463394165,
3.565594434738159,
18.158002853393555
],
[
9.00988483428955,
5.236417293548584,
16.466859817504883
],
[
6.313295841217041,
0.797665536403656,
14.382221221923828
],
[
7.661590576171875,
3.0170414447784424,
15.424540519714355
],
[
9.137511253356934,
4.687864303588867,
13.733396530151367
],
[
6.440921306610107,
0.24911251664161682,
11.648757934570312
],
[
7.789216041564941,
2.4684882164001465,
12.69107723236084
],
[
10.266219139099121,
11.819052696228027,
19.478769302368164
],
[
7.569629669189453,
7.380300998687744,
17.39413070678711
],
[
8.917924880981445,
9.599677085876465,
18.43644905090332
],
[
10.393845558166504,
11.270500183105469,
16.74530601501465
],
[
7.697255611419678,
6.831748008728027,
14.66066837310791
],
[
9.045550346374512,
9.05112361907959,
15.702986717224121
],
[
10.52147102355957,
10.721946716308594,
14.01184368133545
],
[
7.824881553649902,
6.2831950187683105,
11.927205085754395
],
[
9.173175811767578,
8.502571105957031,
12.969524383544922
],
[
1.9410510063171387,
1.7232091426849365,
18.266599655151367
],
[
1.975501537322998,
5.407979488372803,
17.52874755859375
],
[
2.0686769485473633,
1.1746561527252197,
15.533137321472168
],
[
2.1031272411346436,
4.859426498413086,
14.795284271240234
],
[
2.196302652359009,
0.6261031627655029,
12.799674034118652
],
[
2.230753183364868,
4.310873508453369,
12.061820983886719
],
[
3.3250110149383545,
7.757291793823242,
18.545045852661133
],
[
3.359461545944214,
11.442062377929688,
17.807193756103516
],
[
3.452636957168579,
7.208738803863525,
15.811583518981934
],
[
3.4870874881744385,
10.893508911132812,
15.07373046875
],
[
3.5802626609802246,
6.660185813903809,
13.078121185302734
],
[
3.614713191986084,
10.344956398010254,
12.3402681350708
],
[
4.72889518737793,
1.7232091426849365,
18.396764755249023
],
[
4.763345718383789,
5.407979488372803,
17.658910751342773
],
[
4.856521129608154,
1.1746561527252197,
15.663302421569824
],
[
4.890971660614014,
4.859426498413086,
14.925448417663574
],
[
4.984147071838379,
0.6261031627655029,
12.929839134216309
],
[
5.01859712600708,
4.310873508453369,
12.191986083984375
],
[
6.112855434417725,
7.757291793823242,
18.67521095275879
],
[
6.147305488586426,
11.442062377929688,
17.937358856201172
],
[
6.240480899810791,
7.208738803863525,
15.94174861907959
],
[
6.27493143081665,
10.893508911132812,
15.203895568847656
],
[
6.368106842041016,
6.660185813903809,
13.20828628540039
],
[
6.402557373046875,
10.344956398010254,
12.470433235168457
],
[
7.516739368438721,
1.7232091426849365,
18.52692985534668
],
[
7.55118989944458,
5.407979488372803,
17.78907585144043
],
[
7.644365310668945,
1.1746561527252197,
15.793466567993164
],
[
7.678815841674805,
4.859426498413086,
15.05561351776123
],
[
7.771990776062012,
0.6261031627655029,
13.060004234313965
],
[
7.806441307067871,
4.310873508453369,
12.322151184082031
],
[
8.900699615478516,
7.757291793823242,
18.805376052856445
],
[
8.935150146484375,
11.442062377929688,
18.067523956298828
],
[
9.028325080871582,
7.208738803863525,
16.071914672851562
],
[
9.062775611877441,
10.893508911132812,
15.334060668945312
],
[
9.155950546264648,
6.660185813903809,
13.338451385498047
],
[
9.190401077270508,
10.344956398010254,
12.600597381591797
],
[
8.813934326171875,
4.604970455169678,
20.922840118408203
],
[
8.855295181274414,
3.766122579574585,
19.777841567993164
],
[
8.784224510192871,
5.207522869110107,
21.745304107666016
],
[
8.83673095703125,
2.404219627380371,
19.925405502319336
]
] |
[
true,
true,
true
] |
HMn54N38O
|
HMn54N38O
|
A54B38CD
|
[
"H",
"Mn",
"N",
"O"
] |
[
0.010638297872340425,
0.574468085106383,
0.40425531914893614,
0.010638297872340425
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
1,
8
] | 94
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_1400",
"ocp100k_1400",
"ocp_all_1400"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002804079547021962989244
|
10028040795470219629892444095148453020585558629651262788825988586534034970264170493072073838325957693605230478560860965706677530306876552413484323012595124
| 2025-04-16T18:47:56
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.865224
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2784289677957390220175888
|
278428967795739022017588836229995005352270690462391391331520475856374423285453237982498030167742202081837436353688454429591553062684509938744196869472093
|
4365637452397929390283616327134599281786541653638503132854233851201153927093081557114266171751032761456552589905975342231567956996364067008189988831793548
|
[
[
9.984143257141113,
0,
-1.9214491844177246
],
[
-3.328047513961792,
27.72014808654785,
-1.9214491844177246
],
[
0,
0,
30.743186950683594
]
] |
[
[
3.031751205639921e-8,
24.6401309967041,
15.585087776184082
],
[
3.328047513961792,
24.6401309967041,
17.50653648376465
],
[
6.656095027923584,
24.6401309967041,
15.585087776184082
],
[
1.109349250793457,
0.0006378405960276723,
21.349435806274414
],
[
4.437397003173828,
0.0006378405960276723,
19.42798614501953
],
[
7.765444278717041,
0.0006378405960276723,
17.50653648376465
],
[
3.291018302320481e-8,
3.079378604888916,
19.42798614501953
],
[
3.328047513961792,
3.079378604888916,
17.50653648376465
],
[
6.656095027923584,
3.079378604888916,
19.42798614501953
],
[
-1.109349250793457,
15.4000825881958,
17.50653648376465
],
[
2.218698501586914,
15.4000825881958,
19.42798614501953
],
[
5.546746253967285,
15.4000825881958,
17.50653648376465
],
[
-3.5502775830309474e-8,
18.480735778808594,
19.42798614501953
],
[
3.328047752380371,
18.480735778808594,
17.50653648376465
],
[
6.656095027923584,
18.480735778808594,
15.585087776184082
],
[
-1.109349250793457,
21.559476852416992,
17.50653648376465
],
[
2.218698501586914,
21.559476852416992,
15.585087776184082
],
[
5.546745777130127,
21.559476852416992,
17.50653648376465
],
[
1.109349250793457,
6.160032749176025,
17.50653648376465
],
[
4.437397003173828,
6.160032749176025,
19.42798614501953
],
[
7.765444278717041,
6.160032749176025,
17.50653648376465
],
[
-1.109349250793457,
9.240687370300293,
17.50653648376465
],
[
2.218698263168335,
9.240687370300293,
19.42798614501953
],
[
5.546746253967285,
9.240687370300293,
17.50653648376465
],
[
1.109349250793457,
12.319427490234375,
17.50653648376465
],
[
4.437397003173828,
12.319427490234375,
19.42798614501953
],
[
7.765444278717041,
12.319427490234375,
17.50653648376465
],
[
3.031751205639921e-8,
24.6401309967041,
11.742189407348633
],
[
3.328047513961792,
24.6401309967041,
13.663639068603516
],
[
6.656095027923584,
24.6401309967041,
11.742189407348633
],
[
1.109349250793457,
0.0006378405960276723,
17.50653648376465
],
[
4.437397003173828,
0.0006378405960276723,
15.585087776184082
],
[
7.765444278717041,
0.0006378405960276723,
13.663639068603516
],
[
3.291018302320481e-8,
3.079378604888916,
15.585087776184082
],
[
3.328047513961792,
3.079378604888916,
13.663639068603516
],
[
6.656095027923584,
3.079378604888916,
15.585087776184082
],
[
-1.109349250793457,
15.4000825881958,
13.663639068603516
],
[
2.218698501586914,
15.4000825881958,
15.585087776184082
],
[
5.546746253967285,
15.4000825881958,
13.663639068603516
],
[
-3.5502775830309474e-8,
18.480735778808594,
15.585087776184082
],
[
3.328047752380371,
18.480735778808594,
13.663639068603516
],
[
6.656095027923584,
18.480735778808594,
11.742189407348633
],
[
-1.109349250793457,
21.559476852416992,
13.663639068603516
],
[
2.218698501586914,
21.559476852416992,
11.742189407348633
],
[
5.546745777130127,
21.559476852416992,
13.6636381149292
],
[
1.109349250793457,
6.160032749176025,
13.663639068603516
],
[
4.437397003173828,
6.160032749176025,
15.585087776184082
],
[
7.765444278717041,
6.160032749176025,
13.6636381149292
],
[
-1.109349250793457,
9.240687370300293,
13.663639068603516
],
[
2.218698263168335,
9.240687370300293,
15.585087776184082
],
[
5.546746253967285,
9.240687370300293,
13.663639068603516
],
[
1.109349250793457,
12.319427490234375,
13.663639068603516
],
[
4.437397003173828,
12.319427490234375,
15.585087776184082
],
[
7.765444278717041,
12.319427490234375,
13.6636381149292
],
[
0.7089443802833557,
25.513824462890625,
17.88182830810547
]
] |
[
true,
true,
true
] |
CNa54
|
CNa54
|
A54B
|
[
"C",
"Na"
] |
[
0.01818181818181818,
0.9818181818181818
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
6
] | 55
| 2
| 0
|
[
0,
0,
0
] |
[
"ocp10k_23828",
"ocp10k_48771",
"ocp100k_113828",
"ocp100k_138771",
"ocp_all_499099",
"ocp_all_474156"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002812358826928779695064
|
10028123588269287796950646719960363651129569588767049562855256221696824480464467795547558088100937179565868741750096922766603685148004352728533839343565975
| 2025-04-16T18:44:30
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.111285
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2499894690804134597885014
|
2499894690804134597885014309736770170749055396703311728576886092820978954731485637559757092476277135744914073042778365831180080174465590169441690537226471
|
2624703186362325274884197188816478769921774082187012198810167540475080229896025256127190586978144672563734099578955386351118083791926241276545784483919310
|
[
[
8.563314437866211,
0,
-0.21896472573280334
],
[
-0.8161528706550598,
12.426884651184082,
-0.5982023477554321
],
[
0,
0,
31.322938919067383
]
] |
[
[
0.2391626387834549,
11.10364055633545,
14.519121170043945
],
[
0.34118175506591797,
9.55027961730957,
18.50926399230957
],
[
3.277351140975952,
0.5465638041496277,
18.091203689575195
],
[
3.1753320693969727,
2.099924325942993,
14.10106086730957
],
[
4.520819664001465,
11.10364055633545,
14.409639358520508
],
[
4.622838973999023,
9.55027961730957,
18.399782180786133
],
[
7.5590081214904785,
0.5465638041496277,
17.981719970703125
],
[
7.456989288330078,
2.099924325942993,
13.991578102111816
],
[
2.435187339782715,
10.442102432250977,
16.507347106933594
],
[
2.3331682682037354,
11.995462417602539,
12.517205238342285
],
[
1.0813264846801758,
1.2081021070480347,
16.102977752685547
],
[
0.9793073534965515,
2.761462688446045,
12.112834930419922
],
[
6.71684455871582,
10.442102432250977,
16.397865295410156
],
[
6.614825248718262,
11.995462417602539,
12.407722473144531
],
[
5.362983703613281,
1.2081021070480347,
15.993494987487793
],
[
5.260964393615723,
2.761462688446045,
12.003352165222168
],
[
5.4185943603515625,
0.5468134880065918,
18.046449661254883
]
] |
[
true,
true,
true
] |
OPb8S8
|
OPb8S8
|
A8B8C
|
[
"O",
"Pb",
"S"
] |
[
0.058823529411764705,
0.47058823529411764,
0.47058823529411764
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
16,
16,
16,
16,
16,
16,
16,
16,
8
] | 17
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_18618",
"ocp10k_43561",
"ocp100k_133561",
"ocp100k_108618",
"ocp_all_493889",
"ocp_all_468946"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002811202364508705013788
|
10028112023645087050137886140644129596799241253752758209946223219626293401515026585906387404118555284602513502470758178171096863515742503107339188457770725
| 2025-04-16T21:43:16
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.983665
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2666082184093424521501598
|
2666082184093424521501598624526547074872430678993826293408895621877147712837779282612568466975658615012079715572184887990262605683479875496068729439748407
|
10142668270576278119184954059115491657208264638735537022395520116370084293381743754609257349349876963101688731127400106292349687293156036543885211652216658
|
[
[
13.119316101074219,
0,
0
],
[
-4.373105525970459,
12.369009971618652,
0
],
[
0,
0,
32.1356315612793
]
] |
[
[
0.5260066986083984,
2.487668514251709,
19.798988342285156
],
[
2.712559461593628,
5.579921245574951,
14.443049430847168
],
[
4.389597415924072,
1.5344645977020264,
20.161537170410156
],
[
0.016492029651999474,
4.6267170906066895,
14.805598258972168
],
[
-0.5260066390037537,
2.115725517272949,
11.744881629943848
],
[
1.660546064376831,
5.207978248596191,
17.100820541381836
],
[
-1.6605459451675415,
5.812561988830566,
12.751654624938965
],
[
2.712559461593628,
2.7203094959259033,
18.107593536376953
],
[
4.899112224578857,
4.068779468536377,
19.15476417541504
],
[
2.712559461593628,
0.9765269160270691,
13.79882526397705
],
[
-0.016492031514644623,
4.650040626525879,
21.44998550415039
],
[
4.356613636016846,
1.5577878952026367,
16.094045639038086
],
[
2.2030446529388428,
5.975186824798584,
11.744881629943848
],
[
0.01649194210767746,
2.8829345703125,
17.100820541381836
],
[
4.356613636016846,
3.3015706539154053,
13.79882526397705
],
[
2.170060873031616,
0.20931804180145264,
19.15476417541504
],
[
1.6605459451675415,
3.464195489883423,
12.792051315307617
],
[
6.033651351928711,
0.371942937374115,
18.147991180419922
],
[
2.170060873031616,
1.3251466751098633,
11.10065746307373
],
[
4.356613636016846,
4.4173994064331055,
16.45659637451172
],
[
2.2030446529388428,
4.859358310699463,
19.798988342285156
],
[
0.016491899266839027,
1.7671058177947998,
14.443049430847168
],
[
3.8470988273620605,
3.696836471557617,
11.10065746307373
],
[
1.660546064376831,
0.6045839786529541,
16.45659637451172
],
[
-1.660546064376831,
8.672173500061035,
19.798988342285156
],
[
0.5260066986083984,
11.764426231384277,
14.443049430847168
],
[
2.2030446529388428,
7.718969821929932,
20.161537170410156
],
[
-2.170060634613037,
10.811222076416016,
14.805598258972168
],
[
-2.712559461593628,
8.300230979919434,
11.744881629943848
],
[
-0.5260066390037537,
11.392483711242676,
17.100820541381836
],
[
-3.8470988273620605,
11.99706745147705,
12.751654624938965
],
[
0.5260067582130432,
8.904814720153809,
18.107593536376953
],
[
2.712559461593628,
10.253284454345703,
19.15476417541504
],
[
0.5260066390037537,
7.161032199859619,
13.79882526397705
],
[
-2.203044891357422,
10.834545135498047,
21.44998550415039
],
[
2.170060634613037,
7.742292881011963,
16.094045639038086
],
[
0.01649194024503231,
12.15969181060791,
11.744881629943848
],
[
-2.170060873031616,
9.067440032958984,
17.100820541381836
],
[
2.170060873031616,
9.486075401306152,
13.79882526397705
],
[
-0.01649194397032261,
6.393823146820068,
19.15476417541504
],
[
-0.5260067582130432,
9.648700714111328,
12.792051315307617
],
[
3.8470988273620605,
6.556447982788086,
18.147991180419922
],
[
-0.016491901129484177,
7.5096516609191895,
11.10065746307373
],
[
2.170060873031616,
10.601903915405273,
16.45659637451172
],
[
0.01649189554154873,
11.043863296508789,
19.798988342285156
],
[
-2.170060873031616,
7.951611042022705,
14.443049430847168
],
[
1.660546064376831,
9.881341934204102,
11.10065746307373
],
[
-0.5260066986083984,
6.789089202880859,
16.45659637451172
],
[
7.085664749145508,
2.487668514251709,
19.798988342285156
],
[
9.272217750549316,
5.579921245574951,
14.443049430847168
],
[
10.94925594329834,
1.5344645977020264,
20.161537170410156
],
[
6.576150417327881,
4.6267170906066895,
14.805598258972168
],
[
6.033651351928711,
2.115725517272949,
11.744881629943848
],
[
8.22020435333252,
5.207978248596191,
17.100820541381836
],
[
4.899112224578857,
5.812561988830566,
12.751654624938965
],
[
9.272217750549316,
2.7203094959259033,
18.107593536376953
],
[
11.458770751953125,
4.068779468536377,
19.15476417541504
],
[
9.272217750549316,
0.9765269160270691,
13.79882526397705
],
[
6.543166160583496,
4.650040626525879,
21.44998550415039
],
[
10.916271209716797,
1.5577878952026367,
16.094045639038086
],
[
8.762702941894531,
5.975186824798584,
11.744881629943848
],
[
6.576149940490723,
2.8829345703125,
17.100820541381836
],
[
10.916272163391113,
3.3015706539154053,
13.79882526397705
],
[
8.729719161987305,
0.20931804180145264,
19.15476417541504
],
[
8.22020435333252,
3.464195489883423,
12.792051315307617
],
[
12.59330940246582,
0.371942937374115,
18.147991180419922
],
[
8.729719161987305,
1.3251466751098633,
11.10065746307373
],
[
10.916272163391113,
4.4173994064331055,
16.45659637451172
],
[
8.762702941894531,
4.859358310699463,
19.798988342285156
],
[
6.576149940490723,
1.7671058177947998,
14.443049430847168
],
[
10.406757354736328,
3.696836471557617,
11.10065746307373
],
[
8.22020435333252,
0.6045839786529541,
16.45659637451172
],
[
4.899112224578857,
8.672173500061035,
19.798988342285156
],
[
7.085664749145508,
11.764426231384277,
14.443049430847168
],
[
8.762702941894531,
7.718969821929932,
20.161537170410156
],
[
4.389597415924072,
10.811222076416016,
14.805598258972168
],
[
3.8470988273620605,
8.300230979919434,
11.744881629943848
],
[
6.033651351928711,
11.392483711242676,
17.100820541381836
],
[
2.712559461593628,
11.99706745147705,
12.751654624938965
],
[
7.085664749145508,
8.904814720153809,
18.107593536376953
],
[
9.272217750549316,
10.253284454345703,
19.15476417541504
],
[
7.085664749145508,
7.161032199859619,
13.79882526397705
],
[
4.356613636016846,
10.834545135498047,
21.44998550415039
],
[
8.729719161987305,
7.742292881011963,
16.094045639038086
],
[
6.576149940490723,
12.15969181060791,
11.744881629943848
],
[
4.389597415924072,
9.067440032958984,
17.100820541381836
],
[
8.729719161987305,
9.486075401306152,
13.79882526397705
],
[
6.543166160583496,
6.393823146820068,
19.15476417541504
],
[
6.033651351928711,
9.648700714111328,
12.792051315307617
],
[
10.406757354736328,
6.556447982788086,
18.147991180419922
],
[
6.543166160583496,
7.5096516609191895,
11.10065746307373
],
[
8.729719161987305,
10.601903915405273,
16.45659637451172
],
[
6.576149940490723,
11.043863296508789,
19.798988342285156
],
[
4.389597415924072,
7.951611042022705,
14.443049430847168
],
[
8.22020435333252,
9.881341934204102,
11.10065746307373
],
[
6.033651351928711,
6.789089202880859,
16.45659637451172
],
[
2.1865527629852295,
3.092252492904663,
15.449822425842285
],
[
4.373105525970459,
6.184504985809326,
20.805761337280273
],
[
-2.5000002068509275e-9,
9.27675724029541,
15.449822425842285
],
[
6.559658050537109,
0,
20.805761337280273
],
[
8.746211051940918,
3.092252492904663,
15.449822425842285
],
[
-2.1865527629852295,
6.184504985809326,
20.805761337280273
],
[
6.559658050537109,
9.27675724029541,
15.449822425842285
],
[
0,
0,
20.805761337280273
],
[
5.561959743499756,
5.343858242034912,
22.72324562072754
],
[
5.525794982910156,
4.139674663543701,
23.474933624267578
],
[
5.537510395050049,
6.244492530822754,
23.201431274414062
],
[
5.499817848205566,
3.2746973037719727,
24.014877319335938
]
] |
[
true,
true,
true
] |
H2Al96N2Re8
|
Al48HNRe4
|
A48B4CD
|
[
"Al",
"H",
"N",
"Re"
] |
[
0.8888888888888888,
0.018518518518518517,
0.018518518518518517,
0.07407407407407407
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
75,
75,
75,
75,
75,
75,
75,
75,
7,
7,
1,
1
] | 108
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_2274",
"ocp100k_2274",
"ocp_all_2274"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002986370212177091973891
|
10029863702121770919738915976162648636334836296258852737255756661750755182350332872022951297701869093910571427953940430698081377663395982677781431159103936
| 2025-04-16T21:51:46
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.122737
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1059405447467440392525607
|
10594054474674403925256075997872227144831693524318852828482374842632828186670123576336578935482272885209633217973406006378022147703888688339795414398070167
|
10343253107420688600483319179318682067360201456489981955974183620627142865578661493408003215204307927699857478961151388706470397684538938929865639397391763
|
[
[
7.065768241882324,
0,
-4.079423427581787
],
[
0,
13.375988006591797,
-5.439230918884277
],
[
0,
0,
38.074615478515625
]
] |
[
[
0,
0,
15.864423751831055
],
[
0.7850853800773621,
4.458662509918213,
11.785000801086426
],
[
1.5701707601547241,
8.917325019836426,
10.425192832946777
],
[
0,
0,
18.58403968811035
],
[
0.7850853800773621,
4.458662509918213,
14.504615783691406
],
[
1.5701707601547241,
8.917325019836426,
13.144807815551758
],
[
0,
0,
21.30365562438965
],
[
0.7850853800773621,
4.458662509918213,
17.224231719970703
],
[
1.5701707601547241,
8.917325019836426,
15.864423751831055
],
[
0,
0,
24.023269653320312
],
[
0.7850853800773621,
4.458662509918213,
19.94384765625
],
[
1.5701707601547241,
8.917325019836426,
18.58403968811035
],
[
2.3552560806274414,
0,
14.504616737365723
],
[
3.1403415203094482,
4.458662509918213,
10.425192832946777
],
[
3.925426959991455,
8.917325019836426,
9.065384864807129
],
[
2.3552560806274414,
0,
17.224231719970703
],
[
3.1403415203094482,
4.458662509918213,
13.144808769226074
],
[
3.925426959991455,
8.917325019836426,
11.785000801086426
],
[
2.3552560806274414,
0,
19.94384765625
],
[
3.1403415203094482,
4.458662509918213,
15.864423751831055
],
[
3.925426959991455,
8.917325019836426,
14.504615783691406
],
[
2.3552560806274414,
0,
22.663463592529297
],
[
3.1403415203094482,
4.458662509918213,
18.58403968811035
],
[
3.925426959991455,
8.917325019836426,
17.224231719970703
],
[
4.710512161254883,
0,
13.144808769226074
],
[
5.495597839355469,
4.458662509918213,
9.065384864807129
],
[
6.2806830406188965,
8.917325019836426,
7.705577373504639
],
[
4.710512161254883,
0,
15.864423751831055
],
[
5.495597839355469,
4.458662509918213,
11.785000801086426
],
[
6.2806830406188965,
8.917325019836426,
10.425192832946777
],
[
4.710512161254883,
0,
18.58403968811035
],
[
5.495597839355469,
4.458662509918213,
14.504615783691406
],
[
6.2806830406188965,
8.917325019836426,
13.144808769226074
],
[
4.710512161254883,
0,
21.30365562438965
],
[
5.495597839355469,
4.458662509918213,
17.224231719970703
],
[
6.2806830406188965,
8.917325019836426,
15.864423751831055
],
[
0.7850853800773621,
11.14665699005127,
9.065384864807129
],
[
1.5701707601547241,
2.2293312549591064,
13.144807815551758
],
[
2.3552560806274414,
6.687994003295898,
11.785000801086426
],
[
0.7850853800773621,
11.14665699005127,
11.785000801086426
],
[
1.5701707601547241,
2.2293312549591064,
15.864423751831055
],
[
2.3552560806274414,
6.687994003295898,
14.504615783691406
],
[
0.7850853800773621,
11.14665699005127,
14.504615783691406
],
[
1.5701707601547241,
2.2293312549591064,
18.58403968811035
],
[
2.3552560806274414,
6.687994003295898,
17.224231719970703
],
[
0.7850853800773621,
11.14665699005127,
17.224231719970703
],
[
1.5701707601547241,
2.2293312549591064,
21.30365562438965
],
[
2.3552560806274414,
6.687994003295898,
19.94384765625
],
[
3.1403415203094482,
11.14665699005127,
7.705577373504639
],
[
3.925426959991455,
2.2293312549591064,
11.785000801086426
],
[
4.710512161254883,
6.687994003295898,
10.425192832946777
],
[
3.1403415203094482,
11.14665699005127,
10.425192832946777
],
[
3.925426959991455,
2.2293312549591064,
14.504615783691406
],
[
4.710512161254883,
6.687994003295898,
13.144808769226074
],
[
3.1403415203094482,
11.14665699005127,
13.144808769226074
],
[
3.925426959991455,
2.2293312549591064,
17.224231719970703
],
[
4.710512161254883,
6.687994003295898,
15.864423751831055
],
[
3.1403415203094482,
11.14665699005127,
15.864423751831055
],
[
3.925426959991455,
2.2293312549591064,
19.94384765625
],
[
4.710512161254883,
6.687994003295898,
18.58403968811035
],
[
5.495597839355469,
11.14665699005127,
6.34576940536499
],
[
6.2806830406188965,
2.2293312549591064,
10.425192832946777
],
[
0,
6.687994003295898,
13.144808769226074
],
[
5.495597839355469,
11.14665699005127,
9.065384864807129
],
[
6.2806830406188965,
2.2293312549591064,
13.144807815551758
],
[
0,
6.687994003295898,
15.864423751831055
],
[
5.495597839355469,
11.14665699005127,
11.785000801086426
],
[
6.2806830406188965,
2.2293312549591064,
15.864423751831055
],
[
0,
6.687994003295898,
18.58403968811035
],
[
5.495597839355469,
11.14665699005127,
14.504615783691406
],
[
6.2806830406188965,
2.2293312549591064,
18.58403968811035
],
[
0,
6.687994003295898,
21.30365562438965
],
[
1.233725666999817,
1.7466416358947754,
23.44053077697754
],
[
1.8550772666931152,
2.6219067573547363,
24.516742706298828
],
[
2.1398966312408447,
2.01430344581604,
25.350168228149414
],
[
1.1431695222854614,
3.3541624546051025,
24.8359432220459
],
[
2.7195379734039307,
3.1133577823638916,
24.12166976928711
]
] |
[
true,
true,
true
] |
C2H3Ir36Ru36
|
C2H3Ir36Ru36
|
A36B36C3D2
|
[
"C",
"H",
"Ir",
"Ru"
] |
[
0.025974025974025976,
0.03896103896103896,
0.4675324675324675,
0.4675324675324675
] |
[
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
6,
6,
1,
1,
1
] | 77
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_553",
"ocp100k_553",
"ocp_all_553"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002920330983048344894135
|
10029203309830483448941355422435314574094265368426243158571369740632689766006883860392555698836951542764221494428147638729805828526928261393124846440406349
| 2025-04-16T21:27:46
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.088224
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1519722623638389321204539
|
1519722623638389321204539014059355184511594360249371924595546744784452122864624932589808655810689582510566901872728735940682082247710255131662434063925553
|
12668995568491705936558589609054886387331906558655379945592321156817627638472932630430984856460316751472752896046022825034183283898176859473306771270055871
|
[
[
9.92982006072998,
0,
0
],
[
0,
9.952045440673828,
0
],
[
0,
0,
28.044485092163086
]
] |
[
[
0,
3.0647833347320557,
11.757925033569336
],
[
2.482455015182495,
3.0647833347320557,
13.492719650268555
],
[
2.482455015182495,
0.5767719149589539,
15.263484954833984
],
[
0,
0.5767719149589539,
16.998279571533203
],
[
0,
8.040806770324707,
11.757925033569336
],
[
2.482455015182495,
8.040806770324707,
13.492719650268555
],
[
2.482455015182495,
5.552794933319092,
15.263484954833984
],
[
0,
5.552794933319092,
16.998279571533203
],
[
4.96491003036499,
3.0647833347320557,
11.757925033569336
],
[
7.447364807128906,
3.0647833347320557,
13.492719650268555
],
[
7.447364807128906,
0.5767719149589539,
15.263484954833984
],
[
4.96491003036499,
0.5767719149589539,
16.998279571533203
],
[
4.96491003036499,
8.040806770324707,
11.757925033569336
],
[
7.447364807128906,
8.040806770324707,
13.492719650268555
],
[
7.447364807128906,
5.552794933319092,
15.263484954833984
],
[
4.96491003036499,
5.552794933319092,
16.998279571533203
],
[
0,
1.8207776546478271,
14.37810230255127
],
[
2.482455015182495,
1.8207776546478271,
10.872541427612305
],
[
2.482455015182495,
4.308789253234863,
10.872541427612305
],
[
0,
4.308789253234863,
14.37810230255127
],
[
0,
6.79680061340332,
14.37810230255127
],
[
2.482455015182495,
6.79680061340332,
10.872541427612305
],
[
2.482455015182495,
9.284811973571777,
10.872541427612305
],
[
0,
9.284811973571777,
14.37810230255127
],
[
4.96491003036499,
1.8207776546478271,
14.37810230255127
],
[
7.447364807128906,
1.8207776546478271,
10.872541427612305
],
[
7.447364807128906,
4.308789253234863,
10.872541427612305
],
[
4.96491003036499,
4.308789253234863,
14.37810230255127
],
[
4.96491003036499,
6.79680061340332,
14.37810230255127
],
[
7.447364807128906,
6.79680061340332,
10.872541427612305
],
[
7.447364807128906,
9.284811973571777,
10.872541427612305
],
[
4.96491003036499,
9.284811973571777,
14.37810230255127
],
[
3.723682403564453,
3.0647833347320557,
16.130882263183594
],
[
3.723682403564453,
0.5767719149589539,
12.625322341918945
],
[
1.2412275075912476,
0.5767719149589539,
12.625322341918945
],
[
1.2412275075912476,
3.0647833347320557,
16.130882263183594
],
[
3.723682403564453,
8.040806770324707,
16.130882263183594
],
[
3.723682403564453,
5.552794933319092,
12.625322341918945
],
[
1.2412275075912476,
5.552794933319092,
12.625322341918945
],
[
1.2412275075912476,
8.040806770324707,
16.130882263183594
],
[
8.688592910766602,
3.0647833347320557,
16.130882263183594
],
[
8.688592910766602,
0.5767719149589539,
12.625322341918945
],
[
6.206137657165527,
0.5767719149589539,
12.625322341918945
],
[
6.206137657165527,
3.0647833347320557,
16.130882263183594
],
[
8.688592910766602,
8.040806770324707,
16.130882263183594
],
[
8.688592910766602,
5.552794933319092,
12.625322341918945
],
[
6.206137657165527,
5.552794933319092,
12.625322341918945
],
[
6.206137657165527,
8.040806770324707,
16.130882263183594
],
[
1.5519431829452515,
3.855107307434082,
18.520172119140625
],
[
1.340598225593567,
2.43331241607666,
18.02597427368164
],
[
1.8996896743774414,
3.8330495357513428,
19.53184700012207
],
[
0.6267121434211731,
4.390445709228516,
18.472625732421875
],
[
3.174130439758301,
4.944072723388672,
17.143667221069336
],
[
1.5400835275650024,
1.6061850786209106,
18.674793243408203
],
[
2.5157532691955566,
4.502107620239258,
17.702333450317383
]
] |
[
true,
true,
true
] |
C2H4Mn16Ni16OZr16
|
C2H4Mn16Ni16OZr16
|
A16B16C16D4E2F
|
[
"C",
"H",
"Mn",
"Ni",
"O",
"Zr"
] |
[
0.03636363636363636,
0.07272727272727272,
0.2909090909090909,
0.2909090909090909,
0.01818181818181818,
0.2909090909090909
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
6,
6,
1,
1,
1,
1,
8
] | 55
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_12805",
"ocp10k_37748",
"ocp100k_127748",
"ocp100k_102805",
"ocp_all_488076",
"ocp_all_463133"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002964538491191293092107
|
10029645384911912930921073794109838991196223196489566538151471798965488058958335281901540840401786592933993729045302569861879092126729793925441528437761753
| 2025-04-16T21:44:51
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.000245
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4761380869399317228869423
|
4761380869399317228869423154552822229230242724699055959317627718409179079394490367789098618830986875283565301998628777539115972799758687286562549785149098
|
9356274699870381605118012463529666494557704122981973030205227544234470589476692551278252205887564404441835675362084134726471097114809394499810491825791174
|
[
[
9.277037620544434,
0,
5.356100082397461
],
[
0,
32.7351188659668,
-7.1414666175842285
],
[
0,
0,
35.707332611083984
]
] |
[
[
0,
10.61646842956543,
18.1013126373291
],
[
2.0615639686584473,
21.835390090942383,
18.1013126373291
],
[
2.0615639686584473,
6.693889141082764,
18.1013126373291
],
[
2.0615639686584473,
18.19158363342285,
18.1013126373291
],
[
2.0615639686584473,
3.0442874431610107,
21.672046661376953
],
[
0,
14.266241073608398,
18.1013126373291
],
[
0,
10.61646842956543,
14.530579566955566
],
[
2.0615639686584473,
21.835390090942383,
14.530579566955566
],
[
2.0615639686584473,
6.693889141082764,
14.530579566955566
],
[
2.0615639686584473,
18.19158363342285,
14.530579566955566
],
[
2.0615639686584473,
3.0442874431610107,
18.1013126373291
],
[
0,
14.266241073608398,
14.530579566955566
],
[
0,
10.61646842956543,
10.959846496582031
],
[
2.0615639686584473,
21.835390090942383,
10.959846496582031
],
[
2.0615639686584473,
6.693889141082764,
10.959846496582031
],
[
2.0615639686584473,
18.19158363342285,
10.959846496582031
],
[
2.0615639686584473,
3.0442874431610107,
14.530579566955566
],
[
0,
14.266241073608398,
10.959846496582031
],
[
3.092345714569092,
10.61646842956543,
19.886680603027344
],
[
5.153909683227539,
21.835390090942383,
19.886680603027344
],
[
5.153909683227539,
6.693889141082764,
19.886680603027344
],
[
5.153909683227539,
18.19158363342285,
19.886680603027344
],
[
5.153909683227539,
3.0442874431610107,
23.457412719726562
],
[
3.092345714569092,
14.266241073608398,
19.886680603027344
],
[
3.092345714569092,
10.61646842956543,
16.315946578979492
],
[
5.153909683227539,
21.835390090942383,
16.315946578979492
],
[
5.153909683227539,
6.693889141082764,
16.315946578979492
],
[
5.153909683227539,
18.19158363342285,
16.315946578979492
],
[
5.153909683227539,
3.0442874431610107,
19.886680603027344
],
[
3.092345714569092,
14.266241073608398,
16.315946578979492
],
[
3.092345714569092,
10.61646842956543,
12.745213508605957
],
[
5.153909683227539,
21.835390090942383,
12.745213508605957
],
[
5.153909683227539,
6.693889141082764,
12.745213508605957
],
[
5.153909683227539,
18.19158363342285,
12.745213508605957
],
[
5.153909683227539,
3.0442874431610107,
16.315946578979492
],
[
3.092345714569092,
14.266241073608398,
12.745213508605957
],
[
6.184691905975342,
10.61646842956543,
21.672046661376953
],
[
8.246255874633789,
21.835390090942383,
21.672046661376953
],
[
8.246255874633789,
6.693889141082764,
21.672046661376953
],
[
8.246255874633789,
18.19158363342285,
21.672046661376953
],
[
8.246255874633789,
3.0442874431610107,
25.242780685424805
],
[
6.184691905975342,
14.266241073608398,
21.672046661376953
],
[
6.184691905975342,
10.61646842956543,
18.1013126373291
],
[
8.246255874633789,
21.835390090942383,
18.1013126373291
],
[
8.246255874633789,
6.693889141082764,
18.1013126373291
],
[
8.246255874633789,
18.19158363342285,
18.1013126373291
],
[
8.246255874633789,
3.0442874431610107,
21.672046661376953
],
[
6.184691905975342,
14.266241073608398,
18.1013126373291
],
[
6.184691905975342,
10.61646842956543,
14.530579566955566
],
[
8.246255874633789,
21.835390090942383,
14.530579566955566
],
[
8.246255874633789,
6.693889141082764,
14.530580520629883
],
[
8.246255874633789,
18.19158363342285,
14.530580520629883
],
[
8.246255874633789,
3.0442874431610107,
18.1013126373291
],
[
6.184691905975342,
14.266241073608398,
14.530579566955566
],
[
0,
20.014266967773438,
14.530579566955566
],
[
0,
20.014266967773438,
10.959846496582031
],
[
0,
20.014266967773438,
7.389113426208496
],
[
3.092345714569092,
20.014266967773438,
16.315946578979492
],
[
3.092345714569092,
20.014266967773438,
12.745213508605957
],
[
3.092345714569092,
20.014266967773438,
9.174479484558105
],
[
6.184691905975342,
20.014266967773438,
18.1013126373291
],
[
6.184691905975342,
20.014266967773438,
14.530579566955566
],
[
6.184691905975342,
20.014266967773438,
10.959846496582031
],
[
0,
4.868721961975098,
18.1013126373291
],
[
2.0615639686584473,
12.441642761230469,
18.1013126373291
],
[
0,
4.868721961975098,
14.530580520629883
],
[
2.0615639686584473,
12.441642761230469,
14.530579566955566
],
[
0,
4.868721961975098,
10.959846496582031
],
[
2.0615639686584473,
12.441642761230469,
10.959846496582031
],
[
3.092345714569092,
4.868721961975098,
19.886680603027344
],
[
5.153909683227539,
12.441642761230469,
19.886680603027344
],
[
3.092345714569092,
4.868721961975098,
16.315946578979492
],
[
5.153909683227539,
12.441642761230469,
16.315946578979492
],
[
3.092345714569092,
4.868721961975098,
12.745213508605957
],
[
5.153909683227539,
12.441642761230469,
12.745213508605957
],
[
6.184691905975342,
4.868721961975098,
21.672046661376953
],
[
8.246255874633789,
12.441642761230469,
21.672046661376953
],
[
6.184691905975342,
4.868721961975098,
18.1013126373291
],
[
8.246255874633789,
12.441642761230469,
18.1013126373291
],
[
6.184691905975342,
4.868721961975098,
14.530580520629883
],
[
8.246255874633789,
12.441642761230469,
14.530579566955566
],
[
0.7073884010314941,
15.641435623168945,
20.765371322631836
],
[
1.0513508319854736,
14.338254928588867,
20.062654495239258
],
[
0.2702108919620514,
15.428123474121094,
21.71840476989746
],
[
0.011893811635673046,
16.19501495361328,
20.16977310180664
],
[
2.6965720653533936,
16.930356979370117,
21.071849822998047
],
[
0.0980050340294838,
13.924752235412598,
20.317699432373047
],
[
1.4848874807357788,
13.945274353027344,
20.958486557006836
],
[
1.8892464637756348,
16.407238006591797,
20.94746208190918
]
] |
[
true,
true,
true
] |
C2H5Mo9OTe54W18
|
C2H5Mo9OTe54W18
|
A54B18C9D5E2F
|
[
"C",
"H",
"Mo",
"O",
"Te",
"W"
] |
[
0.02247191011235955,
0.056179775280898875,
0.10112359550561797,
0.011235955056179775,
0.6067415730337079,
0.20224719101123595
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42,
42,
42,
42,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
1,
1,
1,
1,
1,
8
] | 89
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_5259",
"ocp100k_5259",
"ocp_all_5259"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002910111979309831300521
|
10029101119793098313005215955219409239982407632202428044779417892347664785376252087293163112654121303444131297149347976029364023310819843225140741671510131
| 2025-04-16T18:44:30
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.796157
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8432287430933902324474372
|
8432287430933902324474372287591733919393920863739518168093000666640575623067079594873301421091150424051926924010567780358594437572867272703774482425426747
|
1453662437029099269379237129969175539011929270508624813742052689464613871138207492892003043059463624759208180554926152271472762283249884079869006662544479
|
[
[
10.391458511352539,
0,
0
],
[
0,
9.968027114868164,
-4.09813928604126
],
[
0,
0,
37.72154235839844
]
] |
[
[
2.5978646278381348,
0,
15.492775917053223
],
[
2.5978646278381348,
2.492006778717041,
17.16263771057129
],
[
0,
3.7380101680755615,
12.608776092529297
],
[
0,
1.2460033893585205,
16.327707290649414
],
[
2.5978646278381348,
0,
20.881568908691406
],
[
2.5978646278381348,
2.492006778717041,
22.551429748535156
],
[
0,
3.7380101680755615,
17.997568130493164
],
[
0,
1.2460033893585205,
21.71649742126465
],
[
2.5978646278381348,
4.984013557434082,
13.443706512451172
],
[
2.5978646278381348,
7.476020336151123,
15.113568305969238
],
[
0,
8.722023963928223,
10.559706687927246
],
[
0,
6.230016708374023,
14.278636932373047
],
[
2.5978646278381348,
4.984013557434082,
18.83249855041504
],
[
2.5978646278381348,
7.476020336151123,
20.50235939025879
],
[
0,
8.722023963928223,
15.948497772216797
],
[
0,
6.230016708374023,
19.667428970336914
],
[
7.793593406677246,
0,
15.492775917053223
],
[
7.793593406677246,
2.492006778717041,
17.16263771057129
],
[
5.1957292556762695,
3.7380101680755615,
12.608776092529297
],
[
5.1957292556762695,
1.2460033893585205,
16.327707290649414
],
[
7.793593406677246,
0,
20.881568908691406
],
[
7.793593406677246,
2.492006778717041,
22.551429748535156
],
[
5.1957292556762695,
3.7380101680755615,
17.997568130493164
],
[
5.1957292556762695,
1.2460033893585205,
21.71649742126465
],
[
7.793593406677246,
4.984013557434082,
13.443706512451172
],
[
7.793593406677246,
7.476020336151123,
15.113568305969238
],
[
5.1957292556762695,
8.722023963928223,
10.559706687927246
],
[
5.1957292556762695,
6.230016708374023,
14.278636932373047
],
[
7.793593406677246,
4.984013557434082,
18.83249855041504
],
[
7.793593406677246,
7.476020336151123,
20.50235939025879
],
[
5.1957292556762695,
8.722023963928223,
15.948497772216797
],
[
5.1957292556762695,
6.230016708374023,
19.667428970336914
],
[
1.7319097518920898,
2.492006778717041,
14.468241691589355
],
[
1.7319097518920898,
0,
18.187171936035156
],
[
4.329774379730225,
1.2460033893585205,
13.63331127166748
],
[
4.329774379730225,
3.7380101680755615,
15.30317211151123
],
[
1.7319097518920898,
2.492006778717041,
19.857032775878906
],
[
1.7319097518920898,
0,
23.575963973999023
],
[
4.329774379730225,
1.2460033893585205,
19.02210235595703
],
[
4.329774379730225,
3.7380101680755615,
20.69196319580078
],
[
1.7319097518920898,
7.476020336151123,
12.419172286987305
],
[
1.7319097518920898,
4.984013557434082,
16.138103485107422
],
[
4.329774379730225,
6.230016708374023,
11.584240913391113
],
[
4.329774379730225,
8.722023963928223,
13.25410270690918
],
[
1.7319097518920898,
7.476020336151123,
17.807964324951172
],
[
1.7319097518920898,
4.984013557434082,
21.526893615722656
],
[
4.329774379730225,
6.230016708374023,
16.973031997680664
],
[
4.329774379730225,
8.722023963928223,
18.642894744873047
],
[
6.927639007568359,
2.492006778717041,
14.468241691589355
],
[
6.927639007568359,
0,
18.187171936035156
],
[
9.525503158569336,
1.2460033893585205,
13.63331127166748
],
[
9.525503158569336,
3.7380101680755615,
15.30317211151123
],
[
6.927639007568359,
2.492006778717041,
19.857032775878906
],
[
6.927639007568359,
0,
23.575963973999023
],
[
9.525503158569336,
1.2460033893585205,
19.02210235595703
],
[
9.525503158569336,
3.7380101680755615,
20.69196319580078
],
[
6.927639007568359,
7.476020336151123,
12.419172286987305
],
[
6.927639007568359,
4.984013557434082,
16.138103485107422
],
[
9.525503158569336,
6.230016708374023,
11.584240913391113
],
[
9.525503158569336,
8.722023963928223,
13.25410270690918
],
[
6.927639007568359,
7.476020336151123,
17.807964324951172
],
[
6.927639007568359,
4.984013557434082,
21.526893615722656
],
[
9.525503158569336,
6.230016708374023,
16.973031997680664
],
[
9.525503158569336,
8.722023963928223,
18.642894744873047
],
[
4.400054454803467,
7.236582279205322,
21.102920532226562
],
[
4.497937202453613,
8.602843284606934,
21.077423095703125
],
[
3.626711845397949,
6.853902339935303,
22.167062759399414
],
[
5.65067720413208,
6.691369533538818,
21.227760314941406
]
] |
[
true,
true,
true
] |
Ag32Al32NO3
|
Ag32Al32NO3
|
A32B32C3D
|
[
"Ag",
"Al",
"N",
"O"
] |
[
0.47058823529411764,
0.47058823529411764,
0.014705882352941176,
0.04411764705882353
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
7,
8,
8,
8
] | 68
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_2609",
"ocp100k_2609",
"ocp_all_2609"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003124325818740841233123
|
10031243258187408412331234967814589511363619126540983126346343315192739108952126254401617266769782414979304431001514925758894624999220849610819984146298849
| 2025-04-16T20:41:36
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 5.8093
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2252824660754374957156515
|
2252824660754374957156515633960041012646770862309065050533635985302228197895636911857245932286108375218772732443513392689427532746582415050469181512709512
|
3610745992675729897272207577128951095470224247217551225970855087497857163490649561530686247776866315363901377135134117403758440695163720786127539738378884
|
[
[
14.797073364257812,
0,
0
],
[
7.398536682128906,
7.496810436248779,
0.1408481001853943
],
[
0,
0,
31.601316452026367
]
] |
[
[
17.26325225830078,
4.997873783111572,
18.30854606628418
],
[
2.4661788940429688,
0,
14.703390121459961
],
[
9.864715576171875,
2.498936891555786,
11.239082336425781
],
[
12.330894470214844,
2.498936891555786,
16.50596809387207
],
[
4.9323577880859375,
4.997873783111572,
13.04166030883789
],
[
4.9323577880859375,
0,
19.97027587890625
],
[
12.330894470214844,
4.997873783111572,
18.30854606628418
],
[
12.330894470214844,
0,
14.703390121459961
],
[
4.9323577880859375,
2.498936891555786,
11.239082336425781
],
[
2.4661788940429688,
2.498936891555786,
16.50596809387207
],
[
9.864715576171875,
4.997873783111572,
13.04166030883789
],
[
9.864715576171875,
0,
19.97027587890625
],
[
9.14402961730957,
6.8369011878967285,
18.392520904541016
],
[
9.14402961730957,
1.8390276432037354,
14.787364959716797
],
[
16.542566299438477,
4.3379645347595215,
11.323057174682617
],
[
14.797073364257812,
2.428586959838867,
19.2369384765625
],
[
7.398536682128906,
4.927523612976074,
15.772629737854004
],
[
14.797073364257812,
7.4264607429504395,
12.308321952819824
],
[
13.051580429077148,
5.657783031463623,
14.760262489318848
],
[
13.051580429077148,
0.6599091291427612,
11.155106544494629
],
[
5.653043746948242,
3.158845901489258,
18.224571228027344
],
[
7.398536682128906,
0.07034984230995178,
17.23930549621582
],
[
14.797073364257812,
2.569286823272705,
13.77499771118164
],
[
7.398536682128906,
5.068223476409912,
20.84446144104004
],
[
20.450117111206055,
6.8369011878967285,
18.392520904541016
],
[
5.653043746948242,
1.8390276432037354,
14.787364959716797
],
[
13.051580429077148,
4.3379645347595215,
11.323057174682617
],
[
16.542566299438477,
5.657783031463623,
14.760262489318848
],
[
1.745492696762085,
0.6599091291427612,
11.155106544494629
],
[
9.14402961730957,
3.158845901489258,
18.224571228027344
],
[
4.478386878967285,
0.26315581798553467,
16.972017288208008
],
[
11.876923561096191,
2.7620925903320312,
13.507708549499512
],
[
19.27545928955078,
5.2610297203063965,
20.577173233032227
],
[
14.797073364257812,
4.274716854095459,
16.677623748779297
],
[
7.398536682128906,
6.773653984069824,
13.213316917419434
],
[
7.398536682128906,
1.7757800817489624,
20.141931533813477
],
[
19.27545928955078,
4.734717845916748,
16.039918899536133
],
[
11.876923561096191,
7.233654499053955,
12.575611114501953
],
[
11.876923561096191,
2.235780954360962,
19.504226684570312
],
[
10.318686485290527,
0.26315581798553467,
16.972017288208008
],
[
2.920149803161621,
2.7620925903320312,
13.507708549499512
],
[
10.318686485290527,
5.2610297203063965,
20.577173233032227
],
[
14.797073364257812,
5.721030235290527,
19.939468383789062
],
[
14.797073364257812,
0.723156750202179,
16.334312438964844
],
[
7.398536682128906,
3.2220935821533203,
12.870003700256348
],
[
10.318686485290527,
4.734717845916748,
16.039918899536133
],
[
17.717222213745117,
7.233654499053955,
12.575611114501953
],
[
2.920149803161621,
2.235780954360962,
19.504226684570312
],
[
11.021120071411133,
0.5235482454299927,
21.543764114379883
],
[
11.542794227600098,
2.6364705562591553,
22.48933982849121
],
[
9.960339546203613,
3.6134605407714844,
21.282487869262695
],
[
9.046015739440918,
1.932045578956604,
20.877656936645508
],
[
10.20959186553955,
2.5338919162750244,
20.47669219970703
],
[
10.932992935180664,
1.8904178142547607,
21.515457153320312
]
] |
[
true,
true,
true
] |
N2O4Sc30Sn18
|
NO2Sc15Sn9
|
A15B9C2D
|
[
"N",
"O",
"Sc",
"Sn"
] |
[
0.037037037037037035,
0.07407407407407407,
0.5555555555555556,
0.3333333333333333
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
8,
8,
8,
8,
7,
7
] | 54
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_19753",
"ocp10k_44696",
"ocp100k_134696",
"ocp100k_109753",
"ocp_all_495024",
"ocp_all_470081"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003108629116538050234086
|
10031086291165380502340867738244342326150640751775152163328152305526853744868939120466628499432166981798474949898430569785834366717598318092183480340338404
| 2025-04-16T16:07:11
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.346483
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5114559638988919106464150
|
5114559638988919106464150268180283174699442164469327604220566151597178381765831441375796501143222142330127178162735747761974118247126428354660861249048819
|
228828000600918819379791745011202645604941073679117899672166911815764986205599835463597258727496409094679351475085055865400137963691146321299416382786744
|
[
[
13.220002174377441,
0,
0.6191408634185791
],
[
1.638564109802246,
9.059653282165527,
0.6305516958236694
],
[
0,
0,
31.527969360351562
]
] |
[
[
1.9878833293914795,
4.669750213623047,
15.655603408813477
],
[
5.0880632400512695,
3.5372936725616455,
19.672565460205078
],
[
1.891975998878479,
3.870358943939209,
18.384159088134766
],
[
5.401796817779541,
5.0028157234191895,
14.67676830291748
],
[
6.27432918548584,
2.9866349697113037,
16.785593032836914
],
[
3.17414927482605,
4.119091510772705,
12.768630027770996
],
[
6.2387166023254395,
5.5863800048828125,
17.54599380493164
],
[
3.1385366916656494,
6.718836307525635,
13.529030799865723
],
[
0.5705634951591492,
1.5424206256866455,
18.722183227539062
],
[
4.080384731292725,
2.674877405166626,
15.014791488647461
],
[
7.12477445602417,
5.615166664123535,
20.222993850708008
],
[
4.024594306945801,
6.747623443603516,
16.206031799316406
],
[
7.502745628356934,
7.095463275909424,
15.494222640991211
],
[
3.992924690246582,
5.963006973266602,
19.201614379882812
],
[
4.051036357879639,
1.7207955121994019,
17.96080780029297
],
[
0.9508561491966248,
2.8532521724700928,
13.94384479522705
],
[
6.501157283782959,
0.19884026050567627,
16.450359344482422
],
[
3.40097713470459,
1.3312969207763672,
12.43339729309082
],
[
6.392646789550781,
8.120224952697754,
18.767290115356445
],
[
1.653902530670166,
0.19302840530872345,
14.119776725769043
],
[
3.725989818572998,
8.590425491333008,
18.17477035522461
],
[
5.5972466468811035,
0.6632291078567505,
13.836827278137207
],
[
1.9716566801071167,
7.98205041885376,
20.01613998413086
],
[
3.8429136276245117,
0.05485420674085617,
15.67819595336914
],
[
8.597884178161621,
4.669750213623047,
15.965173721313477
],
[
11.698063850402832,
3.5372936725616455,
19.982135772705078
],
[
8.50197696685791,
3.870358943939209,
18.6937313079834
],
[
12.011797904968262,
5.0028157234191895,
14.98633861541748
],
[
12.884329795837402,
2.9866349697113037,
17.095163345336914
],
[
9.784150123596191,
4.119091510772705,
13.078200340270996
],
[
12.84871768951416,
5.5863800048828125,
17.85556411743164
],
[
9.74853801727295,
6.718836307525635,
13.838601112365723
],
[
7.1805644035339355,
1.5424206256866455,
19.031753540039062
],
[
10.690385818481445,
2.674877405166626,
15.324361801147461
],
[
13.73477554321289,
5.615166664123535,
20.532564163208008
],
[
10.634594917297363,
6.747623443603516,
16.515602111816406
],
[
14.112746238708496,
7.095463275909424,
15.803792953491211
],
[
10.602925300598145,
5.963006973266602,
19.511184692382812
],
[
10.66103744506836,
1.7207955121994019,
18.27037811279297
],
[
7.56085729598999,
2.8532521724700928,
14.25341510772705
],
[
13.11115837097168,
0.19884026050567627,
16.759929656982422
],
[
10.010977745056152,
1.3312969207763672,
12.74296760559082
],
[
13.002647399902344,
8.120224952697754,
19.076860427856445
],
[
8.263903617858887,
0.19302840530872345,
14.429347038269043
],
[
10.335990905761719,
8.590425491333008,
18.48434066772461
],
[
12.207247734069824,
0.6632291078567505,
14.146397590637207
],
[
8.581657409667969,
7.98205041885376,
20.32571029663086
],
[
10.452914237976074,
0.05485420674085617,
15.98776626586914
],
[
4.144594192504883,
4.270312786102295,
17.122251510620117
],
[
1.0444140434265137,
5.402769565582275,
13.105289459228516
],
[
1.853334665298462,
6.582865238189697,
17.713077545166016
],
[
5.363155841827393,
7.715322017669678,
14.00568675994873
],
[
5.426661968231201,
3.07930588722229,
12.649694442749023
],
[
1.9168407917022705,
1.9468493461608887,
16.357086181640625
],
[
10.754594802856445,
4.270312786102295,
17.431821823120117
],
[
7.654415130615234,
5.402769565582275,
13.414859771728516
],
[
8.463335990905762,
6.582865238189697,
18.022647857666016
],
[
11.973156929016113,
7.715322017669678,
14.31525707244873
],
[
12.036663055419922,
3.07930588722229,
12.95926570892334
],
[
8.52684211730957,
1.9468493461608887,
16.666656494140625
],
[
1.8705157041549683,
4.622190475463867,
21.675018310546875
],
[
1.56440007686615,
3.9993836879730225,
20.32268524169922
],
[
2.1105895042419434,
3.850923538208008,
22.376739501953125
],
[
1.0149555206298828,
5.164433479309082,
22.019821166992188
],
[
3.7265915870666504,
6.112970352172852,
21.463693618774414
],
[
0.9477263689041138,
3.255066394805908,
20.78160285949707
],
[
2.4224653244018555,
3.3645246028900146,
20.397369384765625
],
[
2.9732887744903564,
5.507925510406494,
21.549461364746094
]
] |
[
true,
true,
true
] |
C2H5Al48OTc12
|
Al48C2H5OTc12
|
A48B12C5D2E
|
[
"Al",
"C",
"H",
"O",
"Tc"
] |
[
0.7058823529411765,
0.029411764705882353,
0.07352941176470588,
0.014705882352941176,
0.17647058823529413
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
6,
6,
1,
1,
1,
1,
1,
8
] | 68
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_33751",
"ocp10k_58694",
"ocp100k_123751",
"ocp100k_148694",
"ocp_all_484079",
"ocp_all_509022"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003259992419715547971610
|
10032599924197155479716100654159921395201209386820308264393681042462829923043754005777623008236759881736326282472849405615246092848113678880282073567998869
| 2025-04-16T17:06:11
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -6.951243
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9709567818761866256710005
|
9709567818761866256710005019885555765114466430292732074795956672688545720961318438396024581588144923535650773847690714415664748622541712301822247793570523
|
9676138305461360765644230508677480867942328737514295145100985714534545808286270493130096665059539722092183361830880470982680445305456236442791696085808804
|
[
[
10.558610916137695,
0,
0
],
[
5.279305458068848,
9.144025802612305,
0
],
[
0,
0,
38.79481506347656
]
] |
[
[
2.639652729034424,
1.5240042209625244,
16.222383499145508
],
[
0,
0,
20.53291893005371
],
[
5.279305458068848,
3.048008441925049,
24.84345245361328
],
[
5.279305458068848,
3.048008441925049,
18.37765121459961
],
[
2.639652729034424,
1.5240042209625244,
22.688186645507812
],
[
0,
0,
14.067115783691406
],
[
5.279305458068848,
6.096016883850098,
16.222383499145508
],
[
2.639652729034424,
4.572012901306152,
20.53291893005371
],
[
7.9189581871032715,
7.620021343231201,
24.84345245361328
],
[
7.9189581871032715,
7.620021343231201,
18.37765121459961
],
[
5.279305458068848,
6.096016883850098,
22.688186645507812
],
[
2.639652729034424,
4.572012901306152,
14.067115783691406
],
[
7.91895866394043,
1.5240042209625244,
16.222383499145508
],
[
5.279305458068848,
0,
20.53291893005371
],
[
10.558610916137695,
3.048008441925049,
24.84345245361328
],
[
10.558610916137695,
3.048008441925049,
18.37765121459961
],
[
7.91895866394043,
1.5240042209625244,
22.688186645507812
],
[
5.279305458068848,
0,
14.067115783691406
],
[
10.558610916137695,
6.096016883850098,
16.222383499145508
],
[
7.9189581871032715,
4.572012901306152,
20.53291893005371
],
[
13.198264122009277,
7.620021343231201,
24.84345245361328
],
[
13.198264122009277,
7.620021343231201,
18.37765121459961
],
[
10.558610916137695,
6.096016883850098,
22.688186645507812
],
[
7.9189581871032715,
4.572012901306152,
14.067115783691406
],
[
5.279305458068848,
3.048008441925049,
21.610551834106445
],
[
2.639652729034424,
1.5240042209625244,
25.92108726501465
],
[
0,
0,
17.300016403198242
],
[
7.9189581871032715,
7.620021343231201,
21.610551834106445
],
[
5.279305458068848,
6.096016883850098,
25.92108726501465
],
[
2.639652729034424,
4.572012901306152,
17.300016403198242
],
[
10.558610916137695,
3.048008441925049,
21.610551834106445
],
[
7.91895866394043,
1.5240042209625244,
25.92108726501465
],
[
5.279305458068848,
0,
17.300016403198242
],
[
13.198264122009277,
7.620021343231201,
21.610551834106445
],
[
10.558610916137695,
6.096016883850098,
25.92108726501465
],
[
7.9189581871032715,
4.572012901306152,
17.300016403198242
],
[
0,
0,
23.765819549560547
],
[
5.279305458068848,
3.048008441925049,
15.144749641418457
],
[
2.639652729034424,
1.5240042209625244,
19.455284118652344
],
[
2.639652729034424,
4.572012901306152,
23.765819549560547
],
[
7.9189581871032715,
7.620021343231201,
15.144749641418457
],
[
5.279305458068848,
6.096016883850098,
19.455284118652344
],
[
5.279305458068848,
0,
23.765819549560547
],
[
10.558610916137695,
3.048008441925049,
15.144749641418457
],
[
7.91895866394043,
1.5240042209625244,
19.455284118652344
],
[
7.9189581871032715,
4.572012901306152,
23.765819549560547
],
[
13.198264122009277,
7.620021343231201,
15.144749641418457
],
[
10.558610916137695,
6.096016883850098,
19.455284118652344
],
[
7.744056701660156,
6.2573747634887695,
26.850318908691406
],
[
8.27376937866211,
5.310081958770752,
25.786157608032227
],
[
9.563064575195312,
7.475327968597412,
27.80943489074707
],
[
9.147256851196289,
3.844019651412964,
27.45941162109375
],
[
7.249291896820068,
5.6947855949401855,
27.6142578125
],
[
7.051587104797363,
6.941491603851318,
26.406055450439453
],
[
7.347211837768555,
4.7751336097717285,
25.77132225036621
],
[
8.824806213378906,
6.981012344360352,
27.420169830322266
],
[
8.792745590209961,
4.439032554626465,
26.78030776977539
]
] |
[
true,
true,
true
] |
C2H5Ca24Na12O2Rh12
|
C2Ca24H5Na12O2Rh12
|
A24B12C12D5E2F2
|
[
"C",
"Ca",
"H",
"Na",
"O",
"Rh"
] |
[
0.03508771929824561,
0.42105263157894735,
0.08771929824561403,
0.21052631578947367,
0.03508771929824561,
0.21052631578947367
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
6,
6,
1,
1,
1,
1,
1,
8,
8
] | 57
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_2998",
"ocp100k_2998",
"ocp_all_2998"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1003289615148872606863000
|
10032896151488726068630005730918035330201552168396542680171114262385207374695889395636302751731671212789539012046571168625862895762554956567158192331921889
| 2025-04-16T21:12:08
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.904839
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5624678810596276841191069
|
5624678810596276841191069010335447712927209408341727125433375250272258302349361336944787246045664944848231091523600145412202382656076841975584684072708580
|
5017957849647504970570901947565991133221918479651925142879068082452306425565843576575268840364458797137190180152248314529786353410349729860995696060613703
|
[
[
8.592514991760254,
0,
0
],
[
0,
9.25599479675293,
0
],
[
0,
0,
32.06370544433594
]
] |
[
[
3.7675673961639404,
5.309675693511963,
16.818986892700195
],
[
3.7675673961639404,
0.6816781163215637,
19.490962982177734
],
[
8.063824653625488,
2.22434401512146,
16.818986892700195
],
[
8.063824653625488,
6.852341175079346,
19.490962982177734
],
[
4.824947834014893,
2.22434401512146,
16.818986892700195
],
[
4.824947834014893,
6.852341175079346,
19.490962982177734
],
[
0.5286903381347656,
5.309675693511963,
16.818986892700195
],
[
0.5286903381347656,
0.6816781163215637,
19.490962982177734
],
[
3.7675673961639404,
5.309675693511963,
11.47503662109375
],
[
3.7675673961639404,
0.6816781163215637,
14.147011756896973
],
[
8.063824653625488,
2.22434401512146,
11.47503662109375
],
[
8.063824653625488,
6.852341175079346,
14.147011756896973
],
[
4.824947834014893,
2.22434401512146,
11.47503662109375
],
[
4.824947834014893,
6.852341175079346,
14.147011756896973
],
[
0.5286903381347656,
5.309675693511963,
11.47503662109375
],
[
0.5286903381347656,
0.6816781163215637,
14.147011756896973
],
[
0,
3.767009735107422,
19.490962982177734
],
[
0,
8.395007133483887,
16.818986892700195
],
[
4.296257495880127,
