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_4106732304116515603669949
|
4106732304116515603669949573425434006141466913126466224242982298771319701470092594425748916343390212608347264072915364041537260015809919860590256840000164
| 2025-04-16T17:47:45
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -145.667901
|
[
[
-1.4508179,
-0.08879522,
-0.66656964
],
[
0.25677877,
0.37703999,
-0.51708408
],
[
0.31616066,
1.52290046,
1.8062253
],
[
-1.1901573,
-1.23233128,
-0.34760874
],
[
0.2746601,
0.58655504,
0.08267001
],
[
0.57941936,
-0.48752361,
-0.16616196
],
[
-0.16111207,
-0.26812633,
-0.48799242
],
[
0.05442878,
0.34531172,
-0.13846438
],
[
0.40129109,
0.54680637,
-0.52414749
],
[
-0.60961453,
-1.21062634,
0.74231719
],
[
-0.00843093,
-0.72566561,
0.40954117
],
[
3.8683053,
-2.43737514,
-0.45996426
],
[
1.18170168,
0.80907053,
-0.45329786
],
[
-1.30658186,
-1.85846153,
1.49159843
],
[
0.57375005,
1