3.767009735107422,
19.490962982177734
],
[
4.296257495880127,
8.395007133483887,
16.818986892700195
],
[
6.4443864822387695,
4.558640480041504,
20.86210823059082
],
[
6.4443864822387695,
9.186637878417969,
18.19013214111328
],
[
2.1481287479400635,
0.7222740650177002,
16.818986892700195
],
[
2.1481287479400635,
5.350271701812744,
19.490962982177734
],
[
2.1481287479400635,
2.97537899017334,
20.86210823059082
],
[
2.1481287479400635,
7.603376388549805,
18.19013214111328
],
[
6.4443864822387695,
4.558640480041504,
18.11981773376465
],
[
6.4443864822387695,
9.186637878417969,
20.791793823242188
],
[
6.4443864822387695,
6.811745643615723,
16.818986892700195
],
[
6.4443864822387695,
2.1837480068206787,
19.490962982177734
],
[
2.1481287479400635,
2.97537899017334,
18.11981773376465
],
[
2.1481287479400635,
7.603376388549805,
20.791793823242188
],
[
0,
3.767009735107422,
14.147011756896973
],
[
0,
8.395007133483887,
11.47503662109375
],
[
4.296257495880127,
3.767009735107422,
14.147011756896973
],
[
4.296257495880127,
8.395007133483887,
11.47503662109375
],
[
6.4443864822387695,
4.558640480041504,
15.518157005310059
],
[
6.4443864822387695,
9.186637878417969,
12.84618091583252
],
[
2.1481287479400635,
0.7222740650177002,
11.47503662109375
],
[
2.1481287479400635,
5.350271701812744,
14.147011756896973
],
[
2.1481287479400635,
2.97537899017334,
15.518157005310059
],
[
2.1481287479400635,
7.603376388549805,
12.84618091583252
],
[
6.4443864822387695,
4.558640480041504,
12.775867462158203
],
[
6.4443864822387695,
9.186637878417969,
15.447842597961426
],
[
6.4443864822387695,
6.811745643615723,
11.47503662109375
],
[
6.4443864822387695,
2.1837480068206787,
14.147011756896973
],
[
2.1481287479400635,
2.97537899017334,
12.775867462158203
],
[
2.1481287479400635,
7.603376388549805,
15.447842597961426
],
[
2.1481287479400635,
5.37150239944458,
21.470849990844727
],
[
2.1481287479400635,
6.384081840515137,
21.8166561126709
],
[
1.2744709253311157,
4.870948791503906,
21.832881927490234
],
[
3.021786689758301,
4.870948791503906,
21.832881927490234
]
] |
[
true,
true,
true
] |
CH3Sc16Zn32
|
CH3Sc16Zn32
|
A32B16C3D
|
[
"C",
"H",
"Sc",
"Zn"
] |
[
0.019230769230769232,
0.057692307692307696,
0.3076923076923077,
0.6153846153846154
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
6,
1,
1,
1
] | 52
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_31185",
"ocp10k_56128",
"ocp100k_146128",
"ocp100k_121185",
"ocp_all_481513",
"ocp_all_506456"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001609619416430173947293
|
10016096194164301739472938458629097178454119899642118466628324215097613149259899563367400729948033346388186063430599803309023885402597576317171228441433015
| 2025-04-16T16:51:12
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.844671
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1876690120173788689672511
|
1876690120173788689672511959201097565226549599830809927154183579487314191505918694377406439780829435933551349854016150428289928780672687524670613831851684
|
7717155147667666651691865148132053730878021006037474120818414035114035361042094681800605813000374422479006607948652380061496748013546903722149110854967120
|
[
[
8.140613555908203,
0,
0
],
[
0,
11.512565612792969,
0
],
[
0,
0,
34.537696838378906
]
] |
[
[
0,
1.6095936298370361,
20.696002960205078
],
[
0,
4.487735271453857,
17.817861557006836
],
[
0,
1.6095936298370361,
14.939720153808594
],
[
0,
4.487735271453857,
12.061578750610352
],
[
0,
7.3658766746521,
20.696002960205078
],
[
0,
10.2440185546875,
17.817861557006836
],
[
0,
7.3658766746521,
14.939720153808594
],
[
0,
10.2440185546875,
12.061578750610352
],
[
4.070306777954102,
1.6095936298370361,
20.696002960205078
],
[
4.070306777954102,
4.487735271453857,
17.817861557006836
],
[
4.070306777954102,
1.6095936298370361,
14.939720153808594
],
[
4.070306777954102,
4.487735271453857,
12.061578750610352
],
[
4.070306777954102,
7.3658766746521,
20.696002960205078
],
[
4.070306777954102,
10.2440185546875,
17.817861557006836
],
[
4.070306777954102,
7.3658766746521,
14.939720153808594
],
[
4.070306777954102,
10.2440185546875,
12.061578750610352
],
[
2.035153388977051,
3.0486643314361572,
22.135074615478516
],
[
2.035153388977051,
0.17052286863327026,
19.25693130493164
],
[
2.035153388977051,
0.17052286863327026,
22.135074615478516
],
[
2.035153388977051,
3.0486643314361572,
19.25693130493164
],
[
0,
1.6095936298370361,
17.817861557006836
],
[
0,
4.487735271453857,
20.696002960205078
],
[
2.035153388977051,
3.0486643314361572,
16.3787899017334
],
[
2.035153388977051,
0.17052286863327026,
13.500649452209473
],
[
2.035153388977051,
0.17052286863327026,
16.3787899017334
],
[
2.035153388977051,
3.0486643314361572,
13.500649452209473
],
[
0,
1.6095936298370361,
12.061578750610352
],
[
0,
4.487735271453857,
14.939720153808594
],
[
2.035153388977051,
8.804947853088379,
22.135074615478516
],
[
2.035153388977051,
5.9268059730529785,
19.25693130493164
],
[
2.035153388977051,
5.9268059730529785,
22.135074615478516
],
[
2.035153388977051,
8.804947853088379,
19.25693130493164
],
[
0,
7.3658766746521,
17.817861557006836
],
[
0,
10.2440185546875,
20.696002960205078
],
[
2.035153388977051,
8.804947853088379,
16.3787899017334
],
[
2.035153388977051,
5.9268059730529785,
13.500649452209473
],
[
2.035153388977051,
5.9268059730529785,
16.3787899017334
],
[
2.035153388977051,
8.804947853088379,
13.500649452209473
],
[
0,
7.3658766746521,
12.061578750610352
],
[
0,
10.2440185546875,
14.939720153808594
],
[
6.105460166931152,
3.0486643314361572,
22.135074615478516
],
[
6.105460166931152,
0.17052286863327026,
19.25693130493164
],
[
6.105460166931152,
0.17052286863327026,
22.135074615478516
],
[
6.105460166931152,
3.0486643314361572,
19.25693130493164
],
[
4.070306777954102,
1.6095936298370361,
17.817861557006836
],
[
4.070306777954102,
4.487735271453857,
20.696002960205078
],
[
6.105460166931152,
3.0486643314361572,
16.3787899017334
],
[
6.105460166931152,
0.17052286863327026,
13.500649452209473
],
[
6.105460166931152,
0.17052286863327026,
16.3787899017334
],
[
6.105460166931152,
3.0486643314361572,
13.500649452209473
],
[
4.070306777954102,
1.6095936298370361,
12.061578750610352
],
[
4.070306777954102,
4.487735271453857,
14.939720153808594
],
[
6.105460166931152,
8.804947853088379,
22.135074615478516
],
[
6.105460166931152,
5.9268059730529785,
19.25693130493164
],
[
6.105460166931152,
5.9268059730529785,
22.135074615478516
],
[
6.105460166931152,
8.804947853088379,
19.25693130493164
],
[
4.070306777954102,
7.3658766746521,
17.817861557006836
],
[
4.070306777954102,
10.2440185546875,
20.696002960205078
],
[
6.105460166931152,
8.804947853088379,
16.3787899017334
],
[
6.105460166931152,
5.9268059730529785,
13.500649452209473
],
[
6.105460166931152,
5.9268059730529785,
16.3787899017334
],
[
6.105460166931152,
8.804947853088379,
13.500649452209473
],
[
4.070306777954102,
7.3658766746521,
12.061578750610352
],
[
4.070306777954102,
10.2440185546875,
14.939720153808594
],
[
4.238786220550537,
2.3584535121917725,
22.704317092895508
],
[
3.4478163719177246,
2.3584535121917725,
23.822917938232422
]
] |
[
true,
true,
true
] |
Cd16NOPt48
|
Cd16NOPt48
|
A48B16CD
|
[
"Cd",
"N",
"O",
"Pt"
] |
[
0.24242424242424243,
0.015151515151515152,
0.015151515151515152,
0.7272727272727273
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
7,
8
] | 66
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_16524",
"ocp10k_41467",
"ocp100k_131467",
"ocp100k_106524",
"ocp_all_491795",
"ocp_all_466852"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001880174684588038675070
|
10018801746845880386750702657329346849349876835974962447680537804341918883759779960155902610213242901375293161606561930894226163201936911367742963288140841
| 2025-04-16T21:57:13
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.975875
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7434054713087812103990396
|
7434054713087812103990396799786820933775020554213674458697379065274062535294701567788706952997378454627820113617075920604180960221138670202941552487112626
|
3324898255558309639454818593211766849214089999867850849077643508203263876762034998249663212771961131530105798794019441406235901766170239613666104889284298
|
[
[
11.078596115112305,
0,
-4.550529956817627
],
[
0,
24.516279220581055,
-13.480822563171387
],
[
0,
0,
36.404239654541016
]
] |
[
[
8.916913986206055,
9.033103942871094,
8.187302589416504
],
[
8.916913986206055,
21.291242599487305,
-0.8283736705780029
],
[
3.377615451812744,
9.354104995727539,
11.508052825927734
],
[
3.377615451812744,
21.612245559692383,
2.4923763275146484
],
[
2.1616828441619873,
3.2250356674194336,
13.740625381469727
],
[
2.1616828441619873,
15.483175277709961,
4.724949359893799
],
[
7.700981140136719,
2.90403413772583,
10.419876098632812
],
[
7.700981140136719,
15.1621732711792,
5.9547295570373535
],
[
7.556284427642822,
6.333101272583008,
10.424864768981934
],
[
7.556284427642822,
18.59123992919922,
1.4091880321502686
],
[
2.01698637008667,
12.054108619689941,
9.270490646362305
],
[
2.01698637008667,
24.31224822998047,
0.2548147141933441
],
[
3.5223119258880615,
5.9250383377075195,
11.503064155578613
],
[
3.5223119258880615,
18.183177947998047,
2.4873876571655273
],
[
9.061610221862793,
0.2040313333272934,
12.657437324523926
],
[
9.061610221862793,
12.462170600891113,
3.641761064529419
],
[
8.916913986206055,
9.033103942871094,
12.737833023071289
],
[
8.916913986206055,
21.291242599487305,
3.722156524658203
],
[
3.377615451812744,
9.354104995727539,
16.058582305908203
],
[
3.377615451812744,
21.612245559692383,
7.042906284332275
],
[
2.1616828441619873,
3.2250356674194336,
18.291156768798828
],
[
2.1616828441619873,
15.483175277709961,
9.275479316711426
],
[
7.700981140136719,
2.90403413772583,
14.970405578613281
],
[
7.700981140136719,
15.1621732711792,
10.50525951385498
],
[
7.556284427642822,
6.333101272583008,
14.975394248962402
],
[
7.556284427642822,
18.59123992919922,
5.959718227386475
],
[
2.01698637008667,
12.054108619689941,
13.82102108001709
],
[
2.01698637008667,
24.31224822998047,
4.805345058441162
],
[
3.5223119258880615,
5.9250383377075195,
16.0535945892334
],
[
3.5223119258880615,
18.183177947998047,
7.037917613983154
],
[
9.061610221862793,
0.2040313333272934,
17.20796775817871
],
[
9.061610221862793,
12.462170600891113,
8.192291259765625
],
[
9.679882049560547,
7.325482368469238,
6.554447650909424
],
[
9.679882049560547,
19.583621978759766,
2.089301347732544
],
[
4.1405839920043945,
11.061726570129395,
8.590377807617188
],
[
4.1405839920043945,
23.319866180419922,
-0.42529839277267456
],
[
1.3987140655517578,
4.932657241821289,
10.82295036315918
],
[
1.3987140655517578,
17.1907958984375,
6.357804298400879
],
[
6.93801212310791,
1.1964125633239746,
13.33755111694336
],
[
6.93801212310791,
13.454551696777344,
4.321874618530273
],
[
6.753698825836182,
8.072405815124512,
8.831097602844238
],
[
6.753698825836182,
20.33054542541504,
4.365951061248779
],
[
1.2144005298614502,
10.314803123474121,
10.8642578125
],
[
1.2144005298614502,
22.57294273376465,
1.8485811948776245
],
[
4.324897766113281,
4.185733318328857,
13.096831321716309
],
[
4.324897766113281,
16.443872451782227,
4.0811543464660645
],
[
9.864195823669434,
1.9433362483978271,
11.063671112060547
],
[
9.864195823669434,
14.201476097106934,
2.047994375228882
],
[
7.886408805847168,
10.792767524719238,
6.75657844543457
],
[
7.886408805847168,
23.050907135009766,
2.2914321422576904
],
[
2.3471107482910156,
7.5944414138793945,
12.938776969909668
],
[
2.3471107482910156,
19.852581024169922,
3.923100471496582
],
[
3.192187547683716,
1.4653716087341309,
15.171350479125977
],
[
3.192187547683716,
13.7235107421875,
6.155673503875732
],
[
8.731485366821289,
4.663698196411133,
8.989151954650879
],
[
8.731485366821289,
16.921836853027344,
4.52400541305542
],
[
9.679882049560547,
7.325482368469238,
11.10497760772705
],
[
9.679882049560547,
19.583621978759766,
6.63983154296875
],
[
4.1405839920043945,
11.061726570129395,
13.140908241271973
],
[
4.1405839920043945,
23.319866180419922,
4.125231742858887
],
[
1.3987140655517578,
4.932657241821289,
15.373480796813965
],
[
1.3987140655517578,
17.1907958984375,
10.908334732055664
],
[
6.93801212310791,
1.1964125633239746,
17.888080596923828
],
[
6.93801212310791,
13.454551696777344,
8.872405052185059
],
[
6.753698825836182,
8.072405815124512,
13.381628036499023
],
[
6.753698825836182,
20.33054542541504,
8.916481018066406
],
[
1.2144005298614502,
10.314803123474121,
15.414787292480469
],
[
1.2144005298614502,
22.57294273376465,
6.399111270904541
],
[
4.324897766113281,
4.185733318328857,
17.647361755371094
],
[
4.324897766113281,
16.443872451782227,
8.631684303283691
],
[
9.864195823669434,
1.9433362483978271,
15.614200592041016
],
[
9.864195823669434,
14.201476097106934,
6.598524570465088
],
[
7.886408805847168,
10.792767524719238,
11.307108879089355
],
[
7.886408805847168,
23.050907135009766,
6.8419623374938965
],
[
2.3471107482910156,
7.5944414138793945,
17.489307403564453
],
[
2.3471107482910156,
19.852581024169922,
8.473630905151367
],
[
3.192187547683716,
1.4653716087341309,
19.721879959106445
],
[
3.192187547683716,
13.7235107421875,
10.70620346069336
],
[
8.731485366821289,
4.663698196411133,
13.539681434631348
],
[
8.731485366821289,
16.921836853027344,
9.074535369873047
],
[
2.86938738822937,
10.841801643371582,
19.858901977539062
],
[
2.774179697036743,
9.460533142089844,
19.543575286865234
],
[
2.6823244094848633,
8.127899169921875,
19.239351272583008
],
[
2.7921040058135986,
7.462557792663574,
19.936609268188477
],
[
3.162745237350464,
12.386165618896484,
21.231204986572266
],
[
2.0473790168762207,
12.758121490478516,
19.938642501831055
],
[
3.765454053878784,
12.711587905883789,
19.623735427856445
],
[
2.967947244644165,
12.271707534790039,
20.185331344604492
]
] |
[
true,
true,
true
] |
CH4As32N2OSe48
|
As32CH4N2OSe48
|
A48B32C4D2EF
|
[
"As",
"C",
"H",
"N",
"O",
"Se"
] |
[
0.36363636363636365,
0.011363636363636364,
0.045454545454545456,
0.022727272727272728,
0.011363636363636364,
0.5454545454545454
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
7,
7,
8,
1,
1,
1,
1,
6
] | 88
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_22090",
"ocp10k_47033",
"ocp100k_137033",
"ocp100k_112090",
"ocp_all_497361",
"ocp_all_472418"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001866386134993084768444
|
10018663861349930847684446791167119019044548882242050446605083058481038550125609418732353295926185951300477166489899467532696145348976952918679055237613271
| 2025-04-16T21:56:50
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 0.854688
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1161304612928641366376311
|
11613046129286413663763114448808998985331508059522150768422305578937485479563599594913211189262673522056558283714480767289895687911627948177272426901528520
|
10475600712554495950267828309012099539799912904199252252022792350882509401052831463613806451970962815351585069871684318812022380458567582407782765009007740
|
[
[
8.989792823791504,
0,
-5.1902594566345215
],
[
0,
8.524374008178711,
0
],
[
0,
0,
33.73668670654297
]
] |
[
[
1.4982988834381104,
1.0655467510223389,
12.975648880004883
],
[
0.7491493821144104,
3.1966402530670166,
11.678084373474121
],
[
1.4982988834381104,
1.0655467510223389,
15.570778846740723
],
[
0.7491493821144104,
3.1966402530670166,
14.273213386535645
],
[
1.4982988834381104,
1.0655467510223389,
18.165908813476562
],
[
0.7491493821144104,
3.1966402530670166,
16.868343353271484
],
[
1.4982988834381104,
1.0655467510223389,
20.761037826538086
],
[
0.7491493821144104,
3.1966402530670166,
19.463472366333008
],
[
1.4982988834381104,
5.327733516693115,
12.975648880004883
],
[
0.7491493821144104,
7.458827018737793,
11.678084373474121
],
[
1.4982988834381104,
5.327733516693115,
15.570778846740723
],
[
0.7491493821144104,
7.458827018737793,
14.273213386535645
],
[
1.4982988834381104,
5.327733516693115,
18.165908813476562
],
[
0.7491493821144104,
7.458827018737793,
16.868343353271484
],
[
1.4982988834381104,
5.327733516693115,
20.761037826538086
],
[
0.7491493821144104,
7.458827018737793,
19.463472366333008
],
[
3.7457470893859863,
1.0655467510223389,
11.678083419799805
],
[
2.9965977668762207,
3.1966402530670166,
10.380518913269043
],
[
3.7457470893859863,
1.0655467510223389,
14.273213386535645
],
[
2.9965977668762207,
3.1966402530670166,
12.975648880004883
],
[
3.7457470893859863,
1.0655467510223389,
16.868343353271484
],
[
2.9965977668762207,
3.1966402530670166,
15.570778846740723
],
[
3.7457470893859863,
1.0655467510223389,
19.463472366333008
],
[
2.9965977668762207,
3.1966402530670166,
18.165908813476562
],
[
3.7457470893859863,
5.327733516693115,
11.678083419799805
],
[
2.9965977668762207,
7.458827018737793,
10.380518913269043
],
[
3.7457470893859863,
5.327733516693115,
14.273213386535645
],
[
2.9965977668762207,
7.458827018737793,
12.975648880004883
],
[
3.7457470893859863,
5.327733516693115,
16.868343353271484
],
[
2.9965977668762207,
7.458827018737793,
15.570778846740723
],
[
3.7457470893859863,
5.327733516693115,
19.463472366333008
],
[
2.9965977668762207,
7.458827018737793,
18.165908813476562
],
[
5.993195533752441,
1.0655467510223389,
10.380518913269043
],
[
5.244046211242676,
3.1966402530670166,
9.082954406738281
],
[
5.993195533752441,
1.0655467510223389,
12.975648880004883
],
[
5.244046211242676,
3.1966402530670166,
11.678084373474121
],
[
5.993195533752441,
1.0655467510223389,
15.570777893066406
],
[
5.244046211242676,
3.1966402530670166,
14.273213386535645
],
[
5.993195533752441,
1.0655467510223389,
18.165908813476562
],
[
5.244046211242676,
3.1966402530670166,
16.868343353271484
],
[
5.993195533752441,
5.327733516693115,
10.380518913269043
],
[
5.244046211242676,
7.458827018737793,
9.082954406738281
],
[
5.993195533752441,
5.327733516693115,
12.975648880004883
],
[
5.244046211242676,
7.458827018737793,
11.678084373474121
],
[
5.993195533752441,
5.327733516693115,
15.570777893066406
],
[
5.244046211242676,
7.458827018737793,
14.273213386535645
],
[
5.993195533752441,
5.327733516693115,
18.165908813476562
],
[
5.244046211242676,
7.458827018737793,
16.868343353271484
],
[
8.240643501281738,
1.0655467510223389,
9.082954406738281
],
[
7.491494178771973,
3.1966402530670166,
7.785389423370361
],
[
8.240643501281738,
1.0655467510223389,
11.678084373474121
],
[
7.491494178771973,
3.1966402530670166,
10.380518913269043
],
[
8.240643501281738,
1.0655467510223389,
14.273213386535645
],
[
7.491494178771973,
3.1966402530670166,
12.975648880004883
],
[
8.240643501281738,
1.0655467510223389,
16.868343353271484
],
[
7.491494178771973,
3.1966402530670166,
15.570778846740723
],
[
8.240643501281738,
5.327733516693115,
9.082954406738281
],
[
7.491494178771973,
7.458827018737793,
7.785389423370361
],
[
8.240643501281738,
5.327733516693115,
11.678084373474121
],
[
7.491494178771973,
7.458827018737793,
10.380518913269043
],
[
8.240643501281738,
5.327733516693115,
14.273213386535645
],
[
7.491494178771973,
7.458827018737793,
12.975648880004883
],
[
8.240643501281738,
5.327733516693115,
16.868343353271484
],
[
7.491494178771973,
7.458827018737793,
15.570778846740723
],
[
6.255478858947754,
3.36668062210083,
18.620197296142578
],
[
6.672685623168945,
2.7800333499908447,
19.342819213867188
]
] |
[
true,
true,
true
] |
HCu64N
|
Cu64HN
|
A64BC
|
[
"Cu",
"H",
"N"
] |
[
0.9696969696969697,
0.015151515151515152,
0.015151515151515152
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
7,
1
] | 66
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_3644",
"ocp100k_3644",
"ocp_all_3644"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001997919244918897605031
|
10019979192449188976050313951747730334475644953750534947458177961110223906017487009350008617680242171894171007512730113834531959856867589022316824893349307
| 2025-04-16T18:43:44
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.502589
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6294770865583102858003023
|
6294770865583102858003023157243973820924438961691716729097436915702094913804405929803571781931594343157123436723356736524831203370318183258027620545568008
|
10176669891831664446932387681347727914658172492941478535711957618281557210929035252986708449683840667328559768626428573643510492471448171498963251869575344
|
[
[
12.19871711730957,
0,
0
],
[
0,
19.13802146911621,
4.704627990722656
],
[
0,
0,
32.932395935058594
]
] |
[
[
1.4295008182525635,
8.642728805541992,
17.054277420043945
],
[
1.4295008182525635,
18.21173858642578,
17.054277420043945
],
[
1.4295008182525635,
0.9262821674346924,
14.7019624710083
],
[
1.4295008182525635,
10.495292663574219,
14.7019624710083
],
[
4.669857501983643,
0.9262821674346924,
14.7019624710083
],
[
4.669857501983643,
10.495292663574219,
14.7019624710083
],
[
4.669857501983643,
8.642728805541992,
17.054277420043945
],
[
4.669857501983643,
18.21173858642578,
17.054277420043945
],
[
4.479179859161377,
3.8582231998443604,
17.054277420043945
],
[
4.479179859161377,
13.427233695983887,
17.054277420043945
],
[
4.479179859161377,
5.710787773132324,
14.7019624710083
],
[
4.479179859161377,
15.27979850769043,
19.406591415405273
],
[
1.620178461074829,
5.710787773132324,
14.7019624710083
],
[
1.620178461074829,
15.27979850769043,
19.406591415405273
],
[
1.620178461074829,
3.8582231998443604,
17.054277420043945
],
[
1.620178461074829,
13.427233695983887,
17.054277420043945
],
[
1.4295008182525635,
8.642728805541992,
21.7589054107666
],
[
1.4295008182525635,
18.21173858642578,
21.7589054107666
],
[
1.4295008182525635,
0.9262821674346924,
19.406591415405273
],
[
1.4295008182525635,
10.495292663574219,
19.406591415405273
],
[
4.669857501983643,
0.9262821674346924,
19.406591415405273
],
[
4.669857501983643,
10.495292663574219,
19.406591415405273
],
[
4.669857501983643,
8.642728805541992,
21.7589054107666
],
[
4.669857501983643,
18.21173858642578,
21.7589054107666
],
[
4.479179859161377,
3.8582231998443604,
21.7589054107666
],
[
4.479179859161377,
13.427233695983887,
21.7589054107666
],
[
4.479179859161377,
5.710787773132324,
19.406591415405273
],
[
4.479179859161377,
15.27979850769043,
24.11121940612793
],
[
1.620178461074829,
5.710787773132324,
19.406591415405273
],
[
1.620178461074829,
15.27979850769043,
24.11121940612793
],
[
1.620178461074829,
3.8582231998443604,
21.7589054107666
],
[
1.620178461074829,
13.427233695983887,
21.7589054107666
],
[
7.5288591384887695,
8.642728805541992,
17.054277420043945
],
[
7.5288591384887695,
18.21173858642578,
17.054277420043945
],
[
7.5288591384887695,
0.9262821674346924,
14.7019624710083
],
[
7.5288591384887695,
10.495292663574219,
14.7019624710083
],
[
10.76921558380127,
0.9262821674346924,
14.7019624710083
],
[
10.76921558380127,
10.495292663574219,
14.7019624710083
],
[
10.76921558380127,
8.642728805541992,
17.054277420043945
],
[
10.76921558380127,
18.21173858642578,
17.054277420043945
],
[
10.578537940979004,
3.8582231998443604,
17.054277420043945
],
[
10.578537940979004,
13.427233695983887,
17.054277420043945
],
[
10.578537940979004,
5.710787773132324,
14.7019624710083
],
[
10.578537940979004,
15.27979850769043,
19.406591415405273
],
[
7.719536781311035,
5.710787773132324,
14.7019624710083
],
[
7.719536781311035,
15.27979850769043,
19.406591415405273
],
[
7.719536781311035,
3.8582231998443604,
17.054277420043945
],
[
7.719536781311035,
13.427233695983887,
17.054277420043945
],
[
7.5288591384887695,
8.642728805541992,
21.7589054107666
],
[
7.5288591384887695,
18.21173858642578,
21.7589054107666
],
[
7.5288591384887695,
0.9262821674346924,
19.406591415405273
],
[
7.5288591384887695,
10.495292663574219,
19.406591415405273
],
[
10.76921558380127,
0.9262821674346924,
19.406591415405273
],
[
10.76921558380127,
10.495292663574219,
19.406591415405273
],
[
10.76921558380127,
8.642728805541992,
21.7589054107666
],
[
10.76921558380127,
18.21173858642578,
21.7589054107666
],
[
10.578537940979004,
3.8582231998443604,
21.7589054107666
],
[
10.578537940979004,
13.427233695983887,
21.7589054107666
],
[
10.578537940979004,
5.710787773132324,
19.406591415405273
],
[
10.578537940979004,
15.27979850769043,
24.11121940612793
],
[
7.719536781311035,
5.710787773132324,
19.406591415405273
],
[
7.719536781311035,
15.27979850769043,
24.11121940612793
],
[
7.719536781311035,
3.8582231998443604,
21.7589054107666
],
[
7.719536781311035,
13.427233695983887,
21.7589054107666
],
[
3.0496792793273926,
1.3140349388122559,
12.349648475646973
],
[
3.0496792793273926,
10.88304615020752,
17.054277420043945
],
[
3.0496792793273926,
8.254976272583008,
14.7019624710083
],
[
3.0496792793273926,
17.823986053466797,
19.406591415405273
],
[
0,
6.098540306091309,
17.054277420043945
],
[
0,
15.667551040649414,
17.054277420043945
],
[
0,
3.470470428466797,
14.7019624710083
],
[
0,
13.039481163024902,
19.406591415405273
],
[
3.0496792793273926,
1.3140349388122559,
17.054277420043945
],
[
3.0496792793273926,
10.88304615020752,
21.7589054107666
],
[
3.0496792793273926,
8.254976272583008,
19.406591415405273
],
[
3.0496792793273926,
17.823986053466797,
24.11121940612793
],
[
0,
6.098540306091309,
21.7589054107666
],
[
0,
15.667551040649414,
21.7589054107666
],
[
0,
3.470470428466797,
19.406591415405273
],
[
0,
13.039481163024902,
24.11121940612793
],
[
9.14903736114502,
1.3140349388122559,
12.349648475646973
],
[
9.14903736114502,
10.88304615020752,
17.054277420043945
],
[
9.14903736114502,
8.254976272583008,
14.7019624710083
],
[
9.14903736114502,
17.823986053466797,
19.406591415405273
],
[
6.099358558654785,
6.098540306091309,
17.054277420043945
],
[
6.099358558654785,
15.667551040649414,
17.054277420043945
],
[
6.099358558654785,
3.470470428466797,
14.7019624710083
],
[
6.099358558654785,
13.039481163024902,
19.406591415405273
],
[
9.14903736114502,
1.3140349388122559,
17.054277420043945
],
[
9.14903736114502,
10.88304615020752,
21.7589054107666
],
[
9.14903736114502,
8.254976272583008,
19.406591415405273
],
[
9.14903736114502,
17.823986053466797,
24.11121940612793
],
[
6.099358558654785,
6.098540306091309,
21.7589054107666
],
[
6.099358558654785,
15.667551040649414,
21.7589054107666
],
[
6.099358558654785,
3.470470428466797,
19.406591415405273
],
[
6.099358558654785,
13.039481163024902,
24.11121940612793
],
[
3.0496792793273926,
6.363434314727783,
17.054277420043945
],
[
3.0496792793273926,
15.932445526123047,
17.054277420043945
],
[
3.0496792793273926,
3.2055764198303223,
14.701963424682617
],
[
3.0496792793273926,
12.774587631225586,
19.406591415405273
],
[
0,
1.578928828239441,
12.349648475646973
],
[
0,
11.147939682006836,
17.054277420043945
],
[
0,
7.990081787109375,
14.7019624710083
],
[
0,
17.559093475341797,
19.406591415405273
],
[
3.0496792793273926,
6.363434314727783,
21.7589054107666
],
[
3.0496792793273926,
15.932445526123047,
21.7589054107666
],
[
3.0496792793273926,
3.2055764198303223,
19.406591415405273
],
[
3.0496792793273926,
12.774587631225586,
24.11121940612793
],
[
0,
1.578928828239441,
17.054277420043945
],
[
0,
11.147939682006836,
21.7589054107666
],
[
0,
7.990081787109375,
19.406591415405273
],
[
0,
17.559093475341797,
24.11121940612793
],
[
9.14903736114502,
6.363434314727783,
17.054277420043945
],
[
9.14903736114502,
15.932445526123047,
17.054277420043945
],
[
9.14903736114502,
3.2055764198303223,
14.701963424682617
],
[
9.14903736114502,
12.774587631225586,
19.406591415405273
],
[
6.099358558654785,
1.578928828239441,
12.349648475646973
],
[
6.099358558654785,
11.147939682006836,
17.054277420043945
],
[
6.099358558654785,
7.990081787109375,
14.7019624710083
],
[
6.099358558654785,
17.559093475341797,
19.406591415405273
],
[
9.14903736114502,
6.363434314727783,
21.7589054107666
],
[
9.14903736114502,
15.932445526123047,
21.7589054107666
],
[
9.14903736114502,
3.2055764198303223,
19.406591415405273
],
[
9.14903736114502,
12.774587631225586,
24.11121940612793
],
[
6.099358558654785,
1.578928828239441,
17.054277420043945
],
[
6.099358558654785,
11.147939682006836,
21.7589054107666
],
[
6.099358558654785,
7.990081787109375,
19.406591415405273
],
[
6.099358558654785,
17.559093475341797,
24.11121940612793
],
[
0,
11.93543529510498,
26.1289119720459
]
] |
[
true,
true,
true
] |
Al32Nb32OTi64
|
Al32Nb32OTi64
|
A64B32C32D
|
[
"Al",
"Nb",
"O",
"Ti"
] |
[
0.24806201550387597,
0.24806201550387597,
0.007751937984496124,
0.49612403100775193
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
8
] | 129
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_18541",
"ocp10k_43484",
"ocp100k_133484",
"ocp100k_108541",
"ocp_all_493812",
"ocp_all_468869"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001962702349739296746467
|
1001962702349739296746467405351439183652751718438008180564443563198127096533526454587908373042152638289408006239173775743715698233141021562175438653697548
| 2025-04-16T20:09:21
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.116353
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5925291884830282035408361
|
5925291884830282035408361743103581750484409281196493384883298925070340160225014997836130549480874960377672077269551906578347054649486770377957326432880151
|
5562678427421831875707979230857724112997728952723279044240989750823793771575566200240953991833021420999166579456331495244768634068862298093061778581193450
|
[
[
12.861577987670898,
0,
0
],
[
3.2153944969177246,
9.282044410705566,
2.6253585815429688
],
[
0,
0,
31.504302978515625
]
] |
[
[
4.823091983795166,
3.503636360168457,
17.07315444946289
],
[
4.823091983795166,
7.216454029083252,
19.69851303100586
],
[
8.03848648071289,
9.072863578796387,
17.07315444946289
],
[
1.6076972484588623,
1.6472275257110596,
19.69851303100586
],
[
8.03848648071289,
5.360045433044434,
14.447794914245605
],
[
7.053481101989746,
5.209714889526367,
17.07315444946289
],
[
7.053481101989746,
8.92253303527832,
19.69851303100586
],
[
0.6226922273635864,
1.4968973398208618,
14.447794914245605
],
[
3.8380868434906006,
3.353306293487549,
19.69851303100586
],
[
3.8380868434906006,
7.066123962402344,
14.447794914245605
],
[
0.9850049018859863,
2.4251017570495605,
17.07315444946289
],
[
7.4157938957214355,
6.1379194259643555,
19.69851303100586
],
[
4.200399398803711,
7.994328498840332,
17.07315444946289
],
[
4.200399398803711,
0.5686928629875183,
19.69851303100586
],
[
4.200399398803711,
4.281510829925537,
14.447794914245605
],
[
6.430788993835449,
3.712817907333374,
12.839288711547852
],
[
6.430788993835449,
7.425635814666748,
15.46464729309082
],
[
0,
0,
18.09000587463379
],
[
3.2153944969177246,
1.856408953666687,
15.46464729309082
],
[
3.2153944969177246,
5.5692267417907715,
18.09000587463379
],
[
11.253880500793457,
3.503636360168457,
17.07315444946289
],
[
11.253880500793457,
7.216454029083252,
19.69851303100586
],
[
14.46927547454834,
9.072863578796387,
17.07315444946289
],
[
8.03848648071289,
1.6472275257110596,
19.69851303100586
],
[
14.46927547454834,
5.360045433044434,
14.447794914245605
],
[
13.484270095825195,
5.209714889526367,
17.07315444946289
],
[
13.484270095825195,
8.92253303527832,
19.69851303100586
],
[
7.053481101989746,
1.4968973398208618,
14.447794914245605
],
[
10.268876075744629,
3.353306293487549,
19.69851303100586
],
[
10.268876075744629,
7.066123962402344,
14.447794914245605
],
[
7.4157938957214355,
2.4251017570495605,
17.07315444946289
],
[
13.846583366394043,
6.1379194259643555,
19.69851303100586
],
[
10.63118839263916,
7.994328498840332,
17.07315444946289
],
[
10.63118839263916,
0.5686928629875183,
19.69851303100586
],
[
10.63118839263916,
4.281510829925537,
14.447794914245605
],
[
12.861577987670898,
3.712817907333374,
12.839288711547852
],
[
12.861577987670898,
7.425635814666748,
15.46464729309082
],
[
6.430788993835449,
0,
18.09000587463379
],
[
9.646183967590332,
1.856408953666687,
15.46464729309082
],
[
9.646183967590332,
5.5692267417907715,
18.09000587463379
],
[
1.6076972484588623,
3.8947722911834717,
18.903884887695312
],
[
8.03848648071289,
7.607590198516846,
21.52924346923828
],
[
1.6076972484588623,
0.18195442855358124,
16.278526306152344
],
[
4.823091983795166,
2.038363218307495,
13.653168678283691
],
[
4.823091983795166,
5.751181125640869,
16.278526306152344
],
[
5.784517765045166,
2.2295339107513428,
18.903884887695312
],
[
5.784517765045166,
5.942351818084717,
13.653167724609375
],
[
8.99991226196289,
7.798760414123535,
18.903884887695312
],
[
2.5691230297088623,
0.37312501668930054,
13.653167724609375
],
[
2.5691230297088623,
4.08594274520874,
16.278526306152344
],
[
5.469363212585449,
5.0141472816467285,
18.903884887695312
],
[
5.469363212585449,
8.726964950561523,
21.52924346923828
],
[
5.469363212585449,
1.301329493522644,
16.278526306152344
],
[
2.2539687156677246,
3.157738447189331,
13.653167724609375
],
[
8.684758186340332,
6.870556354522705,
16.278526306152344
],
[
6.430788993835449,
3.712817907333374,
15.223170280456543
],
[
6.430788993835449,
7.425635814666748,
17.848527908325195
],
[
0,
0,
12.597811698913574
],
[
3.2153944969177246,
1.856408953666687,
17.848527908325195
],
[
3.2153944969177246,
5.5692267417907715,
20.473886489868164
],
[
8.03848648071289,
3.8947722911834717,
18.903884887695312
],
[
14.46927547454834,
7.607590198516846,
21.52924346923828
],
[
8.03848648071289,
0.18195442855358124,
16.278526306152344
],
[
11.253880500793457,
2.038363218307495,
13.653168678283691
],
[
11.253880500793457,
5.751181125640869,
16.278526306152344
],
[
12.215306282043457,
2.2295339107513428,
18.903884887695312
],
[
12.215306282043457,
5.942351818084717,
13.653167724609375
],
[
15.43070125579834,
7.798760414123535,
18.903884887695312
],
[
8.99991226196289,
0.37312501668930054,
13.653167724609375
],
[
8.99991226196289,
4.08594274520874,
16.278526306152344
],
[
11.900152206420898,
5.0141472816467285,
18.903884887695312
],
[
11.900152206420898,
8.726964950561523,
21.52924346923828
],
[
11.900152206420898,
1.301329493522644,
16.278526306152344
],
[
8.684758186340332,
3.157738447189331,
13.653167724609375
],
[
15.115547180175781,
6.870556354522705,
16.278526306152344
],
[
12.861577987670898,
3.712817907333374,
15.223170280456543
],
[
12.861577987670898,
7.425635814666748,
17.848527908325195
],
[
6.430788993835449,
0,
12.597811698913574
],
[
9.646183967590332,
1.856408953666687,
17.848527908325195
],
[
9.646183967590332,
5.5692267417907715,
20.473886489868164
],
[
5.578410625457764,
3.6163480281829834,
20.330162048339844
]
] |
[
true,
true,
true
] |
CNi40Si40
|
CNi40Si40
|
A40B40C
|
[
"C",
"Ni",
"Si"
] |
[
0.012345679012345678,
0.49382716049382713,
0.49382716049382713
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
6
] | 81
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_25662",
"ocp10k_50605",
"ocp100k_140605",
"ocp100k_115662",
"ocp_all_500933",
"ocp_all_475990"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001957698211863272357724
|
10019576982118632723577249264628199137893789884730074870813470081766540103556957666648190298226800132498651621371854482254616097971863768011804936186038142
| 2025-04-17T18:26:41
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.134545
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9793254026969335449261156
|
9793254026969335449261156612277029723063391175128423664981255365485684650887825927678639064654994145602236672731362437640864935203488526607192803344710530
|
274829929316896587701171093231827702519372555403306340907976274246345230835206471133356821037621913660594766901603047491093063085875331871871731976814681
|
[
[
9.641261100769043,
0,
4.082614898681641
],
[
1.479468584060669,
9.245306015014648,
3.218886375427246
],
[
0,
0,
40.27627182006836
]
] |
[
[
0.7168777585029602,
0.25356870889663696,
13.991265296936035
],
[
4.423787593841553,
3.3353376388549805,
18.662670135498047
],
[
3.3100669384002686,
6.4171061515808105,
21.292766571044922
],
[
2.749688148498535,
7.967726707458496,
19.238561630249023
],
[
4.9771294593811035,
1.8041892051696777,
20.691078186035156
],
[
3.8634088039398193,
4.885957717895508,
16.608463287353516
],
[
3.1119635105133057,
0.25356870889663696,
15.00546932220459
],
[
1.9982428550720215,
3.3353376388549805,
17.63556671142578
],
[
5.705152988433838,
6.4171061515808105,
22.306970596313477
],
[
5.583221435546875,
8.991737365722656,
22.59491729736328
],
[
2.990032196044922,
2.828200101852417,
22.006126403808594
],
[
1.8763115406036377,
5.909968852996826,
17.923511505126953
],
[
3.5504112243652344,
1.277579665184021,
17.34762191772461
],
[
2.436690330505371,
4.359348297119141,
19.977718353271484
],
[
1.322969675064087,
7.441117286682129,
22.60781478881836
],
[
3.1881356239318848,
8.991737365722656,
21.580711364746094
],
[
0.5949463844299316,
2.828200101852417,
20.99192237854004
],
[
4.301856517791748,
5.909968852996826,
18.95061492919922
],
[
0.7168777585029602,
0.25356870889663696,
20.703977584838867
],
[
4.423787593841553,
3.3353376388549805,
25.375381469726562
],
[
3.3100669384002686,
6.4171061515808105,
28.005477905273438
],
[
2.749688148498535,
7.967726707458496,
25.95127296447754
],
[
4.9771294593811035,
1.8041892051696777,
27.403789520263672
],
[
3.8634088039398193,
4.885957717895508,
23.32117462158203
],
[
3.1119635105133057,
0.25356870889663696,
21.718181610107422
],
[
1.9982428550720215,
3.3353376388549805,
24.348278045654297
],
[
5.705152988433838,
6.4171061515808105,
29.019681930541992
],
[
5.583221435546875,
8.991737365722656,
29.307628631591797
],
[
2.990032196044922,
2.828200101852417,
28.718839645385742
],
[
1.8763115406036377,
5.909968852996826,
24.6362247467041
],
[
3.5504112243652344,
1.277579665184021,
24.060333251953125
],
[
2.436690330505371,
4.359348297119141,
26.6904296875
],
[
1.322969675064087,
7.441117286682129,
29.320526123046875
],
[
3.1881356239318848,
8.991737365722656,
28.29342269897461
],
[
0.5949463844299316,
2.828200101852417,
27.704633712768555
],
[
4.301856517791748,
5.909968852996826,
25.663326263427734
],
[
5.537508487701416,
0.25356870889663696,
16.03257179260254
],
[
9.244418144226074,
3.3353376388549805,
20.703977584838867
],
[
8.130697250366211,
6.4171061515808105,
23.334074020385742
],
[
7.570318698883057,
7.967726707458496,
21.279869079589844
],
[
9.797760009765625,
1.8041892051696777,
22.732385635375977
],
[
8.684039115905762,
4.885957717895508,
18.649770736694336
],
[
7.932594299316406,
0.25356870889663696,
17.046777725219727
],
[
6.818873405456543,
3.3353376388549805,
19.6768741607666
],
[
10.52578353881836,
6.4171061515808105,
24.348278045654297
],
[
10.403852462768555,
8.991737365722656,
24.6362247467041
],
[
7.810662746429443,
2.828200101852417,
24.047433853149414
],
[
6.696942329406738,
5.909968852996826,
19.964818954467773
],
[
8.371042251586914,
1.277579665184021,
19.388927459716797
],
[
7.257320880889893,
4.359348297119141,
22.019025802612305
],
[
6.1436004638671875,
7.441117286682129,
24.64912223815918
],
[
8.008766174316406,
8.991737365722656,
23.622018814086914
],
[
5.415576934814453,
2.828200101852417,
23.03322982788086
],
[
9.12248706817627,
5.909968852996826,
20.99192237854004
],
[
5.537508487701416,
0.25356870889663696,
22.745285034179688
],
[
9.244418144226074,
3.3353376388549805,
27.416688919067383
],
[
8.130697250366211,
6.4171061515808105,
30.046785354614258
],
[
7.570318698883057,
7.967726707458496,
27.99258041381836
],
[
9.797760009765625,
1.8041892051696777,
29.445096969604492
],
[
8.684039115905762,
4.885957717895508,
25.36248207092285
],
[
7.932594299316406,
0.25356870889663696,
23.759489059448242
],
[
6.818873405456543,
3.3353376388549805,
26.389585494995117
],
[
10.52578353881836,
6.4171061515808105,
31.060989379882812
],
[
10.403852462768555,
8.991737365722656,
31.348936080932617
],
[
7.810662746429443,
2.828200101852417,
30.760147094726562
],
[
6.696942329406738,
5.909968852996826,
26.677532196044922
],
[
8.371042251586914,
1.277579665184021,
26.101640701293945
],
[
7.257320880889893,
4.359348297119141,
28.73173713684082
],
[
6.1436004638671875,
7.441117286682129,
31.361833572387695
],
[
8.008766174316406,
8.991737365722656,
30.33473014831543
],
[
5.415576934814453,
2.828200101852417,
29.745941162109375
],
[
9.12248706817627,
5.909968852996826,
27.704633712768555
],
[
1.1428265571594238,
1.284070372581482,
16.320518493652344
],
[
4.84973669052124,
4.365839004516602,
20.99192237854004
],
[
3.736015796661377,
7.44760799407959,
23.622018814086914
],
[
5.157272815704346,
7.961236000061035,
20.265663146972656
],
[
2.5640833377838135,
1.7976983785629272,
19.6768741607666
],
[
1.4503625631332397,
4.879467010498047,
15.594259262084961
],
[
1.1428265571594238,
1.284070372581482,
23.03322982788086
],
[
4.84973669052124,
4.365839004516602,
27.704633712768555
],
[
3.736015796661377,
7.44760799407959,
30.334732055664062
],
[
5.157272815704346,
7.961236000061035,
26.978374481201172
],
[
2.5640833377838135,
1.7976983785629272,
26.389585494995117
],
[
1.4503625631332397,
4.879467010498047,
22.306970596313477
],
[
5.963457107543945,
1.284070372581482,
18.361825942993164
],
[
9.670367240905762,
4.365839004516602,
23.03322982788086
],
[
8.556646347045898,
7.44760799407959,
25.663326263427734
],
[
9.977903366088867,
7.961236000061035,
22.306970596313477
],
[
7.384714126586914,
1.7976983785629272,
21.718181610107422
],
[
6.270993232727051,
4.879467010498047,
17.63556671142578
],
[
5.963457107543945,
1.284070372581482,
25.07453727722168
],
[
9.670367240905762,
4.365839004516602,
29.745941162109375
],
[
8.556646347045898,
7.44760799407959,
32.37603759765625
],
[
9.977903366088867,
7.961236000061035,
29.019681930541992
],
[
7.384714126586914,
1.7976983785629272,
28.430892944335938
],
[
6.270993232727051,
4.879467010498047,
24.348278045654297
],
[
5.642261028289795,
5.541722297668457,
30.850177764892578
],
[
5.385762691497803,
4.280311584472656,
31.44972038269043
]
] |
[
true,
true,
true
] |
Cu72N2Si24
|
Cu36NSi12
|
A36B12C
|
[
"Cu",
"N",
"Si"
] |
[
0.7346938775510204,
0.02040816326530612,
0.24489795918367346
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
7,
7
] | 98
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_32813",
"ocp10k_57756",
"ocp100k_122813",
"ocp100k_147756",
"ocp_all_483141",
"ocp_all_508084"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001944779245684190537545
|
10019447792456841905375450934941671704893994173730482551530651420707485782632218167253231135347674096498663166624788278596082446895589778414208479551478375
| 2025-04-16T16:46:28
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 0.23082
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1178755953824359281276706
|
11787559538243592812767066841431165097025040266686057384247321142226483415219666308287165281962267593599513942823769980913706811017094943195852082640815474
|
7946607277016907887401293216092295015692609759884133324661469813887140315536058081254703963870802501990536694500879249600044338854868767799057086597627765
|
[
[
9.07721996307373,
0,
0
],
[
0,
8.558084487915039,
0
],
[
0,
0,
36.30887985229492
]
] |
[
[
1.512869954109192,
0,
12.859394073486328
],
[
1.512869954109192,
0,
15.88513469696045
],
[
3.025739908218384,
2.1395211219787598,
17.39800453186035
],
[
0,
2.1395211219787598,
14.37226390838623
],
[
1.512869954109192,
4.2790422439575195,
18.910873413085938
],
[
1.512869954109192,
4.2790422439575195,
21.936614990234375
],
[
0,
2.1395211219787598,
23.44948387145996
],
[
0,
2.1395211219787598,
20.423744201660156
],
[
1.512869954109192,
4.2790422439575195,
12.859394073486328
],
[
1.512869954109192,
4.2790422439575195,
15.88513469696045
],
[
3.025739908218384,
6.418563365936279,
17.39800453186035
],
[
0,
6.418563365936279,
14.37226390838623
],
[
1.512869954109192,
0,
18.910873413085938
],
[
1.512869954109192,
0,
21.936614990234375
],
[
0,
6.418563365936279,
23.44948387145996
],
[
0,
6.418563365936279,
20.423744201660156
],
[
4.538609981536865,
0,
12.859394073486328
],
[
4.538609981536865,
0,
15.88513469696045
],
[
6.051479816436768,
2.1395211219787598,
17.39800453186035
],
[
3.025739908218384,
2.1395211219787598,
14.37226390838623
],
[
4.538609981536865,
4.2790422439575195,
18.910873413085938
],
[
4.538609981536865,
4.2790422439575195,
21.936614990234375
],
[
3.025739908218384,
2.1395211219787598,
23.44948387145996
],
[
3.025739908218384,
2.1395211219787598,
20.423744201660156
],
[
4.538609981536865,
4.2790422439575195,
12.859394073486328
],
[
4.538609981536865,
4.2790422439575195,
15.88513469696045
],
[
6.051479816436768,
6.418563365936279,
17.39800453186035
],
[
3.025739908218384,
6.418563365936279,
14.37226390838623
],
[
4.538609981536865,
0,
18.910873413085938
],
[
4.538609981536865,
0,
21.936614990234375
],
[
3.025739908218384,
6.418563365936279,
23.44948387145996
],
[
3.025739908218384,
6.418563365936279,
20.423744201660156
],
[
7.56434965133667,
0,
12.859394073486328
],
[
7.56434965133667,
0,
15.88513469696045
],
[
0,
2.1395211219787598,
17.39800453186035
],
[
6.051479816436768,
2.1395211219787598,
14.37226390838623
],
[
7.56434965133667,
4.2790422439575195,
18.910873413085938
],
[
7.56434965133667,
4.2790422439575195,
21.936614990234375
],
[
6.051479816436768,
2.1395211219787598,
23.44948387145996
],
[
6.051479816436768,
2.1395211219787598,
20.423744201660156
],
[
7.56434965133667,
4.2790422439575195,
12.859394073486328
],
[
7.56434965133667,
4.2790422439575195,
15.88513469696045
],
[
0,
6.418563365936279,
17.39800453186035
],
[
6.051479816436768,
6.418563365936279,
14.37226390838623
],
[
7.56434965133667,
0,
18.910873413085938
],
[
7.56434965133667,
0,
21.936614990234375
],
[
6.051479816436768,
6.418563365936279,
23.44948387145996
],
[
6.051479816436768,
6.418563365936279,
20.423744201660156
],
[
0,
4.2790422439575195,
14.37226390838623
],
[
3.025739908218384,
0,
17.39800453186035
],
[
1.512869954109192,
2.1395211219787598,
12.859394073486328
],
[
1.512869954109192,
2.1395211219787598,
15.88513469696045
],
[
0,
0,
20.423744201660156
],
[
0,
0,
23.44948387145996
],
[
1.512869954109192,
2.1395211219787598,
18.910873413085938
],
[
1.512869954109192,
2.1395211219787598,
21.936614990234375
],
[
0,
0,
14.37226390838623
],
[
3.025739908218384,
4.2790422439575195,
17.39800453186035
],
[
1.512869954109192,
6.418563365936279,
12.859394073486328
],
[
1.512869954109192,
6.418563365936279,
15.88513469696045
],
[
0,
4.2790422439575195,
20.423744201660156
],
[
0,
4.2790422439575195,
23.44948387145996
],
[
1.512869954109192,
6.418563365936279,
18.910873413085938
],
[
1.512869954109192,
6.418563365936279,
21.936614990234375
],
[
3.025739908218384,
4.2790422439575195,
14.37226390838623
],
[
6.051479816436768,
0,
17.39800453186035
],
[
4.538609981536865,
2.1395211219787598,
12.859394073486328
],
[
4.538609981536865,
2.1395211219787598,
15.88513469696045
],
[
3.025739908218384,
0,
20.423744201660156
],
[
3.025739908218384,
0,
23.44948387145996
],
[
4.538609981536865,
2.1395211219787598,
18.910873413085938
],
[
4.538609981536865,
2.1395211219787598,
21.936614990234375
],
[
3.025739908218384,
0,
14.37226390838623
],
[
6.051479816436768,
4.2790422439575195,
17.39800453186035
],
[
4.538609981536865,
6.418563365936279,
12.859394073486328
],
[
4.538609981536865,
6.418563365936279,
15.88513469696045
],
[
3.025739908218384,
4.2790422439575195,
20.423744201660156
],
[
3.025739908218384,
4.2790422439575195,
23.44948387145996
],
[
4.538609981536865,
6.418563365936279,
18.910873413085938
],
[
4.538609981536865,
6.418563365936279,
21.936614990234375
],
[
6.051479816436768,
4.2790422439575195,
14.37226390838623
],
[
0,
0,
17.39800453186035
],
[
7.56434965133667,
2.1395211219787598,
12.859394073486328
],
[
7.56434965133667,
2.1395211219787598,
15.88513469696045
],
[
6.051479816436768,
0,
20.423744201660156
],
[
6.051479816436768,
0,
23.44948387145996
],
[
7.56434965133667,
2.1395211219787598,
18.910873413085938
],
[
7.56434965133667,
2.1395211219787598,
21.936614990234375
],
[
6.051479816436768,
0,
14.37226390838623
],
[
0,
4.2790422439575195,
17.39800453186035
],
[
7.56434965133667,
6.418563365936279,
12.859394073486328
],
[
7.56434965133667,
6.418563365936279,
15.88513469696045
],
[
6.051479816436768,
4.2790422439575195,
20.423744201660156
],
[
6.051479816436768,
4.2790422439575195,
23.44948387145996
],
[
7.56434965133667,
6.418563365936279,
18.910873413085938
],
[
7.56434965133667,
6.418563365936279,
21.936614990234375
],
[
1.2144947052001953,
2.1395211219787598,
24.27767562866211
]
] |
[
true,
true,
true
] |
CN48Ti48
|
CN48Ti48
|
A48B48C
|
[
"C",
"N",
"Ti"
] |
[
0.010309278350515464,
0.4948453608247423,
0.4948453608247423
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
6
] | 97
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_3228",
"ocp100k_3228",
"ocp_all_3228"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002063992062892198272848
|
10020639920628921982728489308220192965444181467314302923029094263263268272506149117162208605593737706062724701715961922055094036087702965947103950428457832
| 2025-04-16T15:14:05
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -6.515487
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5926814115256068494630240
|
5926814115256068494630240134895311971410615697576580519442586373235234686807705158513099875522452253002612469238684213535775599247224255563872860985382650
|
111336497751819608099508185393781636810937618315157114241522475242357253399413946454507478152910622421976024078406973376250420622371353228401686382562613
|
[
[
12.598248481750488,
0,
0
],
[
0,
11.750055313110352,
3.636801242828369
],
[
0,
0,
32.73120880126953
]
] |
[
[
3.149562120437622,
0,
12.27420425415039
],
[
0,
0,
14.092604637145996
],
[
1.049854040145874,
2.937513828277588,
12.27420425415039
],
[
4.199416160583496,
2.937513828277588,
14.092604637145996
],
[
3.149562120437622,
5.875027656555176,
15.911005020141602
],
[
0,
5.875027656555176,
14.092604637145996
],
[
2.099708080291748,
8.812541007995605,
14.092604637145996
],
[
5.249270439147949,
8.812541007995605,
15.911005020141602
],
[
3.149562120437622,
0,
15.911005020141602
],
[
0,
0,
17.729406356811523
],
[
1.049854040145874,
2.937513828277588,
15.911005020141602
],
[
4.199416160583496,
2.937513828277588,
17.729406356811523
],
[
3.149562120437622,
5.875027656555176,
19.547805786132812
],
[
0,
5.875027656555176,
17.729406356811523
],
[
2.099708080291748,
8.812541007995605,
17.729406356811523
],
[
5.249270439147949,
8.812541007995605,
19.547805786132812
],
[
3.149562120437622,
0,
19.547805786132812
],
[
0,
0,
21.366207122802734
],
[
1.049854040145874,
2.937513828277588,
19.547805786132812
],
[
4.199416160583496,
2.937513828277588,
21.366207122802734
],
[
3.149562120437622,
5.875027656555176,
23.184608459472656
],
[
0,
5.875027656555176,
21.366207122802734
],
[
2.099708080291748,
8.812541007995605,
21.366207122802734
],
[
5.249270439147949,
8.812541007995605,
23.184606552124023
],
[
9.448686599731445,
0,
12.27420425415039
],
[
6.299124240875244,
0,
14.092604637145996
],
[
7.348978519439697,
2.937513828277588,
12.27420425415039
],
[
10.498540878295898,
2.937513828277588,
14.092604637145996
],
[
9.448686599731445,
5.875027656555176,
15.911005020141602
],
[
6.299124240875244,
5.875027656555176,
14.092604637145996
],
[
8.398832321166992,
8.812541007995605,
14.092604637145996
],
[
11.548395156860352,
8.812541007995605,
15.911005020141602
],
[
9.448686599731445,
0,
15.911005020141602
],
[
6.299124240875244,
0,
17.729406356811523
],
[
7.348978519439697,
2.937513828277588,
15.911005020141602
],
[
10.498540878295898,
2.937513828277588,
17.729406356811523
],
[
9.448686599731445,
5.875027656555176,
19.547805786132812
],
[
6.299124240875244,
5.875027656555176,
17.729406356811523
],
[
8.398832321166992,
8.812541007995605,
17.729406356811523
],
[
11.548395156860352,
8.812541007995605,
19.547805786132812
],
[
9.448686599731445,
0,
19.547805786132812
],
[
6.299124240875244,
0,
21.366207122802734
],
[
7.348978519439697,
2.937513828277588,
19.547805786132812
],
[
10.498540878295898,
2.937513828277588,
21.366207122802734
],
[
9.448686599731445,
5.875027656555176,
23.184608459472656
],
[
6.299124240875244,
5.875027656555176,
21.366207122802734
],
[
8.398832321166992,
8.812541007995605,
21.366207122802734
],
[
11.548395156860352,
8.812541007995605,
23.184606552124023
],
[
0.9778203964233398,
1.7017767429351807,
23.540319442749023
],
[
1.0040143728256226,
2.1511356830596924,
22.088497161865234
],
[
0.9743029475212097,
0.6326234340667725,
23.582731246948242
],
[
0.09683480113744736,
2.080476999282837,
24.015031814575195
],
[
2.912301540374756,
2.5374886989593506,
24.66791343688965
],
[
2.1271774768829346,
2.1983084678649902,
24.21027183532715
]
] |
[
true,
true,
true
] |
C2H3OY48
|
C2H3OY48
|
A48B3C2D
|
[
"C",
"H",
"O",
"Y"
] |
[
0.037037037037037035,
0.05555555555555555,
0.018518518518518517,
0.8888888888888888
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
6,
6,
1,
1,
1,
8
] | 54
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_23128",
"ocp10k_48071",
"ocp100k_113128",
"ocp100k_138071",
"ocp_all_498399",
"ocp_all_473456"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002047474056810431556400
|
10020474740568104315564001614448352381365855145225613821677036013865840419812299703516810732438607821721885667433415617118836657365300467767471030864228426
| 2025-04-16T21:14:40
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.750236
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9405356184217020064869067
|
9405356184217020064869067996804356852533019493171908123441999322960831231912306903530554799084887111024342378504013076778030685732193498680583952960401375
|
6426392884437368900273372952974361038642443220890614158976235510112559435814770775622726262678545779772149363150723776588878660662838558171406608663848272
|
[
[
8.592580795288086,
0,
0
],
[
-4.296290397644043,
7.44139289855957,
0
],
[
0,
0,
31.571157455444336
]
] |
[
[
4.296290397644043,
0,
15.347089767456055
],
[
2.1481451988220215,
1.240232229232788,
11.839183807373047
],
[
4.4629569373455524e-8,
2.480464220046997,
18.854995727539062
],
[
2.1481451988220215,
3.720696449279785,
15.347089767456055
],
[
-3.962956895975367e-8,
4.960928916931152,
11.839183807373047
],
[
-2.1481451988220215,
6.201160907745361,
18.854995727539062
],
[
0,
0,
15.347089767456055
],
[
6.444435119628906,
1.240232229232788,
11.839183807373047
],
[
4.296290397644043,
2.480464220046997,
18.854995727539062
],
[
-2.1481451988220215,
3.720696449279785,
15.347089767456055
],
[
4.296290397644043,
4.960928916931152,
11.839183807373047
],
[
2.1481451988220215,
6.201160907745361,
18.854995727539062
],
[
4.4629569373455524e-8,
2.480464220046997,
13.59313678741455
],
[
4.296290397644043,
0,
20.608949661254883
],
[
2.1481451988220215,
1.240232229232788,
17.101043701171875
],
[
-2.1481451988220215,
6.201160907745361,
13.59313678741455
],
[
2.1481451988220215,
3.720696449279785,
20.608949661254883
],
[
-3.962956895975367e-8,
4.960928916931152,
17.101043701171875
],
[
4.296290397644043,
2.480464220046997,
13.59313678741455
],
[
0,
0,
20.608949661254883
],
[
6.444435119628906,
1.240232229232788,
17.101043701171875
],
[
2.1481451988220215,
6.201160907745361,
13.59313678741455
],
[
-2.1481451988220215,
3.720696449279785,
20.608949661254883
],
[
4.296290397644043,
4.960928916931152,
17.101043701171875
],
[
4.296290397644043,
0,
17.97801971435547
],
[
2.1481451988220215,
1.240232229232788,
14.470113754272461
],
[
4.4629569373455524e-8,
2.480464220046997,
10.962206840515137
],
[
2.1481451988220215,
1.240232229232788,
19.73197364807129
],
[
4.4629569373455524e-8,
2.480464220046997,
16.22406578063965
],
[
2.1481451988220215,
3.720696449279785,
12.716160774230957
],
[
2.1481451988220215,
3.720696449279785,
17.97801971435547
],
[
-3.962956895975367e-8,
4.960928916931152,
14.470113754272461
],
[
-2.1481451988220215,
6.201160907745361,
10.962206840515137
],
[
-3.962956895975367e-8,
4.960928916931152,
19.73197364807129
],
[
-2.1481451988220215,
6.201160907745361,
16.22406578063965
],
[
4.296290397644043,
0,
12.716160774230957
],
[
0,
0,
17.97801971435547
],
[
6.444435119628906,
1.240232229232788,
14.470113754272461
],
[
4.296290397644043,
2.480464220046997,
10.962206840515137
],
[
6.444435119628906,
1.240232229232788,
19.73197364807129
],
[
4.296290397644043,
2.480464220046997,
16.22406578063965
],
[
-2.1481451988220215,
3.720696449279785,
12.716160774230957
],
[
-2.1481451988220215,
3.720696449279785,
17.97801971435547
],
[
4.296290397644043,
4.960928916931152,
14.470113754272461
],
[
2.1481451988220215,
6.201160907745361,
10.962206840515137
],
[
4.296290397644043,
4.960928916931152,
19.73197364807129
],
[
2.1481451988220215,
6.201160907745361,
16.22406578063965
],
[
0,
0,
12.716160774230957
],
[
4.4629569373455524e-8,
2.480464220046997,
20.934995651245117
],
[
4.5252200209233706e-8,
3.407111406326294,
21.469995498657227
],
[
1.044036412878313e-9,
1.5538171529769897,
21.469995498657227
]
] |
[
true,
true,
true
] |
CH2Cu12Ir12Zn24
|
CCu12H2Ir12Zn24
|
A24B12C12D2E
|
[
"C",
"Cu",
"H",
"Ir",
"Zn"
] |
[
0.0196078431372549,
0.23529411764705882,
0.0392156862745098,
0.23529411764705882,
0.47058823529411764
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
6,
1,
1
] | 51
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_332",
"ocp100k_332",
"ocp_all_332"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002058902808582896740404
|
10020589028085828967404049522135048505151546127794273567331745866292835246798176522198347402097049317977617206918834024888378106054501254271601740094369273
| 2025-04-16T16:08:05
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 3.373862
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4510755328364284087231594
|
4510755328364284087231594556215293083503848396798058418637519887992538495150819536976239091379502458221606931581376842603636612730775504997336784213592838
|
6315666451733183032067084361140882675594746468622379698880674826092874679718983653719817717574031270096427387693684861035119166418034081485526006589330545
|
[
[
11.56124496459961,
0,
0.44693294167518616
],
[
1.503011703491211,
9.63927936553955,
0.4713071584701538
],
[
0,
0,
36.06523132324219
]
] |
[
[
3.5342624187469482,
5.1776123046875,
16.542203903198242
],
[
0.4640929698944092,
1.9645191431045532,
20.293031692504883
],
[
6.604432106018066,
8.390706062316895,
12.791376113891602
],
[
3.6337428092956543,
1.248574137687683,
15.266900062561035
],
[
2.066585063934326,
7.674760818481445,
19.48903465270996
],
[
4.777038097381592,
4.461667537689209,
23.463327407836914
],
[
9.314885139465332,
5.1776123046875,
16.765670776367188
],
[
6.244715690612793,
1.9645191431045532,
20.516496658325195
],
[
12.385054588317871,
8.390706062316895,
13.014842987060547
],
[
9.414365768432617,
1.248574137687683,
15.49036693572998
],
[
7.847207546234131,
7.674760818481445,
19.712501525878906
],
[
10.557661056518555,
4.461667537689209,
23.68679428100586
],
[
6.41140604019165,
4.76815938949585,
18.36693572998047
],
[
3.3412365913391113,
1.5550661087036133,
22.11776351928711
],
[
3.7009530067443848,
7.981252670288086,
14.3926420211792
],
[
3.4898486137390137,
2.501941204071045,
18.54237937927246
],
[
1.922690987586975,
8.928128242492676,
22.764514923095703
],
[
6.560018062591553,
5.715034484863281,
14.791552543640137
],
[
0.7565992474555969,
1.6580272912979126,
13.442168235778809
],
[
4.970064163208008,
8.084214210510254,
17.88776969909668
],
[
1.8998944759368896,
4.871120452880859,
21.638595581054688
],
[
3.678156614303589,
3.9242453575134277,
13.2667236328125
],
[
0.6079870462417603,
0.7111519575119019,
17.01755142211914
],
[
4.821451663970947,
7.137338638305664,
21.463151931762695
],
[
12.192028999328613,
4.76815938949585,
18.590402603149414
],
[
9.121859550476074,
1.5550661087036133,
22.341230392456055
],
[
9.481575965881348,
7.981252670288086,
14.616108894348145
],
[
9.270471572875977,
2.501941204071045,
18.765846252441406
],
[
7.70331335067749,
8.928128242492676,
22.987979888916016
],
[
12.340641021728516,
5.715034484863281,
15.015019416809082
],
[
6.537221908569336,
1.6580272912979126,
13.665635108947754
],
[
10.750686645507812,
8.084214210510254,
18.111234664916992
],
[
7.680517196655273,
4.871120452880859,
21.862062454223633
],
[
9.458779335021973,
3.9242453575134277,
13.490190505981445
],
[
6.388609409332275,
0.7111519575119019,
17.241018295288086
],
[
10.60207462310791,
7.137338638305664,
21.68661880493164
],
[
5.087809085845947,
3.2525532245635986,
15.963035583496094
],
[
2.017639398574829,
0.03946002945303917,
19.713863372802734
],
[
6.231104373931885,
6.465646743774414,
24.15946388244629
],
[
2.1180927753448486,
7.246443271636963,
16.95353889465332
],
[
4.828546047210693,
4.033349990844727,
20.927833557128906
],
[
3.6852505207061768,
0.8202569484710693,
12.731404304504395
],
[
2.0801963806152344,
3.173633337020874,
15.846068382263184
],
[
6.293661117553711,
9.599820137023926,
20.291669845581055
],
[
3.223491668701172,
6.386726379394531,
24.042497634887695
],
[
6.552924156188965,
8.819023132324219,
15.326871871948242
],
[
3.482754707336426,
5.605929851531982,
19.077699661254883
],
[
0.4125852584838867,
2.392836332321167,
22.82852554321289
],
[
10.868431091308594,
3.2525532245635986,
16.18650245666504
],
[
7.798262119293213,
0.03946002945303917,
19.937328338623047
],
[
12.011727333068848,
6.465646743774414,
24.382930755615234
],
[
7.898715496063232,
7.246443271636963,
17.177005767822266
],
[
10.60916805267334,
4.033349990844727,
21.15130043029785
],
[
9.465872764587402,
0.8202569484710693,
12.95487117767334
],
[
7.860818862915039,
3.173633337020874,
16.069534301757812
],
[
12.074283599853516,
9.599820137023926,
20.51513671875
],
[
9.004114151000977,
6.386726379394531,
24.265962600708008
],
[
12.33354663848877,
8.819023132324219,
15.550337791442871
],
[
9.26337718963623,
5.605929851531982,
19.301164627075195
],
[
6.193207740783691,
2.392836332321167,
23.051992416381836
],
[
4.840875148773193,
4.382564544677734,
25.301172256469727
],
[
4.001429557800293,
5.422753810882568,
25.11913299560547
],
[
3.375105381011963,
5.994011402130127,
26.195369720458984
]
] |
[
true,
true,
true
] |
Al12Ca24N2OPt24
|
Al12Ca24N2OPt24
|
A24B24C12D2E
|
[
"Al",
"Ca",
"N",
"O",
"Pt"
] |
[
0.19047619047619047,
0.38095238095238093,
0.031746031746031744,
0.015873015873015872,
0.38095238095238093
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
7,
7,
8
] | 63
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_16700",
"ocp10k_41643",
"ocp100k_131643",
"ocp100k_106700",
"ocp_all_491971",
"ocp_all_467028"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002254519901549824530368
|
10022545199015498245303688353894632435135960270303915620620962053324549233670988744445266364321812795904247329766483008612543644471632725605888928977622137
| 2025-04-16T17:29:43
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 0.47616
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1100864864643887953479393
|
11008648646438879534793932595293287277117553804278060669179722760175308075733758464623676351946485012897950179608728448173533700576977879321676479191719100
|
8661247527545776720861480461644897567142291736584495564012241431920424849339591941258525254616097558152397408981154103364839167283778466558630958550409944
|
[
[
8.821625709533691,
0,
0
],
[
0,
14.310948371887207,
2.754143238067627
],
[
0,
0,
30.295576095581055
]
] |
[
[
3.308109760284424,
3.9752635955810547,
11.93462085723877
],
[
3.308109760284424,
1.590105414390564,
13.31169319152832
],
[
3.308109760284424,
6.360421657562256,
13.31169319152832
],
[
1.1027032136917114,
5.565369129180908,
14.688764572143555
],
[
1.1027032136917114,
3.180210828781128,
13.31169319152832
],
[
1.1027032136917114,
0.7950527667999268,
11.93462085723877
],
[
3.308109760284424,
3.9752635955810547,
14.688764572143555
],
[
3.308109760284424,
1.590105414390564,
16.06583595275879
],
[
3.308109760284424,
6.360421657562256,
16.06583595275879
],
[
1.1027032136917114,
5.565369129180908,
17.442907333374023
],
[
1.1027032136917114,
3.180210828781128,
16.06583595275879
],
[
1.1027032136917114,
0.7950527667999268,
14.688764572143555
],
[
3.308109760284424,
3.9752635955810547,
17.442907333374023
],
[
3.308109760284424,
1.590105414390564,
18.819978713989258
],
[
3.308109760284424,
6.360421657562256,
18.819978713989258
],
[
1.1027032136917114,
5.565369129180908,
20.197052001953125
],
[
1.1027032136917114,
3.180210828781128,
18.819978713989258
],
[
1.1027032136917114,
0.7950527667999268,
17.442907333374023
],
[
3.308109760284424,
11.130738258361816,
13.31169319152832
],
[
3.308109760284424,
8.745579719543457,
14.688764572143555
],
[
3.308109760284424,
13.51589584350586,
14.688764572143555
],
[
1.1027032136917114,
12.720843315124512,
16.06583595275879
],
[
1.1027032136917114,
10.335684776306152,
14.688764572143555
],
[
1.1027032136917114,
7.950527191162109,
13.31169319152832
],
[
3.308109760284424,
11.130738258361816,
16.06583595275879
],
[
3.308109760284424,
8.745579719543457,
17.442907333374023
],
[
3.308109760284424,
13.51589584350586,
17.442907333374023
],
[
1.1027032136917114,
12.720843315124512,
18.819978713989258
],
[
1.1027032136917114,
10.335684776306152,
17.442907333374023
],
[
1.1027032136917114,
7.950527191162109,
16.06583595275879
],
[
3.308109760284424,
11.130738258361816,
18.819978713989258
],
[
3.308109760284424,
8.745579719543457,
20.197052001953125
],
[
3.308109760284424,
13.51589584350586,
20.197052001953125
],
[
1.1027032136917114,
12.720843315124512,
21.57412338256836
],
[
1.1027032136917114,
10.335684776306152,
20.197052001953125
],
[
1.1027032136917114,
7.950527191162109,
18.819978713989258
],
[
7.7189226150512695,
3.9752635955810547,
11.93462085723877
],
[
7.7189226150512695,
1.590105414390564,
13.31169319152832
],
[
7.7189226150512695,
6.360421657562256,
13.31169319152832
],
[
5.513515949249268,
5.565369129180908,
14.688764572143555
],
[
5.513515949249268,
3.180210828781128,
13.31169319152832
],
[
5.513515949249268,
0.7950527667999268,
11.93462085723877
],
[
7.7189226150512695,
3.9752635955810547,
14.688764572143555
],
[
7.7189226150512695,
1.590105414390564,
16.06583595275879
],
[
7.7189226150512695,
6.360421657562256,
16.06583595275879
],
[
5.513515949249268,
5.565369129180908,
17.442907333374023
],
[
5.513515949249268,
3.180210828781128,
16.06583595275879
],
[
5.513515949249268,
0.7950527667999268,
14.688764572143555
],
[
7.7189226150512695,
3.9752635955810547,
17.442907333374023
],
[
7.7189226150512695,
1.590105414390564,
18.819978713989258
],
[
7.7189226150512695,
6.360421657562256,
18.819978713989258
],
[
5.513515949249268,
5.565369129180908,
20.197052001953125
],
[
5.513515949249268,
3.180210828781128,
18.819978713989258
],
[
5.513515949249268,
0.7950527667999268,
17.442907333374023
],
[
7.7189226150512695,
11.130738258361816,
13.31169319152832
],
[
7.7189226150512695,
8.745579719543457,
14.688764572143555
],
[
7.7189226150512695,
13.51589584350586,
14.688764572143555
],
[
5.513515949249268,
12.720843315124512,
16.06583595275879
],
[
5.513515949249268,
10.335684776306152,
14.688764572143555
],
[
5.513515949249268,
7.950527191162109,
13.31169319152832
],
[
7.7189226150512695,
11.130738258361816,
16.06583595275879
],
[
7.7189226150512695,
8.745579719543457,
17.442907333374023
],
[
7.7189226150512695,
13.51589584350586,
17.442907333374023
],
[
5.513515949249268,
12.720843315124512,
18.819978713989258
],
[
5.513515949249268,
10.335684776306152,
17.442907333374023
],
[
5.513515949249268,
7.950527191162109,
16.06583595275879
],
[
7.7189226150512695,
11.130738258361816,
18.819978713989258
],
[
7.7189226150512695,
8.745579719543457,
20.197052001953125
],
[
7.7189226150512695,
13.51589584350586,
20.197052001953125
],
[
5.513515949249268,
12.720843315124512,
21.57412338256836
],
[
5.513515949249268,
10.335684776306152,
20.197052001953125
],
[
5.513515949249268,
7.950527191162109,
18.819978713989258
],
[
1.1027032136917114,
2.8253989219665527,
20.970911026000977
],
[
1.1027032136917114,
1.496482491493225,
21.47129249572754
],
[
1.1027032136917114,
3.613960027694702,
21.617881774902344
],
[
1.1027032136917114,
0.5419086813926697,
21.830720901489258
]
] |
[
true,
true,
true
] |
H2N2Tc72
|
HNTc36
|
A36BC
|
[
"H",
"N",
"Tc"
] |
[
0.02631578947368421,
0.02631578947368421,
0.9473684210526315
] |
[
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
7,
7,
1,
1
] | 76
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_22963",
"ocp10k_47906",
"ocp100k_112963",
"ocp100k_137906",
"ocp_all_498234",
"ocp_all_473291"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002296770249569264028793
|
10022967702495692640287937654572038884538747126440159357657903006436843400523429014174463276342587741407788693541200688947764381791809110558464633806645194
| 2025-04-16T18:55:36
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.961618
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6221523568165769003890027
|
6221523568165769003890027044853693860243637672923505615375457133947055621009343357671838630083611360032162082249138603212428979441165950791404087478020787
|
10356102679745538235502989285967970260612833424039519623154005946618375804593781529665080740469456358221966485322082551346527172873660199853883523672288212
|
[
[
15.97279167175293,
0,
5.937983989715576
],
[
3.9919610023498535,
8.765654563903809,
4.147282600402832
],
[
0,
0,
42.625144958496094
]
] |
[
[
17.1568546295166,
3.4405791759490967,
26.420846939086914
],
[
11.832590103149414,
3.4405791759490967,
31.54570960998535
],
[
6.508326053619385,
3.4405791759490967,
26.014286041259766
],
[
14.479496002197266,
5.325075149536133,
28.96746063232422
],
[
9.155231475830078,
5.325075149536133,
23.436037063598633
],
[
3.830967903137207,
5.325075149536133,
28.56089973449707
],
[
13.456426620483398,
5.325075149536133,
24.624069213867188
],
[
8.132163047790527,
5.325075149536133,
29.748931884765625
],
[
2.807899236679077,
5.325075149536133,
24.217510223388672
],
[
16.133785247802734,
3.4405791759490967,
32.733741760253906
],
[
10.809520721435547,
3.4405791759490967,
27.202320098876953
],
[
5.485257148742676,
3.4405791759490967,
21.670896530151367
],
[
0.6424482464790344,
0.7077510356903076,
23.641231536865234
],
[
11.290976524353027,
0.7077510356903076,
24.047792434692383
],
[
5.966712474822998,
0.7077510356903076,
18.516368865966797
],
[
16.627025604248047,
8.057903289794922,
34.91960525512695
],
[
11.302762031555176,
8.057903289794922,
29.388179779052734
],
[
5.978498458862305,
8.057903289794922,
23.85675621032715
],
[
13.998040199279785,
8.057903289794922,
32.121986389160156
],
[
8.673776626586914,
8.057903289794922,
26.59056282043457
],
[
19.322303771972656,
8.057903289794922,
26.99712371826172
],
[
13.986254692077637,
0.7077510356903076,
26.781599044799805
],
[
8.66199016571045,
0.7077510356903076,
21.25017547607422
],
[
3.337726593017578,
0.7077510356903076,
26.375038146972656
],
[
3.3642477989196777,
0.683491051197052,
21.043930053710938
],
[
14.012775421142578,
0.683491051197052,
21.450490951538086
],
[
8.688511848449707,
0.683491051197052,
26.575353622436523
],
[
14.002016067504883,
8.08216381072998,
26.767454147338867
],
[
8.677752494812012,
8.08216381072998,
31.892318725585938
],
[
19.32628059387207,
8.08216381072998,
32.29887771606445
],
[
11.276241302490234,
8.08216381072998,
24.063003540039062
],
[
5.951977252960205,
8.08216381072998,
29.1878662109375
],
[
16.600505828857422,
8.08216381072998,
29.59442710876465
],
[
0.6384726166725159,
0.683491051197052,
18.3394775390625
],
[
11.28700065612793,
0.683491051197052,
29.402324676513672
],
[
5.9627366065979,
0.683491051197052,
23.870901107788086
],
[
4.530491828918457,
2.121389389038086,
19.82723045349121
],
[
15.179019927978516,
2.121389389038086,
30.890077590942383
],
[
9.854755401611328,
2.121389389038086,
25.358654022216797
],
[
15.262324333190918,
6.644265174865723,
25.648479461669922
],
[
9.93805980682373,
6.644265174865723,
30.77334213256836
],
[
4.613795757293701,
6.644265174865723,
25.241918563842773
],
[
10.109996795654297,
6.644265174865723,
25.279701232910156
],
[
4.785733222961426,
6.644265174865723,
30.404563903808594
],
[
15.434261322021484,
6.644265174865723,
30.811124801635742
],
[
15.350956916809082,
2.121389389038086,
25.39643669128418
],
[
10.026693344116211,
2.121389389038086,
30.521299362182617
],
[
4.702429294586182,
2.121389389038086,
24.98987579345703
],
[
14.353251457214355,
3.2834153175354004,
23.752607345581055
],
[
9.028987884521484,
3.2834153175354004,
28.877470016479492
],
[
3.704723834991455,
3.2834153175354004,
23.346046447753906
],
[
11.71456527709961,
5.482239246368408,
26.33939552307129
],
[
6.39030122756958,
5.482239246368408,
20.807971954345703
],
[
17.038829803466797,
5.482239246368408,
31.870819091796875
],
[
16.260028839111328,
5.482239246368408,
27.292308807373047
],
[
10.935765266418457,
5.482239246368408,
21.76088523864746
],
[
5.611501216888428,
5.482239246368408,
26.8857479095459
],
[
2.9259238243103027,
3.2834153175354004,
18.767536163330078
],
[
13.574451446533203,
3.2834153175354004,
29.83038330078125
],
[
8.250187873840332,
3.2834153175354004,
24.298959732055664
],
[
1.930314302444458,
2.0611066818237305,
27.817855834960938
],
[
12.578842163085938,
2.0611066818237305,
28.224416732788086
],
[
7.254578113555908,
2.0611066818237305,
22.6929931640625
],
[
12.502577781677246,
6.704547882080078,
22.817041397094727
],
[
7.178313732147217,
6.704547882080078,
27.941904067993164
],
[
17.826841354370117,
6.704547882080078,
28.348464965820312
],
[
12.710174560546875,
6.704547882080078,
27.945362091064453
],
[
7.385910511016846,
6.704547882080078,
22.413938522338867
],
[
18.034439086914062,
6.704547882080078,
33.47678756713867
],
[
2.137911319732666,
2.0611066818237305,
22.28989028930664
],
[
12.786438941955566,
2.0611066818237305,
22.69645118713379
],
[
7.462175369262695,
2.0611066818237305,
27.821313858032227
],
[
6.7303690910339355,
7.360755920410156,
31.158037185668945
],
[
6.590269565582275,
7.109986782073975,
32.13675308227539
]
] |
[
true,
true,
true
] |
HNP48Zn24
|
HNP48Zn24
|
A48B24CD
|
[
"H",
"N",
"P",
"Zn"
] |
[
0.013513513513513514,
0.013513513513513514,
0.6486486486486487,
0.32432432432432434
] |
[
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
7,
1
] | 74
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_15893",
"ocp10k_40836",
"ocp100k_105893",
"ocp100k_130836",
"ocp_all_491164",
"ocp_all_466221"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002288300527997615195501
|
10022883005279976151955015612712894976483946920740654229731365296501566157131123402091440354709570188637014674308032455255778263404510577771052247763993432
| 2025-04-16T20:40:01
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.606865
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1001871134361052666281308
|
10018711343610526662813085019200227984462458947025135404144642141881722338004610862874707289899436096308650671354680010829752098525225128120009594610064252
|
860151501727830363851329253802123341874382259632964451415386589020298276252845611248742512117484331976761182611786577926995038441339506860809606332430000
|
[
[
14.036717414855957,
0,
0
],
[
-7.0183587074279785,
7.084181785583496,
-4.921767234802246
],
[
0,
0,
44.717262268066406
]
] |
[
[
-7.018358871846431e-8,
0.8559224009513855,
23.109487533569336
],
[
7.018358871846431e-8,
5.578710079193115,
24.796894073486328
],
[
7.0183587074279785,
3.2173163890838623,
16.500314712524414
],
[
7.0183587074279785,
5.578710079193115,
17.344018936157227
],
[
-3.738951329074006e-17,
3.2173163890838623,
23.95319175720215
],
[
7.0183587074279785,
0.8559224009513855,
15.656611442565918
],
[
10.527538299560547,
1.6500434875488281,
17.160429000854492
],
[
-3.5091793537139893,
6.372831344604492,
18.847835540771484
],
[
3.5091793537139893,
4.01143741607666,
25.457008361816406
],
[
-1.1489520072937012,
3.2173163890838623,
20.22675323486328
],
[
5.869406700134277,
0.8559224009513855,
26.835926055908203
],
[
5.869406700134277,
5.578710079193115,
13.617579460144043
],
[
1.1489520072937012,
5.578710079193115,
13.617579460144043
],
[
8.16731071472168,
3.2173163890838623,
20.22675323486328
],
[
1.1489520072937012,
0.8559224009513855,
26.835926055908203
],
[
3.5091793537139893,
2.4231953620910645,
14.99649715423584
],
[
10.527538299560547,
0.06180126965045929,
21.605670928955078
],
[
-3.5091793537139893,
4.7845892906188965,
23.29307746887207
],
[
-7.018358871846431e-8,
0.8559224009513855,
15.656611442565918
],
[
7.018358871846431e-8,
5.578710079193115,
17.344018936157227
],
[
7.0183587074279785,
3.2173163890838623,
23.95319175720215
],
[
-3.738951329074006e-17,
3.2173163890838623,
16.500314712524414
],
[
7.0183587074279785,
0.8559224009513855,
23.109487533569336
],
[
7.0183587074279785,
5.578710079193115,
24.796894073486328
],
[
3.5091793537139893,
4.01143741607666,
18.004131317138672
],
[
10.527538299560547,
1.6500434875488281,
24.613306045532227
],
[
-3.5091793537139893,
6.372831344604492,
11.394957542419434
],
[
-1.1489520072937012,
3.2173163890838623,
12.773876190185547
],
[
5.869406700134277,
0.8559224009513855,
19.3830509185791
],
[
5.869406700134277,
5.578710079193115,
21.07045555114746
],
[
1.1489520072937012,
0.8559224009513855,
19.3830509185791
],
[
1.1489520072937012,
5.578710079193115,
21.07045555114746
],
[
8.16731071472168,
3.2173163890838623,
12.773876190185547
],
[
-3.5091793537139893,
4.7845892906188965,
15.840200424194336
],
[
3.5091793537139893,
2.4231953620910645,
22.44937515258789
],
[
10.527538299560547,
0.06180126965045929,
29.058547973632812
],
[
-2.1523211002349854,
4.036680698394775,
17.93347930908203
],
[
4.866037845611572,
1.6752866506576538,
24.542654037475586
],
[
4.866037845611572,
6.398074626922607,
11.32430648803711
],
[
2.1523211002349854,
4.759346008300781,
15.910852432250977
],
[
9.170680046081543,
2.397952079772949,
22.5200252532959
],
[
2.1523211002349854,
0.036558132618665695,
29.129199981689453
],
[
10.527538299560547,
2.0366194248199463,
19.804901123046875
],
[
-3.5091793537139893,
6.7594075202941895,
21.492307662963867
],
[
3.5091793537139893,
4.398013591766357,
13.195727348327637
],
[
3.5091793537139893,
6.7594075202941895,
14.039430618286133
],
[
-3.5091795921325684,
4.398013591766357,
20.648605346679688
],
[
3.5091795921325684,
2.0366194248199463,
27.25777816772461
],
[
1.0739262104034424,
3.673844337463379,
26.401880264282227
],
[
8.09228515625,
1.3124502897262573,
18.10529899597168
],
[
-5.944432735443115,
6.035238265991211,
19.792705535888672
],
[
12.962791442871094,
0.3993944227695465,
20.66080093383789
],
[
-1.0739262104034424,
5.122182369232178,
22.348207473754883
],
[
5.944432735443115,
2.7607884407043457,
14.051626205444336
],
[
1.0739262104034424,
2.7607884407043457,
14.051626205444336
],
[
8.09228515625,
0.3993944227695465,
20.66080093383789
],
[
8.09228515625,
5.122182369232178,
22.348207473754883
],
[
9.170680046081543,
4.036680698394775,
17.93347930908203
],
[
2.1523211002349854,
1.6752866506576538,
24.542654037475586
],
[
2.1523211002349854,
6.398074626922607,
11.32430648803711
],
[
4.866037845611572,
4.759346008300781,
15.910852432250977
],
[
-2.1523211002349854,
2.397952079772949,
22.5200252532959
],
[
4.866037845611572,
0.036558132618665695,
29.129199981689453
],
[
-1.0739262104034424,
1.3124502897262573,
18.10529899597168
],
[
-1.0739260911941528,
6.035238265991211,
19.792705535888672
],
[
5.944432735443115,
3.673844337463379,
26.401880264282227
],
[
4.866037845611572,
1.6752866506576538,
17.08977699279785
],
[
4.866037845611572,
6.398074626922607,
18.777183532714844
],
[
-2.1523211002349854,
4.036680698394775,
25.3863582611084
],
[
9.170680046081543,
2.397952079772949,
15.06714916229248
],
[
2.1523211002349854,
0.036558132618665695,
21.67632293701172
],
[
2.1523211002349854,
4.759346008300781,
23.36372947692871
],
[
-3.5091793537139893,
6.7594075202941895,
14.039430618286133
],
[
3.5091793537139893,
4.398013591766357,
20.648605346679688
],
[
10.527538299560547,
2.0366194248199463,
27.25777816772461
],
[
3.5091795921325684,
2.0366194248199463,
19.804901123046875
],
[
3.5091793537139893,
6.7594075202941895,
21.492307662963867
],
[
-3.5091795921325684,
4.398013591766357,
13.195727348327637
],
[
1.0739262104034424,
3.673844337463379,
18.949003219604492
],
[
8.09228515625,
1.3124502897262573,
25.558176040649414
],
[
-5.944432735443115,
6.035238265991211,
12.339828491210938
],
[
-1.0739262104034424,
5.122182369232178,
14.895330429077148
],
[
5.944432735443115,
2.7607884407043457,
21.50450325012207
],
[
12.962791442871094,
0.3993944227695465,
28.113677978515625
],
[
1.0739262104034424,
2.7607884407043457,
21.50450325012207
],
[
8.09228515625,
0.3993944227695465,
28.113677978515625
],
[
8.09228515625,
5.122182369232178,
14.895330429077148
],
[
2.1523211002349854,
1.6752866506576538,
17.08977699279785
],
[
2.1523211002349854,
6.398074626922607,
18.777183532714844
],
[
9.170680046081543,
4.036680698394775,
25.3863582611084
],
[
-2.1523211002349854,
2.397952079772949,
15.06714916229248
],
[
4.866037845611572,
0.036558132618665695,
21.67632293701172
],
[
4.866037845611572,
4.759346008300781,
23.36372947692871
],
[
-1.0739260911941528,
6.035238265991211,
12.339828491210938
],
[
5.944432735443115,
3.673844337463379,
18.949003219604492
],
[
-1.0739262104034424,
1.3124502897262573,
25.558176040649414
],
[
6.407125949859619,
3.4153075218200684,
28.075727462768555
],
[
6.337015628814697,
2.0121889114379883,
28.282470703125
],
[
6.457486152648926,
4.423181533813477,
27.927221298217773
],
[
6.6047797203063965,
1.487839937210083,
29.519508361816406
]
] |
[
true,
true,
true
] |
HGe36Mo60N2O
|
Ge36HMo60N2O
|
A60B36C2DE
|
[
"Ge",
"H",
"Mo",
"N",
"O"
] |
[
0.36,
0.01,
0.6,
0.02,
0.01
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
1,
8
] | 100
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_26452",
"ocp10k_51395",
"ocp100k_141395",
"ocp100k_116452",
"ocp_all_501723",
"ocp_all_476780"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002228150249583481166443
|
10022281502495834811664432949135718866378515629113567247094488663034345540713359949686391744527452778415910040859568329493202306181879424461457215606841653
| 2025-04-16T21:22:14
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.262137
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1299575010511482118979385
|
12995750105114821189793850193504961094696344767208756149121856652428714046010138322151628632023903136374863643255706286122706982873770157757032195236960586
|
12012044207449944812106323847618401728447287625743904126101347400598134741709737428682554200721460133942941797261132978456839013934882606351914018341373807
|
[
[
8.26581859588623,
0,
-0.9913343787193298
],
[
-4.132909297943115,
11.363316535949707,
-3.6668593883514404
],
[
0,
0,
33.30021286010742
]
] |
[
[
1.3955415487289429,
7.740440845489502,
17.464982986450195
],
[
-2.737367868423462,
7.740440845489502,
13.798124313354492
],
[
-1.3955416679382324,
5.342718124389648,
16.448280334472656
],
[
2.737367868423462,
5.342718124389648,
11.790087699890137
],
[
3.46199631690979,
5.342718124389648,
15.135886192321777
],
[
-0.6709131598472595,
5.342718124389648,
19.79408073425293
],
[
0.6709131598472595,
7.740440845489502,
14.119183540344238
],
[
4.8038225173950195,
7.740440845489502,
17.786043167114258
],
[
1.3955415487289429,
2.0587828159332275,
13.302456855773926
],
[
5.528450965881348,
2.0587828159332275,
16.969316482543945
],
[
-1.3955416679382324,
11.024375915527344,
12.285754203796387
],
[
2.737367868423462,
11.024375915527344,
15.952613830566406
],
[
3.46199631690979,
11.024375915527344,
10.973360061645508
],
[
-0.6709131598472595,
11.024375915527344,
15.631553649902344
],
[
0.6709131598472595,
2.0587828159332275,
18.281709671020508
],
[
4.8038225173950195,
2.0587828159332275,
13.623517036437988
],
[
-1.0332273244857788,
9.382408142089844,
18.12118148803711
],
[
3.099682092666626,
9.382408142089844,
13.462986946105957
],
[
-3.099682092666626,
9.382408142089844,
16.287750244140625
],
[
1.0332273244857788,
9.382408142089844,
11.629557609558105
],
[
-1.0332273244857788,
3.7007503509521484,
13.958654403686523
],
[
3.099682092666626,
3.7007503509521484,
17.625513076782227
],
[
1.0332273244857788,
3.7007503509521484,
15.792083740234375
],
[
5.166136741638184,
3.7007503509521484,
19.458942413330078
],
[
-1.2112137079238892,
8.132173538208008,
16.240524291992188
],
[
2.9216957092285156,
8.132173538208008,
11.582331657409668
],
[
1.2112135887145996,
4.950984954833984,
17.672739028930664
],
[
5.344123363494873,
4.950984954833984,
13.014545440673828
],
[
0.8552411198616028,
4.950984954833984,
13.911428451538086
],
[
4.988150596618652,
4.950984954833984,
17.57828712463379
],
[
3.2776684761047363,
8.132173538208008,
15.343642234802246
],
[
-0.855241060256958,
8.132173538208008,
11.676782608032227
],
[
2.9216957092285156,
2.4505157470703125,
15.744857788085938
],
[
7.054605484008789,
2.4505157470703125,
19.41171646118164
],
[
-2.9216959476470947,
10.63264274597168,
18.168405532836914
],
[
1.2112135887145996,
10.63264274597168,
13.510211944580078
],
[
-3.2776684761047363,
10.63264274597168,
14.407095909118652
],
[
0.8552411198616028,
10.63264274597168,
9.748902320861816
],
[
-0.855241060256958,
2.4505157470703125,
15.839309692382812
],
[
3.2776684761047363,
2.4505157470703125,
19.506168365478516
],
[
3.8444786071777344,
3.7112791538238525,
20.74614715576172
],
[
3.6831798553466797,
4.216733455657959,
21.61729621887207
]
] |
[
true,
true,
true
] |
HCo8NNa16S16
|
Co8HNNa16S16
|
A16B16C8DE
|
[
"Co",
"H",
"N",
"Na",
"S"
] |
[
0.19047619047619047,
0.023809523809523808,
0.023809523809523808,
0.38095238095238093,
0.38095238095238093
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
27,
27,
27,
27,
27,
27,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
1
] | 42
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_10471",
"ocp10k_35414",
"ocp100k_125414",
"ocp100k_100471",
"ocp_all_485742",
"ocp_all_460799"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002177851776790848804535
|
10021778517767908488045357352529196014928875227221351620452974825226539695485730773531104510414822993388470201990547987599714749893700603596772063704788838
| 2025-04-16T17:10:24
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 2.185771
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9875278533652852101042338
|
9875278533652852101042338670872727992687297128003202596930726766022985521895861333653088596362363607086021567619420032654091871865080477132043329088976612
|
6122912217685317166559645238341176453489340765797320205597107300026412657976146286647370456748582544318021503558627366962308883939925661672907494492821317
|
[
[
8.080147743225098,
0,
0
],
[
4.040073871612549,
6.997612953186035,
0
],
[
0,
0,
39.584476470947266
]
] |
[
[
4.040073871612549,
2.3325376510620117,
21.413969039916992
],
[
2.0200369358062744,
1.1662688255310059,
24.712675094604492
],
[
0,
0,
18.115262985229492
],
[
6.060110569000244,
5.831344127655029,
21.413969039916992
],
[
4.040073871612549,
4.665075302124023,
24.712675094604492
],
[
2.0200369358062744,
3.4988064765930176,
18.115262985229492
],
[
8.080147743225098,
2.3325376510620117,
21.413969039916992
],
[
6.060110569000244,
1.1662688255310059,
24.712675094604492
],
[
4.040073871612549,
0,
18.115262985229492
],
[
10.100184440612793,
5.831344127655029,
21.413969039916992
],
[
8.080147743225098,
4.665075302124023,
24.712675094604492
],
[
6.060110569000244,
3.4988064765930176,
18.115262985229492
],
[
0,
0,
23.063322067260742
],
[
4.040073871612549,
2.3325376510620117,
16.465909957885742
],
[
2.0200369358062744,
1.1662688255310059,
19.764616012573242
],
[
2.0200369358062744,
3.4988064765930176,
23.063322067260742
],
[
6.060110569000244,
5.831344127655029,
16.465909957885742
],
[
4.040073871612549,
4.665075302124023,
19.764616012573242
],
[
4.040073871612549,
0,
23.063322067260742
],
[
8.080147743225098,
2.3325376510620117,
16.465909957885742
],
[
6.060110569000244,
1.1662688255310059,
19.764616012573242
],
[
6.060110569000244,
3.4988064765930176,
23.063322067260742
],
[
10.100184440612793,
5.831344127655029,
16.465909957885742
],
[
8.080147743225098,
4.665075302124023,
19.764616012573242
],
[
2.396064519882202,
1.1662688255310059,
26.401315689086914
],
[
2.6938438415527344,
1.1662688255310059,
27.738561630249023
],
[
2.915548086166382,
1.1662688255310059,
28.734174728393555
]
] |
[
true,
true,
true
] |
HNOP12Y12
|
HNOP12Y12
|
A12B12CDE
|
[
"H",
"N",
"O",
"P",
"Y"
] |
[
0.037037037037037035,
0.037037037037037035,
0.037037037037037035,
0.4444444444444444,
0.4444444444444444
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
8,
7,
1
] | 27
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_19074",
"ocp10k_44017",
"ocp100k_134017",
"ocp100k_109074",
"ocp_all_494345",
"ocp_all_469402"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002362687488860485466298
|
10023626874888604854662982072072926949600638868910336961095884910923537789809321663287929185071745087299307887825152905056606982967906521698215489121344524
| 2025-04-16T17:31:41
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.14532
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9216706414855526723502435
|
9216706414855526723502435995029901711993368766534420552708548117386498830106136404031427698553342460299542984696048578932476063936866911917464418995283145
|
4337085150969173867810968999783651355604027624837042624433419927621835385695781159545239663261169332599305535812582238343659270337917650062164472460356530
|
[
[
8.228504180908203,
0,
2.78234601020813
],
[
-2.8224265575408936,
12.194673538208008,
-5.211615562438965
],
[
0,
0,
40.675960540771484
]
] |
[
[
6.837188720703125,
3.048668384552002,
26.72141456604004
],
[
1.3117235898971558,
9.146004676818848,
15.945106506347656
],
[
4.074456214904785,
6.097336769104004,
14.553933143615723
],
[
1.3714174032211304,
0,
22.547895431518555
],
[
2.7229368686676025,
3.048668384552002,
25.33024024963379
],
[
5.425975799560547,
9.146004676818848,
17.336278915405273
],
[
-1.431111216545105,
9.146004676818848,
10.498106956481934
],
[
4.094354152679443,
3.048668384552002,
21.2744140625
],
[
1.331621527671814,
6.097336769104004,
22.665586471557617
],
[
6.857086658477783,
0,
19.883241653442383
],
[
2.683140993118286,
9.146004676818848,
11.88927936553955
],
[
-0.019897958263754845,
3.048668384552002,
19.883241653442383
],
[
1.3515194654464722,
3.048668384552002,
15.827413558959961
],
[
4.054558277130127,
9.146004676818848,
21.392107009887695
],
[
4.114252090454102,
0,
27.99489402770996
],
[
-1.4112132787704468,
6.097336769104004,
17.21858787536621
],
[
5.465771675109863,
3.048668384552002,
17.21858787536621
],
[
-0.05969379097223282,
9.146004676818848,
20.000932693481445
],
[
1.7638964653015137,
5.374905586242676,
25.067886352539062
],
[
4.466935157775879,
11.47224235534668,
17.073925018310547
],
[
0.8894984722137451,
8.441255569458008,
13.552404403686523
],
[
6.414963722229004,
2.343918800354004,
24.328712463378906
],
[
6.479862689971924,
6.786038398742676,
14.180197715759277
],
[
3.7768237590789795,
0.6887016296386719,
22.174158096313477
],
[
1.0238674879074097,
2.309572696685791,
23.57573890686035
],
[
3.7269062995910645,
8.406908988952637,
15.58177661895752
],
[
1.6791714429855347,
3.787764072418213,
21.63774299621582
],
[
4.3822102546691895,
9.885100364685059,
13.643781661987305
],
[
-1.0737848281860352,
5.408635139465332,
23.039321899414062
],
[
1.6292539834976196,
11.505971908569336,
15.045361518859863
],
[
4.5165791511535645,
3.753417730331421,
23.667116165161133
],
[
-1.0088860988616943,
9.850754737854004,
12.89080810546875
],
[
3.642181158065796,
6.819767951965332,
25.71028709411621
],
[
0.9391424059867859,
0.7224311232566833,
20.14559555053711
],
[
-0.9789382815361023,
5.374905586242676,
19.620885848999023
],
[
1.7241005897521973,
11.47224235534668,
11.626924514770508
],
[
-1.8533363342285156,
8.441255569458008,
21.664058685302734
],
[
3.672128915786743,
2.343918800354004,
18.881711959838867
],
[
3.737027883529663,
6.786038398742676,
22.291851043701172
],
[
1.0339889526367188,
0.6887016296386719,
16.72715950012207
],
[
0.9840715527534485,
8.406908988952637,
23.693429946899414
],
[
6.5095367431640625,
2.309572696685791,
20.91108512878418
],
[
1.6393755674362183,
9.885100364685059,
21.755435943603516
],
[
7.164841175079346,
3.787764072418213,
18.97308921813965
],
[
4.411884784698486,
5.408635139465332,
20.37466812133789
],
[
-1.1135807037353516,
11.505971908569336,
9.598361015319824
],
[
4.476783275604248,
9.850754737854004,
23.784807205200195
],
[
1.7737445831298828,
3.753417730331421,
18.220115661621094
],
[
0.8993465304374695,
6.819767951965332,
20.263288497924805
],
[
6.424811840057373,
0.7224311232566833,
17.480941772460938
],
[
4.506731033325195,
5.374905586242676,
16.95623207092285
],
[
-1.018734097480774,
11.47224235534668,
19.73857879638672
],
[
0.9292942881584167,
2.343918800354004,
13.434712409973145
],
[
3.632333278656006,
8.441255569458008,
18.999404907226562
],
[
0.9941931366920471,
6.786038398742676,
16.844852447509766
],
[
6.51965856552124,
0.6887016296386719,
27.621158599853516
],
[
3.766702175140381,
2.309572696685791,
15.46408462524414
],
[
-1.7587631940841675,
8.406908988952637,
18.246431350708008
],
[
4.422006130218506,
3.787764072418213,
27.08474349975586
],
[
-1.103459119796753,
9.885100364685059,
16.308435440063477
],
[
1.6690499782562256,
5.408635139465332,
14.927669525146484
],
[
4.37208890914917,
11.505971908569336,
20.492361068725586
],
[
7.259414196014404,
3.753417730331421,
15.555461883544922
],
[
1.7339487075805664,
9.850754737854004,
18.33780860900879
],
[
6.385015964508057,
6.819767951965332,
17.598634719848633
],
[
3.6819772720336914,
0.7224311232566833,
25.59259605407715
],
[
3.884098768234253,
7.199897766113281,
27.431617736816406
],
[
3.9336650371551514,
5.689362525939941,
27.269668579101562
],
[
3.771859645843506,
7.444053649902344,
28.46732521057129
],
[
3.053938150405884,
7.590563774108887,
26.881059646606445
],
[
5.911153793334961,
8.156905174255371,
26.602590560913086
],
[
3.858696222305298,
5.0564069747924805,
28.129114151000977
],
[
5.088458061218262,
7.768496036529541,
26.939058303833008
]
] |
[
true,
true,
true
] |
C2H4ORh18Se48
|
C2H4ORh18Se48
|
A48B18C4D2E
|
[
"C",
"H",
"O",
"Rh",
"Se"
] |
[
0.0273972602739726,
0.0547945205479452,
0.0136986301369863,
0.2465753424657534,
0.6575342465753424
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
6,
6,
1,
1,
1,
1,
8
] | 73
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_25563",
"ocp10k_50506",
"ocp100k_115563",
"ocp100k_140506",
"ocp_all_500834",
"ocp_all_475891"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002389546732722336194682
|
10023895467327223361946825318423082878027781616549556936020858402600409154116578827898937849490012918153716663848955935865176295828565478790855343886117452
| 2025-04-16T16:30:02
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.821437
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1844553673134411796554037
|
1844553673134411796554037033581165490585325482893470301151302717541854654028161045598559864497260174861293511782886389223963575435919878494071916146201500
|
6879251622085673038256656802051578725884487000109684972635352047137905984853442917208683248088128417494318180610761034619047321006136749095776906588277309
|
[
[
10.117748260498047,
0,
0
],
[
1.6862913370132446,
10.661624908447266,
-0.9292805790901184
],
[
0,
0,
44.03240966796875
]
] |
[
[
1.6862914562225342,
6.9667558670043945,
23.2279109954834
],
[
3.3725826740264893,
3.4128811359405518,
18.64518165588379
],
[
3.3725826740264893,
10.520630836486816,
27.81064224243164
],
[
1.6862913370132446,
10.520630836486816,
20.471906661987305
],
[
3.3725826740264893,
6.9667558670043945,
15.889176368713379
],
[
1.6862913370132446,
3.4128811359405518,
25.983917236328125
],
[
5.058874130249023,
6.9667558670043945,
23.2279109954834
],
[
6.7451653480529785,
3.4128811359405518,
18.64518165588379
],
[
6.7451653480529785,
10.520630836486816,
27.81064224243164
],
[
5.058874130249023,
10.520630836486816,
20.471906661987305
],
[
6.7451653480529785,
6.9667558670043945,
15.889176368713379
],
[
5.058874130249023,
3.4128811359405518,
25.983917236328125
],
[
8.431456565856934,
6.9667558670043945,
23.2279109954834
],
[
10.117748260498047,
3.4128811359405518,
18.64518165588379
],
[
10.117748260498047,
10.520630836486816,
27.81064224243164
],
[
8.431456565856934,
10.520630836486816,
20.471906661987305
],
[
10.117748260498047,
6.9667558670043945,
15.889176368713379
],
[
8.431456565856934,
3.4128811359405518,
25.983917236328125
],
[
3.3725826740264893,
10.561305046081543,
16.85498809814453
],
[
1.6862913370132446,
7.007430076599121,
26.94972801208496
],
[
3.3725826740264893,
3.4535553455352783,
22.36699867248535
],
[
1.6862913370132446,
6.926081657409668,
19.506093978881836
],
[
3.3725826740264893,
3.372206926345825,
14.923364639282227
],
[
3.3725826740264893,
10.47995662689209,
24.088825225830078
],
[
6.7451653480529785,
10.561305046081543,
16.85498809814453
],
[
5.058874130249023,
7.007430076599121,
26.94972801208496
],
[
6.7451653480529785,
3.4535553455352783,
22.36699867248535
],
[
5.058874130249023,
6.926081657409668,
19.506093978881836
],
[
6.7451653480529785,
3.372206926345825,
14.923364639282227
],
[
6.7451653480529785,
10.47995662689209,
24.088825225830078
],
[
10.117748260498047,
10.561305046081543,
16.85498809814453
],
[
8.431456565856934,
7.007430076599121,
26.94972801208496
],
[
10.117748260498047,
3.4535553455352783,
22.36699867248535
],
[
8.431456565856934,
6.926081657409668,
19.506093978881836
],
[
10.117748260498047,
3.372206926345825,
14.923364639282227
],
[
10.117748260498047,
10.47995662689209,
24.088825225830078
],
[
3.3725826740264893,
0.416755348443985,
15.480491638183594
],
[
3.3725826740264893,
7.524505138397217,
24.645952224731445
],
[
1.6862913370132446,
3.970630168914795,
20.063220977783203
],
[
3.3725826740264893,
9.286055564880371,
19.5787410736084
],
[
1.6862914562225342,
5.732181072235107,
14.996010780334473
],
[
3.3725826740264893,
2.1783058643341064,
25.090749740600586
],
[
3.3725826740264893,
6.4090070724487305,
21.809871673583984
],
[
1.6862913370132446,
2.8551321029663086,
17.227142333984375
],
[
1.6862913370132446,
9.962882041931152,
26.392601013183594
],
[
1.6862914562225342,
8.20133113861084,
16.7823429107666
],
[
3.3725826740264893,
4.647456169128418,
26.87708282470703
],
[
1.6862914562225342,
1.0935814380645752,
22.294353485107422
],
[
3.3725826740264893,
1.3015296459197998,
19.591957092285156
],
[
3.3725826740264893,
8.409279823303223,
28.757415771484375
],
[
1.6862913370132446,
4.855404376983643,
24.174686431884766
],
[
3.3725826740264893,
5.524232387542725,
17.698406219482422
],
[
1.6862913370132446,
1.9703576564788818,
27.79314613342285
],
[
1.6862913370132446,
9.078107833862305,
22.281137466430664
],
[
6.7451653480529785,
0.416755348443985,
15.480491638183594
],
[
6.7451653480529785,
7.524505138397217,
24.645952224731445
],
[
5.058874130249023,
3.970630168914795,
20.063220977783203
],
[
6.7451653480529785,
9.286055564880371,
19.5787410736084
],
[
5.058874130249023,
5.732181072235107,
14.996010780334473
],
[
6.7451653480529785,
2.1783058643341064,
25.090749740600586
],
[
6.7451653480529785,
6.4090070724487305,
21.809871673583984
],
[
5.058874130249023,
2.8551321029663086,
17.227142333984375
],
[
5.058874130249023,
9.962882041931152,
26.392601013183594
],
[
5.058874130249023,
8.20133113861084,
16.7823429107666
],
[
6.7451653480529785,
4.647456169128418,
26.87708282470703
],
[
5.058874130249023,
1.0935814380645752,
22.294353485107422
],
[
6.7451653480529785,
1.3015296459197998,
19.591957092285156
],
[
6.7451653480529785,
8.409279823303223,
28.757415771484375
],
[
5.058874130249023,
4.855404376983643,
24.174686431884766
],
[
6.7451653480529785,
5.524232387542725,
17.698406219482422
],
[
5.058874130249023,
1.9703576564788818,
27.79314613342285
],
[
5.058874130249023,
9.078107833862305,
22.281137466430664
],
[
10.117748260498047,
0.416755348443985,
15.480491638183594
],
[
10.117748260498047,
7.524505138397217,
24.645952224731445
],
[
8.431456565856934,
3.970630168914795,
20.063220977783203
],
[
10.117748260498047,
9.286055564880371,
19.5787410736084
],
[
8.431456565856934,
5.732181072235107,
14.996010780334473
],
[
10.117748260498047,
2.1783058643341064,
25.090749740600586
],
[
10.117748260498047,
6.4090070724487305,
21.809871673583984
],
[
8.431456565856934,
2.8551321029663086,
17.227142333984375
],
[
8.431456565856934,
9.962882041931152,
26.392601013183594
],
[
8.431456565856934,
8.20133113861084,
16.7823429107666
],
[
10.117748260498047,
4.647456169128418,
26.87708282470703
],
[
8.431456565856934,
1.0935814380645752,
22.294353485107422
],
[
10.117748260498047,
1.3015296459197998,
19.591957092285156
],
[
10.117748260498047,
8.409279823303223,
28.757415771484375
],
[
8.431456565856934,
4.855404376983643,
24.174686431884766
],
[
10.117748260498047,
5.524232387542725,
17.698406219482422
],
[
8.431456565856934,
1.9703576564788818,
27.79314613342285
],
[
8.431456565856934,
9.078107833862305,
22.281137466430664
],
[
10.987722396850586,
7.311259746551514,
28.86832618713379
],
[
10.315126419067383,
6.59324312210083,
27.811349868774414
]
] |
[
true,
true,
true
] |
C2N18Zn18Zr54
|
CN9Zn9Zr27
|
A27B9C9D
|
[
"C",
"N",
"Zn",
"Zr"
] |
[
0.021739130434782608,
0.1956521739130435,
0.1956521739130435,
0.5869565217391305
] |
[
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
6,
6
] | 92
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_2017",
"ocp100k_2017",
"ocp_all_2017"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002337092182265034423825
|
10023370921822650344238257996185559161187418291465904359372480100332575570009161540467007117267260219488177179396460354600715645434322150407729187417970140
| 2025-04-16T16:02:31
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.726685
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7609542385137424966589840
|
7609542385137424966589840591251065955827738621331735840689969534242306870026847178668214295452886376466938646989001726818173435546972952809066638133148031
|
8155359976629663148430514064606274823707093092611811888165813030319368995069187336125063100582809590431008713222463162073378596591052046551415672322488324
|
[
[
13.29515266418457,
0,
-5.689696788787842
],
[
-1.9427554607391357,
20.87310791015625,
2.944589376449585
],
[
0,
0,
43.384368896484375
]
] |
[
[
4.639123916625977,
13.955500602722168,
30.00990104675293
],
[
1.315335750579834,
13.955500602722168,
27.81696128845215
],
[
3.9486074447631836,
3.518946647644043,
31.056501388549805
],
[
0.6248194575309753,
3.518946647644043,
28.86355972290039
],
[
1.3179360628128052,
17.354162216186523,
31.428382873535156
],
[
4.641724109649658,
17.354162216186523,
26.390596389770508
],
[
0.6274197101593018,
6.917607307434082,
32.47498321533203
],
[
3.9512078762054443,
6.917607307434082,
27.43719482421875
],
[
4.639123916625977,
13.955500602722168,
22.779172897338867
],
[
1.315335750579834,
13.955500602722168,
20.586233139038086
],
[
3.9486074447631836,
3.518946647644043,
23.82577133178711
],
[
0.6248194575309753,
3.518946647644043,
21.632831573486328
],
[
1.3179360628128052,
17.354162216186523,
24.197654724121094
],
[
4.641724109649658,
17.354162216186523,
19.159866333007812
],
[
0.6274197101593018,
6.917607307434082,
25.24425506591797
],
[
3.9512078762054443,
6.917607307434082,
20.206466674804688
],
[
11.286700248718262,
13.955500602722168,
27.16505241394043
],
[
7.962911605834961,
13.955500602722168,
24.97211265563965
],
[
10.596183776855469,
3.518946647644043,
28.211652755737305
],
[
7.272395610809326,
3.518946647644043,
26.01871109008789
],
[
7.965512275695801,
17.354162216186523,
28.58353614807129
],
[
11.289299964904785,
17.354162216186523,
23.545747756958008
],
[
7.274995803833008,
6.917607307434082,
29.63013458251953
],
[
10.598783493041992,
6.917607307434082,
24.59234619140625
],
[
11.286700248718262,
13.955500602722168,
19.934324264526367
],
[
7.962911605834961,
13.955500602722168,
17.741384506225586
],
[
10.596183776855469,
3.518946647644043,
20.980924606323242
],
[
7.272395610809326,
3.518946647644043,
18.78798484802246
],
[
7.965512275695801,
17.354162216186523,
21.352806091308594
],
[
11.289299964904785,
17.354162216186523,
16.315017700195312
],
[
7.274995803833008,
6.917607307434082,
22.39940643310547
],
[
10.598783493041992,
6.917607307434082,
17.361618041992188
],
[
-1.1398078203201294,
19.047426223754883,
31.538166046142578
],
[
2.1839802265167236,
19.047426223754883,
26.500375747680664
],
[
4.817252159118652,
8.610872268676758,
29.73991584777832
],
[
1.4934639930725098,
8.610872268676758,
27.54697608947754
],
[
0.4492914378643036,
12.262235641479492,
32.74496841430664
],
[
3.7730793952941895,
12.262235641479492,
27.70718002319336
],
[
6.406351089477539,
1.8256818056106567,
23.71599006652832
],
[
3.0825631618499756,
1.8256818056106567,
28.753780364990234
],
[
0.438958078622818,
19.073545455932617,
29.145265579223633
],
[
3.7627460956573486,
19.073545455932617,
31.338207244873047
],
[
-0.25155824422836304,
8.636991500854492,
30.191865921020508
],
[
3.0722298622131348,
8.636991500854492,
25.154077529907227
],
[
-1.1294742822647095,
12.236117362976074,
27.90713882446289
],
[
2.1943137645721436,
12.236117362976074,
30.100078582763672
],
[
4.827585697174072,
1.799562931060791,
26.108890533447266
],
[
1.5037975311279297,
1.799562931060791,
31.146678924560547
],
[
-0.3428225815296173,
15.080507278442383,
30.33019256591797
],
[
2.9809653759002686,
15.080507278442383,
32.52313232421875
],
[
5.614237308502197,
4.643953323364258,
28.531944274902344
],
[
2.2904491424560547,
4.643953323364258,
26.339004516601562
],
[
-0.3476937413215637,
16.229154586791992,
33.95294189453125
],
[
2.9760942459106445,
16.229154586791992,
28.915151596069336
],
[
5.609365940093994,
5.792600631713867,
24.92396354675293
],
[
2.2855780124664307,
5.792600631713867,
29.96175193786621
],
[
-1.1398078203201294,
19.047426223754883,
24.307435989379883
],
[
2.1839802265167236,
19.047426223754883,
19.2696475982666
],
[
4.817252159118652,
8.610872268676758,
22.509187698364258
],
[
1.4934639930725098,
8.610872268676758,
20.316247940063477
],
[
0.4492914378643036,
12.262235641479492,
25.514240264892578
],
[
3.7730793952941895,
12.262235641479492,
20.476451873779297
],
[
6.406351089477539,
1.8256818056106567,
16.485261917114258
],
[
3.0825631618499756,
1.8256818056106567,
21.52305030822754
],
[
0.438958078622818,
19.073545455932617,
21.91453742980957
],
[
3.7627460956573486,
19.073545455932617,
24.10747718811035
],
[
-0.25155824422836304,
8.636991500854492,
22.961137771606445
],
[
3.0722298622131348,
8.636991500854492,
17.923349380493164
],
[
-1.1294742822647095,
12.236117362976074,
20.676410675048828
],
[
2.1943137645721436,
12.236117362976074,
22.86935043334961
],
[
4.827585697174072,
1.799562931060791,
18.87816047668457
],
[
1.5037975311279297,
1.799562931060791,
23.91594886779785
],
[
-0.3428225815296173,
15.080507278442383,
23.099464416503906
],
[
2.9809653759002686,
15.080507278442383,
25.292404174804688
],
[
5.614237308502197,
4.643953323364258,
21.30121612548828
],
[
2.2904491424560547,
4.643953323364258,
19.1082763671875
],
[
-0.3476937413215637,
16.229154586791992,
26.722211837768555
],
[
2.9760942459106445,
16.229154586791992,
21.684423446655273
],
[
5.609365940093994,
5.792600631713867,
17.693235397338867
],
[
2.2855780124664307,
5.792600631713867,
22.73102378845215
],
[
5.507768154144287,
19.047426223754883,
28.693317413330078
],
[
8.83155632019043,
19.047426223754883,
23.655527114868164
],
[
11.464828491210938,
8.610872268676758,
26.89506721496582
],
[
8.141039848327637,
8.610872268676758,
24.70212745666504
],
[
7.096867561340332,
12.262235641479492,
29.90011978149414
],
[
10.420655250549316,
12.262235641479492,
24.86233139038086
],
[
13.053927421569824,
1.8256818056106567,
20.87114143371582
],
[
9.73013973236084,
1.8256818056106567,
25.908931732177734
],
[
7.086534023284912,
19.073545455932617,
26.300416946411133
],
[
10.410322189331055,
19.073545455932617,
28.493358612060547
],
[
6.396018028259277,
8.636991500854492,
27.347017288208008
],
[
9.719805717468262,
8.636991500854492,
22.309228897094727
],
[
5.518101692199707,
12.236117362976074,
25.06229019165039
],
[
8.841890335083008,
12.236117362976074,
27.255229949951172
],
[
11.4751615524292,
1.799562931060791,
23.264041900634766
],
[
8.151373863220215,
1.799562931060791,
28.301830291748047
],
[
6.304753303527832,
15.080507278442383,
27.48534393310547
],
[
9.628541946411133,
15.080507278442383,
29.67828369140625
],
[
12.261813163757324,
4.643953323364258,
25.687095642089844
],
[
8.93802547454834,
4.643953323364258,
23.494155883789062
],
[
6.299882411956787,
16.229154586791992,
31.108091354370117
],
[
9.62367057800293,
16.229154586791992,
26.070302963256836
],
[
12.256941795349121,
5.792600631713867,
22.07911491394043
],
[
8.933154106140137,
5.792600631713867,
27.11690330505371
],
[
5.507768154144287,
19.047426223754883,
21.462587356567383
],
[
8.83155632019043,
19.047426223754883,
16.424800872802734
],
[
11.464828491210938,
8.610872268676758,
19.664339065551758
],
[
8.141039848327637,
8.610872268676758,
17.471399307250977
],
[
7.096867561340332,
12.262235641479492,
22.669391632080078
],
[
10.420655250549316,
12.262235641479492,
17.631603240966797
],
[
13.053927421569824,
1.8256818056106567,
13.640414237976074
],
[
9.73013973236084,
1.8256818056106567,
18.67820167541504
],
[
7.086534023284912,
19.073545455932617,
19.06968879699707
],
[
10.410322189331055,
19.073545455932617,
21.26262855529785
],
[
6.396018028259277,
8.636991500854492,
20.116289138793945
],
[
9.719805717468262,
8.636991500854492,
15.078500747680664
],
[
5.518101692199707,
12.236117362976074,
17.831562042236328
],
[
8.841890335083008,
12.236117362976074,
20.02450180053711
],
[
11.4751615524292,
1.799562931060791,
16.033313751220703
],
[
8.151373863220215,
1.799562931060791,
21.07110023498535
],
[
6.304753303527832,
15.080507278442383,
20.254615783691406
],
[
9.628541946411133,
15.080507278442383,
22.447555541992188
],
[
12.261813163757324,
4.643953323364258,
18.45636749267578
],
[
8.93802547454834,
4.643953323364258,
16.263427734375
],
[
6.299882411956787,
16.229154586791992,
23.877363204956055
],
[
9.62367057800293,
16.229154586791992,
18.839574813842773
],
[
12.256941795349121,
5.792600631713867,
14.848386764526367
],
[
8.933154106140137,
5.792600631713867,
19.88617515563965
],
[
2.773099899291992,
2.430163621902466,
32.853271484375
],
[
2.898261308670044,
3.718273401260376,
33.65045928955078
],
[
2.957909345626831,
0.31865158677101135,
33.95756530761719
],
[
3.0656635761260986,
3.48494815826416,
34.68120193481445
],
[
1.9961652755737305,
4.285758972167969,
33.555152893066406
],
[
3.7210566997528076,
4.290820121765137,
33.276161193847656
],
[
2.8829028606414795,
1.175625205039978,
33.509376525878906
]
] |
[
true,
true,
true
] |
C2H4OTe96Zr32
|
C2H4OTe96Zr32
|
A96B32C4D2E
|
[
"C",
"H",
"O",
"Te",
"Zr"
] |
[
0.014814814814814815,
0.02962962962962963,
0.007407407407407408,
0.7111111111111111,
0.23703703703703705
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
6,
6,
1,
1,
1,
1,
8
] | 135
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_23240",
"ocp10k_48183",
"ocp100k_113240",
"ocp100k_138183",
"ocp_all_498511",
"ocp_all_473568"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002380809519090611599348
|
10023808095190906115993481856911523053716872374072866880362333681967960020760239816973396702321551558186788695600897541755325169264145446954361622128987252
| 2025-04-16T17:18:18
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.198682
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3905820047287400900853244
|
3905820047287400900853244650242248668553778879684636925405441586127653495589227063891815846550933361722487855561961495040223911309913631009402866628360051
|
7849313607629061310401707374129340187386973813430573707308597765363667825794859171049533485110678813427080960833538186270289684070274046056585741393997058
|
[
[
11.449694633483887,
0,
0
],
[
0,
20.291357040405273,
-0.6792444586753845
],
[
0,
0,
42.56216049194336
]
] |
[
[
2.817457437515259,
7.920871734619141,
25.955121994018555
],
[
2.817457437515259,
14.68465805053711,
20.99957847595215
],
[
2.817457437515259,
1.1570860147476196,
16.72327995300293
],
[
0.04496615752577782,
12.966403007507324,
15.164779663085938
],
[
0.04496615752577782,
19.73019027709961,
24.396621704101562
],
[
0.04496615752577782,
6.202617645263672,
20.120323181152344
],
[
0.04496615752577782,
16.362525939941406,
16.19599723815918
],
[
0.04496615752577782,
2.834954261779785,
26.107084274291992
],
[
0.04496615752577782,
9.598740577697754,
21.151540756225586
],
[
2.817457437515259,
14.644271850585938,
24.548582077026367
],
[
2.817457437515259,
1.1166999340057373,
20.27228355407715
],
[
2.817457437515259,
7.880486011505127,
15.316740036010742
],
[
2.9073898792266846,
18.026165008544922,
14.977117538452148
],
[
2.9073898792266846,
4.498592853546143,
24.88820457458496
],
[
2.9073898792266846,
11.262378692626953,
19.932661056518555
],
[
5.6798810958862305,
12.980632781982422,
25.7674617767334
],
[
5.6798810958862305,
19.74441909790039,
20.811918258666992
],
[
5.6798810958862305,
6.2168474197387695,
16.53561782836914
],
[
5.6798810958862305,
9.584510803222656,
24.736244201660156
],
[
5.6798810958862305,
16.348297119140625,
19.78070068359375
],
[
5.6798810958862305,
2.8207244873046875,
15.504401206970215
],
[
2.9073898792266846,
11.302764892578125,
16.383657455444336
],
[
2.9073898792266846,
18.066551208496094,
25.615501403808594
],
[
2.9073898792266846,
4.5389790534973145,
21.339200973510742
],
[
8.542304992675781,
7.920871734619141,
25.955121994018555
],
[
8.542304992675781,
14.68465805053711,
20.99957847595215
],
[
8.542304992675781,
1.1570860147476196,
16.72327995300293
],
[
5.769813537597656,
12.966403007507324,
15.164779663085938
],
[
5.769813537597656,
19.73019027709961,
24.396621704101562
],
[
5.769813537597656,
6.202617645263672,
20.120323181152344
],
[
5.769813537597656,
16.362525939941406,
16.19599723815918
],
[
5.769813537597656,
2.834954261779785,
26.107084274291992
],
[
5.769813537597656,
9.598740577697754,
21.151540756225586
],
[
8.542304992675781,
14.644271850585938,
24.548582077026367
],
[
8.542304992675781,
1.1166999340057373,
20.27228355407715
],
[
8.542304992675781,
7.880486011505127,
15.316740036010742
],
[
8.632237434387207,
18.026165008544922,
14.977117538452148
],
[
8.632237434387207,
4.498592853546143,
24.88820457458496
],
[
8.632237434387207,
11.262378692626953,
19.932661056518555
],
[
11.404728889465332,
12.980632781982422,
25.7674617767334
],
[
11.404728889465332,
19.74441909790039,
20.811918258666992
],
[
11.404728889465332,
6.2168474197387695,
16.53561782836914
],
[
11.404728889465332,
9.584510803222656,
24.736244201660156
],
[
11.404728889465332,
16.348297119140625,
19.78070068359375
],
[
11.404728889465332,
2.8207244873046875,
15.504401206970215
],
[
8.632237434387207,
11.302764892578125,
16.383657455444336
],
[
8.632237434387207,
18.066551208496094,
25.615501403808594
],
[
8.632237434387207,
4.5389790534973145,
21.339200973510742
],
[
2.9579567909240723,
11.282571792602539,
25.25185203552246
],
[
2.9579567909240723,
18.046358108520508,
20.296308517456055
],
[
2.9579567909240723,
4.5187859535217285,
16.020009994506836
],
[
5.629314422607422,
18.046358108520508,
27.390003204345703
],
[
5.629314422607422,
4.5187859535217285,
23.11370277404785
],
[
5.629314422607422,
11.282571792602539,
18.158159255981445
],
[
2.766890525817871,
14.664464950561523,
15.680387496948242
],
[
2.766890525817871,
1.1368929147720337,
25.591474533081055
],
[
2.766890525817871,
7.900679111480713,
20.63593101501465
],
[
0.09553304314613342,
14.664464950561523,
22.77408218383789
],
[
0.09553304314613342,
1.1368929147720337,
18.49778175354004
],
[
0.09553304314613342,
7.900679111480713,
27.729625701904297
],
[
4.084991455078125,
10.284734725952148,
13.565885543823242
],
[
4.084991455078125,
17.048521041870117,
22.797727584838867
],
[
4.084991455078125,
3.520949363708496,
18.52142906188965
],
[
4.502279758453369,
13.96842098236084,
17.960697174072266
],
[
4.502279758453369,
0.44084882736206055,
27.871784210205078
],
[
4.502279758453369,
7.204634666442871,
22.916240692138672
],
[
4.502279758453369,
15.360508918762207,
13.400079727172852
],
[
4.502279758453369,
1.832937240600586,
23.311166763305664
],
[
4.502279758453369,
8.596722602844238,
18.355623245239258
],
[
4.084991455078125,
12.28040885925293,
22.75043487548828
],
[
4.084991455078125,
19.0441951751709,
17.794889450073242
],
[
4.084991455078125,
5.516622543334961,
27.705978393554688
],
[
1.6398561000823975,
15.662301063537598,
27.366355895996094
],
[
1.6398561000823975,
2.1347298622131348,
23.090055465698242
],
[
1.6398561000823975,
8.898515701293945,
18.134511947631836
],
[
1.2225675582885742,
11.978615760803223,
22.97154426574707
],
[
1.2225675582885742,
18.742401123046875,
18.016000747680664
],
[
1.2225675582885742,
5.214829921722412,
13.739702224731445
],
[
1.2225675582885742,
10.586527824401855,
27.532161712646484
],
[
1.2225675582885742,
17.350313186645508,
22.576618194580078
],
[
1.2225675582885742,
3.822741746902466,
18.300317764282227
],
[
1.6398561000823975,
13.666627883911133,
18.181806564331055
],
[
1.6398561000823975,
0.1390562653541565,
13.905508041381836
],
[
1.6398561000823975,
6.902842044830322,
23.13735008239746
],
[
2.8624236583709717,
9.591625213623047,
22.943891525268555
],
[
2.8624236583709717,
16.355411529541016,
17.98834800720215
],
[
2.8624236583709717,
2.8278396129608154,
27.89943504333496
],
[
0,
16.355411529541016,
25.082040786743164
],
[
0,
2.8278396129608154,
20.805742263793945
],
[
0,
9.591625213623047,
15.850198745727539
],
[
0,
12.973518371582031,
20.46611976623535
],
[
0,
19.7373046875,
15.510577201843262
],
[
0,
6.209732532501221,
25.421663284301758
],
[
2.8624236583709717,
12.973518371582031,
27.559814453125
],
[
2.8624236583709717,
19.7373046875,
22.604270935058594
],
[
2.8624236583709717,
6.209732532501221,
18.327970504760742
],
[
8.682804107666016,
11.282571792602539,
25.25185203552246
],
[
8.682804107666016,
18.046358108520508,
20.296308517456055
],
[
8.682804107666016,
4.5187859535217285,
16.020009994506836
],
[
11.354161262512207,
18.046358108520508,
27.390003204345703
],
[
11.354161262512207,
4.5187859535217285,
23.11370277404785
],
[
11.354161262512207,
11.282571792602539,
18.158159255981445
],
[
8.491738319396973,
14.664464950561523,
15.680387496948242
],
[
8.491738319396973,
1.1368929147720337,
25.591474533081055
],
[
8.491738319396973,
7.900679111480713,
20.63593101501465
],
[
5.820380210876465,
14.664464950561523,
22.77408218383789
],
[
5.820380210876465,
1.1368929147720337,
18.49778175354004
],
[
5.820380210876465,
7.900679111480713,
27.729625701904297
],
[
9.80983829498291,
10.284734725952148,
13.565885543823242
],
[
9.80983829498291,
17.048521041870117,
22.797727584838867
],
[
9.80983829498291,
3.520949363708496,
18.52142906188965
],
[
10.227127075195312,
13.96842098236084,
17.960697174072266
],
[
10.227127075195312,
0.44084882736206055,
27.871784210205078
],
[
10.227127075195312,
7.204634666442871,
22.916240692138672
],
[
10.227127075195312,
15.360508918762207,
13.400079727172852
],
[
10.227127075195312,
1.832937240600586,
23.311166763305664
],
[
10.227127075195312,
8.596722602844238,
18.355623245239258
],
[
9.80983829498291,
12.28040885925293,
22.75043487548828
],
[
9.80983829498291,
19.0441951751709,
17.794889450073242
],
[
9.80983829498291,
5.516622543334961,
27.705978393554688
],
[
7.36470365524292,
15.662301063537598,
27.366355895996094
],
[
7.36470365524292,
2.1347298622131348,
23.090055465698242
],
[
7.36470365524292,
8.898515701293945,
18.134511947631836
],
[
6.947414875030518,
11.978615760803223,
22.97154426574707
],
[
6.947414875030518,
18.742401123046875,
18.016000747680664
],
[
6.947414875030518,
5.214829921722412,
13.739702224731445
],
[
6.947414875030518,
10.586527824401855,
27.532161712646484
],
[
6.947414875030518,
17.350313186645508,
22.576618194580078
],
[
6.947414875030518,
3.822741746902466,
18.300317764282227
],
[
7.36470365524292,
13.666627883911133,
18.181806564331055
],
[
7.36470365524292,
0.1390562653541565,
13.905508041381836
],
[
7.36470365524292,
6.902842044830322,
23.13735008239746
],
[
8.587270736694336,
9.591625213623047,
22.943891525268555
],
[
8.587270736694336,
16.355411529541016,
17.98834800720215
],
[
8.587270736694336,
2.8278396129608154,
27.89943504333496
],
[
5.724847316741943,
16.355411529541016,
25.082040786743164
],
[
5.724847316741943,
2.8278396129608154,
20.805742263793945
],
[
5.724847316741943,
9.591625213623047,
15.850198745727539
],
[
5.724847316741943,
12.973518371582031,
20.46611976623535
],
[
5.724847316741943,
19.7373046875,
15.510577201843262
],
[
5.724847316741943,
6.209732532501221,
25.421663284301758
],
[
8.587270736694336,
12.973518371582031,
27.559814453125
],
[
8.587270736694336,
19.7373046875,
22.604270935058594
],
[
8.587270736694336,
6.209732532501221,
18.327970504760742
],
[
1.3085507154464722,
3.8264951705932617,
28.90729522705078
],
[
1.350161075592041,
4.864192008972168,
27.797405242919922
],
[
1.3326493501663208,
2.784238576889038,
28.666419982910156
],
[
1.1892958879470825,
4.522884845733643,
31.19047737121582
],
[
0.4662706255912781,
5.4658284187316895,
27.838285446166992
],
[
2.2114031314849854,
5.486575126647949,
27.923107147216797
],
[
1.2376964092254639,
4.2402496337890625,
30.263830184936523
],
[
1.4190949201583862,
4.209179401397705,
26.53938865661621
]
] |
[
true,
true,
true
] |
C2H4Au96O2Pb48
|
Au48CH2OPb24
|
A48B24C2DE
|
[
"Au",
"C",
"H",
"O",
"Pb"
] |
[
0.631578947368421,
0.013157894736842105,
0.02631578947368421,
0.013157894736842105,
0.3157894736842105
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
6,
6,
1,
1,
1,
1,
8,
8
] | 152
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_10267",
"ocp10k_35210",
"ocp100k_125210",
"ocp100k_100267",
"ocp_all_485538",
"ocp_all_460595"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000061344236487345095395
|
10000613442364873450953958266534339946156897668384675393670961871049863684521466965975742678608339465931545085999229898526566749702291477517741378593675119
| 2025-04-16T21:38:17
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.892595
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6071470147139405108246764
|
6071470147139405108246764994848201843264642989812726096840367330994566704328034461825980278021406537774497751325140259277850725774533643011423337482792719
|
10281188359876006732215837346938474881070797512683014815886074278991775884050676546827631432403466301844294010353922046772258492174800034214391155753512344
|
[
[
13.451363563537598,
0,
0
],
[
-6.725681781768799,
11.649222373962402,
0
],
[
0,
0,
32.948978424072266
]
] |
[
[
5.044261455535889,
1.4757312536239624,
16.027372360229492
],
[
-1.6814204454421997,
5.3588056564331055,
18.773120880126953
],
[
1.6814205646514893,
3.4172682762145996,
13.281623840332031
],
[
-2.7766270637512207,
5.403388977050781,
16.027372360229492
],
[
0.5862137079238892,
3.4618518352508545,
18.773120880126953
],
[
3.949054718017578,
1.5203146934509277,
13.281623840332031
],
[
1.0952067375183105,
2.4910831451416016,
16.027372360229492
],
[
4.458047389984131,
0.5495461225509644,
18.773120880126953
],
[
-2.267634153366089,
4.432620048522949,
13.281623840332031
],
[
5.072716136034217e-10,
1.1818639039993286,
20.56158447265625
],
[
2.1739383626595554e-9,
5.064938068389893,
15.070089340209961
],
[
3.3628408908843994,
3.123401165008545,
17.815837860107422
],
[
1.6814204454421997,
7.300342559814453,
16.027372360229492
],
[
-5.044261455535889,
11.183416366577148,
18.773120880126953
],
[
-1.6814203262329102,
9.2418794631958,
13.281623840332031
],
[
-6.139468193054199,
11.227999687194824,
16.027372360229492
],
[
-2.7766270637512207,
9.286462783813477,
18.773120880126953
],
[
0.5862137675285339,
7.344925880432129,
13.281623840332031
],
[
-2.267634153366089,
8.315694808959961,
16.027372360229492
],
[
1.0952067375183105,
6.374157428741455,
18.773120880126953
],
[
-5.630475044250488,
10.257231712341309,
13.281623840332031
],
[
-3.3628408908843994,
7.006475448608398,
20.56158447265625
],
[
-3.3628408908843994,
10.889549255371094,
15.070089340209961
],
[
7.109742483635273e-8,
8.948012351989746,
17.815837860107422
],
[
11.769943237304688,
1.4757312536239624,
16.027372360229492
],
[
5.044261455535889,
5.3588056564331055,
18.773120880126953
],
[
8.407102584838867,
3.4172682762145996,
13.281623840332031
],
[
3.949054718017578,
5.403388977050781,
16.027372360229492
],
[
7.311895370483398,
3.4618518352508545,
18.773120880126953
],
[
10.674736022949219,
1.5203146934509277,
13.281623840332031
],
[
7.820888519287109,
2.4910831451416016,
16.027372360229492
],
[
11.18372917175293,
0.5495461225509644,
18.773120880126953
],
[
4.458047866821289,
4.432620048522949,
13.281623840332031
],
[
6.725681781768799,
1.1818639039993286,
20.56158447265625
],
[
6.725681781768799,
5.064938068389893,
15.070089340209961
],
[
10.088522911071777,
3.123401165008545,
17.815837860107422
],
[
8.407102584838867,
7.300342559814453,
16.027372360229492
],
[
1.6814204454421997,
11.183416366577148,
18.773120880126953
],
[
5.044261455535889,
9.2418794631958,
13.281623840332031
],
[
0.5862137079238892,
11.227999687194824,
16.027372360229492
],
[
3.949054718017578,
9.286462783813477,
18.773120880126953
],
[
7.311895370483398,
7.344925880432129,
13.281623840332031
],
[
4.458047389984131,
8.315694808959961,
16.027372360229492
],
[
7.820888519287109,
6.374157428741455,
18.773120880126953
],
[
1.0952067375183105,
10.257231712341309,
13.281623840332031
],
[
3.3628408908843994,
7.006475448608398,
20.56158447265625
],
[
3.3628408908843994,
10.889549255371094,
15.070089340209961
],
[
6.725681781768799,
8.948012351989746,
17.815837860107422
],
[
1.6814205646514893,
1.149159550666809,
14.083521842956543
],
[
1.6814204454421997,
5.032233715057373,
16.829269409179688
],
[
-1.6814204454421997,
3.0906968116760254,
19.57501792907715
],
[
-0.8123872876167297,
2.6543691158294678,
14.083521842956543
],
[
2.5504534244537354,
0.7128319144248962,
16.829269409179688
],
[
2.5504534244537354,
4.5959062576293945,
19.57501792907715
],
[
2.493807792663574,
5.566674709320068,
14.083521842956543
],
[
-0.8690330982208252,
3.6251375675201416,
16.829269409179688
],
[
2.493807792663574,
1.6836005449295044,
19.57501792907715
],
[
5.072716136034217e-10,
1.1818639039993286,
18.155893325805664
],
[
2.1739383626595554e-9,
5.064938068389893,
12.664396286010742
],
[
3.3628408908843994,
3.123401165008545,
15.410144805908203
],
[
-1.6814203262329102,
6.973770618438721,
14.083521842956543
],
[
-1.6814204454421997,
10.856844902038574,
16.829269409179688
],
[
-5.044261455535889,
8.915307998657227,
19.57501792907715
],
[
-4.175228118896484,
8.47898006439209,
14.083521842956543
],
[
-0.8123873472213745,
6.537443161010742,
16.829269409179688
],
[
-0.8123873472213745,
10.420516967773438,
19.57501792907715
],
[
-0.8690329790115356,
11.39128589630127,
14.083521842956543
],
[
-4.231873989105225,
9.449748992919922,
16.829269409179688
],
[
-0.8690330982208252,
7.508211612701416,
19.57501792907715
],
[
-3.3628408908843994,
7.006475448608398,
18.155893325805664
],
[
-3.3628408908843994,
10.889549255371094,
12.664396286010742
],
[
7.109742483635273e-8,
8.948012351989746,
15.410144805908203
],
[
8.407102584838867,
1.149159550666809,
14.083521842956543
],
[
8.407102584838867,
5.032233715057373,
16.829269409179688
],
[
5.044261455535889,
3.0906968116760254,
19.57501792907715
],
[
5.913294315338135,
2.6543691158294678,
14.083521842956543
],
[
9.276135444641113,
0.7128319144248962,
16.829269409179688
],
[
9.276135444641113,
4.5959062576293945,
19.57501792907715
],
[
9.219490051269531,
5.566674709320068,
14.083521842956543
],
[
5.856648921966553,
3.6251375675201416,
16.829269409179688
],
[
9.219490051269531,
1.6836005449295044,
19.57501792907715
],
[
6.725681781768799,
1.1818639039993286,
18.155893325805664
],
[
6.725681781768799,
5.064938068389893,
12.664396286010742
],
[
10.088522911071777,
3.123401165008545,
15.410144805908203
],
[
5.044261455535889,
6.973770618438721,
14.083521842956543
],
[
5.044261455535889,
10.856844902038574,
16.829269409179688
],
[
1.6814204454421997,
8.915307998657227,
19.57501792907715
],
[
2.5504536628723145,
8.47898006439209,
14.083521842956543
],
[
5.913294315338135,
6.537443161010742,
16.829269409179688
],
[
5.913294315338135,
10.420516967773438,
19.57501792907715
],
[
5.856648921966553,
11.39128589630127,
14.083521842956543
],
[
2.493807792663574,
9.449748992919922,
16.829269409179688
],
[
5.856648921966553,
7.508211612701416,
19.57501792907715
],
[
3.3628408908843994,
7.006475448608398,
18.155893325805664
],
[
3.3628408908843994,
10.889549255371094,
12.664396286010742
],
[
6.725681781768799,
8.948012351989746,
15.410144805908203
],
[
10.657663345336914,
3.3205642700195312,
22.176271438598633
],
[
10.60239028930664,
2.134103298187256,
21.22776985168457
],
[
10.632244110107422,
1.1372958421707153,
21.615564346313477
],
[
10.70930004119873,
4.428968906402588,
23.0623722076416
]
] |
[
true,
true,
true
] |
C2HORu48Si48
|
C2HORu48Si48
|
A48B48C2DE
|
[
"C",
"H",
"O",
"Ru",
"Si"
] |
[
0.02,
0.01,
0.01,
0.48,
0.48
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
6,
6,
1,
8
] | 100
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_24243",
"ocp10k_49186",
"ocp100k_114243",
"ocp100k_139186",
"ocp_all_499514",
"ocp_all_474571"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000044352486782987196978
|
10000443524867829871969780781519784764256843065989610010846969985196823284244758364944622628605462736424518416387777263239606963142372994250382108758281131
| 2025-04-16T17:08:25
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.272752
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8348975176259366533294167
|
8348975176259366533294167985750656022380188221368738394513397147282559176494771242100014367465462884856148417710318157111319554732973380326956801024773593
|
8286837114339744315324822467458813850240051036608416122293270815994304105731707731158606345184790095551404974664395261584127142802822500765637440059904909
|
[
[
12.991654396057129,
0,
0
],
[
0,
8.241782188415527,
1.6265909671783447
],
[
0,
0,
31.948741912841797
]
] |
[
[
11.830082893371582,
5.006479740142822,
17.405420303344727
],
[
5.334255218505859,
7.356194019317627,
18.124235153198242
],
[
1.1615722179412842,
3.235302686691284,
13.317347526550293
],
[
7.657399654388428,
0.8855884075164795,
12.598530769348145
],
[
2.455381155014038,
3.4842724800109863,
16.954343795776367
],
[
8.951208114624023,
0.6366186738014221,
16.948720932006836
],
[
10.536273956298828,
4.757509708404541,
13.768424034118652
],
[
4.0404462814331055,
7.60516357421875,
13.774045944213867
],
[
8.142292022705078,
4.338968753814697,
18.24176788330078
],
[
1.6464643478393555,
8.023704528808594,
17.287887573242188
],
[
4.849362850189209,
3.90281343460083,
20.468185424804688
],
[
11.345190048217773,
0.21807780861854553,
13.434880256652832
],
[
12.211410522460938,
1.351006269454956,
18.0235595703125
],
[
5.715583324432373,
2.7698848247528076,
15.87950611114502
],
[
0.7802442312240601,
6.89077615737915,
20.68639373779297
],
[
7.276071548461914,
5.471897602081299,
14.84326171875
],
[
5.116765022277832,
5.123268127441406,
15.829776763916016
],
[
11.612591743469238,
7.239405632019043,
19.699878692626953
],
[
7.874889850616455,
3.1185142993927,
14.892991065979004
],
[
1.3790626525878906,
1.0023767948150635,
19.010074615478516
],
[
8.775818824768066,
6.6797308921813965,
16.145103454589844
],
[
2.2799911499023438,
5.6829423904418945,
19.384552001953125
],
[
4.215836048126221,
1.5620514154434204,
14.577664375305176
],
[
10.711663246154785,
2.558839797973633,
19.325401306152344
],
[
7.084973335266113,
6.285567283630371,
20.673463821411133
],
[
0.589146077632904,
6.07710599899292,
14.85619068145752
],
[
5.906681537628174,
1.9562149047851562,
18.036487579345703
],
[
12.402508735656738,
2.1646761894226074,
15.866576194763184
],
[
11.735610961914062,
5.610474586486816,
20.077226638793945
],
[
11.776087760925293,
4.947258949279785,
20.78391456604004
]
] |
[
true,
true,
true
] |
HGa4K12OS12
|
Ga4HK12OS12
|
A12B12C4DE
|
[
"Ga",
"H",
"K",
"O",
"S"
] |
[
0.13333333333333333,
0.03333333333333333,
0.4,
0.03333333333333333,
0.4
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
31,
31,
31,
31,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
1
] | 30
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_10972",
"ocp10k_35915",
"ocp100k_125915",
"ocp100k_100972",
"ocp_all_486243",
"ocp_all_461300"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000001042717355320127184
|
10000010427173553201271841169129989327218478823508652762089177602409570616092547015732395716209612383099445633078909935639332460374527022169770938235216403
| 2025-04-16T17:50:51
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 5.264821
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4286370462017747367061688
|
4286370462017747367061688561365508347273441885473665153509372180120055954066260223684076911470927853594848998363111936791128833807720581758174297618756174
|
826308454475439434065718431833338323280341800794734225903950837798393537073114123145057674007020682812451451580658488831136395387188347524222306923141367
|
[
[
8.486248970031738,
0,
0
],
[
4.243124485015869,
7.349307537078857,
0
],
[
0,
0,
31.180471420288086
]
] |
[
[
8.486248970031738,
4.899538040161133,
12.991863250732422
],
[
0,
0,
19.920856475830078
],
[
4.243124485015869,
2.4497690200805664,
16.45635986328125
],
[
6.364686965942383,
6.124423027038574,
16.45635986328125
],
[
6.364686965942383,
1.2248846292495728,
12.991863250732422
],
[
2.1215622425079346,
3.6746537685394287,
19.920856475830078
],
[
8.486248970031738,
2.4497690200805664,
16.45635986328125
],
[
4.243124485015869,
4.899538040161133,
12.991863250732422
],
[
4.243124485015869,
0,
19.920856475830078
],
[
10.607810974121094,
6.124423027038574,
16.45635986328125
],
[
2.1215622425079346,
1.2248846292495728,
12.991863250732422
],
[
6.364686965942383,
3.6746537685394287,
19.920856475830078
],
[
8.486248970031738,
4.899538040161133,
16.908977508544922
],
[
0,
0,
13.444479942321777
],
[
4.243124485015869,
2.4497690200805664,
20.37347412109375
],
[
6.364686965942383,
0.018437059596180916,
18.61515235900879
],
[
2.1215622425079346,
2.4682061672210693,
15.150654792785645
],
[
6.364686965942383,
4.917975425720215,
11.686158180236816
],
[
5.287938594818115,
5.5027618408203125,
18.61515235900879
],
[
5.287938594818115,
0.6032237410545349,
15.150654792785645
],
[
9.531063079833984,
3.052992820739746,
11.686158180236816
],
[
1.0767481327056885,
1.828108310699463,
18.61515235900879
],
[
5.319872856140137,
4.277877330780029,
15.150654792785645
],
[
9.562997817993164,
6.727646827697754,
11.686158180236816
],
[
8.486248970031738,
4.899538040161133,
19.468238830566406
],
[
0,
0,
16.003742218017578
],
[
4.243124485015869,
2.4497690200805664,
12.53924560546875
],
[
6.364686965942383,
2.4313321113586426,
17.76206398010254
],
[
10.60781192779541,
4.881101131439209,
14.297567367553711
],
[
6.364686965942383,
7.330870151519775,
10.833070755004883
],
[
3.198310375213623,
4.296314239501953,
17.76206398010254
],
[
7.441434860229492,
6.746083736419678,
14.297567367553711
],
[
7.441434860229492,
1.8465453386306763,
10.833070755004883
],
[
3.1663763523101807,
0.6216607689857483,
17.76206398010254
],
[
7.409501075744629,
3.071429967880249,
14.297567367553711
],
[
11.652626037597656,
5.5211992263793945,
10.833070755004883
],
[
6.058689117431641,
3.1784558296203613,
21.39588165283203
],
[
6.267563819885254,
4.505270004272461,
21.665761947631836
],
[
5.369074821472168,
2.6048314571380615,
22.431394577026367
],
[
7.2654242515563965,
2.547459363937378,
21.24576759338379
]
] |
[
true,
true,
true
] |
NNi12O3Se24
|
NNi12O3Se24
|
A24B12C3D
|
[
"N",
"Ni",
"O",
"Se"
] |
[
0.025,
0.3,
0.075,
0.6
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
7,
8,
8,
8
] | 40
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_11634",
"ocp10k_36577",
"ocp100k_126577",
"ocp100k_101634",
"ocp_all_486905",
"ocp_all_461962"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000003939809546690032439
|
10000039398095466900324390637358113644243188265156285727849847605095778967066507064701706465499629162920674537913943341803769078657202241704069972688567282
| 2025-04-17T17:35:57
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.151932
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1301580230831938338965162
|
13015802308319383389651620260484492165970543673105640430577441289552564706512005231751419616438972842483294704611009321142675179330837465693714235878845531
|
2571180179315972337504212461273908580553287775457858604374993252704099553766062152952715329498433943476223240210378834202744328990141108759629468723274866
|
[
[
11.22944450378418,
0,
0.6623522043228149
],
[
3.7097361087799072,
10.208016395568848,
0.7872488498687744
],
[
0,
0,
31.840848922729492
]
] |
[
[
0.4422018229961395,
0.7018011212348938,
20.363704681396484
],
[
2.5026040077209473,
0.19140031933784485,
17.272727966308594
],
[
2.6747257709503174,
4.785007953643799,
14.35459041595459
],
[
2.297069787979126,
5.805809497833252,
20.757328033447266
],
[
4.357471942901611,
5.295408725738525,
17.666351318359375
],
[
4.5295939445495605,
9.889016151428223,
14.748214721679688
],
[
4.185349941253662,
0.7018011212348938,
20.584487915039062
],
[
6.245752334594727,
0.19140031933784485,
17.493511199951172
],
[
6.417874336242676,
4.785007953643799,
14.575374603271484
],
[
6.040218353271484,
5.805809497833252,
20.978113174438477
],
[
8.10062026977539,
5.295408725738525,
17.887136459350586
],
[
8.27274227142334,
9.889016151428223,
14.968998908996582
],
[
7.928498268127441,
0.7018011212348938,
20.805273056030273
],
[
9.988900184631348,
0.19140031933784485,
17.71429443359375
],
[
10.161022186279297,
4.785007953643799,
14.796158790588379
],
[
9.783366203308105,
5.805809497833252,
21.198896408081055
],
[
11.843768119812012,
5.295408725738525,
18.107919692993164
],
[
12.015890121459961,
9.889016151428223,
15.189783096313477
],
[
7.870893478393555,
2.1347603797912598,
21.822633743286133
],
[
7.854045867919922,
3.65098237991333,
21.716861724853516
],
[
2.399837017059326,
2.9986050128936768,
19.01502799987793
],
[
4.460238933563232,
2.488204002380371,
15.924051284790039
],
[
2.7774930000305176,
1.9778032302856445,
12.612289428710938
],
[
4.25470495223999,
8.10261344909668,
19.40865135192871
],
[
6.315107345581055,
7.592212200164795,
16.31767463684082
],
[
4.632360935211182,
7.081811428070068,
13.005914688110352
],
[
6.1429853439331055,
2.9986050128936768,
19.235811233520508
],
[
8.203387260437012,
2.488204002380371,
16.144834518432617
],
[
6.520641326904297,
1.9778032302856445,
12.833073616027832
],
[
7.9978532791137695,
8.10261344909668,
19.629436492919922
],
[
10.058255195617676,
7.592212200164795,
16.53845977783203
],
[
8.375509262084961,
7.081811428070068,
13.22669792175293
],
[
9.886133193969727,
2.9986050128936768,
19.45659637451172
],
[
11.946535110473633,
2.488204002380371,
16.365619659423828
],
[
10.263789176940918,
1.9778032302856445,
13.053857803344727
],
[
11.74100112915039,
8.10261344909668,
19.8502197265625
],
[
13.801403999328613,
7.592212200164795,
16.75924301147461
],
[
12.118657112121582,
7.081811428070068,
13.447482109069824
],
[
4.345938682556152,
4.064682483673096,
17.861888885498047
],
[
4.196883678436279,
1.9325273036956787,
20.38895034790039
],
[
2.6631925106048584,
3.554281711578369,
14.550127029418945
],
[
2.5141372680664062,
1.4221265316009521,
17.077190399169922
],
[
4.723594665527344,
3.0438809394836426,
11.459150314331055
],
[
0.8313912749290466,
0.911725640296936,
13.765429496765137
],
[
6.200806617736816,
9.16869068145752,
18.255512237548828
],
[
6.051751613616943,
7.036535739898682,
20.782575607299805
],
[
4.518060684204102,
8.658289909362793,
14.943751335144043
],
[
4.36900520324707,
6.526134967803955,
17.470813751220703
],
[
6.578462600708008,
8.147889137268066,
11.852775573730469
],
[
2.6862592697143555,
6.0157341957092285,
14.159053802490234
],
[
8.089086532592773,
4.064682483673096,
18.082672119140625
],
[
7.9400315284729,
1.9325273036956787,
20.6097354888916
],
[
6.406340599060059,
3.554281711578369,
14.77091121673584
],
[
6.2572855949401855,
1.4221265316009521,
17.2979736328125
],
[
8.466742515563965,
3.0438809394836426,
11.67993450164795
],
[
4.574539661407471,
0.911725640296936,
13.986213684082031
],
[
9.943954467773438,
9.16869068145752,
18.47629737854004
],
[
9.794899940490723,
7.036535739898682,
21.003358840942383
],
[
8.261208534240723,
8.658289909362793,
15.164535522460938
],
[
8.112154006958008,
6.526134967803955,
17.691598892211914
],
[
10.321611404418945,
8.147889137268066,
12.073558807373047
],
[
6.429407596588135,
6.0157341957092285,
14.379837989807129
],
[
11.832235336303711,
4.064682483673096,
18.303457260131836
],
[
11.68317985534668,
1.9325273036956787,
20.83051872253418
],
[
10.14948844909668,
3.554281711578369,
14.991695404052734
],
[
10.000433921813965,
1.4221265316009521,
17.51875877380371
],
[
12.209891319274902,
3.0438809394836426,
11.900718688964844
],
[
8.31768798828125,
0.911725640296936,
14.206997871398926
],
[
13.687103271484375,
9.16869068145752,
18.697080612182617
],
[
13.538047790527344,
7.036535739898682,
21.224143981933594
],
[
12.00435733795166,
8.658289909362793,
15.385319709777832
],
[
11.855301856994629,
6.526134967803955,
17.912382125854492
],
[
14.064759254455566,
8.147889137268066,
12.294342994689941
],
[
10.172555923461914,
6.0157341957092285,
14.600622177124023
],
[
7.801707744598389,
4.076329231262207,
22.697290420532227
],
[
7.001687049865723,
3.959381580352783,
21.14828872680664
],
[
8.7468843460083,
3.9845120906829834,
21.23055076599121
],
[
7.8197808265686035,
1.5113543272018433,
23.097448348999023
]
] |
[
true,
true,
true
] |
C20H3Ca18N36O
|
C20Ca18H3N36O
|
A36B20C18D3E
|
[
"C",
"Ca",
"H",
"N",
"O"
] |
[
0.2564102564102564,
0.23076923076923078,
0.038461538461538464,
0.46153846153846156,
0.01282051282051282
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
1,
1,
1,
8
] | 78
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_10170",
"ocp10k_35113",
"ocp100k_125113",
"ocp100k_100170",
"ocp_all_485441",
"ocp_all_460498"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000261444340247672610836
|
10002614443402476726108367809871732476165849604647397760467404935357022284718506269341014796023829670108698424635043139268210099499695408369015024826589143
| 2025-04-16T16:07:38
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.380592
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1531530281995937423890286
|
1531530281995937423890286417504256511437159129861315324891091688358669156403336472662673627199396988611681436196980502248654216399009178405535695133533317
|
156412194874455364307621243076917427319062928536385317195104327783878168620203539506123947509876714167700583732919540644639840339622438177944365295259969
|
[
[
12.631811141967773,
0,
0
],
[
6.315905570983887,
6.315905570983887,
4.383344650268555
],
[
0,
0,
35.06675720214844
]
] |
[
[
12.814799308776855,
1.172646164894104,
15.845211029052734
],
[
6.132917881011963,
5.143259525299072,
20.22855567932129
],
[
13.804457664489746,
6.132917881011963,
20.043424606323242
],
[
5.143259525299072,
0.18298770487308502,
15.660079002380371
],
[
12.936524391174316,
2.4511446952819824,
17.935447692871094
],
[
6.01119327545166,
3.8647611141204834,
17.935447692871094
],
[
15.082956314086914,
6.01119327545166,
17.953187942504883
],
[
3.8647611141204834,
0.30471271276474,
13.569843292236328
],
[
6.498893737792969,
1.172646164894104,
18.036884307861328
],
[
12.448823928833008,
5.143259525299072,
18.036884307861328
],
[
7.488552093505859,
6.132917881011963,
17.85175132751465
],
[
11.459165573120117,
0.18298770487308502,
13.468406677246094
],
[
6.6206183433532715,
2.4511446952819824,
15.7437744140625
],
[
12.327098846435547,
3.8647611141204834,
20.127119064331055
],
[
8.767050743103027,
6.01119327545166,
20.144861221313477
],
[
10.18066692352295,
0.30471271276474,
15.761515617370605
],
[
12.814799308776855,
1.172646164894104,
20.22855567932129
],
[
6.132917881011963,
5.143259525299072,
24.611900329589844
],
[
13.804457664489746,
6.132917881011963,
24.426769256591797
],
[
5.143259525299072,
0.18298770487308502,
20.043424606323242
],
[
12.936524391174316,
2.4511446952819824,
22.31879234313965
],
[
6.01119327545166,
3.8647611141204834,
22.31879234313965
],
[
15.082956314086914,
6.01119327545166,
22.336532592773438
],
[
3.8647611141204834,
0.30471271276474,
17.953187942504883
],
[
6.498893737792969,
1.172646164894104,
22.420228958129883
],
[
12.448823928833008,
5.143259525299072,
22.420228958129883
],
[
7.488552093505859,
6.132917881011963,
22.235095977783203
],
[
11.459165573120117,
0.18298770487308502,
17.85175132751465
],
[
6.6206183433532715,
2.4511446952819824,
20.127119064331055
],
[
12.327098846435547,
3.8647611141204834,
24.51046371459961
],
[
8.767050743103027,
6.01119327545166,
24.52820587158203
],
[
10.18066692352295,
0.30471271276474,
20.144861221313477
],
[
4.224634170532227,
2.5037472248077393,
19.132522583007812
],
[
14.72308349609375,
3.8121585845947266,
19.132522583007812
],
[
2.5037472248077393,
2.0912718772888184,
16.756113052368164
],
[
16.4439697265625,
4.224634170532227,
16.756113052368164
],
[
10.540539741516113,
2.5037472248077393,
16.94084930419922
],
[
8.407177925109863,
3.8121585845947266,
16.94084930419922
],
[
8.819652557373047,
2.0912718772888184,
18.947786331176758
],
[
10.128064155578613,
4.224634170532227,
18.947784423828125
],
[
4.224634170532227,
2.5037472248077393,
23.515867233276367
],
[
14.72308349609375,
3.8121585845947266,
23.515867233276367
],
[
2.5037472248077393,
2.0912718772888184,
21.13945770263672
],
[
16.4439697265625,
4.224634170532227,
21.13945770263672
],
[
10.540539741516113,
2.5037472248077393,
21.324193954467773
],
[
8.407177925109863,
3.8121585845947266,
21.324193954467773
],
[
8.819652557373047,
2.0912718772888184,
23.331130981445312
],
[
10.128064155578613,
4.224634170532227,
23.331130981445312
],
[
4.776461124420166,
2.1254043579101562,
16.924671173095703
],
[
14.171256065368652,
4.1905012130737305,
16.924671173095703
],
[
2.1254045963287354,
1.5394444465637207,
14.580618858337402
],
[
16.82231330871582,
4.776461124420166,
18.963964462280273
],
[
11.092367172241211,
2.1254043579101562,
19.116344451904297
],
[
7.855350494384766,
4.1905012130737305,
19.116344451904297
],
[
8.441309928894043,
1.5394444465637207,
16.77229118347168
],
[
10.506406784057617,
4.776461124420166,
16.77229118347168
],
[
4.776461124420166,
2.1254043579101562,
21.308015823364258
],
[
14.171256065368652,
4.1905012130737305,
21.308015823364258
],
[
2.1254045963287354,
1.5394444465637207,
18.963964462280273
],
[
16.82231330871582,
4.776461124420166,
23.347309112548828
],
[
11.092367172241211,
2.1254043579101562,
23.49968910217285
],
[
7.855350494384766,
4.1905012130737305,
23.49968910217285
],
[
8.441309928894043,
1.5394444465637207,
21.155635833740234
],
[
10.506406784057617,
4.776461124420166,
21.155635833740234
],
[
8.226335525512695,
3.2728846073150635,
26.058687210083008
],
[
8.248564720153809,
2.5103397369384766,
24.743989944458008
],
[
8.23918628692627,
5.662846088409424,
26.05430030822754
],
[
8.235713958740234,
0.12037838250398636,
24.748374938964844
],
[
8.204933166503906,
2.7396934032440186,
26.986129760742188
],
[
8.233970642089844,
4.692861557006836,
26.056081771850586
],
[
8.24092960357666,
1.0903626680374146,
24.74659538269043
]
] |
[
true,
true,
true
] |
C2H3Fe32Ni16O2P16
|
C2Fe32H3Ni16O2P16
|
A32B16C16D3E2F2
|
[
"C",
"Fe",
"H",
"Ni",
"O",
"P"
] |
[
0.028169014084507043,
0.4507042253521127,
0.04225352112676056,
0.22535211267605634,
0.028169014084507043,
0.22535211267605634
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
6,
6,
1,
1,
1,
8,
8
] | 71
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_30417",
"ocp10k_55360",
"ocp100k_145360",
"ocp100k_120417",
"ocp_all_480745",
"ocp_all_505688"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000116141891903668505497
|
10001161418919036685054978872388544457844825196074157049168803980319778917339194430009101004438095453937982506330527168326840725152053689174898391115094612
| 2025-04-16T21:51:46
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.612473
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6541567694475583392133989
|
6541567694475583392133989901126063278168923544301211699857511598251513026242296666422695690072616068187202104887015567222213591030404340921191509129567591
|
3995511999055762145032263473960362177813051475707624293520548941789516275388533988502240511307635577813225101872469824766297020048641103662225322387423439
|
[
[
8.74350643157959,
0,
0
],
[
0,
13.648242950439453,
2.62660551071167
],
[
0,
0,
31.519268035888672
]
] |
[
[
4.890615940093994,
7.582357406616211,
12.695260047912598
],
[
4.890615940093994,
3.032942771911621,
15.321866035461426
],
[
4.890615940093994,
12.1317720413208,
15.321866035461426
],
[
3.8528902530670166,
10.615300178527832,
12.695260047912598
],
[
3.8528902530670166,
6.065885543823242,
15.321866035461426
],
[
3.8528902530670166,
1.5164713859558105,
12.695260047912598
],
[
0.5188629031181335,
10.615300178527832,
12.695260047912598
],
[
0.5188629031181335,
6.065885543823242,
15.321866035461426
],
[
0.5188629031181335,
1.5164713859558105,
12.695260047912598
],
[
8.22464370727539,
7.582357406616211,
12.695260047912598
],
[
8.22464370727539,
3.032942771911621,
15.321866035461426
],
[
8.22464370727539,
12.1317720413208,
15.321866035461426
],
[
4.890615940093994,
7.582357406616211,
17.948471069335938
],
[
4.890615940093994,
3.032942771911621,
20.575077056884766
],
[
4.890615940093994,
12.1317720413208,
20.575077056884766
],
[
3.8528902530670166,
10.615300178527832,
17.948471069335938
],
[
3.8528902530670166,
6.065885543823242,
20.575077056884766
],
[
3.8528902530670166,
1.5164713859558105,
17.948471069335938
],
[
0.5188629031181335,
10.615300178527832,
17.948471069335938
],
[
0.5188629031181335,
6.065885543823242,
20.575077056884766
],
[
0.5188629031181335,
1.5164713859558105,
17.948471069335938
],
[
8.22464370727539,
7.582357406616211,
17.948471069335938
],
[
8.22464370727539,
3.032942771911621,
20.575077056884766
],
[
8.22464370727539,
12.1317720413208,
20.575077056884766
],
[
4.371753215789795,
9.098828315734863,
15.321866035461426
],
[
4.371753215789795,
4.549414157867432,
12.695260047912598
],
[
4.371753215789795,
0,
15.321866035461426
],
[
0,
9.098828315734863,
15.321866035461426
],
[
0,
4.549414157867432,
12.695260047912598
],
[
0,
0,
15.321866035461426
],
[
4.371753215789795,
9.098828315734863,
20.575077056884766
],
[
4.371753215789795,
4.549414157867432,
17.948471069335938
],
[
4.371753215789795,
0,
20.575077056884766
],
[
0,
9.098828315734863,
20.575077056884766
],
[
0,
4.549414157867432,
17.948471069335938
],
[
0,
0,
20.575077056884766
],
[
6.557629585266113,
12.11623764038086,
17.948471069335938
],
[
6.557629585266113,
7.566823482513428,
15.321866035461426
],
[
6.557629585266113,
3.017409086227417,
12.695261001586914
],
[
6.557629585266113,
9.864831924438477,
16.648622512817383
],
[
6.557629585266113,
5.3154168128967285,
14.022016525268555
],
[
6.557629585266113,
0.7660027146339417,
11.395410537719727
],
[
6.557629585266113,
9.864831924438477,
13.995110511779785
],
[
6.557629585266113,
5.3154168128967285,
16.621715545654297
],
[
6.557629585266113,
0.7660027146339417,
13.995110511779785
],
[
2.1858766078948975,
6.081419944763184,
12.695260047912598
],
[
2.1858766078948975,
1.5320054292678833,
15.321866035461426
],
[
2.1858766078948975,
10.630833625793457,
15.321866035461426
],
[
2.1858766078948975,
8.332825660705566,
13.995110511779785
],
[
2.1858766078948975,
3.7834115028381348,
11.368504524230957
],
[
2.1858766078948975,
12.882240295410156,
16.621715545654297
],
[
2.1858766078948975,
8.332825660705566,
16.648622512817383
],
[
2.1858766078948975,
3.7834115028381348,
14.022015571594238
],
[
2.1858766078948975,
12.882240295410156,
14.022016525268555
],
[
6.557629585266113,
12.11623764038086,
23.201683044433594
],
[
6.557629585266113,
7.566823482513428,
20.575077056884766
],
[
6.557629585266113,
3.017409086227417,
17.948471069335938
],
[
6.557629585266113,
9.864831924438477,
21.901832580566406
],
[
6.557629585266113,
5.3154168128967285,
19.275226593017578
],
[
6.557629585266113,
0.7660027146339417,
16.648622512817383
],
[
6.557629585266113,
9.864831924438477,
19.248321533203125
],
[
6.557629585266113,
5.3154168128967285,
21.874927520751953
],
[
6.557629585266113,
0.7660027146339417,
19.248321533203125
],
[
2.1858766078948975,
6.081419944763184,
17.948471069335938
],
[
2.1858766078948975,
1.5320054292678833,
20.575077056884766
],
[
2.1858766078948975,
10.630833625793457,
20.575077056884766
],
[
2.1858766078948975,
8.332825660705566,
19.248321533203125
],
[
2.1858766078948975,
3.7834115028381348,
16.621715545654297
],
[
2.1858766078948975,
12.882240295410156,
21.874927520751953
],
[
2.1858766078948975,
8.332825660705566,
21.901832580566406
],
[
2.1858766078948975,
3.7834115028381348,
19.275226593017578
],
[
2.1858766078948975,
12.882240295410156,
19.275226593017578
],
[
4.548492908477783,
11.299917221069336,
24.387474060058594
],
[
4.078878402709961,
10.629868507385254,
23.22691535949707
],
[
4.682249069213867,
12.763818740844727,
24.387474060058594
],
[
4.900886058807373,
10.529657363891602,
25.588897705078125
],
[
5.046945571899414,
13.088627815246582,
25.339523315429688
],
[
3.7275004386901855,
13.209185600280762,
24.200380325317383
],
[
5.369656085968018,
13.059142112731934,
23.62251853942871
],
[
5.23199987411499,
11.197635650634766,
26.356407165527344
],
[
5.6846513748168945,
9.840331077575684,
25.353439331054688
],
[
4.0424957275390625,
9.990374565124512,
25.93130111694336
],
[
3.625800132751465,
9.983412742614746,
22.107221603393555
]
] |
[
true,
true,
true
] |
C2H6Co12Mo36N2OZr24
|
C2Co12H6Mo36N2OZr24
|
A36B24C12D6E2F2G
|
[
"C",
"Co",
"H",
"Mo",
"N",
"O",
"Zr"
] |
[
0.024096385542168676,
0.14457831325301204,
0.07228915662650602,
0.43373493975903615,
0.024096385542168676,
0.012048192771084338,
0.2891566265060241
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
7,
7,
6,
6,
1,
1,
1,
1,
1,
1,
8
] | 83
| 7
| 0
|
[
0,
0,
0
] |
[
"ocp10k_4023",
"ocp100k_4023",
"ocp_all_4023"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000147226149999010367256
|
1000147226149999010367256240438481537999724801906862517623749067492521018885717429512393865318803176187543974744210442911153987204449279092681881387190852
| 2025-04-16T16:33:27
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.916592
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1075618058544519263922253
|
10756180585445192639222536590225033821172099093052911006758798345696232071924240174573884177556117622727138338738004730060245301524910416549683267887071182
|
1833171226005584712248139607664788164279126076538125671556294218921852316752167963846425014275618577377088196666608385662087589554903817485924868439396032
|
[
[
15.824259757995605,
0,
0.37520673871040344
],
[
0.14682736992835999,
10.397510528564453,
-1.7587840557098389
],
[
0,
0,
30.92331314086914
]
] |
[
[
4.577721118927002,
2.5262715816497803,
11.48585319519043
],
[
5.085766315460205,
5.395833969116211,
10.592342376708984
],
[
5.11926794052124,
8.396209716796875,
11.45743179321289
],
[
4.691046714782715,
9.923406600952148,
8.861979484558105
],
[
3.714909791946411,
3.6815505027770996,
14.705511093139648
],
[
4.222954750061035,
6.551113128662109,
13.81200122833252
],
[
4.25645637512207,
9.551487922668457,
14.67708969116211
],
[
3.681408166885376,
0.6811751127243042,
13.840421676635742
],
[
2.8520984649658203,
4.83682918548584,
17.925168991088867
],
[
3.3601434230804443,
7.70639181137085,
17.031660079956055
],
[
3.2468178272247314,
0.3092567026615143,
19.655532836914062
],
[
2.818596601486206,
1.836454153060913,
17.06007957458496
],
[
12.489850997924805,
2.5262715816497803,
11.673456192016602
],
[
12.997896194458008,
5.395833969116211,
10.779945373535156
],
[
13.031397819519043,
8.396209716796875,
11.645034790039062
],
[
12.60317611694336,
9.923406600952148,
9.049582481384277
],
[
11.627039909362793,
3.6815505027770996,
14.89311408996582
],
[
12.13508415222168,
6.551113128662109,
13.999604225158691
],
[
12.168585777282715,
9.551487922668457,
14.864693641662598
],
[
11.593538284301758,
0.6811751127243042,
14.02802562713623
],
[
10.764227867126465,
4.83682918548584,
18.11277198791504
],
[
11.272273063659668,
7.70639181137085,
17.219263076782227
],
[
11.158946990966797,
0.3092567026615143,
19.843135833740234
],
[
10.73072624206543,
1.836454153060913,
17.247684478759766
],
[
6.230238437652588,
0.5526126027107239,
12.636886596679688
],
[
3.433248996734619,
7.369493007659912,
9.44130802154541
],
[
2.2436180114746094,
0.9427284598350525,
11.42856216430664
],
[
7.419869422912598,
6.979377269744873,
10.649633407592773
],
[
6.072173118591309,
4.396836757659912,
13.147849082946777
],
[
2.7285027503967285,
4.680547714233398,
12.150004386901855
],
[
5.367426872253418,
1.7078917026519775,
15.856545448303223
],
[
2.5704376697540283,
8.524771690368652,
12.660966873168945
],
[
1.3808066844940186,
2.0980074405670166,
14.64822006225586
],
[
6.557057857513428,
8.134655952453613,
13.869291305541992
],
[
5.209361553192139,
5.5521159172058105,
16.367507934570312
],
[
1.8656915426254272,
5.835826873779297,
15.369662284851074
],
[
4.504615783691406,
2.863170623779297,
19.076204299926758
],
[
1.707626223564148,
9.68005084991455,
15.880624771118164
],
[
0.5179953575134277,
3.253286361694336,
17.867877960205078
],
[
5.694246768951416,
9.289935111999512,
17.08894920349121
],
[
4.346550464630127,
6.707394599914551,
19.58716583251953
],
[
1.0028800964355469,
6.991105556488037,
18.58932113647461
],
[
14.14236831665039,
0.5526126027107239,
12.824490547180176
],
[
11.345378875732422,
7.369493007659912,
9.628911018371582
],
[
10.155747413635254,
0.9427284598350525,
11.616165161132812
],
[
15.331998825073242,
6.979377269744873,
10.837236404418945
],
[
13.984302520751953,
4.396836757659912,
13.335453033447266
],
[
10.640632629394531,
4.680547714233398,
12.337607383728027
],
[
13.279556274414062,
1.7078917026519775,
16.04414939880371
],
[
10.48256778717041,
8.524771690368652,
12.848569869995117
],
[
9.292936325073242,
2.0980074405670166,
14.835824012756348
],
[
14.46918773651123,
8.134655952453613,
14.05689525604248
],
[
13.121491432189941,
5.5521159172058105,
16.555110931396484
],
[
9.77782154083252,
5.835826873779297,
15.557266235351562
],
[
12.41674518585205,
2.863170623779297,
19.26380729675293
],
[
9.619755744934082,
9.68005084991455,
16.068227767944336
],
[
8.43012523651123,
3.253286361694336,
18.055482864379883
],
[
13.606376647949219,
9.289935111999512,
17.276554107666016
],
[
12.25868034362793,
6.707394599914551,
19.774770736694336
],
[
8.915009498596191,
6.991105556488037,
18.77692413330078
],
[
10.285407066345215,
2.8305563926696777,
19.453369140625
],
[
9.95462417602539,
3.7502143383026123,
19.88892936706543
],
[
9.457419395446777,
2.3384592533111572,
18.987348556518555
],
[
10.691448211669922,
2.2001142501831055,
20.21663475036621
],
[
11.038182258605957,
3.0334506034851074,
18.720523834228516
]
] |
[
true,
true,
true
] |
CH4Ta24Te36
|
CH4Ta24Te36
|
A36B24C4D
|
[
"C",
"H",
"Ta",
"Te"
] |
[
0.015384615384615385,
0.06153846153846154,
0.36923076923076925,
0.5538461538461539
] |
[
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
73,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
6,
1,
1,
1,
1
] | 65
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_6772",
"ocp100k_6772",
"ocp_all_6772"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000121758932348937957110
|
10001217589323489379571101134954059689981313093620070117693648603971850214151853121440557492143647470868200322548772395794280952540471017234827180984377711
| 2025-04-16T17:52:40
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 4.062932
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1152117995044305145531946
|
11521179950443051455319460393013993953766899790867394424499036531041097378896829145942760716925566863026745814832176561800013074594154535710555589392913840
|
8688949917634910232510287635067963698287881075869034490787918487055438591089565917362481730374298737150028060595797360321804799979869179225299892318810015
|
[
[
10.07485294342041,
0,
-1.0666054487228394
],
[
-1.9833600521087646,
21.003324508666992,
-3.54624605178833
],
[
0,
0,
33.323970794677734
]
] |
[
[
7.785576820373535,
9.001424789428711,
11.847648620605469
],
[
7.688835144042969,
12.75413990020752,
11.83703899383545
],
[
5.982321739196777,
14.70020580291748,
8.702909469604492
],
[
0.20820392668247223,
12.787761688232422,
11.17332935333252
],
[
3.3880996704101562,
14.666583061218262,
10.43322467803955
],
[
5.885579586029053,
18.45292091369629,
8.692299842834473
],
[
7.772197723388672,
1.202311396598816,
12.227935791015625
],
[
7.88231897354126,
5.248709678649902,
11.858258247375488
],
[
0.2915666401386261,
1.2359334230422974,
11.564227104187012
],
[
3.4714622497558594,
3.1147549152374268,
10.824121475219727
],
[
-0.4726415276527405,
11.101757049560547,
15.678705215454102
],
[
-0.5693835020065308,
14.854472160339355,
15.668095588684082
],
[
7.798956394195557,
16.800537109375,
11.467360496520996
],
[
2.024838447570801,
14.888093948364258,
13.937780380249023
],
[
5.2047343254089355,
16.766916275024414,
13.197675704956055
],
[
7.702214241027832,
20.553253173828125,
11.456750869750977
],
[
9.58883285522461,
3.3026437759399414,
14.992387771606445
],
[
-0.37589967250823975,
7.349041938781738,
15.689314842224121
],
[
2.108201265335083,
3.336265802383423,
14.328678131103516
],
[
5.288096904754639,
5.215087413787842,
13.58857250213623
],
[
1.343993067741394,
13.202089309692383,
18.443157196044922
],
[
1.2472511529922485,
16.954803466796875,
18.432546615600586
],
[
-0.4592624008655548,
18.900869369506836,
15.298417091369629
],
[
3.84147310256958,
16.988426208496094,
16.702232360839844
],
[
7.021368980407715,
18.86724853515625,
15.962126731872559
],
[
1.4273557662963867,
1.6502611637115479,
18.83405303955078
],
[
1.3306138515472412,
5.402976036071777,
18.823444366455078
],
[
1.4407349824905396,
9.449374198913574,
18.453765869140625
],
[
3.9248359203338623,
5.436598300933838,
17.093130111694336
],
[
7.104731559753418,
7.315419673919678,
16.353023529052734
],
[
2.74815034866333,
9.001424789428711,
12.380950927734375
],
[
0.8481531143188477,
18.45292091369629,
9.225602149963379
],
[
4.564785003662109,
11.101757049560547,
15.145401954650879
],
[
2.664787769317627,
20.553253173828125,
11.9900541305542
],
[
6.381419658660889,
13.202089309692383,
17.909852981567383
],
[
6.464782238006592,
1.6502611637115479,
18.300750732421875
],
[
4.040170669555664,
16.526111602783203,
8.591917991638184
],
[
-0.4438672661781311,
10.928234100341797,
13.014636039733887
],
[
7.784589767456055,
16.61516761779785,
8.840641975402832
],
[
5.886566638946533,
10.839178085327148,
11.699305534362793
],
[
0.9722123742103577,
14.520369529724121,
9.354893684387207
],
[
2.624091148376465,
12.933975219726562,
12.251659393310547
],
[
5.927438259124756,
14.756396293640137,
11.473280906677246
],
[
7.74371862411499,
12.697948455810547,
9.066667556762695
],
[
5.9401679039001465,
7.074615478515625,
11.74726676940918
],
[
7.730988502502441,
20.379730224609375,
8.792681694030762
],
[
-0.39026597142219543,
7.163671016693115,
13.062596321105957
],
[
3.986569404602051,
20.290674209594727,
8.543956756591797
],
[
2.8722097873687744,
5.068873405456543,
12.510242462158203
],
[
2.707453966140747,
1.3821473121643066,
12.642557144165039
],
[
6.010800838470459,
3.20456862449646,
11.864177703857422
],
[
9.643715858459473,
3.2464523315429688,
12.222016334533691
],
[
5.856805324554443,
18.62644386291504,
11.356369018554688
],
[
1.3727673292160034,
13.028566360473633,
15.77908706665039
],
[
-0.4736286699771881,
18.715499877929688,
12.671698570251465
],
[
7.7032012939453125,
12.939510345458984,
14.463757514953613
],
[
2.788846969604492,
16.62070083618164,
12.119344711303711
],
[
4.440725803375244,
15.034307479858398,
15.016111373901367
],
[
7.744072914123535,
16.85672950744629,
14.23773193359375
],
[
-0.5145001411437988,
14.798280715942383,
12.897724151611328
],
[
7.756802558898926,
9.174947738647461,
14.511717796325684
],
[
1.456130027770996,
1.4767380952835083,
16.169984817504883
],
[
1.4263687133789062,
9.26400375366211,
15.827047348022461
],
[
7.786564350128174,
1.387682318687439,
14.854654312133789
],
[
4.688844203948975,
7.169206142425537,
15.274693489074707
],
[
4.524088382720947,
3.4824795722961426,
15.407008171081543
],
[
7.827435493469238,
5.304901123046875,
14.628629684448242
],
[
1.3854972124099731,
5.346784591674805,
16.053071975708008
],
[
7.673439979553223,
20.726776123046875,
14.120820045471191
],
[
3.1894021034240723,
15.128898620605469,
18.54353904724121
],
[
1.3430060148239136,
20.815832138061523,
15.436149597167969
],
[
-0.5550171136856079,
15.03984260559082,
18.29481315612793
],
[
4.6054816246032715,
18.72103500366211,
14.883796691894531
],
[
6.257360458374023,
17.134639739990234,
17.780561447143555
],
[
-0.5141456127166748,
18.957061767578125,
18.068788528442383
],
[
1.3021345138549805,
16.89861297607422,
15.662175178527832
],
[
-0.5014159083366394,
11.275279998779297,
18.342775344848633
],
[
3.2727646827697754,
3.577070474624634,
18.93443489074707
],
[
3.2430033683776855,
11.364336013793945,
18.59149932861328
],
[
9.603199005126953,
3.4880146980285645,
17.61910629272461
],
[
6.505478858947754,
9.269537925720215,
18.03914451599121
],
[
6.340723037719727,
5.5828118324279785,
18.171459197998047
],
[
-0.43078291416168213,
7.405233383178711,
18.459686279296875
],
[
3.202131748199463,
7.447117328643799,
18.817523956298828
],
[
2.316896677017212,
8.109028816223145,
20.127159118652344
],
[
2.280113935470581,
6.764069080352783,
20.224788665771484
],
[
2.137255907058716,
6.169922828674316,
21.45095443725586
]
] |
[
true,
true,
true
] |
Cr30K6N2OTe48
|
Cr30K6N2OTe48
|
A48B30C6D2E
|
[
"Cr",
"K",
"N",
"O",
"Te"
] |
[
0.3448275862068966,
0.06896551724137931,
0.022988505747126436,
0.011494252873563218,
0.5517241379310345
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
19,
19,
19,
19,
19,
19,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
7,
7,
8
] | 87
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_9378",
"ocp100k_9378",
"ocp_all_9378"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000164481763007591987528
|
10001644817630075919875282556669315619282094650555401819386919347486326714359041895031364643012252172469120863067488648853323332967176837019684238717923739
| 2025-04-16T21:14:40
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.060614
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1670739405807648713959265
|
1670739405807648713959265294726849980798169721909143578191935587833843508845997570304529464524743646113338770495521845380767503166110609281924469566547866
|
3623914771791209738925106637228220702753976382489565320556382438804540164633915571867738066124166823503312695992931780290825736415869819465731003270060301
|
[
[
10.124527931213379,
0,
2.7176146507263184
],
[
-3.9680752754211426,
8.037671089172363,
4.673956871032715
],
[
0,
0,
40.436744689941406
]
] |
[
[
-1.4803462028503418,
7.209666728973389,
24.335927963256836
],
[
0.5036913752555847,
3.190831184387207,
16.94435691833496
],
[
0.38615748286247253,
0.010891687124967575,
17.382230758666992
],
[
-1.5978801250457764,
4.029727458953857,
24.7738037109375
],
[
-2.83709454536438,
6.539860725402832,
19.281335830688477
],
[
-0.8530570268630981,
2.5210251808166504,
21.99894905090332
],
[
1.742905855178833,
0.6806976795196533,
22.436824798583984
],
[
-0.2411317378282547,
4.699532985687256,
19.719209671020508
],
[
3.5819177627563477,
7.209666728973389,
25.69473648071289
],
[
5.56595516204834,
3.190831184387207,
18.303163528442383
],
[
5.448421478271484,
0.010891687124967575,
18.741039276123047
],
[
3.464383840560913,
4.029727458953857,
26.132610321044922
],
[
2.2251694202423096,
6.539860725402832,
20.6401424407959
],
[
4.209207057952881,
2.5210251808166504,
23.357757568359375
],
[
6.805170059204102,
0.6806976795196533,
23.795631408691406
],
[
4.821132183074951,
4.699532985687256,
21.07801628112793
],
[
0.9920187592506409,
5.619697093963623,
25.234270095825195
],
[
2.9760563373565674,
1.6008614301681519,
17.842697143554688
],
[
-3.617376975739717e-8,
7.629114627838135,
18.82086944580078
],
[
1.9840376377105713,
3.610279083251953,
21.538482666015625
],
[
3.691986083984375,
1.9143446683883667,
20.391721725463867
],
[
1.7079485654830933,
5.933180332183838,
27.783292770385742
],
[
1.0799111127853394,
1.9143446683883667,
19.690589904785156
],
[
-0.9041264653205872,
5.933180332183838,
27.082162857055664
],
[
0.6842060089111328,
8.006856918334961,
26.381032943725586
],
[
2.668243646621704,
3.9880216121673584,
18.989459991455078
],
[
0.2760889530181885,
5.306213855743408,
22.685245513916016
],
[
2.2601265907287598,
1.287378191947937,
15.29367446899414
],
[
-2.174099922180176,
5.306213855743408,
22.027568817138672
],
[
-0.19006235897541046,
1.287378191947937,
14.63599681854248
],
[
-0.6842060685157776,
7.251372337341309,
21.369892120361328
],
[
1.299831509590149,
3.232536792755127,
24.087507247924805
],
[
6.0542826652526855,
5.619697093963623,
26.593076705932617
],
[
8.038320541381836,
1.6008614301681519,
19.201505661010742
],
[
5.0622639656066895,
7.629114627838135,
20.179676055908203
],
[
7.046301364898682,
3.610279083251953,
22.89729118347168
],
[
8.754250526428223,
1.9143446683883667,
21.75052833557129
],
[
6.770212650299072,
5.933180332183838,
29.142099380493164
],
[
6.142175197601318,
1.9143446683883667,
21.04939842224121
],
[
4.158137321472168,
5.933180332183838,
28.440969467163086
],
[
5.746469974517822,
8.006856918334961,
27.739839553833008
],
[
7.730507850646973,
3.9880216121673584,
20.348268508911133
],
[
5.338353157043457,
5.306213855743408,
24.04405403137207
],
[
7.322390556335449,
1.287378191947937,
16.652481079101562
],
[
2.8881640434265137,
5.306213855743408,
23.386375427246094
],
[
4.872201442718506,
1.287378191947937,
15.994804382324219
],
[
4.378057956695557,
7.251372337341309,
22.72869873046875
],
[
6.362095355987549,
3.232536792755127,
25.446313858032227
],
[
0.7158449292182922,
2.855548143386841,
27.070066452026367
],
[
0.9341790080070496,
2.088848352432251,
25.894948959350586
],
[
1.1448253393173218,
1.3491448163986206,
24.761207580566406
],
[
1.0847116708755493,
0.3816074728965759,
24.79523468017578
],
[
0.27324190735816956,
2.994363784790039,
29.10456085205078
],
[
-0.3359702527523041,
4.311826229095459,
28.131797790527344
],
[
1.3676875829696655,
4.219233512878418,
28.508745193481445
],
[
0.4898228943347931,
3.649244546890259,
28.286561965942383
]
] |
[
true,
true,
true
] |
CH4N2OSc16Tc32
|
CH4N2OSc16Tc32
|
A32B16C4D2EF
|
[
"C",
"H",
"N",
"O",
"Sc",
"Tc"
] |
[
0.017857142857142856,
0.07142857142857142,
0.03571428571428571,
0.017857142857142856,
0.2857142857142857,
0.5714285714285714
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
7,
7,
8,
1,
1,
1,
1,
6
] | 56
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_28479",
"ocp10k_53422",
"ocp100k_143422",
"ocp100k_118479",
"ocp_all_478807",
"ocp_all_503750"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000117078428846762783448
|
10001170784288467627834483014657419561070005118939524716051570007995644336660971188052435952309734153259588592284210065501357192440308087240222245934296295
| 2025-04-16T18:27:12
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.043424
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3465113195729779707269717
|
3465113195729779707269717910335789663486989494317049532925577388821719877856248891708338834096864991173257179217108829130062219616966443404665047371668289
|
12999181283682288291583217976790060794803289951521661647144175988218318449828886089299709047589737764982602646959572687034472626264399760714782767046392856
|
[
[
9.304835319519043,
0,
0
],
[
0,
13.447811126708984,
-1.3297826051712036
],
[
0,
0,
29.9429988861084
]
] |
[
[
3.5633018016815186,
3.7139720916748047,
18.21648597717285
],
[
1.2370929718017578,
4.93104887008667,
15.149226188659668
],
[
3.5633018016815186,
1.7928563356399536,
14.12888240814209
],
[
1.2370929718017578,
3.0099332332611084,
11.061623573303223
],
[
3.5633018016815186,
10.437877655029297,
17.551593780517578
],
[
1.2370929718017578,
11.65495491027832,
14.484334945678711
],
[
3.5633018016815186,
8.516761779785156,
13.463991165161133
],
[
1.2370929718017578,
9.73383903503418,
10.396732330322266
],
[
8.215719223022461,
3.7139720916748047,
18.21648597717285
],
[
5.889510631561279,
4.93104887008667,
15.149226188659668
],
[
8.215719223022461,
1.7928563356399536,
14.12888240814209
],
[
5.889510631561279,
3.0099332332611084,
11.061623573303223
],
[
8.215719223022461,
10.437877655029297,
17.551593780517578
],
[
5.889510631561279,
11.65495491027832,
14.484334945678711
],
[
8.215719223022461,
8.516761779785156,
13.463991165161133
],
[
5.889510631561279,
9.73383903503418,
10.396732330322266
],
[
3.4897632598876953,
6.374789714813232,
16.965938568115234
],
[
1.1635544300079346,
2.2702317237854004,
16.39977264404297
],
[
3.4897632598876953,
4.453673839569092,
12.878335952758789
],
[
1.1635544300079346,
0.34911593794822693,
12.312170028686523
],
[
3.4897632598876953,
13.098694801330566,
16.30104637145996
],
[
1.1635544300079346,
8.994136810302734,
15.734881401062012
],
[
3.4897632598876953,
11.177578926086426,
12.213444709777832
],
[
1.1635544300079346,
7.073021411895752,
11.647278785705566
],
[
8.142180442810059,
6.374789714813232,
16.965938568115234
],
[
5.815971851348877,
2.2702317237854004,
16.39977264404297
],
[
8.142180442810059,
4.453673839569092,
12.878335952758789
],
[
5.815971851348877,
0.34911593794822693,
12.312170028686523
],
[
8.142180442810059,
13.098694801330566,
16.30104637145996
],
[
5.815971851348877,
8.994136810302734,
15.734881401062012
],
[
8.142180442810059,
11.177578926086426,
12.213444709777832
],
[
5.815971851348877,
7.073021411895752,
11.647278785705566
],
[
3.5636606216430664,
7.232283115386963,
20.35846519470215
],
[
3.583164691925049,
6.142245769500732,
21.417634963989258
],
[
3.5725224018096924,
8.261759757995605,
20.65001106262207
],
[
3.570620059967041,
5.183408260345459,
20.942899703979492
],
[
4.469761848449707,
6.235728740692139,
22.00933265686035
],
[
2.722841501235962,
6.240318298339844,
22.04622459411621
],
[
3.533679485321045,
6.884385585784912,
18.98206901550293
]
] |
[
true,
true,
true
] |
C2H4Cl16In16O
|
C2Cl16H4In16O
|
A16B16C4D2E
|
[
"C",
"Cl",
"H",
"In",
"O"
] |
[
0.05128205128205128,
0.41025641025641024,
0.10256410256410256,
0.41025641025641024,
0.02564102564102564
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
6,
6,
1,
1,
1,
1,
8
] | 39
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_29597",
"ocp10k_54540",
"ocp100k_144540",
"ocp100k_119597",
"ocp_all_479925",
"ocp_all_504868"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000181899827991127018914
|
10001818998279911270189144315380517197775852324657333934641732437491887505421580105590988888803229675898180649299446060100256469159611682591410558030634135
| 2025-04-16T18:46:02
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.134953
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2124507713973710526599949
|
2124507713973710526599949287151105124750024212945494305654038320925456555051005876721458464624255166207136318900669385720293275633858560414012604923313463
|
7753366347208355563154435954396807838413319800635275256934723595082208872278539274294375971278114905238155842822309024971730844182809107023101170824662689
|
[
[
8.576390266418457,
0,
0
],
[
-4.2881951332092285,
7.427371978759766,
0
],
[
0,
0,
31.51167106628418
]
] |
[
[
2.1440975666046143,
1.2378953695297241,
16.92293357849121
],
[
4.1215283630435806e-8,
2.475790500640869,
13.421637535095215
],
[
0,
0,
20.424230575561523
],
[
-4.621528404413766e-8,
4.9515814781188965,
16.92293357849121
],
[
-2.1440975666046143,
6.189476490020752,
13.421637535095215
],
[
-2.1440975666046143,
3.713685989379883,
20.424230575561523
],
[
6.432292461395264,
1.2378953695297241,
16.92293357849121
],
[
4.2881951332092285,
2.475790500640869,
13.421637535095215
],
[
4.2881951332092285,
0,
20.424230575561523
],
[
4.2881951332092285,
4.9515814781188965,
16.92293357849121
],
[
2.1440975666046143,
6.189476490020752,
13.421637535095215
],
[
2.1440975666046143,
3.713685989379883,
20.424230575561523
],
[
4.2881951332092285,
0,
12.546313285827637
],
[
2.1440975666046143,
1.2378953695297241,
19.548906326293945
],
[
4.1215283630435806e-8,
2.475790500640869,
16.047609329223633
],
[
2.1440975666046143,
3.713685989379883,
12.546313285827637
],
[
-4.621528404413766e-8,
4.9515814781188965,
19.548906326293945
],
[
-2.1440975666046143,
6.189476490020752,
16.047609329223633
],
[
0,
0,
12.546313285827637
],
[
6.432292461395264,
1.2378953695297241,
19.548906326293945
],
[
4.2881951332092285,
2.475790500640869,
16.047609329223633
],
[
-2.1440975666046143,
3.713685989379883,
12.546313285827637
],
[
4.2881951332092285,
4.9515814781188965,
19.548906326293945
],
[
2.1440975666046143,
6.189476490020752,
16.047609329223633
],
[
4.1215283630435806e-8,
2.475790500640869,
10.79566478729248
],
[
4.2881951332092285,
0,
17.79825782775879
],
[
2.1440975666046143,
1.2378953695297241,
14.296961784362793
],
[
-2.1440975666046143,
6.189476490020752,
10.79566478729248
],
[
2.1440975666046143,
3.713685989379883,
17.79825782775879
],
[
-4.621528404413766e-8,
4.9515814781188965,
14.296961784362793
],
[
4.2881951332092285,
2.475790500640869,
10.79566478729248
],
[
0,
0,
17.79825782775879
],
[
6.432292461395264,
1.2378953695297241,
14.296961784362793
],
[
2.1440975666046143,
6.189476490020752,
10.79566478729248
],
[
-2.1440975666046143,
3.713685989379883,
17.79825782775879
],
[
4.2881951332092285,
4.9515814781188965,
14.296961784362793
],
[
2.1440975666046143,
1.2378953695297241,
23.21890640258789
],
[
2.1440975666046143,
1.2378953695297241,
21.69890594482422
],
[
2.1440975666046143,
0.22908206284046173,
23.575551986694336
],
[
1.270439624786377,
1.7423019409179688,
23.575551986694336
],
[
4.095539093017578,
2.364560604095459,
24.015525817871094
],
[
3.3035314083099365,
1.907294750213623,
23.692211151123047
]
] |
[
true,
true,
true
] |
C2H3ORu12Sb12V12
|
C2H3ORu12Sb12V12
|
A12B12C12D3E2F
|
[
"C",
"H",
"O",
"Ru",
"Sb",
"V"
] |
[
0.047619047619047616,
0.07142857142857142,
0.023809523809523808,
0.2857142857142857,
0.2857142857142857,
0.2857142857142857
] |
[
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
1,
1,
1,
8
] | 42
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_7797",
"ocp100k_7797",
"ocp_all_7797"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000329330787736963140326
|
10003293307877369631403261160445959556040700830440456390999433521040435147212280343487100913129171493928113693597685633915880127536337858652306427107366362
| 2025-04-16T16:43:28
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.177762
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5047690001765190266955214
|
5047690001765190266955214723041937286868030831523179045394557217578387869533592870907368387765536022320673293833641767661995649732347040956749428687133187
|
2373284145426566784746071808745373626994514620690280034339893351529484511547383270198292913199618468387254046014876001146775331789130750537149708062337506
|
[
[
8.829047203063965,
0,
1.7378005981445312
],
[
1.02614164352417,
7.262196063995361,
4.10550594329834
],
[
0,
0,
37.275630950927734
]
] |
[
[
4.352531909942627,
5.809756755828857,
19.355722427368164
],
[
7.678922653198242,
4.357317924499512,
21.093523025512695
],
[
0,
0,
22.831323623657227
],
[
2.1762659549713135,
2.9048783779144287,
21.093523025512695
],
[
5.50265645980835,
1.4524391889572144,
22.831323623657227
],
[
4.352531909942627,
5.809756755828857,
24.01517677307129
],
[
7.678922653198242,
4.357317924499512,
25.75297737121582
],
[
0,
0,
18.1718692779541
],
[
2.1762659549713135,
2.9048783779144287,
16.43406867980957
],
[
5.50265645980835,
1.4524391889572144,
18.1718692779541
],
[
5.728196144104004,
6.1728668212890625,
21.685449600219727
],
[
9.054586410522461,
4.720427513122559,
23.423250198364258
],
[
1.3756641149520874,
0.3631097972393036,
15.842143058776855
],
[
3.5519301891326904,
3.2679882049560547,
23.423250198364258
],
[
6.878320693969727,
1.8155490159988403,
25.16105079650879
],
[
2.976867914199829,
5.4466471672058105,
21.685449600219727
],
[
6.303258419036865,
3.9942078590393066,
23.423250198364258
],
[
8.479524612426758,
6.8990864753723145,
21.685449600219727
],
[
0.8006019592285156,
2.5417685508728027,
23.423250198364258
],
[
4.126992225646973,
1.089329481124878,
15.842143058776855
],
[
2.751328229904175,
0.7262195944786072,
18.1718692779541
],
[
7.103860378265381,
6.535976409912109,
24.01517677307129
],
[
8.253984451293945,
2.178658962249756,
18.171871185302734
],
[
1.6012039184570312,
5.0835371017456055,
24.01517677307129
],
[
4.927594184875488,
3.6310980319976807,
25.75297737121582
],
[
1.3756641149520874,
0.3631097972393036,
20.501596450805664
],
[
5.728196144104004,
6.1728668212890625,
26.34490394592285
],
[
6.878320693969727,
1.8155490159988403,
20.501596450805664
],
[
9.054586410522461,
4.720427513122559,
18.763795852661133
],
[
3.5519301891326904,
3.2679882049560547,
18.763795852661133
],
[
4.126992225646973,
1.089329481124878,
20.501596450805664
],
[
8.479524612426758,
6.8990864753723145,
26.34490394592285
],
[
0.8006019592285156,
2.5417685508728027,
18.763795852661133
],
[
2.976867914199829,
5.4466471672058105,
26.34490394592285
],
[
6.303258419036865,
3.9942078590393066,
18.763795852661133
],
[
4.927594184875488,
3.6310980319976807,
21.093523025512695
],
[
8.253984451293945,
2.178658962249756,
22.831323623657227
],
[
1.6012039184570312,
5.0835371017456055,
19.355722427368164
],
[
2.751328229904175,
0.7262195944786072,
22.831323623657227
],
[
7.103860378265381,
6.535976409912109,
19.355722427368164
],
[
3.174201488494873,
5.834505558013916,
30.707155227661133
],
[
3.0821244716644287,
6.183345317840576,
29.33375358581543
],
[
3.2144243717193604,
6.565464496612549,
31.417423248291016
],
[
3.2001185417175293,
4.852972030639648,
30.983415603637695
],
[
2.9932897090911865,
6.519902229309082,
28.008710861206055
]
] |
[
true,
true,
true
] |
H2Cu30N2OSc10
|
Cu30H2N2OSc10
|
A30B10C2D2E
|
[
"Cu",
"H",
"N",
"O",
"Sc"
] |
[
0.6666666666666666,
0.044444444444444446,
0.044444444444444446,
0.022222222222222223,
0.2222222222222222
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
7,
7,
1,
1,
8
] | 45
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_27549",
"ocp10k_52492",
"ocp100k_142492",
"ocp100k_117549",
"ocp_all_502820",
"ocp_all_477877"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000371631354476167687705
|
10003716313544761676877056354570949839198877605554941367119421043930599554655050552346587558519671978080080501961230648561859333955226264504252364843042788
| 2025-04-16T21:37:17
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.516908
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5620254580551501937302443
|
5620254580551501937302443301955642175715535709509725639116905310711964267555489121801882878403731086874150244309134328045516463814532050143804508999712417
|
11701374549166578066048319477661348371304733924878222095037737069623214043955799879547164822212302516668704798848999921496589059419355145210466518917358723
|
[
[
8.438767433166504,
0,
0
],
[
0,
8.41774845123291,
-0.5952247381210327
],
[
0,
0,
39.88005828857422
]
] |
[
[
0,
2.0342893600463867,
14.146507263183594
],
[
0,
6.804347038269043,
15.138548851013184
],
[
0,
4.279022216796875,
19.30512237548828
],
[
2.812922239303589,
3.156655788421631,
16.725814819335938
],
[
0,
7.926713466644287,
17.71785545349121
],
[
1.406461238861084,
0.7716270089149475,
16.229793548583984
],
[
1.406461238861084,
5.541684627532959,
17.22183609008789
],
[
1.406461238861084,
4.419318199157715,
14.642528533935547
],
[
1.406461238861084,
1.8939934968948364,
18.809101104736328
],
[
1.406461238861084,
8.067008972167969,
13.055262565612793
],
[
2.812922239303589,
0.6313311457633972,
20.89238739013672
],
[
2.812922239303589,
5.401389122009277,
21.884429931640625
],
[
0,
2.8760643005371094,
26.051002502441406
],
[
0,
1.7536976337432861,
23.471694946289062
],
[
0,
6.5237555503845215,
24.46373748779297
],
[
1.406461238861084,
7.7864179611206055,
22.380449295043945
],
[
1.406461238861084,
4.138726711273193,
23.967716217041016
],
[
1.406461238861084,
3.01636004447937,
21.388408660888672
],
[
1.406461238861084,
0.4910353124141693,
25.554981231689453
],
[
1.406461238861084,
6.664051055908203,
19.801143646240234
],
[
2.812922239303589,
2.0342893600463867,
14.146507263183594
],
[
2.812922239303589,
6.804347038269043,
15.138548851013184
],
[
2.812922239303589,
4.279022216796875,
19.30512237548828
],
[
5.625844955444336,
3.156655788421631,
16.725814819335938
],
[
2.812922239303589,
7.926713466644287,
17.71785545349121
],
[
4.219383716583252,
0.7716270089149475,
16.229793548583984
],
[
4.219383716583252,
5.541684627532959,
17.22183609008789
],
[
4.219383716583252,
4.419318199157715,
14.642528533935547
],
[
4.219383716583252,
1.8939934968948364,
18.809101104736328
],
[
4.219383716583252,
8.067008972167969,
13.055262565612793
],
[
5.625844955444336,
0.6313311457633972,
20.89238739013672
],
[
5.625844955444336,
5.401389122009277,
21.884429931640625
],
[
2.812922239303589,
2.8760643005371094,
26.051002502441406
],
[
2.812922239303589,
1.7536976337432861,
23.471694946289062
],
[
2.812922239303589,
6.5237555503845215,
24.46373748779297
],
[
4.219383716583252,
7.7864179611206055,
22.380449295043945
],
[
4.219383716583252,
4.138726711273193,
23.967716217041016
],
[
4.219383716583252,
3.01636004447937,
21.388408660888672
],
[
4.219383716583252,
0.4910353124141693,
25.554981231689453
],
[
4.219383716583252,
6.664051055908203,
19.801143646240234
],
[
5.625844955444336,
2.0342893600463867,
14.146507263183594
],
[
5.625844955444336,
6.804347038269043,
15.138548851013184
],
[
5.625844955444336,
4.279022216796875,
19.30512237548828
],
[
0,
3.156655788421631,
16.725814819335938
],
[
5.625844955444336,
7.926713466644287,
17.71785545349121
],
[
7.032305717468262,
0.7716270089149475,
16.229793548583984
],
[
7.032305717468262,
5.541684627532959,
17.22183609008789
],
[
7.032305717468262,
4.419318199157715,
14.642528533935547
],
[
7.032305717468262,
1.8939934968948364,
18.809101104736328
],
[
7.032305717468262,
8.067008972167969,
13.055262565612793
],
[
0,
0.6313311457633972,
20.89238739013672
],
[
0,
5.401389122009277,
21.884429931640625
],
[
5.625844955444336,
2.8760643005371094,
26.051002502441406
],
[
5.625844955444336,
1.7536976337432861,
23.471694946289062
],
[
5.625844955444336,
6.5237555503845215,
24.46373748779297
],
[
7.032305717468262,
7.7864179611206055,
22.380449295043945
],
[
7.032305717468262,
4.138726711273193,
23.967716217041016
],
[
7.032305717468262,
3.01636004447937,
21.388408660888672
],
[
7.032305717468262,
0.4910353124141693,
25.554981231689453
],
[
7.032305717468262,
6.664051055908203,
19.801143646240234
],
[
1.406461238861084,
3.907881736755371,
28.968204498291016
],
[
1.406461238861084,
2.8484551906585693,
28.022680282592773
],
[
1.406461238861084,
1.8263322114944458,
27.110450744628906
],
[
1.406461238861084,
0.9051321744918823,
27.414243698120117
],
[
1.406461238861084,
4.598965644836426,
30.937149047851562
],
[
0.5328032374382019,
5.606561183929443,
29.80817413330078
],
[
2.2801191806793213,
5.606561183929443,
29.80817413330078
],
[
1.406461238861084,
5.004611968994141,
29.947021484375
]
] |
[
true,
true,
true
] |
CH4N2OPd60
|
CH4N2OPd60
|
A60B4C2DE
|
[
"C",
"H",
"N",
"O",
"Pd"
] |
[
0.014705882352941176,
0.058823529411764705,
0.029411764705882353,
0.014705882352941176,
0.8823529411764706
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
7,
8,
1,
1,
1,
1,
6
] | 68
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_17643",
"ocp10k_42586",
"ocp100k_132586",
"ocp100k_107643",
"ocp_all_492914",
"ocp_all_467971"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000379211310471895511540
|
10003792113104718955115407386645705703915860657530752643228493946287071911433501544910613036452955794228287242451520147073104303750378744144503171445988885
| 2025-04-16T18:26:37
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.246731
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3340618883293880082423809
|
3340618883293880082423809036442128098360400378360065616762250734153780512076897493324414677759185429845773727665902623012298442987922370705128528478673017
|
9967090899260315320123191913145186649888681230801476319534958917208984913513628969449189701049442534480786767632498875062038787860509885578502670483450819
|
[
[
9.068365097045898,
0,
0
],
[
0,
15.032964706420898,
2.8930954933166504
],
[
0,
0,
34.71714401245117
]
] |
[
[
0,
7.516482353210449,
15.26911449432373
],
[
0,
2.5054941177368164,
12.376019477844238
],
[
0,
12.527470588684082,
18.16221046447754
],
[
0,
10.021976470947266,
13.822566986083984
],
[
0,
5.010988235473633,
16.715662002563477
],
[
0,
0,
13.822566986083984
],
[
0,
12.527470588684082,
15.26911449432373
],
[
0,
7.516482353210449,
18.16221046447754
],
[
0,
2.5054941177368164,
15.26911449432373
],
[
0,
7.516482353210449,
21.05530548095703
],
[
0,
2.5054941177368164,
18.16221046447754
],
[
0,
12.527470588684082,
23.948400497436523
],
[
0,
10.021976470947266,
19.60875701904297
],
[
0,
5.010988235473633,
22.501853942871094
],
[
0,
0,
19.60875701904297
],
[
0,
12.527470588684082,
21.05530548095703
],
[
0,
7.516482353210449,
23.948400497436523
],
[
0,
2.5054941177368164,
21.05530548095703
],
[
4.534182548522949,
7.516482353210449,
15.26911449432373
],
[
4.534182548522949,
2.5054941177368164,
12.376019477844238
],
[
4.534182548522949,
12.527470588684082,
18.16221046447754
],
[
4.534182548522949,
10.021976470947266,
13.822566986083984
],
[
4.534182548522949,
5.010988235473633,
16.715662002563477
],
[
4.534182548522949,
0,
13.822566986083984
],
[
4.534182548522949,
12.527470588684082,
15.26911449432373
],
[
4.534182548522949,
7.516482353210449,
18.16221046447754
],
[
4.534182548522949,
2.5054941177368164,
15.26911449432373
],
[
4.534182548522949,
7.516482353210449,
21.05530548095703
],
[
4.534182548522949,
2.5054941177368164,
18.16221046447754
],
[
4.534182548522949,
12.527470588684082,
23.948400497436523
],
[
4.534182548522949,
10.021976470947266,
19.60875701904297
],
[
4.534182548522949,
5.010988235473633,
22.501853942871094
],
[
4.534182548522949,
0,
19.60875701904297
],
[
4.534182548522949,
12.527470588684082,
21.05530548095703
],
[
4.534182548522949,
7.516482353210449,
23.948400497436523
],
[
4.534182548522949,
2.5054941177368164,
21.05530548095703
],
[
2.2670912742614746,
11.692305564880371,
19.60875701904297
],
[
2.2670912742614746,
6.6813178062438965,
16.715662002563477
],
[
2.2670912742614746,
1.6703294515609741,
13.822566986083984
],
[
2.2670912742614746,
8.35164737701416,
13.822566986083984
],
[
2.2670912742614746,
3.3406589031219482,
16.715662002563477
],
[
2.2670912742614746,
13.362635612487793,
16.715662002563477
],
[
0,
10.021976470947266,
16.715662002563477
],
[
0,
5.010988235473633,
13.822566986083984
],
[
0,
0,
16.715662002563477
],
[
2.2670912742614746,
11.692305564880371,
25.394948959350586
],
[
2.2670912742614746,
6.6813178062438965,
22.501853942871094
],
[
2.2670912742614746,
1.6703294515609741,
19.6087589263916
],
[
2.2670912742614746,
8.35164737701416,
19.60875701904297
],
[
2.2670912742614746,
3.3406589031219482,
22.501853942871094
],
[
2.2670912742614746,
13.362635612487793,
22.501853942871094
],
[
0,
10.021976470947266,
22.501853942871094
],
[
0,
5.010988235473633,
19.60875701904297
],
[
0,
0,
22.501853942871094
],
[
6.801274299621582,
11.692305564880371,
19.60875701904297
],
[
6.801274299621582,
6.6813178062438965,
16.715662002563477
],
[
6.801274299621582,
1.6703294515609741,
13.822566986083984
],
[
6.801274299621582,
8.35164737701416,
13.822566986083984
],
[
6.801274299621582,
3.3406589031219482,
16.715662002563477
],
[
6.801274299621582,
13.362635612487793,
16.715662002563477
],
[
4.534182548522949,
10.021976470947266,
16.715662002563477
],
[
4.534182548522949,
5.010988235473633,
13.822566986083984
],
[
4.534182548522949,
0,
16.715662002563477
],
[
6.801274299621582,
11.692305564880371,
25.394948959350586
],
[
6.801274299621582,
6.6813178062438965,
22.501853942871094
],
[
6.801274299621582,
1.6703294515609741,
19.6087589263916
],
[
6.801274299621582,
8.35164737701416,
19.60875701904297
],
[
6.801274299621582,
3.3406589031219482,
22.501853942871094
],
[
6.801274299621582,
13.362635612487793,
22.501853942871094
],
[
4.534182548522949,
10.021976470947266,
22.501853942871094
],
[
4.534182548522949,
5.010988235473633,
19.60875701904297
],
[
4.534182548522949,
0,
22.501853942871094
],
[
1.4424960613250732,
8.613728523254395,
24.529441833496094
],
[
1.5319010019302368,
7.256489276885986,
25.207902908325195
],
[
0.6271528601646423,
9.1676025390625,
24.945781707763672
],
[
2.3547723293304443,
9.150894165039062,
24.684696197509766
],
[
1.413977026939392,
6.483953475952148,
24.477025985717773
],
[
2.4861390590667725,
7.15671968460083,
25.68158531188965
],
[
0.7585196495056152,
7.173428058624268,
25.942668914794922
],
[
1.2303199768066406,
8.433740615844727,
23.136966705322266
]
] |
[
true,
true,
true
] |
C2H5OPb36Rh36
|
C2H5OPb36Rh36
|
A36B36C5D2E
|
[
"C",
"H",
"O",
"Pb",
"Rh"
] |
[
0.025,
0.0625,
0.0125,
0.45,
0.45
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
6,
6,
1,
1,
1,
1,
1,
8
] | 80
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_2906",
"ocp100k_2906",
"ocp_all_2906"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000403883330874972739332
|
10004038833308749727393323978851347059052478931640992208634815389783335676921103821684026576316290501103723354334121065078642047652438892354894891310485171
| 2025-04-16T17:54:22
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 0.716571
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4560515393507106773309951
|
4560515393507106773309951067285330318272212092967990281351807394069648948120342638640602176450067923474697560789414710418883120094433329991253758255784407
|
11051538221962981290964746126529468482389184117772755578356071830482561822749067676650089721435710603059225159619424260645037612063899759107548109931933142
|
[
[
11.580942153930664,
0,
0
],
[
-3.860314130783081,
11.870826721191406,
-0.761151134967804
],
[
0,
0,
29.271026611328125
]
] |
[
[
3.86031402399567e-8,
2.1958706378936768,
16.230152130126953
],
[
1.9301570653915405,
5.520166397094727,
16.936782836914062
],
[
6.943440915734432e-18,
0.7120174169540405,
12.666417121887207
],
[
1.9301570653915405,
4.036313056945801,
13.373047828674316
],
[
-1.930156946182251,
8.1312837600708,
15.849575996398926
],
[
3.86031402399567e-8,
11.45557975769043,
16.55620574951172
],
[
-1.9301570653915405,
6.647430419921875,
12.28584098815918
],
[
-6.781185633551338e-17,
9.971726417541504,
12.992471694946289
],
[
3.860314130783081,
2.1958706378936768,
16.230152130126953
],
[
5.790471076965332,
5.520166397094727,
16.936782836914062
],
[
3.860313892364502,
0.7120174169540405,
12.666417121887207
],
[
5.790471076965332,
4.036313056945801,
13.373047828674316
],
[
1.9301570653915405,
8.1312837600708,
15.849575996398926
],
[
3.860314130783081,
11.45557975769043,
16.55620574951172
],
[
1.930156946182251,
6.647430419921875,
12.28584098815918
],
[
3.860313892364502,
9.971726417541504,
12.992471694946289
],
[
7.720628261566162,
2.1958706378936768,
16.230152130126953
],
[
9.650785446166992,
5.520166397094727,
16.936782836914062
],
[
7.720628261566162,
0.7120174169540405,
12.666417121887207
],
[
9.650785446166992,
4.036313056945801,
13.373047828674316
],
[
5.790471076965332,
8.1312837600708,
15.849575996398926
],
[
7.720628261566162,
11.45557975769043,
16.55620574951172
],
[
5.790471076965332,
6.647430419921875,
12.28584098815918
],
[
7.720628261566162,
9.971726417541504,
12.992471694946289
],
[
1.930156946182251,
0.14838533103466034,
14.991887092590332
],
[
3.86031402399567e-8,
4.599945068359375,
11.047576904296875
],
[
-3.86031402399567e-8,
6.083798408508301,
14.611311912536621
],
[
-1.930156946182251,
10.535358428955078,
10.667001724243164
],
[
5.790471076965332,
0.14838533103466034,
14.991887092590332
],
[
3.860314130783081,
4.599945068359375,
11.047576904296875
],
[
3.860314130783081,
6.083798408508301,
14.611311912536621
],
[
1.9301570653915405,
10.535358428955078,
10.667001724243164
],
[
9.650785446166992,
0.14838533103466034,
14.991887092590332
],
[
7.720628261566162,
4.599945068359375,
11.047576904296875
],
[
7.720628261566162,
6.083798408508301,
14.611311912536621
],
[
5.790471076965332,
10.535358428955078,
10.667001724243164
],
[
1.930156946182251,
3.4870553016662598,
15.692533493041992
],
[
-1.1224703269490657e-16,
4.228981971740723,
17.47439956665039
],
[
1.9301570653915405,
2.003201961517334,
12.128798484802246
],
[
-3.86031402399567e-8,
2.745128631591797,
13.910665512084961
],
[
-3.86031402399567e-8,
9.422468185424805,
15.311957359313965
],
[
-1.9301570653915405,
10.164395332336426,
17.09382438659668
],
[
3.86031402399567e-8,
7.938615322113037,
11.748223304748535
],
[
-1.9301570653915405,
8.6805419921875,
13.53009033203125
],
[
5.790471076965332,
3.4870553016662598,
15.692533493041992
],
[
3.860313892364502,
4.228981971740723,
17.47439956665039
],
[
5.790471076965332,
2.003201961517334,
12.128798484802246
],
[
3.860314130783081,
2.745128631591797,
13.910665512084961
],
[
3.860314130783081,
9.422468185424805,
15.311957359313965
],
[
1.930156946182251,
10.164395332336426,
17.09382438659668
],
[
3.860314130783081,
7.938615322113037,
11.748223304748535
],
[
1.9301570653915405,
8.6805419921875,
13.53009033203125
],
[
9.650785446166992,
3.4870553016662598,
15.692533493041992
],
[
7.720628261566162,
4.228981971740723,
17.47439956665039
],
[
9.650785446166992,
2.003201961517334,
12.128798484802246
],
[
7.720628261566162,
2.745128631591797,
13.910665512084961
],
[
7.720628261566162,
9.422468185424805,
15.311957359313965
],
[
5.790471076965332,
10.164395332336426,
17.09382438659668
],
[
7.720628261566162,
7.938615322113037,
11.748223304748535
],
[
5.790471076965332,
8.6805419921875,
13.53009033203125
],
[
7.739377498626709,
7.98525857925415,
16.301536560058594
],
[
8.541224479675293,
6.950284957885742,
16.62660789489746
],
[
8.595425605773926,
6.6313652992248535,
17.593952178955078
]
] |
[
true,
true,
true
] |
HAs24Ca12Fe24N2
|
As24Ca12Fe24HN2
|
A24B24C12D2E
|
[
"As",
"Ca",
"Fe",
"H",
"N"
] |
[
0.38095238095238093,
0.19047619047619047,
0.38095238095238093,
0.015873015873015872,
0.031746031746031744
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
7,
7,
1
] | 63
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_28760",
"ocp10k_53703",
"ocp100k_143703",
"ocp100k_118760",
"ocp_all_479088",
"ocp_all_504031"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000525379985290466565732
|
10005253799852904665657322689610960290583473326225501329875962634487853741896971608319440608306260690211704510321987107965152671895164540347898530480326996
| 2025-04-16T21:22:14
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.659751
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1246829842664692491256717
|
12468298426646924912567177812664680921301092737830152894757056245786311592985619398270609790280337177633264243848566558454113360178934241972924582351642654
|
3875467415704419937138580826754540127838358245785576515230563219305001172177807617121575653147628977646714119855197455775889842516983868686165141514591863
|
[
[
11.994894027709961,
0,
0
],
[
0,
11.994894027709961,
0
],
[
0,
0,
52.72465896606445
]
] |
[
[
1.999148964881897,
3.992682933807373,
24.5500431060791
],
[
0,
1.9935340881347656,
33.328330993652344
],
[
0,
1.9935340881347656,
29.18239974975586
],
[
1.999148964881897,
3.992682933807373,
20.37114143371582
],
[
1.999148964881897,
7.990981101989746,
24.5500431060791
],
[
0,
5.9918317794799805,
33.328330993652344
],
[
0,
5.9918317794799805,
29.18239974975586
],
[
1.999148964881897,
7.990981101989746,
20.37114143371582
],
[
1.999148964881897,
11.989278793334961,
24.5500431060791
],
[
0,
9.990129470825195,
33.328330993652344
],
[
0,
9.990129470825195,
29.18239974975586
],
[
1.999148964881897,
11.989278793334961,
20.37114143371582
],
[
5.9974470138549805,
3.992682933807373,
24.5500431060791
],
[
3.998297929763794,
1.9935340881347656,
33.328330993652344
],
[
3.998297929763794,
1.9935340881347656,
29.18239974975586
],
[
5.9974470138549805,
3.992682933807373,
20.37114143371582
],
[
5.9974470138549805,
7.990981101989746,
24.5500431060791
],
[
3.998297929763794,
5.9918317794799805,
33.328330993652344
],
[
3.998297929763794,
5.9918317794799805,
29.18239974975586
],
[
5.9974470138549805,
7.990981101989746,
20.37114143371582
],
[
5.9974470138549805,
11.989278793334961,
24.5500431060791
],
[
3.998297929763794,
9.990129470825195,
33.328330993652344
],
[
3.998297929763794,
9.990129470825195,
29.18239974975586
],
[
5.9974470138549805,
11.989278793334961,
20.37114143371582
],
[
9.995744705200195,
3.992682933807373,
24.5500431060791
],
[
7.996595859527588,
1.9935340881347656,
33.328330993652344
],
[
7.996595859527588,
1.9935340881347656,
29.18239974975586
],
[
9.995744705200195,
3.992682933807373,
20.37114143371582
],
[
9.995744705200195,
7.990981101989746,
24.5500431060791
],
[
7.996595859527588,
5.9918317794799805,
33.328330993652344
],
[
7.996595859527588,
5.9918317794799805,
29.18239974975586
],
[
9.995744705200195,
7.990981101989746,
20.37114143371582
],
[
9.995744705200195,
11.989278793334961,
24.5500431060791
],
[
7.996595859527588,
9.990129470825195,
33.328330993652344
],
[
7.996595859527588,
9.990129470825195,
29.18239974975586
],
[
9.995744705200195,
11.989278793334961,
20.37114143371582
],
[
1.999148964881897,
3.992682933807373,
29.015350341796875
],
[
1.999148964881897,
7.990981101989746,
29.015350341796875
],
[
1.999148964881897,
11.989278793334961,
29.015350341796875
],
[
5.9974470138549805,
3.992682933807373,
29.015350341796875
],
[
5.9974470138549805,
7.990981101989746,
29.015350341796875
],
[
5.9974470138549805,
11.989278793334961,
29.015350341796875
],
[
9.995744705200195,
3.992682933807373,
29.015350341796875
],
[
9.995744705200195,
7.990981101989746,
29.015350341796875
],
[
9.995744705200195,
11.989278793334961,
29.015350341796875
],
[
1.999148964881897,
1.9935340881347656,
31.21514320373535
],
[
0,
3.992682933807373,
22.469045639038086
],
[
0,
3.992682933807373,
31.21514320373535
],
[
1.999148964881897,
1.9935340881347656,
22.469045639038086
],
[
0,
3.992682933807373,
26.929847717285156
],
[
1.999148964881897,
1.9935340881347656,
18.073707580566406
],
[
1.999148964881897,
1.9935340881347656,
26.929847717285156
],
[
0,
3.992682933807373,
18.073707580566406
],
[
0,
1.9935340881347656,
20.27409553527832
],
[
0,
1.9935340881347656,
24.73609161376953
],
[
1.999148964881897,
3.992682933807373,
33.426639556884766
],
[
1.999148964881897,
5.9918317794799805,
31.21514320373535
],
[
0,
7.990981101989746,
22.469045639038086
],
[
0,
7.990981101989746,
31.21514320373535
],
[
1.999148964881897,
5.9918317794799805,
22.469045639038086
],
[
0,
7.990981101989746,
26.929847717285156
],
[
1.999148964881897,
5.9918317794799805,
18.073707580566406
],
[
1.999148964881897,
5.9918317794799805,
26.929847717285156
],
[
0,
7.990981101989746,
18.073707580566406
],
[
0,
5.9918317794799805,
20.27409553527832
],
[
0,
5.9918317794799805,
24.73609161376953
],
[
1.999148964881897,
7.990981101989746,
33.426639556884766
],
[
1.999148964881897,
9.990129470825195,
31.21514320373535
],
[
0,
11.989278793334961,
22.469045639038086
],
[
0,
11.989278793334961,
31.21514320373535
],
[
1.999148964881897,
9.990129470825195,
22.469045639038086
],
[
0,
11.989278793334961,
26.929847717285156
],
[
1.999148964881897,
9.990129470825195,
18.073707580566406
],
[
1.999148964881897,
9.990129470825195,
26.929847717285156
],
[
0,
11.989278793334961,
18.073707580566406
],
[
0,
9.990129470825195,
20.27409553527832
],
[
0,
9.990129470825195,
24.73609161376953
],
[
1.999148964881897,
11.989278793334961,
33.426639556884766
],
[
5.9974470138549805,
1.9935340881347656,
31.21514320373535
],
[
3.998297929763794,
3.992682933807373,
22.469045639038086
],
[
3.998297929763794,
3.992682933807373,
31.21514320373535
],
[
5.9974470138549805,
1.9935340881347656,
22.469045639038086
],
[
3.998297929763794,
3.992682933807373,
26.929847717285156
],
[
5.9974470138549805,
1.9935340881347656,
18.073707580566406
],
[
5.9974470138549805,
1.9935340881347656,
26.929847717285156
],
[
3.998297929763794,
3.992682933807373,
18.073707580566406
],
[
3.998297929763794,
1.9935340881347656,
20.27409553527832
],
[
3.998297929763794,
1.9935340881347656,
24.73609161376953
],
[
5.9974470138549805,
3.992682933807373,
33.426639556884766
],
[
5.9974470138549805,
5.9918317794799805,
31.21514320373535
],
[
3.998297929763794,
7.990981101989746,
22.469045639038086
],
[
3.998297929763794,
7.990981101989746,
31.21514320373535
],
[
5.9974470138549805,
5.9918317794799805,
22.469045639038086
],
[
3.998297929763794,
7.990981101989746,
26.929847717285156
],
[
5.9974470138549805,
5.9918317794799805,
18.073707580566406
],
[
5.9974470138549805,
5.9918317794799805,
26.929847717285156
],
[
3.998297929763794,
7.990981101989746,
18.073707580566406
],
[
3.998297929763794,
5.9918317794799805,
20.27409553527832
],
[
3.998297929763794,
5.9918317794799805,
24.73609161376953
],
[
5.9974470138549805,
7.990981101989746,
33.426639556884766
],
[
5.9974470138549805,
9.990129470825195,
31.21514320373535
],
[
3.998297929763794,
11.989278793334961,
22.469045639038086
],
[
3.998297929763794,
11.989278793334961,
31.21514320373535
],
[
5.9974470138549805,
9.990129470825195,
22.469045639038086
],
[
3.998297929763794,
11.989278793334961,
26.929847717285156
],
[
5.9974470138549805,
9.990129470825195,
18.073707580566406
],
[
5.9974470138549805,
9.990129470825195,
26.929847717285156
],
[
3.998297929763794,
11.989278793334961,
18.073707580566406
],
[
3.998297929763794,
9.990129470825195,
20.27409553527832
],
[
3.998297929763794,
9.990129470825195,
24.73609161376953
],
[
5.9974470138549805,
11.989278793334961,
33.426639556884766
],
[
9.995744705200195,
1.9935340881347656,
31.21514320373535
],
[
7.996595859527588,
3.992682933807373,
22.469045639038086
],
[
7.996595859527588,
3.992682933807373,
31.21514320373535
],
[
9.995744705200195,
1.9935340881347656,
22.469045639038086
],
[
7.996595859527588,
3.992682933807373,
26.929847717285156
],
[
9.995744705200195,
1.9935340881347656,
18.073707580566406
],
[
9.995744705200195,
1.9935340881347656,
26.929847717285156
],
[
7.996595859527588,
3.992682933807373,
18.073707580566406
],
[
7.996595859527588,
1.9935340881347656,
20.27409553527832
],
[
7.996595859527588,
1.9935340881347656,
24.73609161376953
],
[
9.995744705200195,
3.992682933807373,
33.426639556884766
],
[
9.995744705200195,
5.9918317794799805,
31.21514320373535
],
[
7.996595859527588,
7.990981101989746,
22.469045639038086
],
[
7.996595859527588,
7.990981101989746,
31.21514320373535
],
[
9.995744705200195,
5.9918317794799805,
22.469045639038086
],
[
7.996595859527588,
7.990981101989746,
26.929847717285156
],
[
9.995744705200195,
5.9918317794799805,
18.073707580566406
],
[
9.995744705200195,
5.9918317794799805,
26.929847717285156
],
[
7.996595859527588,
7.990981101989746,
18.073707580566406
],
[
7.996595859527588,
5.9918317794799805,
20.27409553527832
],
[
7.996595859527588,
5.9918317794799805,
24.73609161376953
],
[
9.995744705200195,
7.990981101989746,
33.426639556884766
],
[
9.995744705200195,
9.990129470825195,
31.21514320373535
],
[
7.996595859527588,
11.989278793334961,
22.469045639038086
],
[
7.996595859527588,
11.989278793334961,
31.21514320373535
],
[
9.995744705200195,
9.990129470825195,
22.469045639038086
],
[
7.996595859527588,
11.989278793334961,
26.929847717285156
],
[
9.995744705200195,
9.990129470825195,
18.073707580566406
],
[
9.995744705200195,
9.990129470825195,
26.929847717285156
],
[
7.996595859527588,
11.989278793334961,
18.073707580566406
],
[
7.996595859527588,
9.990129470825195,
20.27409553527832
],
[
7.996595859527588,
9.990129470825195,
24.73609161376953
],
[
9.995744705200195,
11.989278793334961,
33.426639556884766
],
[
1.276497721672058,
8.584688186645508,
35.87521743774414
],
[
1.2827701568603516,
7.27460241317749,
35.1044807434082
],
[
1.2678831815719604,
8.380531311035156,
36.92552185058594
],
[
0.4049687385559082,
9.147884368896484,
35.614166259765625
],
[
2.4386792182922363,
9.332029342651367,
35.54777908325195
],
[
1.276992917060852,
6.039069175720215,
35.804351806640625
]
] |
[
true,
true,
true
] |
C2H2Ga99Hf36O2Zn9
|
C2Ga99H2Hf36O2Zn9
|
A99B36C9D2E2F2
|
[
"C",
"Ga",
"H",
"Hf",
"O",
"Zn"
] |
[
0.013333333333333334,
0.66,
0.013333333333333334,
0.24,
0.013333333333333334,
0.06
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
30,
30,
30,
30,
30,
30,
30,
30,
30,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
6,
6,
1,
1,
8,
8
] | 150
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_3972",
"ocp100k_3972",
"ocp_all_3972"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000508968637406168033285
|
10005089686374061680332856024783169580009542444747525649543253472693741624656159398597998414409453370140758183443990455411387613353318943422417409951035698
| 2025-04-16T21:13:01
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.634415
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_2921713337430864879631523
|
2921713337430864879631523019681098803602359354225625220123044312083000871368920449183766647921689184798502042700349973305885831732048233157094115216725896
|
9577817538345376791875908363819046000965610339341577159788858607341579032858211262867433351497605525659451682670570784863019335495927181453738182437309071
|
[
[
9.310323715209961,
0,
0
],
[
0,
11.40277099609375,
0
],
[
0,
0,
32.25190734863281
]
] |
[
[
0,
5.463827610015869,
16.797868728637695
],
[
2.3275809288024902,
5.463827610015869,
20.829357147216797
],
[
0,
1.6629040241241455,
19.48552703857422
],
[
2.3275809288024902,
3.563365936279297,
18.14169692993164
],
[
0,
1.6629040241241455,
11.422550201416016
],
[
2.3275809288024902,
1.6629040241241455,
15.454038619995117
],
[
0,
3.563365936279297,
14.110209465026855
],
[
2.3275809288024902,
5.463827610015869,
12.766379356384277
],
[
0,
11.165213584899902,
16.797868728637695
],
[
2.3275809288024902,
11.165213584899902,
20.829357147216797
],
[
0,
7.364289283752441,
19.48552703857422
],
[
2.3275809288024902,
9.264751434326172,
18.14169692993164
],
[
0,
7.364289283752441,
11.422550201416016
],
[
2.3275809288024902,
7.364289283752441,
15.454038619995117
],
[
0,
9.264751434326172,
14.110209465026855
],
[
2.3275809288024902,
11.165213584899902,
12.766379356384277
],
[
4.6551618576049805,
5.463827610015869,
16.797868728637695
],
[
6.982742786407471,
5.463827610015869,
20.829357147216797
],
[
4.6551618576049805,
1.6629040241241455,
19.48552703857422
],
[
6.982742786407471,
3.563365936279297,
18.14169692993164
],
[
4.6551618576049805,
1.6629040241241455,
11.422550201416016
],
[
6.982742786407471,
1.6629040241241455,
15.454038619995117
],
[
4.6551618576049805,
3.563365936279297,
14.110209465026855
],
[
6.982742786407471,
5.463827610015869,
12.766379356384277
],
[
4.6551618576049805,
11.165213584899902,
16.797868728637695
],
[
6.982742786407471,
11.165213584899902,
20.829357147216797
],
[
4.6551618576049805,
7.364289283752441,
19.48552703857422
],
[
6.982742786407471,
9.264751434326172,
18.14169692993164
],
[
4.6551618576049805,
7.364289283752441,
11.422550201416016
],
[
6.982742786407471,
7.364289283752441,
15.454038619995117
],
[
4.6551618576049805,
9.264751434326172,
14.110209465026855
],
[
6.982742786407471,
11.165213584899902,
12.766379356384277
],
[
0,
4.513597011566162,
19.48552703857422
],
[
2.3275809288024902,
0.7126731872558594,
18.14169692993164
],
[
0,
2.6131350994110107,
16.797868728637695
],
[
2.3275809288024902,
2.6131350994110107,
20.829357147216797
],
[
0,
0.7126731872558594,
14.110209465026855
],
[
2.3275809288024902,
2.6131350994110107,
12.766379356384277
],
[
0,
4.513597011566162,
11.422550201416016
],
[
2.3275809288024902,
4.513597011566162,
15.454038619995117
],
[
0,
10.214982032775879,
19.48552703857422
],
[
2.3275809288024902,
6.414058685302734,
18.14169692993164
],
[
0,
8.314520835876465,
16.797868728637695
],
[
2.3275809288024902,
8.314520835876465,
20.829357147216797
],
[
0,
6.414058685302734,
14.110209465026855
],
[
2.3275809288024902,
8.314520835876465,
12.766379356384277
],
[
0,
10.214982032775879,
11.422550201416016
],
[
2.3275809288024902,
10.214982032775879,
15.454038619995117
],
[
4.6551618576049805,
4.513597011566162,
19.48552703857422
],
[
6.982742786407471,
0.7126731872558594,
18.14169692993164
],
[
4.6551618576049805,
2.6131350994110107,
16.797868728637695
],
[
6.982742786407471,
2.6131350994110107,
20.829357147216797
],
[
4.6551618576049805,
0.7126731872558594,
14.110209465026855
],
[
6.982742786407471,
2.6131350994110107,
12.766379356384277
],
[
4.6551618576049805,
4.513597011566162,
11.422550201416016
],
[
6.982742786407471,
4.513597011566162,
15.454038619995117
],
[
4.6551618576049805,
10.214982032775879,
19.48552703857422
],
[
6.982742786407471,
6.414058685302734,
18.14169692993164
],
[
4.6551618576049805,
8.314520835876465,
16.797868728637695
],
[
6.982742786407471,
8.314520835876465,
20.829357147216797
],
[
4.6551618576049805,
6.414058685302734,
14.110209465026855
],
[
6.982742786407471,
8.314520835876465,
12.766379356384277
],
[
4.6551618576049805,
10.214982032775879,
11.422550201416016
],
[
6.982742786407471,
10.214982032775879,
15.454038619995117
],
[
3.7697455883026123,
5.659852981567383,
22.64016342163086
],
[
4.529745578765869,
5.659852981567383,
21.32380485534668
],
[
3.5022456645965576,
4.733205795288086,
23.103487014770508
],
[
3.172245740890503,
7.729653835296631,
23.675064086914062
],
[
3.414745569229126,
6.889609336853027,
23.255041122436523
]
] |
[
true,
true,
true
] |
C2H2Hf32Ir32O
|
C2H2Hf32Ir32O
|
A32B32C2D2E
|
[
"C",
"H",
"Hf",
"Ir",
"O"
] |
[
0.028985507246376812,
0.028985507246376812,
0.463768115942029,
0.463768115942029,
0.014492753623188406
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
6,
6,
1,
1,
8
] | 69
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_33777",
"ocp10k_58720",
"ocp100k_123777",
"ocp100k_148720",
"ocp_all_484105",
"ocp_all_509048"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000659971143053254967858
|
100065997114305325496785842497688387384644396118931981722888921740889808645608514783017438260140505277612399807863541278541150615065201543973158217613210
| 2025-04-16T16:23:41
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.068986
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1211455339218150067915708
|
12114553392181500679157080120298316559406331704820236763729213581449836213542356571524266866521402851396082056868567799052788781939198304788956258331085312
|
9004374904784054998413510612932470942822794922839849947259882348201863734877047453862880556956151831436747014376491793150902636611967205304666262420204710
|
[
[
10.464432716369629,
0,
-0.05406691133975983
],
[
0,
15.390236854553223,
0
],
[
0,
0,
34.673606872558594
]
] |
[
[
2.85937237739563,
3.8475592136383057,
15.358708381652832
],
[
0.2345617264509201,
0,
16.938215255737305
],
[
2.381465435028076,
0,
14.007779121398926
],
[
2.85937237739563,
3.8475592136383057,
21.13764190673828
],
[
0.2345617264509201,
0,
22.71714973449707
],
[
2.381465435028076,
0,
19.786712646484375
],
[
2.85937237739563,
11.542677879333496,
15.358708381652832
],
[
0.2345617264509201,
7.695118427276611,
16.938215255737305
],
[
2.381465435028076,
7.695118427276611,
14.007779121398926
],
[
2.85937237739563,
11.542677879333496,
21.13764190673828
],
[
0.2345617264509201,
7.695118427276611,
22.71714973449707
],
[
2.381465435028076,
7.695118427276611,
19.786712646484375
],
[
8.091588973999023,
3.8475592136383057,
15.331674575805664
],
[
5.466777801513672,
0,
16.911182403564453
],
[
7.613681793212891,
0,
13.980745315551758
],
[
8.091588973999023,
3.8475592136383057,
21.11060905456543
],
[
5.466777801513672,
0,
22.690114974975586
],
[
7.613681793212891,
0,
19.759679794311523
],
[
8.091588973999023,
11.542677879333496,
15.331674575805664
],
[
5.466777801513672,
7.695118427276611,
16.911182403564453
],
[
7.613681793212891,
7.695118427276611,
13.980745315551758
],
[
8.091588973999023,
11.542677879333496,
21.11060905456543
],
[
5.466777801513672,
7.695118427276611,
22.690114974975586
],
[
7.613681793212891,
7.695118427276611,
19.759679794311523
],
[
1.8592538833618164,
3.8475592136383057,
11.669465065002441
],
[
0.682174026966095,
3.8475592136383057,
14.486865043640137
],
[
3.2850217819213867,
0,
11.877912521362305
],
[
4.5678534507751465,
0,
14.757476806640625
],
[
4.352052211761475,
2.422851085662842,
16.541608810424805
],
[
3.5165460109710693,
5.27970027923584,
13.610544204711914
],
[
0.8943849205970764,
6.207841396331787,
12.844209671020508
],
[
1.7185207605361938,
1.4643954038619995,
15.715292930603027
],
[
0.8943849205970764,
1.4872769117355347,
12.844209671020508
],
[
1.7185207605361938,
6.230722904205322,
15.715292930603027
],
[
4.352052211761475,
5.2722673416137695,
16.541608810424805
],
[
3.5165460109710693,
2.4154183864593506,
13.610544204711914
],
[
1.8592538833618164,
3.8475592136383057,
17.448400497436523
],
[
0.682174026966095,
3.8475592136383057,
20.265798568725586
],
[
3.2850217819213867,
0,
17.65684700012207
],
[
4.5678534507751465,
0,
20.53641128540039
],
[
4.352052211761475,
2.422851085662842,
22.32054328918457
],
[
3.5165460109710693,
5.27970027923584,
19.38947868347168
],
[
0.8943849205970764,
6.207841396331787,
18.623144149780273
],
[
1.7185207605361938,
1.4643954038619995,
21.494226455688477
],
[
0.8943849205970764,
1.4872769117355347,
18.623144149780273
],
[
1.7185207605361938,
6.230722904205322,
21.494226455688477
],
[
4.352052211761475,
5.2722673416137695,
22.32054328918457
],
[
3.5165460109710693,
2.4154183864593506,
19.38947868347168
],
[
1.8592538833618164,
11.542677879333496,
11.669465065002441
],
[
0.682174026966095,
11.542677879333496,
14.486865043640137
],
[
3.2850217819213867,
7.695118427276611,
11.877912521362305
],
[
4.5678534507751465,
7.695118427276611,
14.757476806640625
],
[
4.352052211761475,
10.117969512939453,
16.541608810424805
],
[
3.5165460109710693,
12.97481918334961,
13.610544204711914
],
[
0.8943849205970764,
13.902959823608398,
12.844209671020508
],
[
1.7185207605361938,
9.159513473510742,
15.715292930603027
],
[
0.8943849205970764,
9.182394981384277,
12.844209671020508
],
[
1.7185207605361938,
13.925841331481934,
15.715292930603027
],
[
4.352052211761475,
12.967386245727539,
16.541608810424805
],
[
3.5165460109710693,
10.110536575317383,
13.610544204711914
],
[
1.8592538833618164,
11.542677879333496,
17.448400497436523
],
[
0.682174026966095,
11.542677879333496,
20.265798568725586
],
[
3.2850217819213867,
7.695118427276611,
17.65684700012207
],
[
4.5678534507751465,
7.695118427276611,
20.53641128540039
],
[
4.352052211761475,
10.117969512939453,
22.32054328918457
],
[
3.5165460109710693,
12.97481918334961,
19.38947868347168
],
[
0.8943849205970764,
13.902959823608398,
18.623144149780273
],
[
1.7185207605361938,
9.159513473510742,
21.494226455688477
],
[
0.8943849205970764,
9.182394981384277,
18.623144149780273
],
[
1.7185207605361938,
13.925841331481934,
21.494226455688477
],
[
4.352052211761475,
12.967386245727539,
22.32054328918457
],
[
3.5165460109710693,
10.110536575317383,
19.38947868347168
],
[
7.091470241546631,
3.8475592136383057,
11.64243221282959
],
[
5.914390563964844,
3.8475592136383057,
14.459831237792969
],
[
8.517237663269043,
0,
11.850879669189453
],
[
9.800069808959961,
0,
14.730443954467773
],
[
9.584268569946289,
2.422851085662842,
16.51457405090332
],
[
8.748762130737305,
5.27970027923584,
13.583510398864746
],
[
6.126601219177246,
6.207841396331787,
12.81717586517334
],
[
6.950736999511719,
1.4643954038619995,
15.688260078430176
],
[
6.126601219177246,
1.4872769117355347,
12.81717586517334
],
[
6.950736999511719,
6.230722904205322,
15.688260078430176
],
[
9.584268569946289,
5.2722673416137695,
16.51457405090332
],
[
8.748762130737305,
2.4154183864593506,
13.583510398864746
],
[
7.091470241546631,
3.8475592136383057,
17.42136573791504
],
[
5.914390563964844,
3.8475592136383057,
20.238765716552734
],
[
8.517237663269043,
0,
17.62981414794922
],
[
9.800069808959961,
0,
20.50937843322754
],
[
9.584268569946289,
2.422851085662842,
22.293508529663086
],
[
8.748762130737305,
5.27970027923584,
19.362443923950195
],
[
6.126601219177246,
6.207841396331787,
18.59610939025879
],
[
6.950736999511719,
1.4643954038619995,
21.467193603515625
],
[
6.126601219177246,
1.4872769117355347,
18.59610939025879
],
[
6.950736999511719,
6.230722904205322,
21.467193603515625
],
[
9.584268569946289,
5.2722673416137695,
22.293508529663086
],
[
8.748762130737305,
2.4154183864593506,
19.362443923950195
],
[
7.091470241546631,
11.542677879333496,
11.64243221282959
],
[
5.914390563964844,
11.542677879333496,
14.459831237792969
],
[
8.517237663269043,
7.695118427276611,
11.850879669189453
],
[
9.800069808959961,
7.695118427276611,
14.730443954467773
],
[
9.584268569946289,
10.117969512939453,
16.51457405090332
],
[
8.748762130737305,
12.97481918334961,
13.583510398864746
],
[
6.126601219177246,
13.902959823608398,
12.81717586517334
],
[
6.950736999511719,
9.159513473510742,
15.688260078430176
],
[
6.126601219177246,
9.182394981384277,
12.81717586517334
],
[
6.950736999511719,
13.925841331481934,
15.688260078430176
],
[
9.584268569946289,
12.967386245727539,
16.51457405090332
],
[
8.748762130737305,
10.110536575317383,
13.583510398864746
],
[
7.091470241546631,
11.542677879333496,
17.42136573791504
],
[
5.914390563964844,
11.542677879333496,
20.238765716552734
],
[
8.517237663269043,
7.695118427276611,
17.62981414794922
],
[
9.800069808959961,
7.695118427276611,
20.50937843322754
],
[
9.584268569946289,
10.117969512939453,
22.293508529663086
],
[
8.748762130737305,
12.97481918334961,
19.362443923950195
],
[
6.126601219177246,
13.902959823608398,
18.59610939025879
],
[
6.950736999511719,
9.159513473510742,
21.467193603515625
],
[
6.126601219177246,
9.182394981384277,
18.59610939025879
],
[
6.950736999511719,
13.925841331481934,
21.467193603515625
],
[
9.584268569946289,
12.967386245727539,
22.293508529663086
],
[
8.748762130737305,
10.110536575317383,
19.362443923950195
],
[
2.2061736583709717,
3.8475592136383057,
22.901823043823242
],
[
3.6490590572357178,
3.8475592136383057,
22.845096588134766
]
] |
[
true,
true,
true
] |
C2P24Pd96
|
CP12Pd48
|
A48B12C
|
[
"C",
"P",
"Pd"
] |
[
0.01639344262295082,
0.19672131147540983,
0.7868852459016393
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
6,
6
] | 122
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp10k_29087",
"ocp10k_54030",
"ocp100k_144030",
"ocp100k_119087",
"ocp_all_479415",
"ocp_all_504358"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000624716685843387218680
|
10006247166858433872186800469411161999811858379920416298020324827587443515875183679050008106051822882759502162525894203542310043824674283128169184071904350
| 2025-04-16T16:09:45
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.818121
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1656513671812908271502192
|
1656513671812908271502192436961137163602029236002095838853085387349822202609387945742716087189215591038881168689994925610032066170257920883886481980511781
|
3190290347384853336595988109587055728800197915261772331313394072866504575598763557709900203079952313992752490699544069043009251450989788840471084458798033
|
[
[
11.710592269897461,
0,
0.7512348294258118
],
[
1.8794777393341064,
10.184468269348145,
1.2520580291748047
],
[
0,
0,
30.550216674804688
]
] |
[
[
2.024052858352661,
7.7421770095825195,
19.365163803100586
],
[
4.048105716705322,
2.442291259765625,
18.36351776123047
],
[
4.192680835723877,
7.7421770095825195,
16.109813690185547
],
[
2.3132033348083496,
2.442291259765625,
14.857755661010742
],
[
2.4577786922454834,
7.7421770095825195,
12.604050636291504
],
[
0.5783008933067322,
2.442291259765625,
11.351993560791016
],
[
5.927583694458008,
7.7421770095825195,
19.615575790405273
],
[
7.951636791229248,
2.442291259765625,
18.613929748535156
],
[
8.096211433410645,
7.7421770095825195,
16.360225677490234
],
[
6.216733932495117,
2.442291259765625,
15.10816764831543
],
[
6.361309051513672,
7.7421770095825195,
12.854462623596191
],
[
4.4818315505981445,
2.442291259765625,
11.602404594421387
],
[
9.831113815307617,
7.7421770095825195,
19.86598777770996
],
[
11.855167388916016,
2.442291259765625,
18.864341735839844
],
[
11.99974250793457,
7.7421770095825195,
16.610637664794922
],
[
10.120265007019043,
2.442291259765625,
15.3585786819458
],
[
10.264840126037598,
7.7421770095825195,
13.104873657226562
],
[
8.38536262512207,
2.442291259765625,
11.852816581726074
],
[
3.9035305976867676,
9.769134521484375,
20.61722183227539
],
[
3.9035305976867676,
0.41533342003822327,
20.61722183227539
],
[
4.048105716705322,
5.578215599060059,
18.36351776123047
],
[
2.024052858352661,
4.606252670288086,
19.365163803100586
],
[
2.168628215789795,
9.769134521484375,
17.111459732055664
],
[
2.168628215789795,
0.41533342003822327,
17.111459732055664
],
[
2.3132033348083496,
5.578215599060059,
14.857755661010742
],
[
4.192681312561035,
4.606252670288086,
16.109813690185547
],
[
4.33725643157959,
9.769134521484375,
13.856109619140625
],
[
0.43372565507888794,
0.41533342003822327,
13.605697631835938
],
[
4.4818315505981445,
5.578215599060059,
11.602404594421387
],
[
2.4577784538269043,
4.606252670288086,
12.604050636291504
],
[
7.807061195373535,
9.769134521484375,
20.867633819580078
],
[
7.807061195373535,
0.41533342003822327,
20.867633819580078
],
[
7.951636791229248,
5.578215599060059,
18.613929748535156
],
[
5.927583694458008,
4.606252670288086,
19.615575790405273
],
[
6.0721588134765625,
9.769134521484375,
17.36187171936035
],
[
6.0721588134765625,
0.41533342003822327,
17.36187171936035
],
[
6.216733932495117,
5.578215599060059,
15.108166694641113
],
[
8.096211433410645,
4.606252670288086,
16.360225677490234
],
[
8.2407865524292,
9.769134521484375,
14.106520652770996
],
[
4.33725643157959,
0.41533342003822327,
13.856108665466309
],
[
8.38536262512207,
5.578215599060059,
11.852816581726074
],
[
6.361309051513672,
4.606252670288086,
12.854462623596191
],
[
11.710592269897461,
9.769134521484375,
21.118045806884766
],
[
11.710592269897461,
0.41533342003822327,
21.118045806884766
],
[
11.855167388916016,
5.578215599060059,
18.864341735839844
],
[
9.831114768981934,
4.606252670288086,
19.86598777770996
],
[
9.975689888000488,
9.769134521484375,
17.61228370666504
],
[
9.975689888000488,
0.41533342003822327,
17.61228370666504
],
[
10.120265007019043,
5.578215599060059,
15.3585786819458
],
[
11.99974250793457,
4.606252670288086,
16.610637664794922
],
[
12.144317626953125,
9.769134521484375,
14.356932640075684
],
[
8.240787506103516,
0.41533342003822327,
14.106520652770996
],
[
12.28889274597168,
5.578215599060059,
12.103227615356445
],
[
10.264840126037598,
4.606252670288086,
13.104874610900879
],
[
8.912419319152832,
3.5782785415649414,
20.884544372558594
],
[
8.808839797973633,
4.39785623550415,
21.564592361450195
],
[
8.836271286010742,
2.5729174613952637,
21.24280548095703
]
] |
[
true,
true,
true
] |
CH2Ca18Si36
|
CCa18H2Si36
|
A36B18C2D
|
[
"C",
"Ca",
"H",
"Si"
] |
[
0.017543859649122806,
0.3157894736842105,
0.03508771929824561,
0.631578947368421
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
1,
1
] | 57
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_7667",
"ocp100k_7667",
"ocp_all_7667"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000701822463498839442007
|
10007018224634988394420078463416286622608989782981211850563630814106541982319472702592637832224738487760823329504318201067896954496542641264279630281568950
| 2025-04-16T21:43:16
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.397725
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1038548047824629397538890
|
10385480478246293975388906718392519855561348904703490070021481784844086223393129601871680718999625577285774714211028738555471126782499520969043073445752753
|
4283555443913489140242222344778395054496694231887237691921743437094093308974193872697884273720427500585213984920903941211256980604684127594193873352654708
|
[
[
13.404010772705078,
0,
0
],
[
-3.3510026931762695,
9.673511505126953,
2.7360823154449463
],
[
0,
0,
32.83298873901367
]
] |
[
[
0.6159237027168274,
3.465061902999878,
18.368255615234375
],
[
-2.735079050064087,
9.269168853759766,
18.368255615234375
],
[
0.6159237027168274,
7.334466457366943,
21.104337692260742
],
[
3.9669265747070312,
5.399764537811279,
15.632173538208008
],
[
3.9669265747070312,
1.5303596258163452,
12.89609146118164
],
[
1.0595778226852417,
6.367115497589111,
18.368255615234375
],
[
1.0595778226852417,
2.497710704803467,
15.632173538208008
],
[
4.410580635070801,
0.5630084276199341,
18.368255615234375
],
[
-2.2914249897003174,
8.301817893981934,
15.632173538208008
],
[
4.410580635070801,
4.432413101196289,
21.104337692260742
],
[
-1.6755014657974243,
5.300304412841797,
18.368255615234375
],
[
5.026504039764404,
1.430899739265442,
15.632173538208008
],
[
-1.6755014657974243,
9.169709205627441,
21.104337692260742
],
[
1.6755013465881348,
7.235006809234619,
15.632173538208008
],
[
1.6755013465881348,
3.3656020164489746,
21.104337692260742
],
[
-3.220642597057122e-8,
5.044160842895508,
14.626374244689941
],
[
-3.320642605331159e-8,
1.1747560501098633,
20.098539352416992
],
[
-3.1206425887830846e-8,
8.913565635681152,
17.362457275390625
],
[
3.3510026931762695,
6.97886323928833,
20.098539352416992
],
[
3.3510026931762695,
3.1094584465026855,
17.362457275390625
],
[
7.317929267883301,
3.465061902999878,
18.368255615234375
],
[
3.9669265747070312,
9.269168853759766,
18.368255615234375
],
[
7.317929267883301,
7.334466457366943,
21.104337692260742
],
[
10.66893196105957,
5.399764537811279,
15.632173538208008
],
[
10.66893196105957,
1.5303596258163452,
12.89609146118164
],
[
7.76158332824707,
6.367115497589111,
18.368255615234375
],
[
7.76158332824707,
2.497710704803467,
15.632173538208008
],
[
11.11258602142334,
0.5630084276199341,
18.368255615234375
],
[
4.410580635070801,
8.301817893981934,
15.632173538208008
],
[
11.11258602142334,
4.432413101196289,
21.104337692260742
],
[
5.026504039764404,
5.300304412841797,
18.368255615234375
],
[
11.728509902954102,
1.430899739265442,
15.632173538208008
],
[
5.026504039764404,
9.169709205627441,
21.104337692260742
],
[
8.377507209777832,
7.235006809234619,
15.632173538208008
],
[
8.377507209777832,
3.3656020164489746,
21.104337692260742
],
[
6.702005386352539,
5.044160842895508,
14.626374244689941
],
[
6.702005386352539,
1.1747560501098633,
20.098539352416992
],
[
6.702005386352539,
8.913565635681152,
17.362457275390625
],
[
10.053008079528809,
6.97886323928833,
20.098539352416992
],
[
10.053008079528809,
3.1094584465026855,
17.362457275390625
],
[
-0.6547130942344666,
6.600864410400391,
16.48147964477539
],
[
-0.6547130942344666,
2.731459617614746,
13.745396614074707
],
[
2.696289539337158,
0.796757161617279,
16.48147964477539
],
[
2.696289539337158,
8.535566329956055,
21.953643798828125
],
[
2.696289539337158,
4.666162014007568,
19.217561721801758
],
[
-1.020788311958313,
3.698810577392578,
16.48147964477539
],
[
2.330214500427246,
9.502917289733887,
16.48147964477539
],
[
-1.020788311958313,
7.568215370178223,
19.217561721801758
],
[
2.330214500427246,
5.6335129737854,
21.953643798828125
],
[
2.330214500427246,
1.7641083002090454,
19.217561721801758
],
[
1.6755014657974243,
4.8328070640563965,
16.48147964477539
],
[
1.6755014657974243,
0.9634023308753967,
13.745397567749023
],
[
1.6755014657974243,
8.702211380004883,
19.217561721801758
],
[
-1.6755013465881348,
6.767509460449219,
21.953643798828125
],
[
5.026504039764404,
2.898104667663574,
19.217561721801758
],
[
-3.220642597057122e-8,
5.044160842895508,
20.28670310974121
],
[
-3.320642605331159e-8,
1.1747560501098633,
17.550621032714844
],
[
-3.1206425887830846e-8,
8.913565635681152,
14.814538955688477
],
[
3.3510026931762695,
6.97886323928833,
17.550621032714844
],
[
3.3510026931762695,
3.1094584465026855,
14.814538955688477
],
[
6.047292232513428,
6.600864410400391,
16.48147964477539
],
[
6.047292232513428,
2.731459617614746,
13.745396614074707
],
[
9.398295402526855,
0.796757161617279,
16.48147964477539
],
[
9.398295402526855,
8.535566329956055,
21.953643798828125
],
[
9.398295402526855,
4.666162014007568,
19.217561721801758
],
[
5.681217193603516,
3.698810577392578,
16.48147964477539
],
[
9.032219886779785,
9.502917289733887,
16.48147964477539
],
[
5.681217193603516,
7.568215370178223,
19.217561721801758
],
[
9.032219886779785,
5.6335129737854,
21.953643798828125
],
[
9.032219886779785,
1.7641083002090454,
19.217561721801758
],
[
8.377507209777832,
4.8328070640563965,
16.48147964477539
],
[
8.377507209777832,
0.9634023308753967,
13.745397567749023
],
[
8.377507209777832,
8.702211380004883,
19.217561721801758
],
[
5.026504039764404,
6.767509460449219,
21.953643798828125
],
[
11.728509902954102,
2.898104667663574,
19.217561721801758
],
[
6.702005386352539,
5.044160842895508,
20.28670310974121
],
[
6.702005386352539,
1.1747560501098633,
17.550621032714844
],
[
6.702005386352539,
8.913565635681152,
14.814538955688477
],
[
10.053008079528809,
6.97886323928833,
17.550621032714844
],
[
10.053008079528809,
3.1094584465026855,
14.814538955688477
],
[
-0.2565586268901825,
4.152587413787842,
23.51692771911621
],
[
-0.8664608597755432,
4.767739295959473,
22.267925262451172
],
[
-0.12449109554290771,
3.092735767364502,
23.581523895263672
],
[
0.13795103132724762,
4.984438419342041,
24.598031997680664
]
] |
[
true,
true,
true
] |
C2HORh40Si40
|
C2HORh40Si40
|
A40B40C2DE
|
[
"C",
"H",
"O",
"Rh",
"Si"
] |
[
0.023809523809523808,
0.011904761904761904,
0.011904761904761904,
0.47619047619047616,
0.47619047619047616
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
6,
6,
1,
8
] | 84
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_19223",
"ocp10k_44166",
"ocp100k_134166",
"ocp100k_109223",
"ocp_all_494494",
"ocp_all_469551"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000712701364486881417974
|
10007127013644868814179742657613784946529491232783073391822807939899136087432998897432272583094540422162502299380907946064946594590589546024752849309240017
| 2025-04-16T18:08:56
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.873501
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7268553675785377359425969
|
7268553675785377359425969036415687746358765350517837680608150221690248518591291932369428450496007583120499369720180753631514899016583443029506581614244141
|
1254859600990473973039392172162595789711075940066389662920055056002348911266646973514915040718676502731084640790732186023182331227108241693249387706207441
|
[
[
7.711852073669434,
0,
3.4922001361846924
],
[
-4.451513767242432,
13.644064903259277,
-0.43085938692092896
],
[
0,
0,
41.044681549072266
]
] |
[
[
6.032905578613281,
2.816302537918091,
20.44193458557129
],
[
3.065229892730713,
11.912345886230469,
16.73430633544922
],
[
4.549067974090576,
7.36432409286499,
23.718706130981445
],
[
1.3862836360931396,
1.300295352935791,
20.44193458557129
],
[
-1.5813920497894287,
10.39633846282959,
16.73430633544922
],
[
-0.09755419194698334,
5.8483171463012695,
13.457535743713379
],
[
-2.3233110904693604,
12.67034912109375,
18.372690200805664
],
[
-0.8394731283187866,
8.12232780456543,
15.09592056274414
],
[
0.6443647742271423,
3.574306011199951,
11.8191499710083
],
[
6.774824619293213,
0.5422917008399963,
18.803550720214844
],
[
3.8071486949920654,
9.638335227966309,
15.09592056274414
],
[
5.29098653793335,
5.09031343460083,
22.080320358276367
],
[
-2.1358933448791504,
13.276511192321777,
15.050939559936523
],
[
-0.6520556211471558,
8.728489875793457,
11.774168968200684
],
[
0.8317822813987732,
4.1804680824279785,
18.758569717407227
],
[
0.6923790574073792,
11.306183815002441,
19.066415786743164
],
[
2.1762168407440186,
6.758162498474121,
15.789644241333008
],
[
3.6600546836853027,
2.2101404666900635,
22.774044036865234
],
[
3.298311710357666,
10.01733684539795,
22.03533935546875
],
[
4.782149791717529,
5.469315052032471,
18.758569717407227
],
[
6.265987396240234,
0.9212934970855713,
15.481799125671387
],
[
2.1358933448791504,
13.580194473266602,
21.694440841674805
],
[
3.6197314262390137,
9.032173156738281,
18.41767120361328
],
[
5.103569030761719,
4.484151363372803,
15.140901565551758
],
[
3.759134531021118,
1.9064571857452393,
18.109825134277344
],
[
0.7914588451385498,
11.002500534057617,
14.402195930480957
],
[
2.275296688079834,
6.454478740692139,
21.3865966796875
],
[
-1.8144738674163818,
12.29134750366211,
21.694442749023438
],
[
-0.33063602447509766,
7.743326187133789,
18.41767120361328
],
[
1.1532018184661865,
3.1953041553497314,
15.140900611877441
],
[
9.854623783667193e-9,
13.428353309631348,
13.242105484008789
],
[
1.4838378429412842,
8.880331039428711,
20.226505279541016
],
[
2.9676756858825684,
4.332309722900391,
16.949735641479492
],
[
0.7419189214706421,
11.154342651367188,
21.864891052246094
],
[
2.225756883621216,
6.606320381164551,
18.58812141418457
],
[
3.7095947265625,
2.0582988262176514,
15.311349868774414
],
[
3.4573171138763428,
11.729368209838867,
19.73111343383789
],
[
4.941154956817627,
7.181346893310547,
16.454343795776367
],
[
6.424992561340332,
2.6333250999450684,
23.438743591308594
],
[
0.18760810792446136,
12.853326797485352,
16.690465927124023
],
[
1.6714459657669067,
8.305305480957031,
13.4136962890625
],
[
3.1552839279174805,
3.7572834491729736,
20.398096084594727
],
[
-1.7901277542114258,
10.01733684539795,
19.73111343383789
],
[
-0.306289941072464,
5.469315052032471,
16.454343795776367
],
[
1.1775479316711426,
0.9212934970855713,
13.177573204040527
],
[
0.9941965341567993,
1.483272671699524,
17.445127487182617
],
[
-1.973479151725769,
10.579316139221191,
13.737497329711914
],
[
-0.4896412789821625,
6.031294345855713,
20.72189712524414
],
[
4.2639055252075195,
0.3593144118785858,
20.485774993896484
],
[
1.2962297201156616,
9.455357551574707,
16.77814483642578
],
[
2.7800676822662354,
4.907336235046387,
13.501374244689941
],
[
3.27396559715271,
12.29134750366211,
23.998668670654297
],
[
4.757803440093994,
7.743326187133789,
20.72189712524414
],
[
6.241641521453857,
3.1953041553497314,
17.445127487182617
],
[
-0.42047742009162903,
7.995762825012207,
20.919620513916016
],
[
-0.409222275018692,
9.210880279541016,
21.832727432250977
],
[
-0.402850866317749,
8.889931678771973,
22.853437423706055
],
[
-1.2820746898651123,
9.802248001098633,
21.650211334228516
],
[
0.46518126130104065,
9.79578685760498,
21.637271881103516
]
] |
[
true,
true,
true
] |
C2H3Ga24Zr30
|
C2Ga24H3Zr30
|
A30B24C3D2
|
[
"C",
"Ga",
"H",
"Zr"
] |
[
0.03389830508474576,
0.4067796610169492,
0.05084745762711865,
0.5084745762711864
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
6,
6,
1,
1,
1
] | 59
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_21836",
"ocp10k_46779",
"ocp100k_136779",
"ocp100k_111836",
"ocp_all_497107",
"ocp_all_472164"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000706468961386658647776
|
10007064689613866586477768719071261319803677312147944567552053491908457250725060704178403543029117073254344248838518529724278142250402111775979700876415104
| 2025-04-16T20:10:30
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.488633
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1737981450022633306680105
|
1737981450022633306680105962837124767999156272313167502698727762566652816265209162738652507909195909295306452190369730433930190639145102827531433828640289
|
6129819817141798823088148463875035562662232105112269863776561119074164478967622972533409320901269659985140639840910454331832382305678724676369232920186805
|
[
[
8.487323760986328,
0,
0.6320819854736328
],
[
4.203639030456543,
14.914318084716797,
0.8534478545188904
],
[
0,
0,
28.6490478515625
]
] |
[
[
3.0871284008026123,
0.33290889859199524,
15.845471382141113
],
[
5.494925498962402,
6.724759578704834,
12.16366195678711
],
[
5.188948154449463,
7.790067672729492,
16.27219581604004
],
[
7.596745014190674,
14.181918144226074,
12.590386390686035
],
[
7.3307905197143555,
0.33290889859199524,
16.16151237487793
],
[
9.738587379455566,
6.724759578704834,
12.479702949523926
],
[
9.432609558105469,
7.790067672729492,
16.58823585510254
],
[
11.840407371520996,
14.181918144226074,
12.906427383422852
],
[
3.0006284713745117,
4.327815532684326,
17.006956100463867
],
[
3.306605815887451,
3.2625069618225098,
12.898423194885254
],
[
5.102447986602783,
11.784974098205566,
17.433679580688477
],
[
5.408425331115723,
10.71966552734375,
13.32514762878418
],
[
7.244290351867676,
4.327815532684326,
17.322998046875
],
[
7.550267696380615,
3.2625069618225098,
13.21446418762207
],
[
9.346110343933105,
11.784974098205566,
17.74972152709961
],
[
9.652087211608887,
10.71966552734375,
13.641188621520996
],
[
0.9918917417526245,
1.717746376991272,
15.330354690551758
],
[
5.009365081787109,
6.937884330749512,
18.683557510375977
],
[
1.2978692054748535,
0.6524380445480347,
11.221821784973145
],
[
5.315342426300049,
5.8725762367248535,
14.57502555847168
],
[
3.0937113761901855,
9.174905776977539,
15.757079124450684
],
[
7.111184597015381,
14.39504337310791,
19.11028289794922
],
[
3.399688959121704,
8.109597206115723,
11.648545265197754
],
[
7.41716194152832,
13.329734802246094,
15.001749038696289
],
[
5.235553741455078,
1.717746376991272,
15.646395683288574
],
[
9.253026962280273,
6.937884330749512,
18.99959945678711
],
[
5.541531085968018,
0.6524380445480347,
11.537862777709961
],
[
9.559004783630371,
5.8725762367248535,
14.891066551208496
],
[
7.33737325668335,
9.174905776977539,
16.0731201171875
],
[
11.354846954345703,
14.39504337310791,
19.42632293701172
],
[
7.643350601196289,
8.109597206115723,
11.96458625793457
],
[
11.660823822021484,
13.329734802246094,
15.317790031433105
],
[
7.776584148406982,
12.626133918762207,
20.11417579650879
],
[
7.7361860275268555,
13.317587852478027,
20.929746627807617
],
[
6.890739917755127,
12.025991439819336,
20.111143112182617
],
[
9.692176818847656,
11.21784782409668,
20.357769012451172
],
[
8.914718627929688,
11.789411544799805,
20.25890350341797
]
] |
[
true,
true,
true
] |
CH3Mn8ORb8Te16
|
CH3Mn8ORb8Te16
|
A16B8C8D3EF
|
[
"C",
"H",
"Mn",
"O",
"Rb",
"Te"
] |
[
0.02702702702702703,
0.08108108108108109,
0.21621621621621623,
0.02702702702702703,
0.21621621621621623,
0.43243243243243246
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
37,
37,
37,
37,
37,
37,
37,
37,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
6,
1,
1,
1,
8
] | 37
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_6515",
"ocp100k_6515",
"ocp_all_6515"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000736303450449479984106
|
10007363034504494799841068124165980262140947059784622268491897112422698449219674357746469534466918485464872222834249756561088717951871223991689680187519570
| 2025-04-16T17:09:42
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 3.162018
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6090768625338105009260148
|
6090768625338105009260148290953207440752218443860982937071552311619606054165598450813161072984933057936056152893241641490598077146679133242559115090574417
|
1571866357662254403072107061589969883018744856006072843817927886010267998361326356978689789080878219971505042856182937405270580162517056884362947014632224
|
[
[
8.448591232299805,
0,
1.0503478050231934
],
[
4.061120510101318,
14.086586952209473,
0.03852168098092079
],
[
0,
0,
32.70460510253906
]
] |
[
[
5.587162971496582,
7.526609897613525,
17.237634658813477
],
[
10.20830249786377,
13.787315368652344,
13.971026420593262
],
[
0.9660231471061707,
1.2659045457839966,
20.504241943359375
],
[
2.933666229248047,
2.4923455715179443,
14.736821174621582
],
[
6.201098918914795,
4.057521820068359,
22.35890769958496
],
[
10.82223892211914,
10.31822681427002,
19.092300415039062
],
[
6.519660472869873,
5.162498474121094,
19.796524047851562
],
[
11.140799522399902,
11.423203468322754,
16.52991485595703
],
[
3.252227544784546,
3.5973219871520996,
12.174436569213867
],
[
3.34428334236145,
1.6178829669952393,
19.412452697753906
],
[
7.965423107147217,
7.8785881996154785,
16.145845413208008
],
[
0.07685066759586334,
0.0527065135538578,
11.790367126464844
],
[
6.109043121337891,
6.036961078643799,
15.120891571044922
],
[
10.730182647705078,
12.297666549682617,
11.854283332824707
],
[
5.5490241050720215,
13.862842559814453,
18.426021575927734
],
[
4.14139986038208,
4.810519695281982,
20.88831329345703
],
[
8.762539863586426,
11.0712251663208,
17.6217041015625
],
[
9.322558403015137,
3.2453434467315674,
14.316574096679688
],
[
2.730347156524658,
5.086970806121826,
14.291180610656738
],
[
5.9977803230285645,
6.65214729309082,
21.913267135620117
],
[
10.618919372558594,
12.91285228729248,
18.646657943725586
],
[
1.2845845222473145,
2.3708808422088623,
17.941858291625977
],
[
5.905724048614502,
8.631586074829102,
14.675250053405762
],
[
9.17315673828125,
10.196762084960938,
22.29733657836914
],
[
7.386056900024414,
4.708250999450684,
13.168408393859863
],
[
2.2048981189727783,
6.273427486419678,
19.74014663696289
],
[
6.826037883758545,
12.534132957458496,
16.473539352416992
],
[
5.599143981933594,
1.259248971939087,
17.99986457824707
],
[
10.220283508300781,
7.519954204559326,
14.733256340026855
],
[
5.039124965667725,
9.08513069152832,
21.304994583129883
],
[
7.967137336730957,
3.2142012119293213,
20.675556182861328
],
[
4.13968563079834,
9.474906921386719,
16.358600616455078
],
[
4.699704647064209,
1.6490249633789062,
13.053470611572266
],
[
8.083971977233887,
13.387847900390625,
18.536338806152344
],
[
8.643990516662598,
5.5619659423828125,
15.231209754943848
],
[
3.46283221244812,
7.127141952514648,
21.802947998046875
],
[
5.280785083770752,
0.1549752801656723,
20.560619354248047
],
[
9.901925086975098,
6.415680408477783,
17.294010162353516
],
[
6.0744733810424805,
12.676385879516602,
12.977054595947266
],
[
7.590044021606445,
13.97187328338623,
14.535901069641113
],
[
6.796356201171875,
1.4504623413085938,
22.119464874267578
],
[
2.9689042568206787,
7.711167335510254,
17.802509307861328
],
[
9.137918472290039,
4.977940559387207,
19.23164939880371
],
[
5.31046724319458,
11.238645553588867,
14.914692878723145
],
[
5.870486259460449,
3.412764072418213,
11.609562873840332
],
[
5.384122848510742,
1.725742220878601,
15.52168083190918
],
[
10.00526237487793,
7.986447334289551,
12.255072593688965
],
[
4.824103832244873,
9.551623344421387,
18.826810836791992
],
[
7.282719135284424,
3.137484312057495,
18.207345962524414
],
[
3.4552674293518066,
9.398189544677734,
13.890390396118164
],
[
6.722700119018555,
10.96336555480957,
21.512475967407227
],
[
7.067698001861572,
3.6039772033691406,
15.72916316986084
],
[
3.240246295928955,
9.8646821975708,
11.41220760345459
],
[
6.507678985595703,
11.429859161376953,
19.03429412841797
],
[
4.8020758628845215,
7.015232086181641,
19.578411102294922
],
[
9.42321491241455,
13.2759370803833,
16.31180191040039
],
[
9.983234405517578,
5.4500555992126465,
13.006671905517578
],
[
3.1684679985046387,
1.0949788093566895,
16.82232666015625
],
[
7.789607524871826,
7.355684280395508,
13.555719375610352
],
[
2.6084489822387695,
8.920860290527344,
20.127456665039062
],
[
7.304747581481934,
5.67387580871582,
17.455747604370117
],
[
3.4772956371307373,
11.93458080291748,
13.13879108428955
],
[
6.7447285652160645,
13.499757766723633,
20.76087760925293
],
[
5.457590103149414,
2.7655086517333984,
20.170074462890625
],
[
10.078729629516602,
9.026213645935059,
16.903467178344727
],
[
2.190157413482666,
1.2003322839736938,
12.547988891601562
],
[
5.015625476837158,
4.003345966339111,
14.107999801635742
],
[
8.283058166503906,
5.5685224533081055,
21.730085372924805
],
[
4.455606460571289,
11.829227447509766,
17.413129806518555
],
[
2.0280933380126953,
3.6628942489624023,
20.130691528320312
],
[
6.649232864379883,
9.923599243164062,
16.86408233642578
],
[
7.209251880645752,
2.0977180004119873,
13.558953285217285
],
[
3.8237650394439697,
7.120585918426514,
15.304071426391602
],
[
8.444904327392578,
13.381290435791016,
12.037463188171387
],
[
7.651216983795166,
0.8598803281784058,
19.62102699279785
],
[
9.498373985290527,
3.768247604370117,
16.906700134277344
],
[
5.67092227935791,
10.028952598571777,
12.589744567871094
],
[
8.938355445861816,
11.59412956237793,
20.211830139160156
],
[
4.758121967315674,
6.7358479499816895,
11.983861923217773
],
[
8.025554656982422,
8.301024436950684,
19.605947494506836
],
[
0.1369822472333908,
0.47514283657073975,
15.250470161437988
],
[
4.081268310546875,
4.388083457946777,
17.42820930480957
],
[
8.702407836914062,
10.648788452148438,
14.161601066589355
],
[
3.521249294281006,
12.21396541595459,
20.733339309692383
],
[
3.9774067401885986,
1.392022728919983,
21.383268356323242
],
[
3.9261388778686523,
2.761026382446289,
21.373252868652344
],
[
2.761945962905884,
0.8923103213310242,
21.770362854003906
],
[
4.942645072937012,
0.9775775671005249,
22.262727737426758
]
] |
[
true,
true,
true
] |
Cu54Ge24NO3Sr6
|
Cu54Ge24NO3Sr6
|
A54B24C6D3E
|
[
"Cu",
"Ge",
"N",
"O",
"Sr"
] |
[
0.6136363636363636,
0.2727272727272727,
0.011363636363636364,
0.03409090909090909,
0.06818181818181818
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
38,
38,
38,
38,
38,
38,
7,
8,
8,
8
] | 88
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_34249",
"ocp10k_59192",
"ocp100k_124249",
"ocp100k_149192",
"ocp_all_484577",
"ocp_all_509520"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000890134299215767668412
|
10008901342992157676684129690090505262285733200568739780287372292212719147635853233611292910048468261614301234661741795970041181315940304846479678069786406
| 2025-04-16T17:49:42
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.101351
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1007294151870677630654962
|
10072941518706776306549623072147320688085088856937285559446067307530761936702424835619623018586688394402042079656767329868808978229249804612050779007329226
|
9354677286048946248166258828372597819152927878479779187268153273343766662497015415235490990657310075934436816804963431876910646229098809679406754685168830
|
[
[
9.868692398071289,
0,
0
],
[
0,
13.872175216674805,
-5.613274097442627
],
[
0,
0,
33.67964553833008
]
] |
[
[
1.641688346862793,
9.276335716247559,
15.156606674194336
],
[
3.2926578521728516,
6.907869338989258,
17.96324348449707
],
[
0.02340942621231079,
11.56014633178711,
12.349969863891602
],
[
3.2926578521728516,
2.340247631072998,
17.96324348449707
],
[
1.641688346862793,
13.84395694732666,
15.156606674194336
],
[
4.9109368324279785,
4.624058246612549,
15.156606674194336
],
[
1.641688346862793,
9.276335716247559,
9.54333209991455
],
[
3.2926578521728516,
6.907869338989258,
12.349969863891602
],
[
0.02340942621231079,
11.56014633178711,
6.736695766448975
],
[
3.2926578521728516,
2.340247631072998,
12.349969863891602
],
[
1.641688346862793,
13.84395694732666,
9.54333209991455
],
[
4.9109368324279785,
4.624058246612549,
9.543333053588867
],
[
6.5760345458984375,
9.276335716247559,
15.156606674194336
],
[
8.227004051208496,
6.907869338989258,
17.96324348449707
],
[
4.9577555656433105,
11.56014633178711,
12.349969863891602
],
[
8.227004051208496,
2.340247631072998,
17.96324348449707
],
[
6.5760345458984375,
13.84395694732666,
15.156606674194336
],
[
9.845282554626465,
4.624058246612549,
15.156606674194336
],
[
6.5760345458984375,
9.276335716247559,
9.54333209991455
],
[
8.227004051208496,
6.907869338989258,
12.349969863891602
],
[
4.9577555656433105,
11.56014633178711,
6.736695766448975
],
[
8.227004051208496,
2.340247631072998,
12.349969863891602
],
[
6.5760345458984375,
13.84395694732666,
9.54333209991455
],
[
9.845282554626465,
4.624058246612549,
9.543333053588867
],
[
4.106637477874756,
9.227412223815918,
16.564870834350586
],
[
0.8277085423469543,
2.2913248538970947,
16.55497932434082
],
[
4.106637477874756,
0.020704360678792,
22.178144454956055
],
[
2.4259119033813477,
4.624058246612549,
16.553138732910156
],
[
2.508434295654297,
11.56014633178711,
16.56671142578125
],
[
4.106637477874756,
9.227412223815918,
13.748343467712402
],
[
0.8277085423469543,
6.956791877746582,
16.55497932434082
],
[
3.289407968521118,
6.900466442108154,
15.156606674194336
],
[
4.106637477874756,
0.020704360678792,
19.361618041992188
],
[
1.6449381113052368,
13.836554527282715,
12.349969863891602
],
[
2.508434295654297,
11.56014633178711,
13.746500968933105
],
[
0.8277085423469543,
6.956791877746582,
19.37150764465332
],
[
0.08939307928085327,
11.56014633178711,
15.156606674194336
],
[
3.289407968521118,
2.3476502895355225,
20.769880294799805
],
[
0.8277085423469543,
2.2913248538970947,
19.37150764465332
],
[
1.6449381113052368,
9.283738136291504,
17.96324348449707
],
[
4.8449530601501465,
4.624058246612549,
17.96324348449707
],
[
2.4259119033813477,
4.624058246612549,
19.373350143432617
],
[
4.106637477874756,
9.227412223815918,
10.9515962600708
],
[
0.8277085423469543,
2.2913248538970947,
10.941705703735352
],
[
4.106637477874756,
0.020704360678792,
16.564870834350586
],
[
2.4259119033813477,
4.624058246612549,
10.939864158630371
],
[
2.508434295654297,
11.56014633178711,
10.953437805175781
],
[
4.106637477874756,
9.227412223815918,
8.135068893432617
],
[
0.8277085423469543,
6.956791877746582,
10.941705703735352
],
[
3.289407968521118,
6.900466442108154,
9.543333053588867
],
[
4.106637477874756,
0.020704360678792,
13.748343467712402
],
[
1.6449381113052368,
13.836554527282715,
6.736695766448975
],
[
2.508434295654297,
11.56014633178711,
8.13322639465332
],
[
0.8277085423469543,
6.956791877746582,
13.758233070373535
],
[
0.08939307928085327,
11.56014633178711,
9.54333209991455
],
[
3.289407968521118,
2.3476502895355225,
15.156606674194336
],
[
0.8277085423469543,
2.2913248538970947,
13.758233070373535
],
[
1.6449381113052368,
9.283738136291504,
12.349969863891602
],
[
4.8449530601501465,
4.624058246612549,
12.349969863891602
],
[
2.4259119033813477,
4.624058246612549,
13.760075569152832
],
[
9.040984153747559,
9.227412223815918,
16.564870834350586
],
[
5.762054920196533,
2.2913248538970947,
16.55497932434082
],
[
9.040984153747559,
0.020704360678792,
22.178144454956055
],
[
7.360258102416992,
4.624058246612549,
16.553138732910156
],
[
7.442780494689941,
11.56014633178711,
16.56671142578125
],
[
9.040984153747559,
9.227412223815918,
13.748343467712402
],
[
5.762054920196533,
6.956791877746582,
16.55497932434082
],
[
8.223753929138184,
6.900466442108154,
15.156606674194336
],
[
9.040984153747559,
0.020704360678792,
19.361618041992188
],
[
6.579284191131592,
13.836554527282715,
12.349969863891602
],
[
7.442780494689941,
11.56014633178711,
13.746500968933105
],
[
5.762054920196533,
6.956791877746582,
19.37150764465332
],
[
5.023739337921143,
11.56014633178711,
15.156606674194336
],
[
8.223753929138184,
2.3476502895355225,
20.769880294799805
],
[
5.762054920196533,
2.2913248538970947,
19.37150764465332
],
[
6.579284191131592,
9.283738136291504,
17.96324348449707
],
[
9.77929973602295,
4.624058246612549,
17.96324348449707
],
[
7.360258102416992,
4.624058246612549,
19.373350143432617
],
[
9.040984153747559,
9.227412223815918,
10.9515962600708
],
[
5.762054920196533,
2.2913248538970947,
10.941705703735352
],
[
9.040984153747559,
0.020704360678792,
16.564870834350586
],
[
7.360258102416992,
4.624058246612549,
10.939864158630371
],
[
7.442780494689941,
11.56014633178711,
10.953437805175781
],
[
9.040984153747559,
9.227412223815918,
8.135068893432617
],
[
5.762054920196533,
6.956791877746582,
10.941705703735352
],
[
8.223753929138184,
6.900466442108154,
9.543333053588867
],
[
9.040984153747559,
0.020704360678792,
13.748343467712402
],
[
6.579284191131592,
13.836554527282715,
6.736695766448975
],
[
7.442780494689941,
11.56014633178711,
8.13322639465332
],
[
5.762054920196533,
6.956791877746582,
13.758233070373535
],
[
5.023739337921143,
11.56014633178711,
9.54333209991455
],
[
8.223753929138184,
2.3476502895355225,
15.156606674194336
],
[
5.762054920196533,
2.2913248538970947,
13.758233070373535
],
[
6.579284191131592,
9.283738136291504,
12.349969863891602
],
[
9.77929973602295,
4.624058246612549,
12.349969863891602
],
[
7.360258102416992,
4.624058246612549,
13.760075569152832
],
[
0.06462296098470688,
12.16472053527832,
17.167545318603516
],
[
0.05259164422750473,
12.45837116241455,
18.144287109375
]
] |
[
true,
true,
true
] |
HNNb24Pd72
|
HNNb24Pd72
|
A72B24CD
|
[
"H",
"N",
"Nb",
"Pd"
] |
[
0.01020408163265306,
0.01020408163265306,
0.24489795918367346,
0.7346938775510204
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
1
] | 98
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_16669",
"ocp10k_41612",
"ocp100k_131612",
"ocp100k_106669",
"ocp_all_491940",
"ocp_all_466997"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000864047241271850545203
|
10008640472412718505452036167028968413746168556857391282630558564136850666671506694166251069827204073719946657667835572965294784639820460569940115758046559
| 2025-04-16T20:19:02
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.433021
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4655327298105672420123115
|
4655327298105672420123115794129482023543365826579350506714236942070855561084165687463559055949826564833191641237125661690619912091847430127690309214637666
|
3390734788966508555710983641798828198863411943082360043302551758263192105282144629891588145655212946862933417101242635318035332334084711338716938041967593
|
[
[
11.549187660217285,
0,
3.849729299545288
],
[
3.849729299545288,
10.776559829711914,
-3.849729299545288
],
[
0,
0,
46.19675064086914
]
] |
[
[
0,
0,
18.607025146484375
],
[
3.849729299545288,
0,
22.456754684448242
],
[
7.699458599090576,
0,
18.607025146484375
],
[
13.474052429199219,
8.082420349121094,
20.531888961791992
],
[
5.774593830108643,
8.082420349121094,
20.531888961791992
],
[
9.624322891235352,
8.082420349121094,
16.682159423828125
],
[
11.549187660217285,
5.388279914855957,
18.607025146484375
],
[
3.849729299545288,
5.388279914855957,
18.607025146484375
],
[
7.699458599090576,
5.388279914855957,
22.456754684448242
],
[
9.624322891235352,
2.6941399574279785,
20.531888961791992
],
[
1.924864649772644,
2.6941399574279785,
20.531888961791992
],
[
5.774593830108643,
2.6941399574279785,
16.682159423828125
],
[
0,
0,
26.306482315063477
],
[
3.849729299545288,
0,
30.156211853027344
],
[
7.699458599090576,
0,
26.30648422241211
],
[
13.474052429199219,
8.082420349121094,
28.231348037719727
],
[
5.774593830108643,
8.082420349121094,
28.231348037719727
],
[
9.624322891235352,
8.082420349121094,
24.38161849975586
],
[
11.549187660217285,
5.388279914855957,
26.30648422241211
],
[
3.849729299545288,
5.388279914855957,
26.306482315063477
],
[
7.699458599090576,
5.388279914855957,
30.156211853027344
],
[
9.624322891235352,
2.6941399574279785,
28.231348037719727
],
[
1.924864649772644,
2.6941399574279785,
28.231348037719727
],
[
5.774593830108643,
2.6941399574279785,
24.38161849975586
],
[
9.624322891235352,
8.082420349121094,
20.531888961791992
],
[
13.474052429199219,
8.082420349121094,
16.682159423828125
],
[
5.774593830108643,
8.082420349121094,
16.682159423828125
],
[
0,
0,
22.456754684448242
],
[
3.849729299545288,
0,
18.607025146484375
],
[
7.699458599090576,
0,
22.456754684448242
],
[
1.924864649772644,
2.6941399574279785,
16.682159423828125
],
[
5.774593830108643,
2.6941399574279785,
20.531888961791992
],
[
9.624322891235352,
2.6941399574279785,
24.38161849975586
],
[
11.549187660217285,
5.388279914855957,
22.456754684448242
],
[
3.849729299545288,
5.388279914855957,
14.757295608520508
],
[
7.699458599090576,
5.388279914855957,
18.607025146484375
],
[
9.624322891235352,
8.082420349121094,
28.231348037719727
],
[
13.474052429199219,
8.082420349121094,
24.38161849975586
],
[
5.774593830108643,
8.082420349121094,
24.38161849975586
],
[
0,
0,
30.156211853027344
],
[
3.849729299545288,
0,
26.30648422241211
],
[
7.699458599090576,
0,
30.156211853027344
],
[
1.924864649772644,
2.6941399574279785,
24.38161849975586
],
[
5.774593830108643,
2.6941399574279785,
28.231348037719727
],
[
9.624322891235352,
2.6941399574279785,
32.081077575683594
],
[
11.549187660217285,
5.388279914855957,
30.156211853027344
],
[
3.849729299545288,
5.388279914855957,
22.456754684448242
],
[
7.699458599090576,
5.388279914855957,
26.306482315063477
],
[
11.543474197387695,
6.735350131988525,
20.5376033782959
],
[
3.8440160751342773,
6.735350131988525,
20.5376033782959
],
[
7.693745136260986,
6.735350131988525,
16.68787384033203
],
[
9.618610382080078,
9.429490089416504,
14.751582145690918
],
[
13.468338966369629,
9.429490089416504,
18.60131072998047
],
[
5.768880844116211,
9.429490089416504,
18.6013126373291
],
[
11.554901123046875,
6.735350131988525,
16.67644691467285
],
[
3.855442523956299,
6.735350131988525,
16.67644691467285
],
[
7.705171585083008,
6.735350131988525,
20.52617645263672
],
[
13.479765892028809,
9.429490089416504,
22.462467193603516
],
[
5.780307292938232,
9.429490089416504,
14.763009071350098
],
[
9.630036354064941,
9.429490089416504,
18.61273765563965
],
[
11.543474197387695,
1.3470699787139893,
24.387331008911133
],
[
3.8440160751342773,
1.3470699787139893,
16.68787384033203
],
[
7.693745136260986,
1.3470699787139893,
20.5376033782959
],
[
1.9191514253616333,
4.041210174560547,
18.60131072998047
],
[
5.768880844116211,
4.041210174560547,
22.451040267944336
],
[
9.618610382080078,
4.041210174560547,
18.60131072998047
],
[
11.554901123046875,
1.3470699787139893,
20.52617645263672
],
[
3.855442523956299,
1.3470699787139893,
20.52617645263672
],
[
7.705171585083008,
1.3470699787139893,
24.375905990600586
],
[
9.630036354064941,
4.041210174560547,
22.462467193603516
],
[
1.9305778741836548,
4.041210174560547,
14.763009071350098
],
[
5.780306816101074,
4.041210174560547,
18.61273765563965
],
[
11.543474197387695,
6.735350131988525,
28.237060546875
],
[
3.8440160751342773,
6.735350131988525,
28.237060546875
],
[
7.693745136260986,
6.735350131988525,
24.387331008911133
],
[
9.618610382080078,
9.429490089416504,
22.451040267944336
],
[
13.468338966369629,
9.429490089416504,
26.300769805908203
],
[
5.768880844116211,
9.429490089416504,
26.300769805908203
],
[
11.554901123046875,
6.735350131988525,
24.375905990600586
],
[
3.855442523956299,
6.735350131988525,
24.375905990600586
],
[
7.705171585083008,
6.735350131988525,
28.225635528564453
],
[
13.479765892028809,
9.429490089416504,
30.16192626953125
],
[
5.780307292938232,
9.429490089416504,
22.462467193603516
],
[
9.630036354064941,
9.429490089416504,
26.312196731567383
],
[
11.543474197387695,
1.3470699787139893,
32.0867919921875
],
[
3.8440160751342773,
1.3470699787139893,
24.387331008911133
],
[
7.693745136260986,
1.3470699787139893,
28.237060546875
],
[
1.9191514253616333,
4.041210174560547,
26.300769805908203
],
[
5.768880844116211,
4.041210174560547,
30.15049934387207
],
[
9.618610382080078,
4.041210174560547,
26.300769805908203
],
[
11.554901123046875,
1.3470699787139893,
28.225635528564453
],
[
3.855442523956299,
1.3470699787139893,
28.225635528564453
],
[
7.705171585083008,
1.3470699787139893,
32.07536315917969
],
[
9.630036354064941,
4.041210174560547,
30.16192626953125
],
[
1.9305778741836548,
4.041210174560547,
22.462467193603516
],
[
5.780306816101074,
4.041210174560547,
26.312196731567383
],
[
11.26746940612793,
9.240777015686035,
29.645732879638672
],
[
11.313955307006836,
7.724149227142334,
29.735626220703125
],
[
11.08398151397705,
6.645104885101318,
31.855737686157227
],
[
11.131786346435547,
9.825315475463867,
30.531625747680664
],
[
11.404106140136719,
9.881882667541504,
28.386085510253906
],
[
11.177318572998047,
7.083043575286865,
30.99527359008789
]
] |
[
true,
true,
true
] |
C2H2Cu24Ga24O2S48
|
CCu12Ga12HOS24
|
A24B12C12DEF
|
[
"C",
"Cu",
"Ga",
"H",
"O",
"S"
] |
[
0.0196078431372549,
0.23529411764705882,
0.23529411764705882,
0.0196078431372549,
0.0196078431372549,
0.47058823529411764
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
29,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
6,
1,
1,
8,
8
] | 102
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_28043",
"ocp10k_52986",
"ocp100k_142986",
"ocp100k_118043",
"ocp_all_478371",
"ocp_all_503314"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000827936532815314322246
|
10008279365328153143222461363562174067039801252421836089984760798081223863245032723380592592513183498583561857458847658222989481579701116092615087663285393
| 2025-04-16T21:29:37
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -6.024298
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1302619396023788525915109
|
13026193960237885259151095990369725271997437177582988040010000309017978374336662702192298794994693867044893322530872790649507643878869963944690576196346213
|
5163221001596535312167107056577281650512612266150522560646401693673285198439350163853403253383526066180867996622962249628124452732521226887076376841035782
|
[
[
8.067974090576172,
0,
-1.5526822805404663
],
[
-5.3786492347717285,
10.19052791595459,
-3.1053645610809326
],
[
0,
0,
34.15901184082031
]
] |
[
[
0.8964415788650513,
4.714099407196045,
20.21051788330078
],
[
3.585766315460205,
4.714099407196045,
18.6578369140625
],
[
-1.7928831577301025,
4.714099407196045,
21.763200759887695
],
[
-0.8964415788650513,
2.1664676666259766,
23.31588363647461
],
[
1.7928831577301025,
2.1664676666259766,
21.763200759887695
],
[
4.482207775115967,
2.1664676666259766,
20.21051788330078
],
[
0.8964415788650513,
4.714099407196045,
17.105154037475586
],
[
3.585766315460205,
4.714099407196045,
15.552471160888672
],
[
-1.7928831577301025,
4.714099407196045,
18.6578369140625
],
[
-0.8964415788650513,
2.1664676666259766,
20.21051788330078
],
[
1.7928831577301025,
2.1664676666259766,
18.6578369140625
],
[
4.482207775115967,
2.1664676666259766,
17.105154037475586
],
[
0.8964415788650513,
4.714099407196045,
13.999789237976074
],
[
3.585766315460205,
4.714099407196045,
12.44710636138916
],
[
-1.7928831577301025,
4.714099407196045,
15.552471160888672
],
[
-0.8964415788650513,
2.1664676666259766,
17.105154037475586
],
[
1.7928831577301025,
2.1664676666259766,
15.552471160888672
],
[
4.482207775115967,
2.1664676666259766,
13.999789237976074
],
[
-1.7928831577301025,
9.80936336517334,
18.6578369140625
],
[
0.896441638469696,
9.80936336517334,
17.105154037475586
],
[
-4.482207775115967,
9.80936336517334,
20.21051788330078
],
[
-3.585766315460205,
7.2617316246032715,
21.763200759887695
],
[
-0.8964415192604065,
7.2617316246032715,
20.21051788330078
],
[
1.7928831577301025,
7.2617316246032715,
18.6578369140625
],
[
-1.7928831577301025,
9.80936336517334,
15.552471160888672
],
[
0.896441638469696,
9.80936336517334,
13.999789237976074
],
[
-4.482207775115967,
9.80936336517334,
17.105154037475586
],
[
-3.585766315460205,
7.2617316246032715,
18.6578369140625
],
[
-0.8964415192604065,
7.2617316246032715,
17.105154037475586
],
[
1.7928831577301025,
7.2617316246032715,
15.552471160888672
],
[
-1.7928831577301025,
9.80936336517334,
12.447107315063477
],
[
0.896441638469696,
9.80936336517334,
10.894424438476562
],
[
-4.482207775115967,
9.80936336517334,
13.999789237976074
],
[
-3.585766315460205,
7.2617316246032715,
15.552471160888672
],
[
-0.8964415192604065,
7.2617316246032715,
13.999789237976074
],
[
1.7928831577301025,
7.2617316246032715,
12.447107315063477
],
[
0.8964415788650513,
2.7991878986358643,
20.21051788330078
],
[
3.585766315460205,
2.7991878986358643,
21.763200759887695
],
[
6.275091171264648,
2.7991878986358643,
20.21051788330078
],
[
1.7928831577301025,
0.25155603885650635,
21.763200759887695
],
[
4.482207775115967,
0.25155603885650635,
20.21051788330078
],
[
7.17153263092041,
0.25155603885650635,
21.763200759887695
],
[
0.8964415788650513,
2.7991878986358643,
17.105154037475586
],
[
3.585766315460205,
2.7991878986358643,
18.6578369140625
],
[
6.275091171264648,
2.7991878986358643,
17.105154037475586
],
[
1.7928831577301025,
0.25155603885650635,
18.6578369140625
],
[
4.482207775115967,
0.25155603885650635,
17.105154037475586
],
[
7.17153263092041,
0.25155603885650635,
18.6578369140625
],
[
0.8964415788650513,
2.7991878986358643,
13.999789237976074
],
[
3.585766315460205,
2.7991878986358643,
15.552471160888672
],
[
6.275091171264648,
2.7991878986358643,
13.999789237976074
],
[
1.7928831577301025,
0.25155603885650635,
15.552471160888672
],
[
4.482207775115967,
0.25155603885650635,
13.999789237976074
],
[
7.17153263092041,
0.25155603885650635,
15.552471160888672
],
[
-1.7928831577301025,
7.894452095031738,
18.6578369140625
],
[
0.896441638469696,
7.894452095031738,
20.21051788330078
],
[
3.585766315460205,
7.894452095031738,
18.6578369140625
],
[
-0.8964415192604065,
5.346819877624512,
20.21051788330078
],
[
1.7928831577301025,
5.346819877624512,
18.6578369140625
],
[
4.482207775115967,
5.346819877624512,
20.21051788330078
],
[
-1.7928831577301025,
7.894452095031738,
15.552471160888672
],
[
0.896441638469696,
7.894452095031738,
17.105154037475586
],
[
3.585766315460205,
7.894452095031738,
15.552471160888672
],
[
-0.8964415192604065,
5.346819877624512,
17.105154037475586
],
[
1.7928831577301025,
5.346819877624512,
15.552471160888672
],
[
4.482207775115967,
5.346819877624512,
17.105154037475586
],
[
-1.7928831577301025,
7.894452095031738,
12.447107315063477
],
[
0.896441638469696,
7.894452095031738,
13.999789237976074
],
[
3.585766315460205,
7.894452095031738,
12.447107315063477
],
[
-0.8964415192604065,
5.346819877624512,
13.999789237976074
],
[
1.7928831577301025,
5.346819877624512,
12.447107315063477
],
[
4.482207775115967,
5.346819877624512,
13.999789237976074
],
[
-2.493459305696888e-8,
5.987915515899658,
21.245258331298828
],
[
5.6175728957441606e-8,
7.304274082183838,
22.005258560180664
],
[
5.506811362465669e-8,
3.9181149005889893,
22.440258026123047
],
[
2.325273973369235e-9,
7.108731269836426,
23.05723762512207
],
[
-0.8736579418182373,
7.8653411865234375,
21.74675178527832
],
[
0.8736580014228821,
7.8653411865234375,
21.74675178527832
],
[
2.8449646194417255e-8,
4.758159637451172,
21.955257415771484
]
] |
[
true,
true,
true
] |
C38H4OSi36
|
C38H4OSi36
|
A38B36C4D
|
[
"C",
"H",
"O",
"Si"
] |
[
0.4810126582278481,
0.05063291139240506,
0.012658227848101266,
0.45569620253164556
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
1,
1,
1,
1,
8
] | 79
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_27638",
"ocp10k_52581",
"ocp100k_142581",
"ocp100k_117638",
"ocp_all_502909",
"ocp_all_477966"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933280343157524267438094
|
493328034315752426743809463383071756255046643352896225533542030556487985309768760645112352672312599674457960311141862350739117533098042884139772225000268
| 2025-04-17T18:06:06
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.312144
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7871687619761339598693930
|
7871687619761339598693930695575841764097884537369242244971188562114777759945769520726661524128878284434883365834983066817709382112370051042800972313839071
|
10000836872922487906620223198392314697899255101325545281680509139869804723358376263227639239340215131770636565171930500084172091463098203638707581674159699
|
[
[
10.353560447692871,
0,
0
],
[
0,
17.55397605895996,
-3.4511868953704834
],
[
0,
0,
31.060680389404297
]
] |
[
[
0,
15.552335739135742,
14.448010444641113
],
[
0,
6.7753472328186035,
17.89919662475586
],
[
1.7255934476852417,
11.163841247558594,
16.173603057861328
],
[
1.7255934476852417,
2.386852979660034,
19.62479019165039
],
[
0,
15.552335739135742,
10.99682331085205
],
[
0,
6.7753472328186035,
14.448010444641113
],
[
1.7255934476852417,
11.163841247558594,
12.722416877746582
],
[
1.7255934476852417,
2.386852979660034,
16.173603057861328
],
[
0,
15.552335739135742,
7.5456366539001465
],
[
0,
6.7753472328186035,
10.99682331085205
],
[
1.7255934476852417,
11.163841247558594,
9.27122974395752
],
[
1.7255934476852417,
2.386852979660034,
12.722416877746582
],
[
3.4511866569519043,
15.552335739135742,
14.448010444641113
],
[
3.4511866569519043,
6.7753472328186035,
17.89919662475586
],
[
5.1767802238464355,
11.163841247558594,
16.173603057861328
],
[
5.1767802238464355,
2.386852979660034,
19.62479019165039
],
[
3.4511866569519043,
15.552335739135742,
10.99682331085205
],
[
3.4511866569519043,
6.7753472328186035,
14.448010444641113
],
[
5.1767802238464355,
11.163841247558594,
12.722416877746582
],
[
5.1767802238464355,
2.386852979660034,
16.173603057861328
],
[
3.4511866569519043,
15.552335739135742,
7.5456366539001465
],
[
3.4511866569519043,
6.7753472328186035,
10.99682331085205
],
[
5.1767802238464355,
11.163841247558594,
9.27122974395752
],
[
5.1767802238464355,
2.386852979660034,
12.722416877746582
],
[
6.902373790740967,
15.552335739135742,
14.448010444641113
],
[
6.902373790740967,
6.7753472328186035,
17.89919662475586
],
[
8.62796688079834,
11.163841247558594,
16.173603057861328
],
[
8.62796688079834,
2.386852979660034,
19.62479019165039
],
[
6.902373790740967,
15.552335739135742,
10.99682331085205
],
[
6.902373790740967,
6.7753472328186035,
14.448010444641113
],
[
8.62796688079834,
11.163841247558594,
12.722416877746582
],
[
8.62796688079834,
2.386852979660034,
16.173603057861328
],
[
6.902373790740967,
15.552335739135742,
7.5456366539001465
],
[
6.902373790740967,
6.7753472328186035,
10.99682331085205
],
[
8.62796688079834,
11.163841247558594,
9.27122974395752
],
[
8.62796688079834,
2.386852979660034,
12.722416877746582
],
[
0,
12.580617904663086,
17.89919662475586
],
[
0,
3.8036293983459473,
17.89919662475586
],
[
1.7255934476852417,
14.13555908203125,
16.173603057861328
],
[
1.7255934476852417,
5.358570575714111,
19.62479019165039
],
[
1.7255934476852417,
8.192123413085938,
16.173603057861328
],
[
1.7255934476852417,
16.969112396240234,
16.173603057861328
],
[
0,
9.747064590454102,
17.89919662475586
],
[
0,
0.970076322555542,
17.89919662475586
],
[
0,
12.580617904663086,
14.448010444641113
],
[
0,
3.8036293983459473,
14.448010444641113
],
[
1.7255934476852417,
14.13555908203125,
12.722416877746582
],
[
1.7255934476852417,
5.358570575714111,
16.173603057861328
],
[
1.7255934476852417,
8.192123413085938,
12.722416877746582
],
[
1.7255934476852417,
16.969112396240234,
12.722416877746582
],
[
0,
9.747064590454102,
14.448010444641113
],
[
0,
0.970076322555542,
14.448010444641113
],
[
0,
12.580617904663086,
10.99682331085205
],
[
0,
3.8036293983459473,
10.99682331085205
],
[
1.7255934476852417,
14.13555908203125,
9.27122974395752
],
[
1.7255934476852417,
5.358570575714111,
12.722416877746582
],
[
1.7255934476852417,
8.192123413085938,
9.27122974395752
],
[
1.7255934476852417,
16.969112396240234,
9.27122974395752
],
[
0,
9.747064590454102,
10.99682331085205
],
[
0,
0.970076322555542,
10.99682331085205
],
[
3.4511866569519043,
12.580617904663086,
17.89919662475586
],
[
3.4511866569519043,
3.8036293983459473,
17.89919662475586
],
[
5.1767802238464355,
14.13555908203125,
16.173603057861328
],
[
5.1767802238464355,
5.358570575714111,
19.62479019165039
],
[
5.1767802238464355,
8.192123413085938,
16.173603057861328
],
[
5.1767802238464355,
16.969112396240234,
16.173603057861328
],
[
3.4511866569519043,
9.747064590454102,
17.89919662475586
],
[
3.4511866569519043,
0.970076322555542,
17.89919662475586
],
[
3.4511866569519043,
12.580617904663086,
14.448010444641113
],
[
3.4511866569519043,
3.8036293983459473,
14.448010444641113
],
[
5.1767802238464355,
14.13555908203125,
12.722416877746582
],
[
5.1767802238464355,
5.358570575714111,
16.173603057861328
],
[
5.1767802238464355,
8.192123413085938,
12.722416877746582
],
[
5.1767802238464355,
16.969112396240234,
12.722416877746582
],
[
3.4511866569519043,
9.747064590454102,
14.448010444641113
],
[
3.4511866569519043,
0.970076322555542,
14.448010444641113
],
[
3.4511866569519043,
12.580617904663086,
10.99682331085205
],
[
3.4511866569519043,
3.8036293983459473,
10.99682331085205
],
[
5.1767802238464355,
14.13555908203125,
9.27122974395752
],
[
5.1767802238464355,
5.358570575714111,
12.722416877746582
],
[
5.1767802238464355,
8.192123413085938,
9.27122974395752
],
[
5.1767802238464355,
16.969112396240234,
9.27122974395752
],
[
3.4511866569519043,
9.747064590454102,
10.99682331085205
],
[
3.4511866569519043,
0.970076322555542,
10.99682331085205
],
[
6.902373790740967,
12.580617904663086,
17.89919662475586
],
[
6.902373790740967,
3.8036293983459473,
17.89919662475586
],
[
8.62796688079834,
14.13555908203125,
16.173603057861328
],
[
8.62796688079834,
5.358570575714111,
19.62479019165039
],
[
8.62796688079834,
8.192123413085938,
16.173603057861328
],
[
8.62796688079834,
16.969112396240234,
16.173603057861328
],
[
6.902373790740967,
9.747064590454102,
17.89919662475586
],
[
6.902373790740967,
0.970076322555542,
17.89919662475586
],
[
6.902373790740967,
12.580617904663086,
14.448010444641113
],
[
6.902373790740967,
3.8036293983459473,
14.448010444641113
],
[
8.62796688079834,
14.13555908203125,
12.722416877746582
],
[
8.62796688079834,
5.358570575714111,
16.173603057861328
],
[
8.62796688079834,
8.192123413085938,
12.722416877746582
],
[
8.62796688079834,
16.969112396240234,
12.722416877746582
],
[
6.902373790740967,
9.747064590454102,
14.448010444641113
],
[
6.902373790740967,
0.970076322555542,
14.448010444641113
],
[
6.902373790740967,
12.580617904663086,
10.99682331085205
],
[
6.902373790740967,
3.8036293983459473,
10.99682331085205
],
[
8.62796688079834,
14.13555908203125,
9.27122974395752
],
[
8.62796688079834,
5.358570575714111,
12.722416877746582
],
[
8.62796688079834,
8.192123413085938,
9.27122974395752
],
[
8.62796688079834,
16.969112396240234,
9.27122974395752
],
[
6.902373790740967,
9.747064590454102,
10.99682331085205
],
[
6.902373790740967,
0.970076322555542,
10.99682331085205
],
[
1.7255934476852417,
11.163841247558594,
18.683603286743164
],
[
1.7255934476852417,
12.480199813842773,
19.443603515625
],
[
1.7255934476852417,
9.094040870666504,
19.878602981567383
],
[
1.7255934476852417,
12.284656524658203,
20.49558448791504
],
[
0.8519354462623596,
13.041267395019531,
19.185096740722656
],
[
2.5992512702941895,
13.041267395019531,
19.185096740722656
],
[
1.7255934476852417,
9.93408489227295,
19.393604278564453
]
] |
[
true,
true,
true
] |
C2H4Hf36OPd72
|
C2H4Hf36OPd72
|
A72B36C4D2E
|
[
"C",
"H",
"Hf",
"O",
"Pd"
] |
[
0.017391304347826087,
0.034782608695652174,
0.3130434782608696,
0.008695652173913044,
0.6260869565217392
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
6,
6,
1,
1,
1,
1,
8
] | 115
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_27863",
"ocp10k_52806",
"ocp100k_142806",
"ocp100k_117863",
"ocp_all_503134",
"ocp_all_478191"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933816234442821327836964
|
4933816234442821327836964738322062801623591836942247173346209250382086875132713455740099347595729136428400050536120405728980050490419640290083033656824615
| 2025-04-16T16:45:28
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 2.520584
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7310499380684391122846470
|
7310499380684391122846470257091454506910637084462118430096533996319045409933898084368590789264969874541532259153268630858454884688486423412257084957720282
|
13015036654091844764258145103139807256682545369523050910195639245820966339101818543161878992068134801578902527943156214887684409382924088742916900766277576
|
[
[
11.017497062683105,
0,
0
],
[
0,
11.627811431884766,
0
],
[
0,
0,
34.91038131713867
]
] |
[
[
0,
4.79214334487915,
19.266515731811523
],
[
0,
1.8851906061172485,
22.178955078125
],
[
5.508748531341553,
4.79214334487915,
22.17571449279785
],
[
5.508748531341553,
1.8851906061172485,
19.269756317138672
],
[
0,
4.79214334487915,
13.448119163513184
],
[
0,
1.8851906061172485,
16.360557556152344
],
[
5.508748531341553,
4.79214334487915,
16.357318878173828
],
[
5.508748531341553,
1.8851906061172485,
13.451359748840332
],
[
0,
10.606049537658691,
19.266515731811523
],
[
0,
7.699096202850342,
22.178955078125
],
[
5.508748531341553,
10.606049537658691,
22.17571449279785
],
[
5.508748531341553,
7.699096202850342,
19.269756317138672
],
[
0,
10.606049537658691,
13.448119163513184
],
[
0,
7.699096202850342,
16.360557556152344
],
[
5.508748531341553,
10.606049537658691,
16.357318878173828
],
[
5.508748531341553,
7.699096202850342,
13.451359748840332
],
[
6.98837423324585,
3.338667154312134,
17.81353759765625
],
[
6.986734867095947,
0.4317142367362976,
20.722736358642578
],
[
9.539510726928711,
3.338667154312134,
17.81353759765625
],
[
9.537871360778809,
0.4317142367362976,
20.722736358642578
],
[
1.4796258211135864,
3.338667154312134,
20.722736358642578
],
[
1.4779863357543945,
0.4317142367362976,
17.81353759765625
],
[
4.030762195587158,
3.338667154312134,
20.722736358642578
],
[
4.029122352600098,
0.4317142367362976,
17.81353759765625
],
[
6.98837423324585,
3.338667154312134,
11.99514102935791
],
[
6.986734867095947,
0.4317142367362976,
14.904338836669922
],
[
9.539510726928711,
3.338667154312134,
11.99514102935791
],
[
9.537871360778809,
0.4317142367362976,
14.904338836669922
],
[
1.4796258211135864,
3.338667154312134,
14.904338836669922
],
[
1.4779863357543945,
0.4317142367362976,
11.99514102935791
],
[
4.030762195587158,
3.338667154312134,
14.904338836669922
],
[
4.029122352600098,
0.4317142367362976,
11.99514102935791
],
[
6.98837423324585,
9.152572631835938,
17.81353759765625
],
[
6.986734867095947,
6.245619773864746,
20.722736358642578
],
[
9.539510726928711,
9.152572631835938,
17.81353759765625
],
[
9.537871360778809,
6.245619773864746,
20.722736358642578
],
[
1.4796258211135864,
9.152572631835938,
20.722736358642578
],
[
1.4779863357543945,
6.245619773864746,
17.81353759765625
],
[
4.030762195587158,
9.152572631835938,
20.722736358642578
],
[
4.029122352600098,
6.245619773864746,
17.81353759765625
],
[
6.98837423324585,
9.152572631835938,
11.99514102935791
],
[
6.986734867095947,
6.245619773864746,
14.904338836669922
],
[
9.539510726928711,
9.152572631835938,
11.99514102935791
],
[
9.537871360778809,
6.245619773864746,
14.904338836669922
],
[
1.4796258211135864,
9.152572631835938,
14.904338836669922
],
[
1.4779863357543945,
6.245619773864746,
11.99514102935791
],
[
4.030762195587158,
9.152572631835938,
14.904338836669922
],
[
4.029122352600098,
6.245619773864746,
11.99514102935791
],
[
0,
4.79214334487915,
22.17842674255371
],
[
0,
1.8851906061172485,
19.267044067382812
],
[
8.258002281188965,
5.334044933319092,
22.72086524963379
],
[
8.258002281188965,
1.3432892560958862,
18.724605560302734
],
[
8.268242835998535,
4.250242233276367,
19.811668395996094
],
[
8.268242835998535,
2.4270920753479004,
21.633804321289062
],
[
5.508748531341553,
4.79214334487915,
19.269227981567383
],
[
5.508748531341553,
1.8851906061172485,
22.17624282836914
],
[
2.749253511428833,
5.334044933319092,
19.811668395996094
],
[
2.749253511428833,
1.3432892560958862,
21.633804321289062
],
[
2.7594947814941406,
4.250242233276367,
22.72086524963379
],
[
2.7594947814941406,
2.4270920753479004,
18.724605560302734
],
[
0,
4.79214334487915,
16.360029220581055
],
[
0,
1.8851906061172485,
13.448648452758789
],
[
8.258002281188965,
5.334044933319092,
16.902469635009766
],
[
8.258002281188965,
1.3432892560958862,
12.906208992004395
],
[
8.268242835998535,
4.250242233276367,
13.993270874023438
],
[
8.268242835998535,
2.4270920753479004,
15.815406799316406
],
[
5.508748531341553,
4.79214334487915,
13.450831413269043
],
[
5.508748531341553,
1.8851906061172485,
16.357847213745117
],
[
2.749253511428833,
5.334044933319092,
13.993270874023438
],
[
2.749253511428833,
1.3432892560958862,
15.815406799316406
],
[
2.7594947814941406,
4.250242233276367,
16.902469635009766
],
[
2.7594947814941406,
2.4270920753479004,
12.906208992004395
],
[
0,
10.606049537658691,
22.17842674255371
],
[
0,
7.699096202850342,
19.267044067382812
],
[
8.258002281188965,
11.147951126098633,
22.72086524963379
],
[
8.258002281188965,
7.157195091247559,
18.724605560302734
],
[
8.268242835998535,
10.06414794921875,
19.811668395996094
],
[
8.268242835998535,
8.240998268127441,
21.633804321289062
],
[
5.508748531341553,
10.606049537658691,
19.269227981567383
],
[
5.508748531341553,
7.699096202850342,
22.17624282836914
],
[
2.749253511428833,
11.147951126098633,
19.811668395996094
],
[
2.749253511428833,
7.157195091247559,
21.633804321289062
],
[
2.7594947814941406,
10.06414794921875,
22.72086524963379
],
[
2.7594947814941406,
8.240998268127441,
18.724605560302734
],
[
0,
10.606049537658691,
16.360029220581055
],
[
0,
7.699096202850342,
13.448648452758789
],
[
8.258002281188965,
11.147951126098633,
16.902469635009766
],
[
8.258002281188965,
7.157195091247559,
12.906208992004395
],
[
8.268242835998535,
10.06414794921875,
13.993270874023438
],
[
8.268242835998535,
8.240998268127441,
15.815406799316406
],
[
5.508748531341553,
10.606049537658691,
13.450831413269043
],
[
5.508748531341553,
7.699096202850342,
16.357847213745117
],
[
2.749253511428833,
11.147951126098633,
13.993270874023438
],
[
2.749253511428833,
7.157195091247559,
15.815406799316406
],
[
2.7594947814941406,
10.06414794921875,
16.902469635009766
],
[
2.7594947814941406,
8.240998268127441,
12.906208992004395
],
[
0,
6.021899700164795,
24.798425674438477
],
[
0,
4.79214334487915,
24.08842658996582
],
[
0,
6.905245780944824,
25.308425903320312
],
[
0,
3.6056888103485107,
24.773426055908203
]
] |
[
true,
true,
true
] |
HGa16Ge48N2Ni32O
|
Ga16Ge48HN2Ni32O
|
A48B32C16D2EF
|
[
"Ga",
"Ge",
"H",
"N",
"Ni",
"O"
] |
[
0.16,
0.48,
0.01,
0.02,
0.32,
0.01
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
7,
7,
1,
8
] | 100
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_20904",
"ocp10k_45847",
"ocp100k_135847",
"ocp100k_110904",
"ocp_all_496175",
"ocp_all_471232"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933728314085026901213420
|
4933728314085026901213420573815116103777782610597962688459288461399862702796430213251056606238884193891293539088169916673944340256950357483345209405516176
| 2025-04-16T20:21:55
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.730954
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1195361502987723228292737
|
11953615029877232282927376380984000802447851580651956364833095924570487734656398161174312017343206647418014428348947787865681878701352657919991721054437921
|
5561728215320725707222556337585879605657256156765479981151330504220353532335155806922245419706100175426798081716528657217295103268400305042239418953592416
|
[
[
8.617417335510254,
0,
-0.8764832019805908
],
[
-2.7534677982330322,
10.225051879882812,
0.8713709712028503
],
[
0,
0,
29.71541404724121
]
] |
[
[
4.63191032409668,
7.575610637664795,
13.272725105285645
],
[
1.9591424465179443,
4.167259693145752,
15.823753356933594
],
[
7.903791904449463,
0.7589089274406433,
17.49829864501953
],
[
7.726387023925781,
2.649441719055176,
14.8857421875
],
[
2.3001513481140137,
9.466143608093262,
18.308141708374023
],
[
1.7817376852035522,
6.057792663574219,
13.211196899414062
],
[
0.7999126315116882,
6.6846923828125,
17.972667694091797
],
[
0.2814989387989044,
3.276341676712036,
12.87572193145752
],
[
3.4726808071136475,
10.093043327331543,
15.421638488769531
],
[
0.26819947361946106,
0.13200920820236206,
13.613311767578125
],
[
3.459381341934204,
6.9487104415893555,
16.15922737121582
],
[
0.7866131663322449,
3.5403599739074707,
18.710256576538086
],
[
1.1036409139633179,
6.478564262390137,
15.539204597473145
],
[
7.048290252685547,
3.0702133178710938,
17.2137508392334
],
[
3.7764089107513428,
9.88691520690918,
12.988175392150879
],
[
-0.2545146942138672,
9.72764778137207,
13.504666328430176
],
[
5.6901350021362305,
6.319296836853027,
15.179211616516113
],
[
3.017366647720337,
2.9109458923339844,
17.730239868164062
],
[
5.850192546844482,
5.609930992126465,
19.351715087890625
],
[
5.3317790031433105,
2.201580286026001,
14.254770278930664
],
[
-0.09445692598819733,
9.018281936645508,
17.677169799804688
],
[
-1.5908986330032349,
8.02347183227539,
14.780180931091309
],
[
4.353750705718994,
4.615121364593506,
16.45472526550293
],
[
1.6809827089309692,
1.2067705392837524,
19.005754470825195
],
[
6.668162822723389,
3.9057555198669434,
12.979255676269531
],
[
3.995394706726074,
0.4974048137664795,
15.53028392791748
],
[
-1.4308409690856934,
7.314106464385986,
18.95268440246582
],
[
3.1556529998779297,
7.154839038848877,
18.59269142150879
],
[
2.6372392177581787,
3.746488094329834,
13.495745658874512
],
[
-0.03552878275513649,
0.33813735842704773,
16.04677391052246
],
[
4.492036819458008,
8.859014511108398,
17.317176818847656
],
[
1.8192689418792725,
5.4506635665893555,
19.868206024169922
],
[
1.300855278968811,
2.0423128604888916,
14.771260261535645
],
[
2.4400248527526855,
8.1827392578125,
14.263689994812012
],
[
-0.23274314403533936,
4.774388790130615,
16.81471824645996
],
[
5.711906433105469,
1.3660380840301514,
18.4892635345459
],
[
-0.9786118268966675,
5.768851280212402,
14.885642051696777
],
[
4.966037750244141,
2.3605003356933594,
16.56018829345703
],
[
-0.46019816398620605,
9.177202224731445,
19.982587814331055
],
[
5.237905502319336,
7.864552021026611,
19.246253967285156
],
[
4.719491958618164,
4.456201076507568,
14.149308204650879
],
[
2.0467240810394287,
1.047850251197815,
16.700336456298828
],
[
0.5447841286659241,
8.702550888061523,
15.448793411254883
],
[
6.489433288574219,
5.294200420379639,
17.12333869934082
],
[
5.971019744873047,
1.8858494758605957,
12.02639389038086
],
[
-2.23013973236084,
8.339202880859375,
17.008556365966797
],
[
3.7145097255706787,
4.930851936340332,
18.683101654052734
],
[
3.196096181869507,
1.5225012302398682,
13.586156845092773
],
[
-0.1467311531305313,
2.834768295288086,
19.860130310058594
],
[
-0.0121469646692276,
3.8517119884490967,
20.98178482055664
],
[
-0.09293024241924286,
1.7884279489517212,
20.077333450317383
],
[
0.136394202709198,
3.5212466716766357,
21.988576889038086
],
[
-0.06594785302877426,
4.898052215576172,
20.76458168029785
]
] |
[
true,
true,
true
] |
C2H3Ge12Ni24P12
|
C2Ge12H3Ni24P12
|
A24B12C12D3E2
|
[
"C",
"Ge",
"H",
"Ni",
"P"
] |
[
0.03773584905660377,
0.22641509433962265,
0.05660377358490566,
0.4528301886792453,
0.22641509433962265
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
6,
6,
1,
1,
1
] | 53
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_16707",
"ocp10k_41650",
"ocp100k_131650",
"ocp100k_106707",
"ocp_all_491978",
"ocp_all_467035"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933414530182943731344438
|
4933414530182943731344438228308702213646482950361031057474092745620867302394253991228078640350142429638794180387556298738699761298759015783124631575626163
| 2025-04-16T20:51:24
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 3.3367
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1284099934284881796249745
|
1284099934284881796249745075680369383281394877915002229812265803695822939656505171523443498376009071242071641550375465330048242203347552673606153896669441
|
4800399658591801938425040140346088692864067364842453763142945428076078230369381792973167835783521886005713750647182714181800437597887668677443787563448835
|
[
[
18.53880500793457,
0,
-0.14667730033397675
],
[
11.212967872619629,
7.45879602432251,
2.0569896697998047
],
[
0,
0,
32.053382873535156
]
] |
[
[
3.3711085319519043,
1.3785598278045654,
11.894610404968262
],
[
25.684938430786133,
6.972656726837158,
21.34069061279297
],
[
18.24699592590332,
5.10795783996582,
18.191997528076172
],
[
10.809051513671875,
3.2432587146759033,
15.043303489685059
],
[
20.975608825683594,
2.329822540283203,
18.73386001586914
],
[
13.537665367126465,
0.46512359380722046,
15.585166931152344
],
[
17.31268882751465,
6.059220790863037,
14.493462562561035
],
[
9.87474536895752,
4.194521903991699,
22.02923011779785
],
[
16.35948371887207,
2.3109092712402344,
13.395618438720703
],
[
8.921539306640625,
0.44621023535728455,
20.931385040283203
],
[
12.696563720703125,
6.040307521820068,
19.83968162536621
],
[
23.797426223754883,
4.175608158111572,
16.5443115234375
],
[
11.76225757598877,
6.991570472717285,
16.14114761352539
],
[
22.863121032714844,
5.126871109008789,
12.84577751159668
],
[
15.425176620483398,
3.262172222137451,
20.38154411315918
],
[
7.987233638763428,
1.3974730968475342,
17.232851028442383
],
[
20.046802520751953,
3.1570627689361572,
14.795865058898926
],
[
12.60886001586914,
1.2923637628555298,
11.647171974182129
],
[
16.38388442993164,
6.886460781097412,
21.23992919921875
],
[
8.945940971374512,
5.021761894226074,
18.091236114501953
],
[
4.095370769500732,
0.5227305889129639,
15.732884407043457
],
[
26.40920066833496,
6.116827487945557,
14.494503021240234
],
[
18.97125816345215,
4.252128601074219,
22.030271530151367
],
[
11.53331470489502,
2.387429714202881,
18.88157844543457
],
[
7.058428764343262,
2.2247133255004883,
13.2948579788208
],
[
18.159290313720703,
0.3600142300128937,
20.68394660949707
],
[
21.934314727783203,
5.954111576080322,
19.592243194580078
],
[
14.49637222290039,
4.089412212371826,
16.44355010986328
],
[
5.982882976531982,
3.31977915763855,
20.52926254272461
],
[
17.0837459564209,
1.4550800323486328,
17.2338924407959
],
[
20.8587703704834,
7.049177169799805,
16.142189025878906
],
[
13.42082691192627,
5.184478282928467,
12.99349594116211
],
[
5.089086532592773,
0.5541792511940002,
13.26181411743164
],
[
27.402915954589844,
6.148276329040527,
22.70789337158203
],
[
19.96497344970703,
4.2835774421691895,
19.559200286865234
],
[
12.527029991149902,
2.4188783168792725,
16.410507202148438
],
[
19.324111938476562,
0.6850224137306213,
18.425416946411133
],
[
23.099136352539062,
6.279119491577148,
17.33371353149414
],
[
15.661192893981934,
4.4144206047058105,
14.185020446777344
],
[
8.223249435424805,
2.5497214794158936,
21.720787048339844
],
[
4.095524311065674,
1.5657734870910645,
20.351987838745117
],
[
26.40935516357422,
7.159870624542236,
19.11360740661621
],
[
18.971410751342773,
5.295171737670898,
15.964913368225098
],
[
11.533468246459961,
3.4304726123809814,
12.8162202835083
],
[
12.71207046508789,
7.417067050933838,
14.031092643737793
],
[
23.81293296813965,
5.5523681640625,
21.420183181762695
],
[
16.374988555908203,
3.687668800354004,
18.2714900970459
],
[
8.93704605102539,
1.8229697942733765,
15.122796058654785
],
[
18.07746124267578,
1.486528754234314,
14.762821197509766
],
[
21.85248565673828,
7.080626010894775,
13.671117782592773
],
[
14.414542198181152,
5.215926647186279,
21.206884384155273
],
[
6.976598739624023,
3.3512277603149414,
18.058191299438477
],
[
17.548704147338867,
7.2114691734313965,
18.981399536132812
],
[
10.110761642456055,
5.3467698097229,
15.8327054977417
],
[
21.211624145507812,
3.4820709228515625,
12.537335395812988
],
[
13.773680686950684,
1.617371916770935,
20.073102951049805
],
[
13.420980453491211,
6.227520942687988,
17.612598419189453
],
[
24.52184295654297,
4.36282205581665,
14.317228317260742
],
[
17.083898544311523,
2.4981231689453125,
11.168535232543945
],
[
9.645956039428711,
0.6334240436553955,
18.704301834106445
],
[
21.9254207611084,
2.755319356918335,
16.623804092407227
],
[
14.48747730255127,
0.8906202912330627,
13.47511100769043
],
[
18.262500762939453,
6.48471736907959,
12.383407592773438
],
[
10.82455825805664,
4.620018482208252,
19.919174194335938
],
[
9.747010231018066,
2.469176769256592,
20.424236297607422
],
[
10.431588172912598,
1.63620924949646,
21.269468307495117
]
] |
[
true,
true,
true
] |
Ag16Ga16NOS32
|
Ag16Ga16NOS32
|
A32B16C16DE
|
[
"Ag",
"Ga",
"N",
"O",
"S"
] |
[
0.24242424242424243,
0.24242424242424243,
0.015151515151515152,
0.015151515151515152,
0.48484848484848486
] |
[
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
8
] | 66
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_8580",
"ocp100k_8580",
"ocp_all_8580"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4933699963492009775521405
|
4933699963492009775521405780861116255846596753255527069697400211588146464775574889878121599799305584579528311504251973163086879052097367836202658990890103
| 2025-04-16T16:33:14
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.97919
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8692055764363023638674744
|
8692055764363023638674744513712300897926349897411816021148924958394824932375454634819406119276681391067462750503938488013792929431802659159546064600125366
|
10797532982016107482059246306366868095255110330574352621808984631715090178732383290443941211181078648032181905723887685628440614556546023095219625962623653
|
[
[
8.957490921020508,
0,
0
],
[
-2.239372730255127,
13.90467643737793,
-2.239372730255127
],
[
0,
0,
31.351219177246094
]
] |
[
[
4.229000083455503e-8,
13.890522956848145,
15.862223625183105
],
[
4.3540001826158914e-8,
6.938185214996338,
18.10159683227539
],
[
2.239372730255127,
6.966491222381592,
15.862223625183105
],
[
-4.478999926504912e-8,
0.014153013937175274,
15.862224578857422
],
[
2.070432714162962e-8,
9.396225929260254,
15.862223625183105
],
[
2.1954328133233503e-8,
2.44388747215271,
18.10159683227539
],
[
2.239372730255127,
11.46078872680664,
15.862223625183105
],
[
-2.3204327348480547e-8,
4.508450508117676,
15.862223625183105
],
[
4.229000083455503e-8,
13.890522956848145,
11.383478164672852
],
[
4.3540001826158914e-8,
6.938185214996338,
13.622851371765137
],
[
2.239372730255127,
6.966491222381592,
11.383478164672852
],
[
-4.478999926504912e-8,
0.014153013937175274,
11.383478164672852
],
[
2.070432714162962e-8,
9.396225929260254,
11.383478164672852
],
[
2.1954328133233503e-8,
2.44388747215271,
13.622851371765137
],
[
2.239372730255127,
11.46078872680664,
11.383478164672852
],
[
-2.3204327348480547e-8,
4.508450508117676,
11.383478164672852
],
[
4.478745460510254,
13.890522956848145,
15.862223625183105
],
[
4.478745460510254,
6.938185214996338,
18.10159683227539
],
[
6.718118190765381,
6.966491222381592,
15.862223625183105
],
[
4.478745460510254,
0.014153013937175274,
15.862224578857422
],
[
4.478745460510254,
9.396225929260254,
15.862223625183105
],
[
4.478745460510254,
2.44388747215271,
18.10159683227539
],
[
6.718118190765381,
11.46078872680664,
15.862223625183105
],
[
4.478745460510254,
4.508450508117676,
15.862223625183105
],
[
4.478745460510254,
13.890522956848145,
11.383478164672852
],
[
4.478745460510254,
6.938185214996338,
13.622851371765137
],
[
6.718118190765381,
6.966491222381592,
11.383478164672852
],
[
4.478745460510254,
0.014153013937175274,
11.383478164672852
],
[
4.478745460510254,
9.396225929260254,
11.383478164672852
],
[
4.478745460510254,
2.44388747215271,
13.622851371765137
],
[
6.718118190765381,
11.46078872680664,
11.383478164672852
],
[
4.478745460510254,
4.508450508117676,
11.383478164672852
],
[
2.239372730255127,
4.8005218505859375,
18.10159683227539
],
[
-2.113112795854022e-9,
11.752860069274902,
18.10159683227539
],
[
2.239372730255127,
2.1518166065216064,
15.862223625183105
],
[
2.239372730255127,
9.104154586791992,
18.10159683227539
],
[
2.239372730255127,
4.8005218505859375,
13.622851371765137
],
[
-2.113112795854022e-9,
11.752860069274902,
13.622851371765137
],
[
2.239372730255127,
2.1518166065216064,
11.383478164672852
],
[
2.239372730255127,
9.104154586791992,
13.622851371765137
],
[
6.718118190765381,
4.8005218505859375,
18.10159683227539
],
[
4.478745460510254,
11.752860069274902,
18.10159683227539
],
[
6.718118190765381,
2.1518166065216064,
15.862223625183105
],
[
6.718118190765381,
9.104154586791992,
18.10159683227539
],
[
6.718118190765381,
4.8005218505859375,
13.622851371765137
],
[
4.478745460510254,
11.752860069274902,
13.622851371765137
],
[
6.718118190765381,
2.1518166065216064,
11.383478164672852
],
[
6.718118190765381,
9.104154586791992,
13.622851371765137
],
[
5.953760147094727,
10.92995834350586,
19.734472274780273
],
[
6.135542869567871,
9.956740379333496,
20.752410888671875
],
[
6.030918121337891,
11.922192573547363,
19.957897186279297
],
[
6.266119003295898,
9.257668495178223,
21.48360824584961
]
] |
[
true,
true,
true
] |
H2In32N2Zr16
|
HIn16NZr8
|
A16B8CD
|
[
"H",
"In",
"N",
"Zr"
] |
[
0.038461538461538464,
0.6153846153846154,
0.038461538461538464,
0.3076923076923077
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
7,
7,
1,
1
] | 52
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_30903",
"ocp10k_55846",
"ocp100k_145846",
"ocp100k_120903",
"ocp_all_481231",
"ocp_all_506174"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934407450867304697250133
|
4934407450867304697250133336398244177994131122952528873966593437938161131637784065471192060324925304767082928396105992934159892497906337226584852079947076
| 2025-04-16T16:08:27
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.223309
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1039873512508194908244919
|
10398735125081949082449197188387682716939993988779200828996805661082641456230759918402903211642260456682645144629284728581989667553239071364825288439851736
|
2397234453934057151723669970455262809057464049506702238539955493192477925724464687035272218350680932763165841051093831022494010235176188969243323696622161
|
[
[
13.795402526855469,
0,
-5.525125503540039
],
[
6.177450656890869,
6.963772296905518,
0.34824496507644653
],
[
0,
0,
39.97156524658203
]
] |
[
[
7.807234764099121,
2.3212573528289795,
18.910049438476562
],
[
5.267917156219482,
4.642514705657959,
17.536876678466797
],
[
3.448850631713867,
0,
23.045785903930664
],
[
14.704936027526855,
2.3212573528289795,
16.14748764038086
],
[
12.165618896484375,
4.642514705657959,
14.774312973022461
],
[
10.346551895141602,
0,
20.283222198486328
],
[
8.716768264770508,
4.642514705657959,
16.155593872070312
],
[
0,
0,
24.427066802978516
],
[
4.358384132385254,
2.3212573528289795,
20.291330337524414
],
[
15.614469528198242,
4.642514705657959,
13.39303207397461
],
[
6.897701263427734,
0,
21.664505004882812
],
[
11.256085395812988,
2.3212573528289795,
17.52876853942871
],
[
7.751018524169922,
5.006361961364746,
18.556549072265625
],
[
5.931951522827148,
0.36384686827659607,
14.0725679397583
],
[
3.392634391784668,
2.6851043701171875,
22.692285537719727
],
[
10.716443061828613,
6.697188377380371,
20.92746353149414
],
[
1.9996752738952637,
2.054673671722412,
19.206043243408203
],
[
6.358059406280518,
4.3759307861328125,
15.070307731628418
],
[
6.717092514038086,
2.587841272354126,
21.376617431640625
],
[
11.07547664642334,
4.9090986251831055,
17.240880966186523
],
[
2.358708620071411,
0.2665838599205017,
15.519462585449219
],
[
7.143200397491455,
6.599925518035889,
22.374357223510742
],
[
5.32413387298584,
1.9574105739593506,
17.890377044677734
],
[
9.682518005371094,
4.27866792678833,
13.754640579223633
],
[
14.648719787597656,
5.006361961364746,
15.793986320495605
],
[
12.829652786254883,
0.36384686827659607,
11.310005187988281
],
[
10.290335655212402,
2.6851043701171875,
19.92972183227539
],
[
17.614145278930664,
6.697188377380371,
18.164899826049805
],
[
8.897377014160156,
2.054673671722412,
16.4434814453125
],
[
13.255760192871094,
4.3759307861328125,
12.307744979858398
],
[
13.61479377746582,
2.587841272354126,
18.614055633544922
],
[
17.97317886352539,
4.9090986251831055,
14.478318214416504
],
[
9.256409645080566,
0.2665838599205017,
12.7568998336792
],
[
14.040902137756348,
6.599925518035889,
19.61179542541504
],
[
12.221835136413574,
1.9574105739593506,
15.127814292907715
],
[
16.580219268798828,
4.27866792678833,
10.992076873779297
],
[
7.304769515991211,
1.8774405717849731,
23.049360275268555
],
[
7.618607044219971,
1.4980642795562744,
23.942657470703125
]
] |
[
true,
true,
true
] |
HNSe24Ti6Zr6
|
HNSe24Ti6Zr6
|
A24B6C6DE
|
[
"H",
"N",
"Se",
"Ti",
"Zr"
] |
[
0.02631578947368421,
0.02631578947368421,
0.631578947368421,
0.15789473684210525,
0.15789473684210525
] |
[
40,
40,
40,
40,
40,
40,
22,
22,
22,
22,
22,
22,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
7,
1
] | 38
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_24095",
"ocp10k_49038",
"ocp100k_114095",
"ocp100k_139038",
"ocp_all_499366",
"ocp_all_474423"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934620527648871966673990
|
4934620527648871966673990768447414363870768328102994825336194117352538510659446339924998371199199748505256090634543993857692177346346002429989299658705319
| 2025-04-16T19:01:02
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.62855
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5452134086590362543084854
|
545213408659036254308485479723175643051637952917278913657032001695268258259568483205138362859537986428863438776729240969021717429279868057413125403761095
|
8920424659280126263111758870127679026473201666448272701367205457185475256688524504138921757507326682655287906429066309325684522003045875143254298284487965
|
[
[
15.492338180541992,
0,
3.8305819034576416
],
[
2.84140944480896,
10.702898979187012,
1.8057574033737183
],
[
0,
0,
39.89250946044922
]
] |
[
[
4.2350311279296875,
4.2811598777771,
15.783235549926758
],
[
7.049357891082764,
3.210869789123535,
17.69852638244629
],
[
0,
0,
19.61381721496582
],
[
2.1175155639648438,
2.14057993888855,
17.69852638244629
],
[
4.93184232711792,
1.070289969444275,
19.61381721496582
],
[
4.2350311279296875,
4.2811598777771,
22.431987762451172
],
[
7.049357891082764,
3.210869789123535,
24.347278594970703
],
[
0,
0,
26.262569427490234
],
[
2.1175155639648438,
2.14057993888855,
24.347278594970703
],
[
4.93184232711792,
1.070289969444275,
26.262569427490234
],
[
5.655735969543457,
9.632609367370605,
16.686113357543945
],
[
8.470062255859375,
8.5623197555542,
18.60140609741211
],
[
1.42070472240448,
5.351449489593506,
20.51669692993164
],
[
3.5382204055786133,
7.492029666900635,
18.60140609741211
],
[
6.3525471687316895,
6.42173957824707,
20.51669692993164
],
[
5.655735969543457,
9.632609367370605,
23.33486557006836
],
[
8.470062255859375,
8.5623197555542,
25.25015640258789
],
[
1.42070472240448,
5.351449489593506,
27.165447235107422
],
[
3.5382204055786133,
7.492029666900635,
25.25015640258789
],
[
6.3525471687316895,
6.42173957824707,
27.165447235107422
],
[
11.981200218200684,
4.2811598777771,
17.69852638244629
],
[
14.795526504516602,
3.210869789123535,
19.61381721496582
],
[
7.746169090270996,
0,
21.52910804748535
],
[
9.86368465423584,
2.14057993888855,
19.61381721496582
],
[
12.678010940551758,
1.070289969444275,
21.52910804748535
],
[
11.981200218200684,
4.2811598777771,
24.347278594970703
],
[
14.795526504516602,
3.210869789123535,
26.262569427490234
],
[
7.746169090270996,
0,
28.177860260009766
],
[
9.86368465423584,
2.14057993888855,
26.262569427490234
],
[
12.678010940551758,
1.070289969444275,
28.177860260009766
],
[
13.401905059814453,
9.632609367370605,
18.601404190063477
],
[
16.216232299804688,
8.5623197555542,
20.51669692993164
],
[
9.166873931884766,
5.351449489593506,
22.431987762451172
],
[
11.28438949584961,
7.492029666900635,
20.51669692993164
],
[
14.098715782165527,
6.42173957824707,
22.431987762451172
],
[
13.401905059814453,
9.632609367370605,
25.25015640258789
],
[
16.216232299804688,
8.5623197555542,
27.165447235107422
],
[
9.166873931884766,
5.351449489593506,
29.080738067626953
],
[
11.28438949584961,
7.492029666900635,
27.165447235107422
],
[
14.098715782165527,
6.42173957824707,
29.080738067626953
],
[
4.2350311279296875,
4.2811598777771,
19.10761070251465
],
[
7.049357891082764,
3.210869789123535,
21.02290153503418
],
[
0,
0,
16.28944206237793
],
[
2.1175155639648438,
2.14057993888855,
14.374151229858398
],
[
4.93184232711792,
1.070289969444275,
16.28944206237793
],
[
4.2350311279296875,
4.2811598777771,
25.756362915039062
],
[
7.049357891082764,
3.210869789123535,
27.671653747558594
],
[
0,
0,
22.938194274902344
],
[
2.1175155639648438,
2.14057993888855,
21.02290153503418
],
[
4.93184232711792,
1.070289969444275,
22.938194274902344
],
[
5.655735969543457,
9.632609367370605,
20.01049041748047
],
[
8.470062255859375,
8.5623197555542,
21.92578125
],
[
1.42070472240448,
5.351449489593506,
17.192319869995117
],
[
3.5382204055786133,
7.492029666900635,
15.277029037475586
],
[
6.3525471687316895,
6.42173957824707,
17.192319869995117
],
[
5.655735969543457,
9.632609367370605,
26.65924072265625
],
[
8.470062255859375,
8.5623197555542,
28.574533462524414
],
[
1.42070472240448,
5.351449489593506,
23.84107208251953
],
[
3.5382204055786133,
7.492029666900635,
21.92578125
],
[
6.3525471687316895,
6.42173957824707,
23.84107208251953
],
[
11.981200218200684,
4.2811598777771,
21.022903442382812
],
[
14.795526504516602,
3.210869789123535,
22.938194274902344
],
[
7.746169090270996,
0,
18.20473289489746
],
[
9.86368465423584,
2.14057993888855,
16.28944206237793
],
[
12.678010940551758,
1.070289969444275,
18.20473289489746
],
[
11.981200218200684,
4.2811598777771,
27.671653747558594
],
[
14.795526504516602,
3.210869789123535,
29.586944580078125
],
[
7.746169090270996,
0,
24.853485107421875
],
[
9.86368465423584,
2.14057993888855,
22.93819236755371
],
[
12.678010940551758,
1.070289969444275,
24.853485107421875
],
[
13.401905059814453,
9.632609367370605,
21.92578125
],
[
16.216232299804688,
8.5623197555542,
23.84107208251953
],
[
9.166873931884766,
5.351449489593506,
19.10761070251465
],
[
11.28438949584961,
7.492029666900635,
17.192319869995117
],
[
14.098715782165527,
6.42173957824707,
19.10761070251465
],
[
13.401905059814453,
9.632609367370605,
28.574533462524414
],
[
16.216232299804688,
8.5623197555542,
30.489824295043945
],
[
9.166873931884766,
5.351449489593506,
25.756362915039062
],
[
11.28438949584961,
7.492029666900635,
23.84107208251953
],
[
14.098715782165527,
6.42173957824707,
25.756362915039062
],
[
7.2683186531066895,
2.2019095420837402,
29.5916690826416
],
[
7.255421161651611,
3.6944212913513184,
29.8791446685791
],
[
7.309967994689941,
5.2596306800842285,
28.073806762695312
],
[
6.382382392883301,
1.7540801763534546,
29.99100112915039
],
[
7.221921443939209,
4.044328689575195,
30.889759063720703
],
[
8.410242080688477,
1.6131982803344727,
30.196508407592773
],
[
7.287829399108887,
4.624378204345703,
28.806516647338867
]
] |
[
true,
true,
true
] |
C2H3In40O2Y40
|
C2H3In40O2Y40
|
A40B40C3D2E2
|
[
"C",
"H",
"In",
"O",
"Y"
] |
[
0.022988505747126436,
0.034482758620689655,
0.45977011494252873,
0.022988505747126436,
0.45977011494252873
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
6,
6,
1,
1,
1,
8,
8
] | 87
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_9638",
"ocp100k_9638",
"ocp_all_9638"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934961129989308714806276
|
4934961129989308714806276819198776825916357230437895325774230958110996259574621484982203206332704925229378038590133934360037665885861772488410293379744273
| 2025-04-16T16:54:17
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.708452
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6044316004602631959674522
|
6044316004602631959674522982780223882470449748268319893988630176397944749790238408154200274272831898421234863495921121732911603816474044393190877940942805
|
4137482491868290861968414347799090721863572239521815961532216121938132930669088020467757837208704449112850972840470813287104414092411638553184810092675501
|
[
[
11.544604301452637,
0,
-0.044245440512895584
],
[
4.872662544250488,
10.465899467468262,
0.044245440512895584
],
[
0,
0,
38.42717742919922
]
] |
[
[
1.284600019454956,
1.6429461240768433,
11.550337791442871
],
[
5.877689838409424,
3.4927101135253906,
14.711033821105957
],
[
2.0922367572784424,
3.4605722427368164,
17.64056396484375
],
[
5.068230152130127,
1.6779439449310303,
17.618440628051758
],
[
2.8460726737976074,
5.163717269897461,
15.054834365844727
],
[
3.206050157546997,
1.7133959531784058,
15.032711029052734
],
[
4.832921504974365,
5.131579399108887,
17.962242126464844
],
[
1.2173779010772705,
1.7483936548233032,
21.12293815612793
],
[
3.2042269706726074,
1.7162556648254395,
24.030345916748047
],
[
2.8442494869232178,
5.166576862335205,
24.052467346191406
],
[
3.9580628871917725,
3.419400691986084,
21.444616317749023
],
[
6.754371643066406,
5.202028751373291,
21.444616317749023
],
[
3.7209312915802,
6.8758955001831055,
11.572460174560547
],
[
8.314021110534668,
8.725659370422363,
14.733156204223633
],
[
4.528568267822266,
8.693521499633789,
17.662687301635742
],
[
7.504561424255371,
6.910893440246582,
17.64056396484375
],
[
5.282403945922852,
10.396666526794434,
15.076956748962402
],
[
5.642381191253662,
6.946345329284668,
15.054834365844727
],
[
7.269252777099609,
10.36452865600586,
17.984363555908203
],
[
3.6537091732025146,
6.9813432693481445,
21.145061492919922
],
[
5.640558242797852,
6.94920539855957,
24.052467346191406
],
[
5.280580997467041,
10.399526596069336,
24.0745906829834
],
[
6.394394397735596,
8.652350425720215,
21.466737747192383
],
[
9.190703392028809,
10.434978485107422,
21.466737747192383
],
[
7.056901931762695,
1.6429461240768433,
11.528214454650879
],
[
11.649991989135742,
3.4927101135253906,
14.688911437988281
],
[
7.864538669586182,
3.4605722427368164,
17.618440628051758
],
[
10.840532302856445,
1.6779439449310303,
17.5963191986084
],
[
8.618374824523926,
5.163717269897461,
15.032711029052734
],
[
8.978352546691895,
1.7133959531784058,
15.010588645935059
],
[
10.605223655700684,
5.131579399108887,
17.94011878967285
],
[
6.98967981338501,
1.7483936548233032,
21.100814819335938
],
[
8.976529121398926,
1.7162556648254395,
24.008222579956055
],
[
8.616551399230957,
5.166576862335205,
24.030345916748047
],
[
9.730364799499512,
3.419400691986084,
21.42249298095703
],
[
12.526673316955566,
5.202028751373291,
21.42249298095703
],
[
9.493233680725098,
6.8758955001831055,
11.550337791442871
],
[
14.086322784423828,
8.725659370422363,
14.711033821105957
],
[
10.300869941711426,
8.693521499633789,
17.64056396484375
],
[
13.276863098144531,
6.910893440246582,
17.618440628051758
],
[
11.054705619812012,
10.396666526794434,
15.054834365844727
],
[
11.41468334197998,
6.946345329284668,
15.032711029052734
],
[
13.041555404663086,
10.36452865600586,
17.962242126464844
],
[
9.426011085510254,
6.9813432693481445,
21.12293815612793
],
[
11.412860870361328,
6.94920539855957,
24.030345916748047
],
[
11.05288314819336,
10.399526596069336,
24.052467346191406
],
[
12.166696548461914,
8.652350425720215,
21.444616317749023
],
[
14.963005065917969,
10.434978485107422,
21.444616317749023
],
[
6.5184454917907715,
5.053638458251953,
16.336637496948242
],
[
4.192165851593018,
3.570650815963745,
16.336637496948242
],
[
1.8581337928771973,
3.3093221187591553,
22.7485408782959
],
[
5.304156303405762,
1.8263342380523682,
22.72641944885254
],
[
8.954776763916016,
10.286587715148926,
16.358760833740234
],
[
6.628497123718262,
8.803600311279297,
16.358760833740234
],
[
4.294465065002441,
8.542271614074707,
22.77066421508789
],
[
7.740487575531006,
7.05928373336792,
22.7485408782959
],
[
12.29074764251709,
5.053638458251953,
16.31451416015625
],
[
9.964468002319336,
3.570650815963745,
16.31451416015625
],
[
7.630435943603516,
3.3093221187591553,
22.72641944885254
],
[
11.076457977294922,
1.8263342380523682,
22.704296112060547
],
[
14.727079391479492,
10.286587715148926,
16.336637496948242
],
[
12.400799751281738,
8.803600311279297,
16.336637496948242
],
[
10.066766738891602,
8.542271614074707,
22.7485408782959
],
[
13.512789726257324,
7.05928373336792,
22.72641944885254
],
[
13.382527351379395,
9.82966423034668,
23.30219078063965
],
[
14.022265434265137,
8.826143264770508,
24.24774932861328
],
[
14.472607612609863,
8.119717597961426,
24.913372039794922
]
] |
[
true,
true,
true
] |
C2HCl48Tc16
|
C2Cl48HTc16
|
A48B16C2D
|
[
"C",
"Cl",
"H",
"Tc"
] |
[
0.029850746268656716,
0.7164179104477612,
0.014925373134328358,
0.23880597014925373
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
6,
6,
1
] | 67
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_7613",
"ocp100k_7613",
"ocp_all_7613"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4934931894022150150547782
|
4934931894022150150547782408811591928420522256045945470297984931301351202866084654727880919329489892395303847873374309402617645032305044455160071293957760
| 2025-04-17T17:56:16
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.483225
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3140665934215946241998339
|
3140665934215946241998339075726537399409219872021307895739111381104339937465842401102869983857238117185409098279924536582815524303537465695422936047616569
|
2054553873442708973439325552761847742649558887385348083642225592232302538211939832241304005300130372329343655971855324633821050147145617675830748298842663
|
[
[
10.556309700012207,
0,
0
],
[
0,
12.819768905639648,
-3.5187699794769287
],
[
0,
0,
31.668930053710938
]
] |
[
[
1.7593849897384644,
7.34901762008667,
17.990406036376953
],
[
1.7593849897384644,
0.9391329884529114,
17.990406036376953
],
[
0,
11.880636215209961,
16.231019973754883
],
[
0,
5.470751762390137,
16.231019973754883
],
[
1.7593849897384644,
7.34901762008667,
14.471635818481445
],
[
1.7593849897384644,
0.9391329884529114,
14.471635818481445
],
[
0,
11.880636215209961,
12.712250709533691
],
[
0,
5.470751762390137,
12.712250709533691
],
[
1.7593849897384644,
7.34901762008667,
10.952865600585938
],
[
1.7593849897384644,
0.9391329884529114,
10.952865600585938
],
[
0,
11.880636215209961,
9.193480491638184
],
[
0,
5.470751762390137,
9.193480491638184
],
[
5.2781548500061035,
7.34901762008667,
17.990406036376953
],
[
5.2781548500061035,
0.9391329884529114,
17.990406036376953
],
[
3.5187699794769287,
11.880636215209961,
16.231019973754883
],
[
3.5187699794769287,
5.470751762390137,
16.231019973754883
],
[
5.2781548500061035,
7.34901762008667,
14.471635818481445
],
[
5.2781548500061035,
0.9391329884529114,
14.471635818481445
],
[
3.5187699794769287,
11.880636215209961,
12.712250709533691
],
[
3.5187699794769287,
5.470751762390137,
12.712250709533691
],
[
5.2781548500061035,
7.34901762008667,
10.952865600585938
],
[
5.2781548500061035,
0.9391329884529114,
10.952865600585938
],
[
3.5187699794769287,
11.880636215209961,
9.193480491638184
],
[
3.5187699794769287,
5.470751762390137,
9.193480491638184
],
[
8.796924591064453,
7.34901762008667,
17.990406036376953
],
[
8.796924591064453,
0.9391329884529114,
17.990406036376953
],
[
7.037539958953857,
11.880636215209961,
16.231019973754883
],
[
7.037539958953857,
5.470751762390137,
16.231019973754883
],
[
8.796924591064453,
7.34901762008667,
14.471635818481445
],
[
8.796924591064453,
0.9391329884529114,
14.471635818481445
],
[
7.037539958953857,
11.880636215209961,
12.712250709533691
],
[
7.037539958953857,
5.470751762390137,
12.712250709533691
],
[
8.796924591064453,
7.34901762008667,
10.952865600585938
],
[
8.796924591064453,
0.9391329884529114,
10.952865600585938
],
[
7.037539958953857,
11.880636215209961,
9.193480491638184
],
[
7.037539958953857,
5.470751762390137,
9.193480491638184
],
[
1.7593849897384644,
10.444621086120605,
17.990406036376953
],
[
1.7593849897384644,
4.034736633300781,
17.990406036376953
],
[
0,
8.785032272338867,
16.231019973754883
],
[
0,
2.375147819519043,
19.74979019165039
],
[
1.7593849897384644,
10.444621086120605,
14.471635818481445
],
[
1.7593849897384644,
4.034736633300781,
14.471635818481445
],
[
0,
8.785032272338867,
12.712250709533691
],
[
0,
2.375147819519043,
16.231019973754883
],
[
1.7593849897384644,
10.444621086120605,
10.952865600585938
],
[
1.7593849897384644,
4.034736633300781,
10.952865600585938
],
[
0,
8.785032272338867,
9.193480491638184
],
[
0,
2.375147819519043,
12.712250709533691
],
[
5.2781548500061035,
10.444621086120605,
17.990406036376953
],
[
5.2781548500061035,
4.034736633300781,
17.990406036376953
],
[
3.5187699794769287,
8.785032272338867,
16.231019973754883
],
[
3.5187699794769287,
2.375147819519043,
19.74979019165039
],
[
5.2781548500061035,
10.444621086120605,
14.471635818481445
],
[
5.2781548500061035,
4.034736633300781,
14.471635818481445
],
[
3.5187699794769287,
8.785032272338867,
12.712250709533691
],
[
3.5187699794769287,
2.375147819519043,
16.231019973754883
],
[
5.2781548500061035,
10.444621086120605,
10.952865600585938
],
[
5.2781548500061035,
4.034736633300781,
10.952865600585938
],
[
3.5187699794769287,
8.785032272338867,
9.193480491638184
],
[
3.5187699794769287,
2.375147819519043,
12.712250709533691
],
[
8.796924591064453,
10.444621086120605,
17.990406036376953
],
[
8.796924591064453,
4.034736633300781,
17.990406036376953
],
[
7.037539958953857,
8.785032272338867,
16.231019973754883
],
[
7.037539958953857,
2.375147819519043,
19.74979019165039
],
[
8.796924591064453,
10.444621086120605,
14.471635818481445
],
[
8.796924591064453,
4.034736633300781,
14.471635818481445
],
[
7.037539958953857,
8.785032272338867,
12.712250709533691
],
[
7.037539958953857,
2.375147819519043,
16.231019973754883
],
[
8.796924591064453,
10.444621086120605,
10.952865600585938
],
[
8.796924591064453,
4.034736633300781,
10.952865600585938
],
[
7.037539958953857,
8.785032272338867,
9.193480491638184
],
[
7.037539958953857,
2.375147819519043,
12.712250709533691
],
[
8.796924591064453,
7.641584873199463,
21.007143020629883
],
[
8.796924591064453,
6.46457576751709,
20.212757110595703
],
[
8.796924591064453,
5.329010486602783,
19.44634246826172
],
[
8.796924591064453,
4.45706033706665,
19.871315002441406
],
[
8.796924591064453,
8.591296195983887,
22.865201950073242
],
[
7.923266887664795,
9.437832832336426,
21.610925674438477
],
[
9.67058277130127,
9.437832832336426,
21.610925674438477
],
[
8.796924591064453,
8.860037803649902,
21.829500198364258
]
] |
[
true,
true,
true
] |
CH4Au36Hf36N2O
|
Au36CH4Hf36N2O
|
A36B36C4D2EF
|
[
"Au",
"C",
"H",
"Hf",
"N",
"O"
] |
[
0.45,
0.0125,
0.05,
0.45,
0.025,
0.0125
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
7,
7,
8,
1,
1,
1,
1,
6
] | 80
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_17384",
"ocp10k_42327",
"ocp100k_132327",
"ocp100k_107384",
"ocp_all_492655",
"ocp_all_467712"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4931966222852419074606222
|
4931966222852419074606222544754258321840796937022314487857561905901337961818396696871770596707161405650878020819357801895119440928115667740332658207322794
| 2025-04-16T18:34:37
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.170177
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9387985819758153952635783
|
9387985819758153952635783853928817114217783962634098558679049674097438306652718823544987645498640727247654610441547087888679464186800779929922409936193510
|
5844134944055997560298942112370679054338555134011327900078396848579691819914957347439712747347663287785910884426564355395998965724085456668901121289715079
|
[
[
9.883070945739746,
0,
0
],
[
0,
9.883070945739746,
0
],
[
0,
0,
34.2515869140625
]
] |
[
[
0,
2.4707677364349365,
14.352659225463867
],
[
2.4707677364349365,
0,
17.04463005065918
],
[
0,
7.4123029708862305,
14.352659225463867
],
[
2.4707677364349365,
4.941535472869873,
17.04463005065918
],
[
4.941535472869873,
2.4707677364349365,
14.352659225463867
],
[
7.4123029708862305,
0,
17.04463005065918
],
[
4.941535472869873,
7.4123029708862305,
14.352659225463867
],
[
7.4123029708862305,
4.941535472869873,
17.04463005065918
],
[
0,
0,
19.980093002319336
],
[
2.4707677364349365,
2.4707677364349365,
19.980093002319336
],
[
0,
4.941535472869873,
19.980093002319336
],
[
2.4707677364349365,
7.4123029708862305,
19.980093002319336
],
[
4.941535472869873,
0,
19.980093002319336
],
[
7.4123029708862305,
2.4707677364349365,
19.980093002319336
],
[
4.941535472869873,
4.941535472869873,
19.980093002319336
],
[
7.4123029708862305,
7.4123029708862305,
19.980093002319336
],
[
0,
2.4707677364349365,
18.16693687438965
],
[
2.4707677364349365,
0,
13.230352401733398
],
[
0,
7.4123029708862305,
18.16693687438965
],
[
2.4707677364349365,
4.941535472869873,
13.230352401733398
],
[
4.941535472869873,
2.4707677364349365,
18.16693687438965
],
[
7.4123029708862305,
0,
13.230352401733398
],
[
4.941535472869873,
7.4123029708862305,
18.16693687438965
],
[
7.4123029708862305,
4.941535472869873,
13.230352401733398
],
[
4.941535472869873,
3.3284237384796143,
20.4829158782959
]
] |
[
true,
true,
true
] |
Cd8K8NSb8
|
Cd8K8NSb8
|
A8B8C8D
|
[
"Cd",
"K",
"N",
"Sb"
] |
[
0.32,
0.32,
0.04,
0.32
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
48,
48,
48,
48,
48,
48,
48,
48,
51,
51,
51,
51,
51,
51,
51,
51,
7
] | 25
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_7572",
"ocp100k_7572",
"ocp_all_7572"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4931864655694585809851598
|
4931864655694585809851598911219455946812625605892769382651110241489131971613489279629112225120911184865976026084931724794563655752878537763073062352662084
| 2025-04-16T17:13:47
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.571183
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1124883537111690722092779
|
11248835371116907220927799467246614113744015543446733382284890307783482291850597229366330421976627207022059527671282414796938847331868463363156577984518845
|
4943209806991454359240416357440933258652445854495452844200191675858193943200920988673147647982161306660461585339333453657454825436803680708775912158908807
|
[
[
11.386466979980469,
0,
0
],
[
5.693233489990234,
9.860969543457031,
0
],
[
0,
0,
37.34813690185547
]
] |
[
[
2.846616744995117,
1.8758955001831055,
17.506938934326172
],
[
5.693233489990234,
0.2324005663394928,
22.17545509338379
],
[
5.693233013153076,
3.519390344619751,
19.841197967529297
],
[
5.693233013153076,
3.519390344619751,
15.172679901123047
],
[
5.693233489990234,
6.806380271911621,
17.506938934326172
],
[
8.539850234985352,
5.1628851890563965,
22.17545509338379
],
[
8.539850234985352,
8.449874877929688,
19.841197967529297
],
[
8.539850234985352,
8.449874877929688,
15.172679901123047
],
[
8.539850234985352,
1.8758955001831055,
17.506938934326172
],
[
11.386466979980469,
0.2324005663394928,
22.17545509338379
],
[
11.386466026306152,
3.519390344619751,
19.841197967529297
],
[
11.386466026306152,
3.519390344619751,
15.172679901123047
],
[
11.386466979980469,
6.806380271911621,
17.506938934326172
],
[
14.23308277130127,
5.1628851890563965,
22.17545509338379
],
[
14.23308277130127,
8.449874877929688,
19.841197967529297
],
[
14.23308277130127,
8.449874877929688,
15.172679901123047
],
[
5.693233489990234,
1.854915976524353,
17.506938934326172
],
[
4.251756191253662,
2.6871531009674072,
22.17545509338379
],
[
7.134710311889648,
2.6871531009674072,
22.17545509338379
],
[
4.251756191253662,
4.351627349853516,
17.506938934326172
],
[
2.846616506576538,
3.519390344619751,
15.172679901123047
],
[
1.423308253288269,
1.0541479587554932,
19.841197967529297
],
[
4.269925117492676,
1.0541479587554932,
19.841197967529297
],
[
4.269925117492676,
1.0541479587554932,
15.172679901123047
],
[
1.423308253288269,
1.0541479587554932,
15.172679901123047
],
[
2.846616506576538,
3.519390344619751,
19.841197967529297
],
[
2.846616744995117,
0.2533799707889557,
22.17545509338379
],
[
7.134710311889648,
4.351627349853516,
17.506938934326172
],
[
8.539850234985352,
6.785400390625,
17.506938934326172
],
[
7.098372936248779,
7.617637634277344,
22.17545509338379
],
[
9.981327056884766,
7.617637634277344,
22.17545509338379
],
[
7.098372936248779,
9.282112121582031,
17.506938934326172
],
[
5.693233013153076,
8.449874877929688,
15.172679901123047
],
[
4.269925117492676,
5.98463249206543,
19.841197967529297
],
[
7.116541385650635,
5.98463249206543,
19.841197967529297
],
[
7.116541385650635,
5.98463249206543,
15.172679901123047
],
[
4.269925117492676,
5.98463249206543,
15.172679901123047
],
[
5.693233013153076,
8.449874877929688,
19.841197967529297
],
[
5.693233489990234,
5.183864593505859,
22.17545509338379
],
[
9.981327056884766,
9.282112121582031,
17.506938934326172
],
[
11.386466979980469,
1.854915976524353,
17.506938934326172
],
[
9.944989204406738,
2.6871531009674072,
22.17545509338379
],
[
12.827943801879883,
2.6871531009674072,
22.17545509338379
],
[
9.944989204406738,
4.351627349853516,
17.506938934326172
],
[
8.539850234985352,
3.519390344619751,
15.172679901123047
],
[
7.116541385650635,
1.0541479587554932,
19.841197967529297
],
[
9.96315860748291,
1.0541479587554932,
19.841197967529297
],
[
9.96315860748291,
1.0541479587554932,
15.172679901123047
],
[
7.116541385650635,
1.0541479587554932,
15.172679901123047
],
[
8.539850234985352,
3.519390344619751,
19.841197967529297
],
[
8.539850234985352,
0.2533799707889557,
22.17545509338379
],
[
12.827943801879883,
4.351627349853516,
17.506938934326172
],
[
14.23308277130127,
6.785400390625,
17.506938934326172
],
[
12.791605949401855,
7.617637634277344,
22.17545509338379
],
[
15.674560546875,
7.617637634277344,
22.17545509338379
],
[
12.791605949401855,
9.282112121582031,
17.506938934326172
],
[
11.386466026306152,
8.449874877929688,
15.172679901123047
],
[
9.96315860748291,
5.98463249206543,
19.841197967529297
],
[
12.809774398803711,
5.98463249206543,
19.841197967529297
],
[
12.809774398803711,
5.98463249206543,
15.172679901123047
],
[
9.96315860748291,
5.98463249206543,
15.172679901123047
],
[
11.386466026306152,
8.449874877929688,
19.841197967529297
],
[
11.386466979980469,
5.183864593505859,
22.17545509338379
],
[
15.674560546875,
9.282112121582031,
17.506938934326172
],
[
5.693233489990234,
5.103363990783691,
25.0280704498291
],
[
5.693233013153076,
3.873607873916626,
24.318071365356445
],
[
5.693233489990234,
2.6871531009674072,
23.633071899414062
],
[
5.693233489990234,
1.8471084833145142,
24.118070602416992
],
[
5.693233013153076,
6.180878639221191,
26.815052032470703
],
[
4.819575309753418,
6.937488555908203,
25.50456428527832
],
[
6.566891193389893,
6.937488555908203,
25.50456428527832
],
[
5.693233489990234,
6.3764214515686035,
25.763071060180664
]
] |
[
true,
true,
true
] |
CH4Hf16N2OPd48
|
CH4Hf16N2OPd48
|
A48B16C4D2EF
|
[
"C",
"H",
"Hf",
"N",
"O",
"Pd"
] |
[
0.013888888888888888,
0.05555555555555555,
0.2222222222222222,
0.027777777777777776,
0.013888888888888888,
0.6666666666666666
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
7,
7,
8,
1,
1,
1,
1,
6
] | 72
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp10k_33408",
"ocp10k_58351",
"ocp100k_123408",
"ocp100k_148351",
"ocp_all_483736",
"ocp_all_508679"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4936950332001634827681625
|
4936950332001634827681625538418070971925543755646209901510323958129409066660968150171631372073652749945922717681983868539820538775182984283488009239136655
| 2025-04-16T22:04:30
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.193136
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6171621550950038317743531
|
6171621550950038317743531260696619317610474290947869553229521236377552426465246135076764213883844646438572545886803914088417514497630721782867034585859053
|
6405710360794145218650127534162803981807571893725389597910302060747314751335056114690069352264223605430660427381704198716973009959213766363168894291883949
|
[
[
10.054732322692871,
0,
0
],
[
-5.0273661613464355,
8.707653045654297,
3.5361108779907227
],
[
0,
0,
35.361106872558594
]
] |
[
[
2.5136830806732178,
3.12004017829895,
22.690044403076172
],
[
-5.0273662566269195e-8,
7.473866939544678,
22.690044403076172
],
[
2.5136830806732178,
3.12004017829895,
19.153932571411133
],
[
-5.0273662566269195e-8,
7.473866939544678,
19.153932571411133
],
[
2.5136830806732178,
3.12004017829895,
15.617822647094727
],
[
-5.0273662566269195e-8,
7.473866939544678,
15.617822647094727
],
[
7.541049003601074,
3.12004017829895,
22.690044403076172
],
[
5.0273661613464355,
7.473866939544678,
22.690044403076172
],
[
7.541049003601074,
3.12004017829895,
19.153932571411133
],
[
5.0273661613464355,
7.473866939544678,
19.153932571411133
],
[
7.541049003601074,
3.12004017829895,
15.617822647094727
],
[
5.0273661613464355,
7.473866939544678,
15.617822647094727
],
[
-2.5136830806732178,
6.0225911140441895,
24.458099365234375
],
[
-1.1942581393953785e-17,
1.6687644720077515,
20.92198944091797
],
[
-3.9046637299092044e-17,
4.571315765380859,
24.458099365234375
],
[
2.5136830806732178,
0.21748897433280945,
20.92198944091797
],
[
-2.5136830806732178,
6.0225911140441895,
20.92198944091797
],
[
-1.1942581393953785e-17,
1.6687644720077515,
17.38587760925293
],
[
-3.9046637299092044e-17,
4.571315765380859,
20.92198944091797
],
[
2.5136830806732178,
0.21748897433280945,
17.38587760925293
],
[
-2.5136830806732178,
6.0225911140441895,
17.38587760925293
],
[
-1.1942581393953785e-17,
1.6687644720077515,
13.849766731262207
],
[
-3.9046637299092044e-17,
4.571315765380859,
17.38587760925293
],
[
2.5136830806732178,
0.21748897433280945,
13.849766731262207
],
[
2.5136830806732178,
6.0225911140441895,
24.458099365234375
],
[
5.0273661613464355,
1.6687644720077515,
20.92198944091797
],
[
5.0273661613464355,
4.571315765380859,
24.458099365234375
],
[
7.541049003601074,
0.21748897433280945,
20.92198944091797
],
[
2.5136830806732178,
6.0225911140441895,
20.92198944091797
],
[
5.0273661613464355,
1.6687644720077515,
17.38587760925293
],
[
5.0273661613464355,
4.571315765380859,
20.92198944091797
],
[
7.541049003601074,
0.21748897433280945,
17.38587760925293
],
[
2.5136830806732178,
6.0225911140441895,
17.38587760925293
],
[
5.0273661613464355,
1.6687644720077515,
13.849766731262207
],
[
5.0273661613464355,
4.571315765380859,
17.38587760925293
],
[
7.541049003601074,
0.21748897433280945,
13.849766731262207
],
[
-5.0273662566269195e-8,
7.473866939544678,
26.6700439453125
],
[
-1.7979993517657655e-16,
6.465053558349609,
27.026689529418945
],
[
-0.8736578822135925,
7.978273391723633,
27.026689529418945
],
[
0.8736580014228821,
7.978273391723633,
27.026689529418945
],
[
-5.0273662566269195e-8,
7.473866939544678,
25.250043869018555
]
] |
[
true,
true,
true
] |
CH3Cd24OY12
|
CCd24H3OY12
|
A24B12C3DE
|
[
"C",
"Cd",
"H",
"O",
"Y"
] |
[
0.024390243902439025,
0.5853658536585366,
0.07317073170731707,
0.024390243902439025,
0.2926829268292683
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
6,
1,
1,
1,
8
] | 41
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_12946",
"ocp10k_37889",
"ocp100k_127889",
"ocp100k_102946",
"ocp_all_488217",
"ocp_all_463274"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4936699744220947240053036
|
493669974422094724005303629272714802039898756390745629390295551296093912234582561637056354761158515755809225108692197708486287736142896270451190094929659
| 2025-04-16T15:09:29
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.521245
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3695981151395196462761654
|
3695981151395196462761654106530753181403514105084321140838166560297187508550828655662185695698751998396559251668402366028562164378538318552588414519176477
|
7395395463265684883036791233755637195809678661314985423112597142081905384396095281086737810940400988421582744590877805826417816159571537595255721962427343
|
[
[
11.864688873291016,
0,
0
],
[
0,
11.186135292053223,
0
],
[
0,
0,
33.558406829833984
]
] |
[
[
0,
1.6273744106292725,
20.04576301574707
],
[
0,
4.423908233642578,
17.249229431152344
],
[
0,
1.6273744106292725,
14.452695846557617
],
[
0,
4.423908233642578,
11.656161308288574
],
[
0,
7.220442295074463,
20.04576301574707
],
[
0,
10.016976356506348,
17.249229431152344
],
[
0,
7.220442295074463,
14.452695846557617
],
[
0,
10.016976356506348,
11.656161308288574
],
[
3.9548962116241455,
1.6273744106292725,
20.04576301574707
],
[
3.9548962116241455,
4.423908233642578,
17.249229431152344
],
[
3.9548962116241455,
1.6273744106292725,
14.452695846557617
],
[
3.9548962116241455,
4.423908233642578,
11.656161308288574
],
[
3.9548962116241455,
7.220442295074463,
20.04576301574707
],
[
3.9548962116241455,
10.016976356506348,
17.249229431152344
],
[
3.9548962116241455,
7.220442295074463,
14.452695846557617
],
[
3.9548962116241455,
10.016976356506348,
11.656161308288574
],
[
7.909792423248291,
1.6273744106292725,
20.04576301574707
],
[
7.909792423248291,
4.423908233642578,
17.249229431152344
],
[
7.909792423248291,
1.6273744106292725,
14.452695846557617
],
[
7.909792423248291,
4.423908233642578,
11.656161308288574
],
[
7.909792423248291,
7.220442295074463,
20.04576301574707
],
[
7.909792423248291,
10.016976356506348,
17.249229431152344
],
[
7.909792423248291,
7.220442295074463,
14.452695846557617
],
[
7.909792423248291,
10.016976356506348,
11.656161308288574
],
[
0,
1.6273744106292725,
17.249229431152344
],
[
0,
4.423908233642578,
20.04576301574707
],
[
1.9774481058120728,
0.22910749912261963,
21.44403076171875
],
[
1.9774481058120728,
3.025641441345215,
18.647497177124023
],
[
1.9774481058120728,
3.025641441345215,
21.44403076171875
],
[
1.9774481058120728,
0.22910749912261963,
18.647497177124023
],
[
0,
1.6273744106292725,
11.656161308288574
],
[
0,
4.423908233642578,
14.452695846557617
],
[
1.9774481058120728,
0.22910749912261963,
15.85096263885498
],
[
1.9774481058120728,
3.025641441345215,
13.054429054260254
],
[
1.9774481058120728,
3.025641441345215,
15.85096263885498
],
[
1.9774481058120728,
0.22910749912261963,
13.054429054260254
],
[
0,
7.220442295074463,
17.249229431152344
],
[
0,
10.016976356506348,
20.04576301574707
],
[
1.9774481058120728,
5.8221755027771,
21.44403076171875
],
[
1.9774481058120728,
8.618709564208984,
18.647497177124023
],
[
1.9774481058120728,
8.618709564208984,
21.44403076171875
],
[
1.9774481058120728,
5.8221755027771,
18.647497177124023
],
[
0,
7.220442295074463,
11.656161308288574
],
[
0,
10.016976356506348,
14.452695846557617
],
[
1.9774481058120728,
5.8221755027771,
15.85096263885498
],
[
1.9774481058120728,
8.618709564208984,
13.054429054260254
],
[
1.9774481058120728,
8.618709564208984,
15.85096263885498
],
[
1.9774481058120728,
5.8221755027771,
13.054429054260254
],
[
3.9548962116241455,
1.6273744106292725,
17.249229431152344
],
[
3.9548962116241455,
4.423908233642578,
20.04576301574707
],
[
5.932344436645508,
0.22910749912261963,
21.44403076171875
],
[
5.932344436645508,
3.025641441345215,
18.647497177124023
],
[
5.932344436645508,
3.025641441345215,
21.44403076171875
],
[
5.932344436645508,
0.22910749912261963,
18.647497177124023
],
[
3.9548962116241455,
1.6273744106292725,
11.656161308288574
],
[
3.9548962116241455,
4.423908233642578,
14.452695846557617
],
[
5.932344436645508,
0.22910749912261963,
15.85096263885498
],
[
5.932344436645508,
3.025641441345215,
13.054429054260254
],
[
5.932344436645508,
3.025641441345215,
15.85096263885498
],
[
5.932344436645508,
0.22910749912261963,
13.054429054260254
],
[
3.9548962116241455,
7.220442295074463,
17.249229431152344
],
[
3.9548962116241455,
10.016976356506348,
20.04576301574707
],
[
5.932344436645508,
5.8221755027771,
21.44403076171875
],
[
5.932344436645508,
8.618709564208984,
18.647497177124023
],
[
5.932344436645508,
8.618709564208984,
21.44403076171875
],
[
5.932344436645508,
5.8221755027771,
18.647497177124023
],
[
3.9548962116241455,
7.220442295074463,
11.656161308288574
],
[
3.9548962116241455,
10.016976356506348,
14.452695846557617
],
[
5.932344436645508,
5.8221755027771,
15.85096263885498
],
[
5.932344436645508,
8.618709564208984,
13.054429054260254
],
[
5.932344436645508,
8.618709564208984,
15.85096263885498
],
[
5.932344436645508,
5.8221755027771,
13.054429054260254
],
[
7.909792423248291,
1.6273744106292725,
17.249229431152344
],
[
7.909792423248291,
4.423908233642578,
20.04576301574707
],
[
9.887240409851074,
0.22910749912261963,
21.44403076171875
],
[
9.887240409851074,
3.025641441345215,
18.647497177124023
],
[
9.887240409851074,
3.025641441345215,
21.44403076171875
],
[
9.887240409851074,
0.22910749912261963,
18.647497177124023
],
[
7.909792423248291,
1.6273744106292725,
11.656161308288574
],
[
7.909792423248291,
4.423908233642578,
14.452695846557617
],
[
9.887240409851074,
0.22910749912261963,
15.85096263885498
],
[
9.887240409851074,
3.025641441345215,
13.054429054260254
],
[
9.887240409851074,
3.025641441345215,
15.85096263885498
],
[
9.887240409851074,
0.22910749912261963,
13.054429054260254
],
[
7.909792423248291,
7.220442295074463,
17.249229431152344
],
[
7.909792423248291,
10.016976356506348,
20.04576301574707
],
[
9.887240409851074,
5.8221755027771,
21.44403076171875
],
[
9.887240409851074,
8.618709564208984,
18.647497177124023
],
[
9.887240409851074,
8.618709564208984,
21.44403076171875
],
[
9.887240409851074,
5.8221755027771,
18.647497177124023
],
[
7.909792423248291,
7.220442295074463,
11.656161308288574
],
[
7.909792423248291,
10.016976356506348,
14.452695846557617
],
[
9.887240409851074,
5.8221755027771,
15.85096263885498
],
[
9.887240409851074,
8.618709564208984,
13.054429054260254
],
[
9.887240409851074,
8.618709564208984,
15.85096263885498
],
[
9.887240409851074,
5.8221755027771,
13.054429054260254
],
[
0,
5.740266799926758,
22.985763549804688
],
[
0,
4.423908233642578,
22.22576332092285
],
[
0,
2.354107618331909,
23.42076301574707
],
[
0,
5.740266799926758,
24.055763244628906
],
[
0,
6.970023155212402,
22.2757625579834
],
[
0,
3.194152355194092,
22.935762405395508
]
] |
[
true,
true,
true
] |
C2H2O2Rh72Sc24
|
CHORh36Sc12
|
A36B12CDE
|
[
"C",
"H",
"O",
"Rh",
"Sc"
] |
[
0.0196078431372549,
0.0196078431372549,
0.0196078431372549,
0.7058823529411765,
0.23529411764705882
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
6,
6,
1,
1,
8,
8
] | 102
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_34128",
"ocp10k_59071",
"ocp100k_124128",
"ocp100k_149071",
"ocp_all_484456",
"ocp_all_509399"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4936301769240485136863466
|
4936301769240485136863466315114429279998250314126448614096922160366080550847953416276570701957770498654914913906444407241330344357609755575514239488278778
| 2025-04-16T17:12:24
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 1.583831
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1147104441037836953727334
|
11471044410378369537273341872375474283360044628976396228385321741449141108881825631221823331282790429768574916944768690733848494321332290618751907978269643
|
3537845473537070284870656675063363447912178915390997775368256888216811094572812440800461919144792137930899424822352647745829932837092310697168130316195097
|
[
[
11.219084739685059,
0,
0
],
[
0,
23.087223052978516,
4.7283735275268555
],
[
0,
0,
33.09861373901367
]
] |
[
[
0,
10.320823669433594,
15.929274559020996
],
[
0,
21.86443519592285,
20.65764808654785
],
[
1.8698475360870361,
6.994594097137451,
16.578292846679688
],
[
1.8698475360870361,
18.538206100463867,
16.578292846679688
],
[
0,
6.994594097137451,
13.565088272094727
],
[
0,
18.538206100463867,
18.293460845947266
],
[
1.8698475360870361,
10.320823669433594,
14.214105606079102
],
[
1.8698475360870361,
21.86443519592285,
18.942480087280273
],
[
1.8698475360870361,
4.549017429351807,
15.929274559020996
],
[
1.8698475360870361,
16.092628479003906,
15.929274559020996
],
[
0,
1.2227882146835327,
16.578292846679688
],
[
0,
12.766400337219238,
16.578292846679688
],
[
1.8698475360870361,
1.2227882146835327,
13.56508731842041
],
[
1.8698475360870361,
12.766400337219238,
18.293460845947266
],
[
0,
4.549017429351807,
14.214105606079102
],
[
0,
16.092628479003906,
18.942480087280273
],
[
0,
10.320823669433594,
20.65764808654785
],
[
0,
21.86443519592285,
25.38602066040039
],
[
1.8698475360870361,
6.994594097137451,
21.306665420532227
],
[
1.8698475360870361,
18.538206100463867,
21.306665420532227
],
[
0,
6.994594097137451,
18.293460845947266
],
[
0,
18.538206100463867,
23.021835327148438
],
[
1.8698475360870361,
10.320823669433594,
18.942480087280273
],
[
1.8698475360870361,
21.86443519592285,
23.670852661132812
],
[
1.8698475360870361,
4.549017429351807,
20.65764808654785
],
[
1.8698475360870361,
16.092628479003906,
20.65764808654785
],
[
0,
1.2227882146835327,
21.306665420532227
],
[
0,
12.766400337219238,
21.306665420532227
],
[
1.8698475360870361,
1.2227882146835327,
18.293460845947266
],
[
1.8698475360870361,
12.766400337219238,
23.021835327148438
],
[
0,
4.549017429351807,
18.942480087280273
],
[
0,
16.092628479003906,
23.670852661132812
],
[
3.7396950721740723,
10.320823669433594,
15.929274559020996
],
[
3.7396950721740723,
21.86443519592285,
20.65764808654785
],
[
5.609542369842529,
6.994594097137451,
16.578292846679688
],
[
5.609542369842529,
18.538206100463867,
16.578292846679688
],
[
3.7396950721740723,
6.994594097137451,
13.565088272094727
],
[
3.7396950721740723,
18.538206100463867,
18.293460845947266
],
[
5.609542369842529,
10.320823669433594,
14.214105606079102
],
[
5.609542369842529,
21.86443519592285,
18.942480087280273
],
[
5.609542369842529,
4.549017429351807,
15.929274559020996
],
[
5.609542369842529,
16.092628479003906,
15.929274559020996
],
[
3.7396950721740723,
1.2227882146835327,
16.578292846679688
],
[
3.7396950721740723,
12.766400337219238,
16.578292846679688
],
[
5.609542369842529,
1.2227882146835327,
13.56508731842041
],
[
5.609542369842529,
12.766400337219238,
18.293460845947266
],
[
3.7396950721740723,
4.549017429351807,
14.214105606079102
],
[
3.7396950721740723,
16.092628479003906,
18.942480087280273
],
[
3.7396950721740723,
10.320823669433594,
20.65764808654785
],
[
3.7396950721740723,
21.86443519592285,
25.38602066040039
],
[
5.609542369842529,
6.994594097137451,
21.306665420532227
],
[
5.609542369842529,
18.538206100463867,
21.306665420532227
],
[
3.7396950721740723,
6.994594097137451,
18.293460845947266
],
[
3.7396950721740723,
18.538206100463867,
23.021835327148438
],
[
5.609542369842529,
10.320823669433594,
18.942480087280273
],
[
5.609542369842529,
21.86443519592285,
23.670852661132812
],
[
5.609542369842529,
4.549017429351807,
20.65764808654785
],
[
5.609542369842529,
16.092628479003906,
20.65764808654785
],
[
3.7396950721740723,
1.2227882146835327,
21.306665420532227
],
[
3.7396950721740723,
12.766400337219238,
21.306665420532227
],
[
5.609542369842529,
1.2227882146835327,
18.293460845947266
],
[
5.609542369842529,
12.766400337219238,
23.021835327148438
],
[
3.7396950721740723,
4.549017429351807,
18.942480087280273
],
[
3.7396950721740723,
16.092628479003906,
23.670852661132812
],
[
7.4793901443481445,
10.320823669433594,
15.929274559020996
],
[
7.4793901443481445,
21.86443519592285,
20.65764808654785
],
[
9.349237442016602,
6.994594097137451,
16.578292846679688
],
[
9.349237442016602,
18.538206100463867,
16.578292846679688
],
[
7.4793901443481445,
6.994594097137451,
13.565088272094727
],
[
7.4793901443481445,
18.538206100463867,
18.293460845947266
],
[
9.349237442016602,
10.320823669433594,
14.214105606079102
],
[
9.349237442016602,
21.86443519592285,
18.942480087280273
],
[
9.349237442016602,
4.549017429351807,
15.929274559020996
],
[
9.349237442016602,
16.092628479003906,
15.929274559020996
],
[
7.4793901443481445,
1.2227882146835327,
16.578292846679688
],
[
7.4793901443481445,
12.766400337219238,
16.578292846679688
],
[
9.349237442016602,
1.2227882146835327,
13.56508731842041
],
[
9.349237442016602,
12.766400337219238,
18.293460845947266
],
[
7.4793901443481445,
4.549017429351807,
14.214105606079102
],
[
7.4793901443481445,
16.092628479003906,
18.942480087280273
],
[
7.4793901443481445,
10.320823669433594,
20.65764808654785
],
[
7.4793901443481445,
21.86443519592285,
25.38602066040039
],
[
9.349237442016602,
6.994594097137451,
21.306665420532227
],
[
9.349237442016602,
18.538206100463867,
21.306665420532227
],
[
7.4793901443481445,
6.994594097137451,
18.293460845947266
],
[
7.4793901443481445,
18.538206100463867,
23.021835327148438
],
[
9.349237442016602,
10.320823669433594,
18.942480087280273
],
[
9.349237442016602,
21.86443519592285,
23.670852661132812
],
[
9.349237442016602,
4.549017429351807,
20.65764808654785
],
[
9.349237442016602,
16.092628479003906,
20.65764808654785
],
[
7.4793901443481445,
1.2227882146835327,
21.306665420532227
],
[
7.4793901443481445,
12.766400337219238,
21.306665420532227
],
[
9.349237442016602,
1.2227882146835327,
18.293460845947266
],
[
9.349237442016602,
12.766400337219238,
23.021835327148438
],
[
7.4793901443481445,
4.549017429351807,
18.942480087280273
],
[
7.4793901443481445,
16.092628479003906,
23.670852661132812
],
[
1.778880000114441,
21.98341178894043,
25.459095001220703
],
[
2.267500162124634,
22.220300674438477,
26.381040573120117
],
[
1.2415169477462769,
21.126789093017578,
25.808794021606445
],
[
1.0258913040161133,
22.968246459960938,
24.927204132080078
]
] |
[
true,
true,
true
] |
CH2As96O
|
As96CH2O
|
A96B2CD
|
[
"As",
"C",
"H",
"O"
] |
[
0.96,
0.01,
0.02,
0.01
] |
[
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
6,
1,
1,
8
] | 100
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_18863",
"ocp10k_43806",
"ocp100k_133806",
"ocp100k_108863",
"ocp_all_494134",
"ocp_all_469191"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4936777142703071730717345
|
4936777142703071730717345510372003650505879818880044719277083660739914904887072108762825700331096278089345790988263920576185434438063261342831719682901107
| 2025-04-16T17:45:47
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.258829
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1318664151737604607983480
|
13186641517376046079834807275707652086929016522829994538553166405776072107196064249096124976385423830409573779430696991856832329240606172342526572597523366
|
10823696745449192972401588742418335695870743889016781535857290228964767821421712770233550791087494253804505418120987665492470029942935326913525627152360002
|
[
[
11.661849975585938,
0,
0
],
[
0,
7.963401794433594,
2.893242359161377
],
[
0,
0,
31.825666427612305
]
] |
[
[
0,
6.2084574699401855,
19.891040802001953
],
[
2.9154624938964844,
2.2267563343048096,
19.891040802001953
],
[
0,
6.2084574699401855,
16.997798919677734
],
[
2.9154624938964844,
2.2267563343048096,
16.997798919677734
],
[
0,
6.2084574699401855,
14.104557037353516
],
[
2.9154624938964844,
2.2267563343048096,
14.104557037353516
],
[
5.830924987792969,
6.2084574699401855,
19.891040802001953
],
[
8.746387481689453,
2.2267563343048096,
19.891040802001953
],
[
5.830924987792969,
6.2084574699401855,
16.997798919677734
],
[
8.746387481689453,
2.2267563343048096,
16.997798919677734
],
[
5.830924987792969,
6.2084574699401855,
14.104557037353516
],
[
8.746387481689453,
2.2267563343048096,
14.104557037353516
],
[
2.9154624938964844,
6.2084574699401855,
19.891040802001953
],
[
4.373193740844727,
4.217607021331787,
21.337663650512695
],
[
4.373193740844727,
0.2359059751033783,
18.444419860839844
],
[
0,
2.2267563343048096,
19.891040802001953
],
[
1.4577312469482422,
0.2359059751033783,
18.444419860839844
],
[
1.4577312469482422,
4.217607021331787,
21.337663650512695
],
[
2.9154624938964844,
6.2084574699401855,
16.997798919677734
],
[
4.373193740844727,
4.217607021331787,
18.444419860839844
],
[
4.373193740844727,
0.2359059751033783,
15.551177978515625
],
[
0,
2.2267563343048096,
16.997798919677734
],
[
1.4577312469482422,
0.2359059751033783,
15.551177978515625
],
[
1.4577312469482422,
4.217607021331787,
18.444419860839844
],
[
2.9154624938964844,
6.2084574699401855,
14.104557037353516
],
[
4.373193740844727,
4.217607021331787,
15.551177978515625
],
[
4.373193740844727,
0.2359059751033783,
12.65793514251709
],
[
0,
2.2267563343048096,
14.104557037353516
],
[
1.4577312469482422,
0.2359059751033783,
12.65793514251709
],
[
1.4577312469482422,
4.217607021331787,
15.551177978515625
],
[
8.746387481689453,
6.2084574699401855,
19.891040802001953
],
[
10.204118728637695,
4.217607021331787,
21.337663650512695
],
[
10.204118728637695,
0.2359059751033783,
18.444419860839844
],
[
5.830924987792969,
2.2267563343048096,
19.891040802001953
],
[
7.288656234741211,
0.2359059751033783,
18.444419860839844
],
[
7.288656234741211,
4.217607021331787,
21.337663650512695
],
[
8.746387481689453,
6.2084574699401855,
16.997798919677734
],
[
10.204118728637695,
4.217607021331787,
18.444419860839844
],
[
10.204118728637695,
0.2359059751033783,
15.551177978515625
],
[
5.830924987792969,
2.2267563343048096,
16.997798919677734
],
[
7.288656234741211,
0.2359059751033783,
15.551177978515625
],
[
7.288656234741211,
4.217607021331787,
18.444419860839844
],
[
8.746387481689453,
6.2084574699401855,
14.104557037353516
],
[
10.204118728637695,
4.217607021331787,
15.551177978515625
],
[
10.204118728637695,
0.2359059751033783,
12.65793514251709
],
[
5.830924987792969,
2.2267563343048096,
14.104557037353516
],
[
7.288656234741211,
0.2359059751033783,
12.65793514251709
],
[
7.288656234741211,
4.217607021331787,
15.551177978515625
],
[
7.347926139831543,
5.191385746002197,
22.709226608276367
],
[
7.347926139831543,
6.084893226623535,
21.47957420349121
],
[
7.347926139831543,
4.127254009246826,
22.59731674194336
],
[
7.347926139831543,
6.163354396820068,
24.892658233642578
],
[
7.347926139831543,
5.76887321472168,
24.00649642944336
]
] |
[
true,
true,
true
] |
C2H2Cd12OPt36
|
C2Cd12H2OPt36
|
A36B12C2D2E
|
[
"C",
"Cd",
"H",
"O",
"Pt"
] |
[
0.03773584905660377,
0.22641509433962265,
0.03773584905660377,
0.018867924528301886,
0.6792452830188679
] |
[
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
48,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
6,
6,
1,
1,
8
] | 53
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_1716",
"ocp100k_1716",
"ocp_all_1716"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4936735850225132567729326
|
4936735850225132567729326422402255451866299749815953354953323570625727818215716953533906942034338639768181439789260612272745677361897623962781033074436815
| 2025-04-16T16:07:25
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.164674
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9609704376113802507418663
|
9609704376113802507418663084262908338124624864652155476248545948786228489537316718113057299815374146255562031318720130550117178523435791665320184266265214
|
7413291050422739525411270122779790581889554164340791700151414661320940227427053301704811468023159336020841836795850434589784165955611137392747239195928882
|
[
[
9.96999454498291,
0,
0
],
[
-4.984997272491455,
11.780317306518555,
-1.0709105730056763
],
[
0,
0,
31.77545738220215
]
] |
[
[
1.2353947162628174,
5.778742790222168,
19.825368881225586
],
[
1.2571040391921997,
0.7373641133308411,
17.994220733642578
],
[
-1.2353947162628174,
3.1333115100860596,
18.8765869140625
],
[
1.2353947162628174,
3.9820916652679443,
16.50998306274414
],
[
3.727893590927124,
1.571486473083496,
15.668485641479492
],
[
1.2571040391921997,
2.420266628265381,
13.301881790161133
],
[
-1.2353947162628174,
4.816214084625244,
14.184249877929688
],
[
1.2353947162628174,
5.664994239807129,
11.817645072937012
],
[
-1.2571039199829102,
11.668901443481445,
19.289913177490234
],
[
-1.2353947162628174,
6.6275224685668945,
17.458765029907227
],
[
-3.727893352508545,
9.023469924926758,
18.34113311767578
],
[
-1.2571040391921997,
9.8722505569458,
15.974528312683105
],
[
1.2353947162628174,
7.461645126342773,
15.133030891418457
],
[
-1.2353947162628174,
8.3104248046875,
12.766427040100098
],
[
-3.727893352508545,
10.706372261047363,
13.648794174194336
],
[
-1.2571040391921997,
11.555152893066406,
11.282190322875977
],
[
6.220392227172852,
5.778742790222168,
19.825368881225586
],
[
6.242101669311523,
0.7373641133308411,
17.994220733642578
],
[
3.749602794647217,
3.1333115100860596,
18.8765869140625
],
[
6.220392227172852,
3.9820916652679443,
16.50998306274414
],
[
8.712890625,
1.571486473083496,
15.668485641479492
],
[
6.242101192474365,
2.420266628265381,
13.301881790161133
],
[
3.749602794647217,
4.816214084625244,
14.184249877929688
],
[
6.220392227172852,
5.664994239807129,
11.817645072937012
],
[
3.727893590927124,
11.668901443481445,
19.289913177490234
],
[
3.749602794647217,
6.6275224685668945,
17.458765029907227
],
[
1.2571040391921997,
9.023469924926758,
18.34113311767578
],
[
3.727893352508545,
9.8722505569458,
15.974528312683105
],
[
6.220392227172852,
7.461645126342773,
15.133030891418457
],
[
3.749602794647217,
8.3104248046875,
12.766427040100098
],
[
1.2571040391921997,
10.706372261047363,
13.648794174194336
],
[
3.727893352508545,
11.555152893066406,
11.282190322875977
],
[
-4.9849973038362805e-8,
5.721868515014648,
15.821507453918457
],
[
2.4924986362457275,
1.5146121978759766,
11.664624214172363
],
[
-2.4924988746643066,
11.612027168273926,
15.286051750183105
],
[
-4.9849973038362805e-8,
7.404770851135254,
11.129168510437012
],
[
4.984997272491455,
5.721868515014648,
15.821507453918457
],
[
7.477496147155762,
1.5146121978759766,
11.664624214172363
],
[
2.4924986362457275,
11.612027168273926,
15.286051750183105
],
[
4.984997272491455,
7.404770851135254,
11.129168510437012
],
[
3.727893352508545,
5.492952823638916,
19.73349380493164
],
[
3.727893352508545,
4.996690273284912,
21.1171932220459
]
] |
[
true,
true,
true
] |
CCl32Cu8N
|
CCl32Cu8N
|
A32B8CD
|
[
"C",
"Cl",
"Cu",
"N"
] |
[
0.023809523809523808,
0.7619047619047619,
0.19047619047619047,
0.023809523809523808
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
29,
29,
29,
29,
29,
29,
29,
29,
6,
7
] | 42
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_17186",
"ocp10k_42129",
"ocp100k_132129",
"ocp100k_107186",
"ocp_all_492457",
"ocp_all_467514"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4937830431079140006244242
|
4937830431079140006244242028229013873651782579862455602928235655892483772989050322862175299779146520768521442404591300251133167288166515520015296341544107
| 2025-04-16T18:45:06
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.873965
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9528315787912413432996029
|
9528315787912413432996029659052922386617786620501556568802248205612094972212409356018814538107605530344976271324854702329327974675044673114863604320035898
|
2709196331546643008840425136924455512125458071080903501701872375622815764017743545085600715234430152084399111364713059766159227251890513394400690859736588
|
[
[
14.828642845153809,
0,
-3.023364543914795
],
[
4.073431015014648,
11.243269920349121,
6.41056489944458
],
[
0,
0,
40.704959869384766
]
] |
[
[
5.897232532501221,
3.899697780609131,
19.03322982788086
],
[
7.933948040008545,
9.521332740783691,
29.022672653198242
],
[
4.627678394317627,
4.6859893798828125,
25.633743286132812
],
[
6.664393901824951,
10.307624816894531,
22.054866790771484
],
[
5.13236665725708,
3.368379831314087,
21.135520935058594
],
[
7.169082164764404,
8.990015029907227,
17.556644439697266
],
[
5.887103080749512,
6.582362174987793,
25.957107543945312
],
[
3.8503878116607666,
0.9607272148132324,
15.96766471862793
],
[
5.34365701675415,
5.614313125610352,
21.487600326538086
],
[
7.380372524261475,
11.23594856262207,
31.477041244506836
],
[
6.173893928527832,
5.711205959320068,
28.047958374023438
],
[
4.137178421020508,
0.08957086503505707,
18.058515548706055
],
[
8.331571578979492,
4.05836296081543,
21.469486236572266
],
[
10.368287086486816,
9.679998397827148,
17.890609741210938
],
[
3.100555896759033,
7.031375408172607,
27.647096633911133
],
[
1.0638405084609985,
1.4097402095794678,
17.65765380859375
],
[
13.311553955078125,
3.899697780609131,
17.521547317504883
],
[
15.34826946258545,
9.521332740783691,
27.510990142822266
],
[
12.041999816894531,
4.6859893798828125,
24.12206268310547
],
[
14.078715324401855,
10.307624816894531,
20.543184280395508
],
[
12.546688079833984,
3.368379831314087,
19.623838424682617
],
[
14.583403587341309,
8.990015029907227,
16.04496192932129
],
[
13.301424980163574,
6.582362174987793,
24.445425033569336
],
[
11.26470947265625,
0.9607272148132324,
14.455982208251953
],
[
12.757978439331055,
5.614313125610352,
19.97591781616211
],
[
14.794693946838379,
11.23594856262207,
29.96535873413086
],
[
13.588215827941895,
5.711205959320068,
26.53627586364746
],
[
11.55150032043457,
0.08957086503505707,
16.546833038330078
],
[
15.745893478393555,
4.05836296081543,
19.95780372619629
],
[
17.782608032226562,
9.679998397827148,
16.37892723083496
],
[
10.514877319335938,
7.031375408172607,
26.135414123535156
],
[
8.478161811828613,
1.4097402095794678,
16.145971298217773
],
[
8.021326065063477,
3.9399609565734863,
19.35334014892578
],
[
10.0580415725708,
9.561595916748047,
29.342782974243164
],
[
2.7365057468414307,
5.28862190246582,
26.456037521362305
],
[
4.773221015930176,
10.910257339477539,
22.877159118652344
],
[
6.818142414093018,
2.6354010105133057,
22.11825180053711
],
[
8.854857444763184,
8.257036209106445,
18.53937530517578
],
[
4.475710391998291,
8.072677612304688,
26.32013511657715
],
[
2.4389946460723877,
2.4510421752929688,
16.330692291259766
],
[
7.385472774505615,
5.890129089355469,
22.06502914428711
],
[
5.348757266998291,
0.26849400997161865,
25.64390754699707
],
[
4.477010726928711,
6.387454986572266,
29.162311553955078
],
[
2.4402952194213867,
0.7658197283744812,
19.172870635986328
],
[
5.129912853240967,
5.91841983795166,
19.394512176513672
],
[
3.0931971073150635,
0.29678454995155334,
22.973390579223633
],
[
5.7975544929504395,
3.778381824493408,
27.246871948242188
],
[
7.834270000457764,
9.400016784667969,
23.66799545288086
],
[
4.191592693328857,
6.724357604980469,
22.613380432128906
],
[
2.1548774242401123,
1.102722406387329,
26.192258834838867
],
[
7.780959129333496,
5.857030868530273,
15.585491180419922
],
[
5.744243621826172,
0.23539584875106812,
19.16436767578125
],
[
15.435647964477539,
3.9399609565734863,
17.841657638549805
],
[
17.472362518310547,
9.561595916748047,
27.831100463867188
],
[
10.150827407836914,
5.28862190246582,
24.944355010986328
],
[
12.187542915344238,
10.910257339477539,
21.365476608276367
],
[
14.232463836669922,
2.6354010105133057,
20.606569290161133
],
[
16.26917839050293,
8.257036209106445,
17.027692794799805
],
[
11.890031814575195,
8.072677612304688,
24.808452606201172
],
[
9.853316307067871,
2.4510421752929688,
14.819009780883789
],
[
14.79979419708252,
5.890129089355469,
20.553346633911133
],
[
12.763078689575195,
0.26849400997161865,
24.132225036621094
],
[
11.891331672668457,
6.387454986572266,
27.650630950927734
],
[
9.85461711883545,
0.7658197283744812,
17.66118812561035
],
[
12.544234275817871,
5.91841983795166,
17.882829666137695
],
[
10.507518768310547,
0.29678454995155334,
21.461708068847656
],
[
13.211875915527344,
3.778381824493408,
25.73518943786621
],
[
15.248591423034668,
9.400016784667969,
22.156312942504883
],
[
11.605914115905762,
6.724357604980469,
21.10169792175293
],
[
9.569198608398438,
1.102722406387329,
24.68057632446289
],
[
15.195280075073242,
5.857030868530273,
14.073808670043945
],
[
13.158564567565918,
0.23539584875106812,
17.652687072753906
],
[
6.139512538909912,
2.8946855068206787,
28.78902816772461
],
[
6.348657608032227,
3.670564651489258,
30.079248428344727
],
[
6.26219367980957,
0.5078486204147339,
28.796653747558594
],
[
6.537666320800781,
2.986581325531006,
30.880088806152344
],
[
5.470942974090576,
4.242116451263428,
30.297983169555664
],
[
7.1845831871032715,
4.329141616821289,
29.96786880493164
],
[
6.21240234375,
1.476564884185791,
28.79355812072754
]
] |
[
true,
true,
true
] |
C2H4OP32S40
|
C2H4OP32S40
|
A40B32C4D2E
|
[
"C",
"H",
"O",
"P",
"S"
] |
[
0.02531645569620253,
0.05063291139240506,
0.012658227848101266,
0.4050632911392405,
0.5063291139240507
] |
[
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
6,
1,
1,
1,
1,
8
] | 79
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_16355",
"ocp10k_41298",
"ocp100k_131298",
"ocp100k_106355",
"ocp_all_491626",
"ocp_all_466683"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4937159500144813504435424
|
4937159500144813504435424687737695236381958502176187161415459982296336946890719707641961969130037524788749091323049231551088537457062608354396750756050603
| 2025-04-16T21:22:14
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -4.199428
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1318128980618203718069035
|
13181289806182037180690358856759324729290066152155820507209349063516670013768430503090668537352805693268433351165367961149321644436290956610843276925104567
|
10121891126857711876593405543686498215332917068325083800785384993390425916628456217920171744448312610790903940348821685362855070261315091140084850395059154
|
[
[
9.607011795043945,
0,
2.8234760761260986
],
[
3.2023372650146484,
8.368959426879883,
-1.6659938097000122
],
[
0,
0,
31.285829544067383
]
] |
[
[
7.314666271209717,
6.956442832946777,
18.839874267578125
],
[
10.517004013061523,
6.956442832946777,
17.173879623413086
],
[
4.112329483032227,
6.956442832946777,
12.684410095214844
],
[
7.095850944519043,
2.771962881088257,
14.508543014526367
],
[
10.298188209533691,
2.771962881088257,
20.66400718688965
],
[
3.8935139179229736,
2.771962881088257,
16.174535751342773
],
[
5.713497638702393,
5.596996784210205,
15.762142181396484
],
[
8.9158353805542,
5.596996784210205,
14.096147537231445
],
[
2.5111606121063232,
5.596996784210205,
17.42813491821289
],
[
5.494682312011719,
1.4125170707702637,
19.252267837524414
],
[
8.697019577026367,
1.4125170707702637,
17.586275100708008
],
[
2.2923452854156494,
1.4125170707702637,
13.09680461883545
],
[
6.049951076507568,
0.499111533164978,
16.408864974975586
],
[
9.252288818359375,
0.499111533164978,
14.742871284484863
],
[
2.84761381149292,
0.499111533164978,
18.074859619140625
],
[
6.759397983551025,
7.869848251342773,
13.86181926727295
],
[
9.961734771728516,
7.869848251342773,
12.195825576782227
],
[
3.557060480117798,
7.869848251342773,
15.527812957763672
],
[
7.651119709014893,
3.685368299484253,
19.486597061157227
],
[
10.8534574508667,
3.685368299484253,
17.820602416992188
],
[
4.448782444000244,
3.685368299484253,
13.331133842468262
],
[
5.158229351043701,
4.683591365814209,
18.605545043945312
],
[
8.360566139221191,
4.683591365814209,
16.939552307128906
],
[
1.9558919668197632,
4.683591365814209,
12.450080871582031
],
[
6.3688459396362305,
5.376427173614502,
13.111108779907227
],
[
9.571183204650879,
5.376427173614502,
19.266572952270508
],
[
3.166508674621582,
5.376427173614502,
14.777103424072266
],
[
8.041671752929688,
1.1919474601745605,
20.237306594848633
],
[
1.6369972229003906,
1.1919474601745605,
15.74783706665039
],
[
4.839334487915039,
1.1919474601745605,
14.081843376159668
],
[
4.767677307128906,
7.1770124435424805,
17.854835510253906
],
[
7.970014572143555,
7.1770124435424805,
16.188840866088867
],
[
11.172351837158203,
7.1770124435424805,
14.522847175598145
],
[
6.440503120422363,
2.99253249168396,
17.159574508666992
],
[
9.642840385437012,
2.99253249168396,
15.493581771850586
],
[
3.238165855407715,
2.99253249168396,
18.82556915283203
],
[
4.520195007324219,
5.198573112487793,
20.86113929748535
],
[
4.356860637664795,
6.646765232086182,
21.292951583862305
],
[
4.350716590881348,
4.408718585968018,
21.56278419494629
],
[
4.072403907775879,
6.87636137008667,
22.298572540283203
],
[
4.526339054107666,
7.436619758605957,
20.591306686401367
]
] |
[
true,
true,
true
] |
C2H3Nb12P12Zr12
|
C2H3Nb12P12Zr12
|
A12B12C12D3E2
|
[
"C",
"H",
"Nb",
"P",
"Zr"
] |
[
0.04878048780487805,
0.07317073170731707,
0.2926829268292683,
0.2926829268292683,
0.2926829268292683
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
6,
6,
1,
1,
1
] | 41
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_14158",
"ocp10k_39101",
"ocp100k_104158",
"ocp100k_129101",
"ocp_all_489429",
"ocp_all_464486"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4939547322866411332987632
|
4939547322866411332987632077832236449612738258414519691249597323221672505815984028986697760049406798293637720242032341540476103048521507432046065732156134
| 2025-04-16T16:33:20
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| 0.136233
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4485974772999351745385092
|
4485974772999351745385092022560420024149190443755016083748791160518510018208227460076797072830775739479721470004559873644738548244802592965691117594978793
|
4506994813917609789492017395310240303111970524113967636819513621407401222341597638197524490373057980518162362461004607910301653947243251148190896427871374
|
[
[
9.902986526489258,
0,
0
],
[
0,
20.748329162597656,
-4.951493263244629
],
[
0,
0,
34.66045379638672
]
] |
[
[
2.4757466316223145,
2.593541145324707,
12.069265365600586
],
[
2.4757466316223145,
12.967705726623535,
12.069265365600586
],
[
0,
2.593541145324707,
14.545011520385742
],
[
0,
12.967705726623535,
9.593518257141113
],
[
2.4757466316223145,
0,
14.545011520385742
],
[
2.4757466316223145,
10.374164581298828,
14.545011520385742
],
[
0,
7.780623435974121,
14.545011520385742
],
[
0,
18.154787063598633,
9.593518257141113
],
[
2.4757466316223145,
7.780623435974121,
12.069265365600586
],
[
2.4757466316223145,
18.154787063598633,
12.069265365600586
],
[
0,
5.187082290649414,
12.069265365600586
],
[
0,
15.561246871948242,
12.069265365600586
],
[
2.4757466316223145,
2.593541145324707,
17.0207576751709
],
[
2.4757466316223145,
12.967705726623535,
17.0207576751709
],
[
0,
2.593541145324707,
19.496505737304688
],
[
0,
12.967705726623535,
14.545011520385742
],
[
2.4757466316223145,
0,
19.496505737304688
],
[
2.4757466316223145,
10.374164581298828,
19.496505737304688
],
[
0,
7.780623435974121,
19.496505737304688
],
[
0,
18.154787063598633,
14.545011520385742
],
[
2.4757466316223145,
7.780623435974121,
17.0207576751709
],
[
2.4757466316223145,
18.154787063598633,
17.0207576751709
],
[
0,
5.187082290649414,
17.0207576751709
],
[
0,
15.561246871948242,
17.02075958251953
],
[
7.427239894866943,
2.593541145324707,
12.069265365600586
],
[
7.427239894866943,
12.967705726623535,
12.069265365600586
],
[
4.951493263244629,
2.593541145324707,
14.545011520385742
],
[
4.951493263244629,
12.967705726623535,
9.593518257141113
],
[
7.427239894866943,
0,
14.545011520385742
],
[
7.427239894866943,
10.374164581298828,
14.545011520385742
],
[
4.951493263244629,
7.780623435974121,
14.545011520385742
],
[
4.951493263244629,
18.154787063598633,
9.593518257141113
],
[
7.427239894866943,
7.780623435974121,
12.069265365600586
],
[
7.427239894866943,
18.154787063598633,
12.069265365600586
],
[
4.951493263244629,
5.187082290649414,
12.069265365600586
],
[
4.951493263244629,
15.561246871948242,
12.069265365600586
],
[
7.427239894866943,
2.593541145324707,
17.0207576751709
],
[
7.427239894866943,
12.967705726623535,
17.0207576751709
],
[
4.951493263244629,
2.593541145324707,
19.496505737304688
],
[
4.951493263244629,
12.967705726623535,
14.545011520385742
],
[
7.427239894866943,
0,
19.496505737304688
],
[
7.427239894866943,
10.374164581298828,
19.496505737304688
],
[
4.951493263244629,
7.780623435974121,
19.496505737304688
],
[
4.951493263244629,
18.154787063598633,
14.545011520385742
],
[
7.427239894866943,
7.780623435974121,
17.0207576751709
],
[
7.427239894866943,
18.154787063598633,
17.0207576751709
],
[
4.951493263244629,
5.187082290649414,
17.0207576751709
],
[
4.951493263244629,
15.561246871948242,
17.02075958251953
],
[
0,
0,
17.0207576751709
],
[
0,
10.374164581298828,
12.069265365600586
],
[
2.4757466316223145,
5.187082290649414,
14.545011520385742
],
[
2.4757466316223145,
15.561246871948242,
9.593518257141113
],
[
0,
0,
21.972251892089844
],
[
0,
10.374164581298828,
17.0207576751709
],
[
2.4757466316223145,
5.187082290649414,
19.496505737304688
],
[
2.4757466316223145,
15.561246871948242,
14.545011520385742
],
[
4.951493263244629,
0,
17.0207576751709
],
[
4.951493263244629,
10.374164581298828,
12.069265365600586
],
[
7.427239894866943,
5.187082290649414,
14.545011520385742
],
[
7.427239894866943,
15.561246871948242,
9.593518257141113
],
[
4.951493263244629,
0,
21.972251892089844
],
[
4.951493263244629,
10.374164581298828,
17.0207576751709
],
[
7.427239894866943,
5.187082290649414,
19.496505737304688
],
[
7.427239894866943,
15.561246871948242,
14.545011520385742
],
[
7.427239894866943,
7.895742416381836,
19.506505966186523
],
[
7.427239894866943,
7.895742416381836,
20.526504516601562
]
] |
[
true,
true,
true
] |
HHg16NNa48
|
HHg16NNa48
|
A48B16CD
|
[
"H",
"Hg",
"N",
"Na"
] |
[
0.015151515151515152,
0.24242424242424243,
0.015151515151515152,
0.7272727272727273
] |
[
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
7,
1
] | 66
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp10k_21220",
"ocp10k_46163",
"ocp100k_136163",
"ocp100k_111220",
"ocp_all_496491",
"ocp_all_471548"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4930536392580517327077942
|
4930536392580517327077942469991644012323248581396346519808072109205604235320508311664870770852043300247483870040186799647735345218999145030653387948418133
| 2025-04-16T16:33:27
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.040775
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1239958896866763713564901
|
12399588968667637135649016434571675919307699386224917579999577056597580563568869769861324231536731096897408990116976020576953601614409781367257059985844805
|
4003189407757174183514287541696410953293706988040380599726083424865765589483733928851034579860733976426524105235585358384398484634962444378877547397977934
|
[
[
12.707069396972656,
0,
0
],
[
0,
14.399446487426758,
0.9220580458641052
],
[
0,
0,
43.28681564331055
]
] |
[
[
0.8923807740211487,
12.599515914916992,
21.149810791015625
],
[
0.8923807740211487,
5.399792671203613,
27.903249740600586
],
[
11.814688682556152,
1.7999308109283447,
24.065500259399414
],
[
11.814688682556152,
8.999653816223145,
17.312061309814453
],
[
8.999807357788086,
12.599515914916992,
21.149810791015625
],
[
8.999807357788086,
5.399792671203613,
27.903249740600586
],
[
3.7072620391845703,
1.7999308109283447,
24.065500259399414
],
[
3.7072620391845703,
8.999653816223145,
17.312061309814453
],
[
7.245915412902832,
8.999653816223145,
24.52652931213379
],
[
7.245915412902832,
1.7999308109283447,
16.851032257080078
],
[
5.461153984069824,
12.599515914916992,
28.36427879333496
],
[
5.461153984069824,
5.399792671203613,
20.68878173828125
],
[
2.646272659301758,
8.999653816223145,
24.52652931213379
],
[
2.646272659301758,
1.7999308109283447,
16.851032257080078
],
[
10.060796737670898,
12.599515914916992,
28.36427879333496
],
[
10.060796737670898,
5.399792671203613,
20.68878173828125
],
[
1.3498669862747192,
2.271390438079834,
20.62065315246582
],
[
1.3498669862747192,
9.471114158630371,
28.296152114868164
],
[
11.357202529907227,
1.6680032014846802,
19.977394104003906
],
[
11.357202529907227,
8.86772632598877,
27.652891159057617
],
[
1.3498669862747192,
5.26786470413208,
23.815141677856445
],
[
1.3498669862747192,
12.467588424682617,
17.061702728271484
],
[
11.357202529907227,
13.070975303649902,
17.70496368408203
],
[
11.357202529907227,
5.871252059936523,
24.458402633666992
],
[
11.357202529907227,
12.128056526184082,
24.59465789794922
],
[
11.357202529907227,
4.928332805633545,
16.919158935546875
],
[
1.3498669862747192,
12.731443405151367,
25.237916946411133
],
[
1.3498669862747192,
5.531720161437988,
17.562419891357422
],
[
11.357202529907227,
9.13158130645752,
21.400169372558594
],
[
11.357202529907227,
1.9318584203720093,
13.72467041015625
],
[
1.3498669862747192,
1.3284711837768555,
27.510347366333008
],
[
1.3498669862747192,
8.528194427490234,
20.756908416748047
],
[
4.961820125579834,
12.599515914916992,
21.149810791015625
],
[
4.961820125579834,
5.399792671203613,
27.903249740600586
],
[
7.745249271392822,
1.7999308109283447,
24.065500259399414
],
[
7.745249271392822,
8.999653816223145,
17.312061309814453
],
[
7.703401565551758,
13.070975303649902,
24.919431686401367
],
[
7.703401565551758,
5.871252059936523,
17.243934631347656
],
[
5.00366735458374,
12.467588424682617,
24.27617073059082
],
[
5.00366735458374,
5.26786470413208,
16.60067367553711
],
[
7.703401565551758,
1.6680032014846802,
27.191862106323242
],
[
7.703401565551758,
8.86772632598877,
20.43842315673828
],
[
5.00366735458374,
9.471114158630371,
21.081682205200195
],
[
5.00366735458374,
2.271390438079834,
27.83512306213379
],
[
5.00366735458374,
1.3284711837768555,
20.295879364013672
],
[
5.00366735458374,
8.528194427490234,
27.971376419067383
],
[
7.703401565551758,
1.9318584203720093,
20.93914031982422
],
[
7.703401565551758,
9.13158130645752,
14.185699462890625
],
[
5.00366735458374,
12.731443405151367,
18.023448944091797
],
[
5.00366735458374,
5.531720161437988,
24.776887893676758
],
[
7.703401565551758,
4.928332805633545,
24.133628845214844
],
[
7.703401565551758,
12.128056526184082,
17.38018798828125
],
[
11.315354347229004,
8.999653816223145,
24.52652931213379
],
[
11.315354347229004,
1.7999308109283447,
16.851032257080078
],
[
1.3917146921157837,
12.599515914916992,
28.36427879333496
],
[
1.3917146921157837,
5.399792671203613,
20.68878173828125
],
[
9.110532760620117,
3.6728360652923584,
32.83540344238281
],
[
9.10021686553955,
5.133294582366943,
32.414268493652344
],
[
9.094552993774414,
2.901977300643921,
32.093502044677734
],
[
9.162445068359375,
3.0982820987701416,
35.15473556518555
],
[
8.235028266906738,
5.615222930908203,
32.81935501098633
],
[
9.981912612915039,
5.616368293762207,
32.78053665161133
],
[
9.141375541687012,
3.3314692974090576,
34.213417053222656
],
[
9.068672180175781,
5.21701717376709,
30.99709129333496
]
] |
[
true,
true,
true
] |
C2H4Cs16O2Te40
|
CCs8H2OTe20
|
A20B8C2DE
|
[
"C",
"Cs",
"H",
"O",
"Te"
] |
[
0.03125,
0.25,
0.0625,
0.03125,
0.625
] |
[
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
55,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
6,
6,
1,
1,
1,
1,
8,
8
] | 64
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_191",
"ocp100k_191",
"ocp_all_191"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4930524030123901083926245
|
4930524030123901083926245571603438760362600336991970695793796275815267354181002096956431550287306455511169690875865874873224925562260983897166206329707284
| 2025-04-16T21:13:40
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -2.410705
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1139911122608562211278765
|
11399111226085622112787658123200633061720463650867365832113774142323235129818369228770433554426052351855698593747058312752772602401593753541900063666397349
|
7993179612427001123118855830342789997435404252268462020996173646237329972221510056536912148262472383144966270373388803567418852806079198061079663794287420
|
[
[
11.240119934082031,
0,
0
],
[
0,
8.960278511047363,
0
],
[
0,
0,
33.720359802246094
]
] |
[
[
4.663668155670166,
6.720208644866943,
14.779775619506836
],
[
0.9563916921615601,
2.240069627761841,
14.779775619506836
],
[
4.663668155670166,
2.240069627761841,
16.69256019592285
],
[
0.9563916921615601,
6.720208644866943,
16.69256019592285
],
[
3.6212244033813477,
5.289625644683838,
11.281815528869629
],
[
1.9988354444503784,
5.289625644683838,
14.570460319519043
],
[
4.454352378845215,
3.6706528663635254,
13.737332344055176
],
[
1.1657075881958008,
3.6706528663635254,
12.114943504333496
],
[
1.9988354444503784,
0.809486448764801,
11.281815528869629
],
[
4.454352378845215,
8.150792121887207,
12.114943504333496
],
[
1.1657075881958008,
8.150792121887207,
13.737332344055176
],
[
3.6212244033813477,
0.809486448764801,
14.570460319519043
],
[
4.663668155670166,
6.720208644866943,
20.39983558654785
],
[
0.9563916921615601,
2.240069627761841,
20.39983558654785
],
[
4.663668155670166,
2.240069627761841,
22.312618255615234
],
[
0.9563916921615601,
6.720208644866943,
22.312618255615234
],
[
3.6212244033813477,
5.289625644683838,
16.901874542236328
],
[
1.9988354444503784,
5.289625644683838,
20.190519332885742
],
[
4.454352378845215,
3.6706528663635254,
19.357391357421875
],
[
1.1657075881958008,
3.6706528663635254,
17.735002517700195
],
[
1.9988354444503784,
0.809486448764801,
16.901874542236328
],
[
4.454352378845215,
8.150792121887207,
17.735002517700195
],
[
1.1657075881958008,
8.150792121887207,
19.357391357421875
],
[
3.6212244033813477,
0.809486448764801,
20.190519332885742
],
[
10.283727645874023,
6.720208644866943,
14.779775619506836
],
[
6.576451301574707,
2.240069627761841,
14.779775619506836
],
[
10.283727645874023,
2.240069627761841,
16.69256019592285
],
[
6.576451301574707,
6.720208644866943,
16.69256019592285
],
[
9.241284370422363,
5.289625644683838,
11.281815528869629
],
[
7.618895530700684,
5.289625644683838,
14.570460319519043
],
[
10.07441234588623,
3.6706528663635254,
13.737332344055176
],
[
6.785767555236816,
3.6706528663635254,
12.114943504333496
],
[
7.618895530700684,
0.809486448764801,
11.281815528869629
],
[
10.07441234588623,
8.150792121887207,
12.114943504333496
],
[
6.785767555236816,
8.150792121887207,
13.737332344055176
],
[
9.241284370422363,
0.809486448764801,
14.570460319519043
],
[
10.283727645874023,
6.720208644866943,
20.39983558654785
],
[
6.576451301574707,
2.240069627761841,
20.39983558654785
],
[
10.283727645874023,
2.240069627761841,
22.312618255615234
],
[
6.576451301574707,
6.720208644866943,
22.312618255615234
],
[
9.241284370422363,
5.289625644683838,
16.901874542236328
],
[
7.618895530700684,
5.289625644683838,
20.190519332885742
],
[
10.07441234588623,
3.6706528663635254,
19.357391357421875
],
[
6.785767555236816,
3.6706528663635254,
17.735002517700195
],
[
7.618895530700684,
0.809486448764801,
16.901874542236328
],
[
10.07441234588623,
8.150792121887207,
17.735002517700195
],
[
6.785767555236816,
8.150792121887207,
19.357391357421875
],
[
9.241284370422363,
0.809486448764801,
20.190519332885742
],
[
0,
4.480139255523682,
15.736167907714844
],
[
0,
0,
15.736167907714844
],
[
2.810029983520508,
6.720208644866943,
12.926137924194336
],
[
2.810029983520508,
2.240069627761841,
12.926137924194336
],
[
2.810029983520508,
7.816308975219727,
15.736167907714844
],
[
0,
1.143969178199768,
12.926137924194336
],
[
0,
5.62410831451416,
12.926137924194336
],
[
2.810029983520508,
3.336169958114624,
15.736167907714844
],
[
0,
4.480139255523682,
21.35622787475586
],
[
0,
0,
21.35622787475586
],
[
2.810029983520508,
6.720208644866943,
18.54619789123535
],
[
2.810029983520508,
2.240069627761841,
18.54619789123535
],
[
2.810029983520508,
7.816308975219727,
21.35622787475586
],
[
0,
1.143969178199768,
18.54619789123535
],
[
0,
5.62410831451416,
18.54619789123535
],
[
2.810029983520508,
3.336169958114624,
21.35622787475586
],
[
5.620059967041016,
4.480139255523682,
15.736167907714844
],
[
5.620059967041016,
0,
15.736167907714844
],
[
8.430089950561523,
6.720208644866943,
12.926137924194336
],
[
8.430089950561523,
2.240069627761841,
12.926137924194336
],
[
8.430089950561523,
7.816308975219727,
15.736167907714844
],
[
5.620059967041016,
1.143969178199768,
12.926137924194336
],
[
5.620059967041016,
5.62410831451416,
12.926137924194336
],
[
8.430089950561523,
3.336169958114624,
15.736167907714844
],
[
5.620059967041016,
4.480139255523682,
21.35622787475586
],
[
5.620059967041016,
0,
21.35622787475586
],
[
8.430089950561523,
6.720208644866943,
18.54619789123535
],
[
8.430089950561523,
2.240069627761841,
18.54619789123535
],
[
8.430089950561523,
7.816308975219727,
21.35622787475586
],
[
5.620059967041016,
1.143969178199768,
18.54619789123535
],
[
5.620059967041016,
5.62410831451416,
18.54619789123535
],
[
8.430089950561523,
3.336169958114624,
21.35622787475586
],
[
10.091222763061523,
7.197758674621582,
23.457496643066406
],
[
9.895418167114258,
6.373746871948242,
22.195329666137695
],
[
10.285123825073242,
6.710196495056152,
24.390012741088867
],
[
9.951483726501465,
5.306123733520508,
22.23934555053711
],
[
10.016818046569824,
8.614603996276855,
23.39908218383789
]
] |
[
true,
true,
true
] |
C2H2ORu32Si48
|
C2H2ORu32Si48
|
A48B32C2D2E
|
[
"C",
"H",
"O",
"Ru",
"Si"
] |
[
0.023529411764705882,
0.023529411764705882,
0.011764705882352941,
0.3764705882352941,
0.5647058823529412
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
6,
6,
1,
1,
8
] | 85
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_29342",
"ocp10k_54285",
"ocp100k_144285",
"ocp100k_119342",
"ocp_all_479670",
"ocp_all_504613"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4930570110836134834662430
|
49305701108361348346624300822665036897274542109321135234483599973144745144981600044689386316671687081505613273802583808436760676557051405055819660569569
| 2025-04-16T18:39:28
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -0.676773
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1030840893610018254363813
|
10308408936100182543638137894195283236835444138979705415626793272821142609656691178045045318651592548998728100505658866586352819368778362362290645125116137
|
5586930550427602269619874022464560406883865223414865079323166485411618606064976986359456331873025761022256742666208951085247831970815233035535733592727656
|
[
[
13.251313209533691,
0,
-3.8446905612945557
],
[
0,
14.772907257080078,
-3.8446905612945557
],
[
0,
0,
30.757524490356445
]
] |
[
[
4.727001667022705,
13.834724426269531,
8.810749053955078
],
[
11.35265827178955,
13.834724426269531,
4.966058731079102
],
[
1.8986546993255615,
0.9381830096244812,
12.655439376831055
],
[
8.524311065673828,
0.9381830096244812,
8.810749053955078
],
[
1.4141734838485718,
8.324636459350586,
10.733094215393066
],
[
8.039830207824707,
8.324636459350586,
10.733094215393066
],
[
5.211483001708984,
6.448270797729492,
10.733094215393066
],
[
11.837139129638672,
6.448270797729492,
6.88840389251709
],
[
5.2028961181640625,
9.683300971984863,
8.810749053955078
],
[
11.82855224609375,
9.683300971984863,
8.810749053955078
],
[
1.4227603673934937,
5.089606285095215,
12.655440330505371
],
[
8.048417091369629,
5.089606285095215,
8.810749053955078
],
[
1.8900679349899292,
12.476059913635254,
10.733094215393066
],
[
8.515724182128906,
12.476059913635254,
6.88840389251709
],
[
4.735588550567627,
2.296847343444824,
10.733094215393066
],
[
11.361245155334473,
2.296847343444824,
10.733094215393066
],
[
4.727001667022705,
13.834724426269531,
12.655440330505371
],
[
11.35265827178955,
13.834724426269531,
8.810749053955078
],
[
1.8986546993255615,
0.9381830096244812,
16.50012969970703
],
[
8.524311065673828,
0.9381830096244812,
12.655439376831055
],
[
1.4141734838485718,
8.324636459350586,
14.57778549194336
],
[
8.039830207824707,
8.324636459350586,
14.57778549194336
],
[
5.211483001708984,
6.448270797729492,
14.57778549194336
],
[
11.837139129638672,
6.448270797729492,
10.733094215393066
],
[
5.2028961181640625,
9.683300971984863,
12.655439376831055
],
[
11.82855224609375,
9.683300971984863,
12.655439376831055
],
[
1.4227603673934937,
5.089606285095215,
16.50012969970703
],
[
8.048417091369629,
5.089606285095215,
12.655440330505371
],
[
1.8900679349899292,
12.476059913635254,
14.57778549194336
],
[
8.515724182128906,
12.476059913635254,
10.733094215393066
],
[
4.735588550567627,
2.296847343444824,
14.57778549194336
],
[
11.361245155334473,
2.296847343444824,
14.57778549194336
],
[
3.312828302383423,
7.386453628540039,
8.810749053955078
],
[
9.938485145568848,
7.386453628540039,
8.810749053955078
],
[
0,
0,
14.577784538269043
],
[
6.625656604766846,
0,
10.733094215393066
],
[
5.2861409187316895,
4.396284103393555,
12.655439376831055
],
[
11.911797523498535,
4.396284103393555,
8.810749053955078
],
[
1.3395155668258667,
10.376623153686523,
8.810749053955078
],
[
7.965171813964844,
10.376623153686523,
8.810749053955078
],
[
1.9733126163482666,
2.9901692867279053,
10.733094215393066
],
[
8.598969459533691,
2.9901692867279053,
10.733094215393066
],
[
4.65234375,
11.782737731933594,
10.733094215393066
],
[
11.277999877929688,
11.782737731933594,
6.88840389251709
],
[
3.312828302383423,
7.386453628540039,
12.655439376831055
],
[
9.938485145568848,
7.386453628540039,
12.655439376831055
],
[
0,
0,
18.422475814819336
],
[
6.625656604766846,
0,
14.577784538269043
],
[
5.2861409187316895,
4.396284103393555,
16.50012969970703
],
[
11.911797523498535,
4.396284103393555,
12.655439376831055
],
[
1.3395155668258667,
10.376623153686523,
12.655440330505371
],
[
7.965171813964844,
10.376623153686523,
12.655440330505371
],
[
1.9733126163482666,
2.9901692867279053,
14.57778549194336
],
[
8.598969459533691,
2.9901692867279053,
14.57778549194336
],
[
4.65234375,
11.782737731933594,
14.57778549194336
],
[
11.277999877929688,
11.782737731933594,
10.733094215393066
],
[
4.131341934204102,
1.2392253875732422,
12.655439376831055
],
[
10.756998062133789,
1.2392253875732422,
8.810749053955078
],
[
2.494314432144165,
13.533681869506836,
8.810749053955078
],
[
9.11997127532959,
13.533681869506836,
8.810749053955078
],
[
0.8185136914253235,
6.147228240966797,
10.733094215393066
],
[
7.444169998168945,
6.147228240966797,
10.733094215393066
],
[
5.807142734527588,
8.625679016113281,
10.733094215393066
],
[
12.432799339294434,
8.625679016113281,
6.88840389251709
],
[
4.131341934204102,
1.2392253875732422,
16.50012969970703
],
[
10.756998062133789,
1.2392253875732422,
12.655439376831055
],
[
2.494314432144165,
13.533681869506836,
12.655440330505371
],
[
9.11997127532959,
13.533681869506836,
12.655440330505371
],
[
0.8185136914253235,
6.147228240966797,
14.57778549194336
],
[
7.444169998168945,
6.147228240966797,
14.57778549194336
],
[
5.807142734527588,
8.625679016113281,
14.57778549194336
],
[
12.432799339294434,
8.625679016113281,
10.733094215393066
],
[
5.456279277801514,
6.052235126495361,
17.20281410217285
],
[
5.47585391998291,
7.094826698303223,
16.962980270385742
],
[
5.559185981750488,
5.735123157501221,
18.21954917907715
]
] |
[
true,
true,
true
] |
CH2N16S24Y32
|
CH2N16S24Y32
|
A32B24C16D2E
|
[
"C",
"H",
"N",
"S",
"Y"
] |
[
0.013333333333333334,
0.02666666666666667,
0.21333333333333335,
0.32,
0.4266666666666667
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
6,
1,
1
] | 75
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_32457",
"ocp10k_57400",
"ocp100k_122457",
"ocp100k_147400",
"ocp_all_482785",
"ocp_all_507728"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4930775709576890093082284
|
493077570957689009308228454214952625861013850839475659343927742363812378524120165843258384413325872021114266950708826115657881389550129722334561867885060
| 2025-04-16T17:11:10
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -1.237554
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7288595292684161967334985
|
7288595292684161967334985426995302714396993622939390605969768364845531045999630814926748302935483427321497061192437108959444722494190610940509621682165470
|
10230479456414815706825107055243469833332076234621859110421349117814774557090397167072790640756817180187966343276260999176181280232029546975671916797634610
|
[
[
11.165850639343262,
0,
0
],
[
-0.12423090636730194,
11.165159225463867,
0
],
[
0,
0,
31.405614852905273
]
] |
[
[
2.7914626598358154,
0,
18.647083282470703
],
[
5.551867485046387,
2.791289806365967,
14.721382141113281
],
[
-0.031057726591825485,
2.791289806365967,
18.647083282470703
],
[
2.7914626598358154,
0,
14.721382141113281
],
[
2.7293472290039062,
5.582579612731934,
18.647083282470703
],
[
5.489752292633057,
8.373869895935059,
14.721382141113281
],
[
-0.09317318350076675,
8.373869895935059,
18.647083282470703
],
[
2.7293472290039062,
5.582579612731934,
14.721382141113281
],
[
8.374387741088867,
0,
18.647083282470703
],
[
-0.031057726591825485,
2.791289806365967,
14.721382141113281
],
[
5.551867485046387,
2.791289806365967,
18.647083282470703
],
[
8.374387741088867,
0,
14.721382141113281
],
[
8.312273025512695,
5.582579612731934,
18.647083282470703
],
[
-0.09317318350076675,
8.373869895935059,
14.721382141113281
],
[
5.489752292633057,
8.373869895935059,
18.647083282470703
],
[
8.312273025512695,
5.582579612731934,
14.721382141113281
],
[
4.171665191650391,
1.3956449031829834,
12.758530616760254
],
[
1.3491448163986206,
4.186934947967529,
16.684232711791992
],
[
4.171665191650391,
1.3956449031829834,
16.684232711791992
],
[
1.3491448163986206,
4.186934947967529,
12.758530616760254
],
[
4.1406073570251465,
4.186934947967529,
12.524055480957031
],
[
1.3802025318145752,
1.3956449031829834,
16.449756622314453
],
[
1.3802025318145752,
1.3956449031829834,
12.993006706237793
],
[
4.1406073570251465,
4.186934947967529,
16.91870880126953
],
[
0.16487446427345276,
0.16671916842460632,
18.647083282470703
],
[
2.925279378890991,
2.9580090045928955,
14.721382141113281
],
[
5.355935573577881,
5.415860652923584,
14.721382141113281
],
[
2.5955305099487305,
2.624570846557617,
18.647083282470703
],
[
4.109549522399902,
6.978224754333496,
12.758530616760254
],
[
1.2870292663574219,
9.769515037536621,
16.684232711791992
],
[
4.109549522399902,
6.978224754333496,
16.684232711791992
],
[
1.2870292663574219,
9.769515037536621,
12.758530616760254
],
[
4.078492164611816,
9.769515037536621,
12.524055480957031
],
[
1.3180869817733765,
6.978224754333496,
16.449756622314453
],
[
1.3180869817733765,
6.978224754333496,
12.993006706237793
],
[
4.078492164611816,
9.769515037536621,
16.91870880126953
],
[
0.10275900363922119,
5.749299049377441,
18.647083282470703
],
[
2.863163948059082,
8.540589332580566,
14.721382141113281
],
[
5.293819904327393,
10.998440742492676,
14.721382141113281
],
[
2.5334150791168213,
8.20715045928955,
18.647083282470703
],
[
9.75459098815918,
1.3956449031829834,
12.758530616760254
],
[
6.932070255279541,
4.186934947967529,
16.684232711791992
],
[
9.75459098815918,
1.3956449031829834,
16.684232711791992
],
[
6.932070255279541,
4.186934947967529,
12.758530616760254
],
[
9.723532676696777,
4.186934947967529,
12.524055480957031
],
[
6.963128089904785,
1.3956449031829834,
16.449756622314453
],
[
6.963128089904785,
1.3956449031829834,
12.993006706237793
],
[
9.723532676696777,
4.186934947967529,
16.91870880126953
],
[
5.747799873352051,
0.16671916842460632,
18.647083282470703
],
[
8.508204460144043,
2.9580090045928955,
14.721382141113281
],
[
10.938860893249512,
5.415860652923584,
14.721382141113281
],
[
8.17845630645752,
2.624570846557617,
18.647083282470703
],
[
9.692475318908691,
6.978224754333496,
12.758530616760254
],
[
6.869954586029053,
9.769515037536621,
16.684232711791992
],
[
9.692475318908691,
6.978224754333496,
16.684232711791992
],
[
6.869954586029053,
9.769515037536621,
12.758530616760254
],
[
9.661417007446289,
9.769515037536621,
12.524055480957031
],
[
6.901012420654297,
6.978224754333496,
16.449756622314453
],
[
6.901012420654297,
6.978224754333496,
12.993006706237793
],
[
9.661417007446289,
9.769515037536621,
16.91870880126953
],
[
5.6856842041015625,
5.749299049377441,
18.647083282470703
],
[
8.446089744567871,
8.540589332580566,
14.721382141113281
],
[
10.876745223999023,
10.998440742492676,
14.721382141113281
],
[
8.116340637207031,
8.20715045928955,
18.647083282470703
],
[
4.1406073570251465,
5.503293514251709,
19.798707962036133
],
[
4.1406073570251465,
4.186934947967529,
19.038707733154297
],
[
4.1406073570251465,
7.573094367980957,
18.603708267211914
],
[
4.1406073570251465,
2.1171340942382812,
20.23370933532715
],
[
4.1406073570251465,
5.503293514251709,
20.86870765686035
],
[
4.1406073570251465,
6.733049392700195,
19.088708877563477
],
[
4.1406073570251465,
2.957178831100464,
19.748708724975586
]
] |
[
true,
true,
true
] |
C2H3Al16O2Pt48
|
Al16C2H3O2Pt48
|
A48B16C3D2E2
|
[
"Al",
"C",
"H",
"O",
"Pt"
] |
[
0.22535211267605634,
0.028169014084507043,
0.04225352112676056,
0.028169014084507043,
0.676056338028169
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
6,
6,
1,
1,
1,
8,
8
] | 71
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_1953",
"ocp100k_1953",
"ocp_all_1953"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4914111371380867806125136
|
4914111371380867806125136318713243563662697595179504706748551459434595166330584512174819878839349658804808057948386100924900979148140998425012597948954619
| 2025-04-16T20:20:36
|
DS_6dcul0b17524_0
| 1
|
VASP
|
DFT-rPBE
| -3.013872
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1103891661796204200247960
|
11038916617962042002479604036198001732790273696530331514102891839044425431270557329658325972257714227034671464809172897249890689844892441247051713621628522
|
2090447119657759667499932179511073957259502941149461292196358753121918022664394867341727844858569528900948878836351146063051724174052472283070561303288463
|
[
[
10.733878135681152,
0,
0
],
[
0,
12.257381439208984,
4.085793972015381
],
[
0,
0,
32.68635177612305
]
] |
[
[
0,
9.807547569274902,
16.756704330444336
],
[
0,
5.7217535972595215,
20.842496871948242
],
[
0,
1.6359596252441406,
16.756704330444336
],
[
1.7889797687530518,
8.993695259094238,
18.384429931640625
],
[
1.7889797687530518,
4.907901287078857,
14.298636436462402
],
[
1.7889797687530518,
0.8221072554588318,
18.384429931640625
],
[
1.7889797687530518,
7.349480628967285,
21.656349182128906
],
[
1.7889797687530518,
3.2636866569519043,
17.570556640625
],
[
1.7889797687530518,
11.435274124145508,
17.570554733276367
],
[
0,
6.535628318786621,
15.112488746643066
],
[
0,
2.449834108352661,
19.19828224182129
],
[
0,
10.621421813964844,
19.19828224182129
],
[
1.7889797687530518,
5.7217535972595215,
16.756702423095703
],
[
1.7889797687530518,
1.6359596252441406,
20.842496871948242
],
[
1.7889797687530518,
9.807547569274902,
20.842496871948242
],
[
0,
8.993695259094238,
22.470224380493164
],
[
0,
4.907901287078857,
18.384429931640625
],
[
0,
0.8221072554588318,
14.298636436462402
],
[
0,
7.349480628967285,
17.570556640625
],
[
0,
3.2636866569519043,
13.484762191772461
],
[
0,
11.435274124145508,
21.656349182128906
],
[
1.7889797687530518,
10.621421813964844,
23.284076690673828
],
[
1.7889797687530518,
6.535628318786621,
19.19828224182129
],
[
1.7889797687530518,
2.449834108352661,
15.112488746643066
],
[
3.5779592990875244,
9.807547569274902,
16.756704330444336
],
[
3.5779592990875244,
5.7217535972595215,
20.842496871948242
],
[
3.5779592990875244,
1.6359596252441406,
16.756704330444336
],
[
5.366939067840576,
8.993695259094238,
18.384429931640625
],
[
5.366939067840576,
4.907901287078857,
14.298636436462402
],
[
5.366939067840576,
0.8221072554588318,
18.384429931640625
],
[
5.366939067840576,
7.349480628967285,
21.656349182128906
],
[
5.366939067840576,
3.2636866569519043,
17.570556640625
],
[
5.366939067840576,
11.435274124145508,
17.570554733276367
],
[
3.5779592990875244,
6.535628318786621,
15.112488746643066
],
[
3.5779592990875244,
2.449834108352661,
19.19828224182129
],
[
3.5779592990875244,
10.621421813964844,
19.19828224182129
],
[
5.366939067840576,
5.7217535972595215,
16.756702423095703
],
[
5.366939067840576,
1.6359596252441406,
20.842496871948242
],
[
5.366939067840576,
9.807547569274902,
20.842496871948242
],
[
3.5779592990875244,
8.993695259094238,
22.470224380493164
],
[
3.5779592990875244,
4.907901287078857,
18.384429931640625
],
[
3.5779592990875244,
0.8221072554588318,
14.298636436462402
],
[
3.5779592990875244,
7.349480628967285,
17.570556640625
],
[
3.5779592990875244,
3.2636866569519043,
13.484762191772461
],
[
3.5779592990875244,
11.435274124145508,
21.656349182128906
],
[
5.366939067840576,
10.621421813964844,
23.284076690673828
],
[
5.366939067840576,
6.535628318786621,
19.19828224182129
],
[
5.366939067840576,
2.449834108352661,
15.112488746643066
],
[
7.155919075012207,
9.807547569274902,
16.756704330444336
],
[
7.155919075012207,
5.7217535972595215,
20.842496871948242
],
[
7.155919075012207,
1.6359596252441406,
16.756704330444336
],
[
8.94489860534668,
8.993695259094238,
18.384429931640625
],
[
8.94489860534668,
4.907901287078857,
14.298636436462402
],
[
8.94489860534668,
0.8221072554588318,
18.384429931640625
],
[
8.94489860534668,
7.349480628967285,
21.656349182128906
],
[
8.94489860534668,
3.2636866569519043,
17.570556640625
],
[
8.94489860534668,
11.435274124145508,
17.570554733276367
],
[
7.155919075012207,
6.535628318786621,
15.112488746643066
],
[
7.155919075012207,
2.449834108352661,
19.19828224182129
],
[
7.155919075012207,
10.621421813964844,
19.19828224182129
],
[
8.94489860534668,
5.7217535972595215,
16.756702423095703
],
[
8.94489860534668,
1.6359596252441406,
20.842496871948242
],
[
8.94489860534668,
9.807547569274902,
20.842496871948242
],
[
7.155919075012207,
8.993695259094238,
22.470224380493164
],
[
7.155919075012207,
4.907901287078857,
18.384429931640625
],
[
7.155919075012207,
0.8221072554588318,
14.298636436462402
],
[
7.155919075012207,
7.349480628967285,
17.570556640625
],
[
7.155919075012207,
3.2636866569519043,
13.484762191772461
],
[
7.155919075012207,
11.435274124145508,
21.656349182128906
],
[
8.94489860534668,
10.621421813964844,
23.284076690673828
],
[
8.94489860534668,
6.535628318786621,
19.19828224182129
],
[
8.94489860534668,
2.449834108352661,
15.112488746643066
],
[
0,
8.171587944030762,
20.020389556884766
],
[
0,
4.085793972015381,
15.934596061706543
],
[
0,
0,
20.020389556884766
],
[
1.7889797687530518,
8.171587944030762,
15.934596061706543
],
[
1.7889797687530518,
4.085793972015381,
20.020389556884766
],
[
1.7889797687530518,
0,
15.934596061706543
],
[
3.5779592990875244,
8.171587944030762,
20.020389556884766
],
[
3.5779592990875244,
4.085793972015381,
15.934596061706543
],
[
3.5779592990875244,
0,
20.020389556884766
],
[
5.366939067840576,
8.171587944030762,
15.934596061706543
],
[
5.366939067840576,
4.085793972015381,
20.020389556884766
],
[
5.366939067840576,
0,
15.934596061706543
],
[
7.155919075012207,
8.171587944030762,
20.020389556884766
],
[
7.155919075012207,
4.085793972015381,
15.934596061706543
],
[
7.155919075012207,
0,
20.020389556884766
],
[
8.94489860534668,
8.171587944030762,
15.934596061706543
],
[
8.94489860534668,
4.085793972015381,
20.020389556884766
],
[
8.94489860534668,
0,
15.934596061706543
],
[
1.7889797687530518,
7.946254730224609,
24.559160232543945
],
[
1.7889797687530518,
8.623268127441406,
23.198257446289062
],
[
1.7889797687530518,
6.8783087730407715,
24.625429153442383
],
[
1.7889797687530518,
9.267151832580566,
26.550975799560547
],
[
1.7889797687530518,
8.73105525970459,
25.74258041381836
]
] |
[
true,
true,
true
] |
C2H2Ni72OW18
|
C2H2Ni72OW18
|
A72B18C2D2E
|
[
"C",
"H",
"Ni",
"O",
"W"
] |
[
0.021052631578947368,
0.021052631578947368,
0.7578947368421053,
0.010526315789473684,
0.18947368421052632
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
1,
1,
8
] | 95
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp10k_25588",
"ocp10k_50531",
"ocp100k_140531",
"ocp100k_115588",
"ocp_all_500859",
"ocp_all_475916"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.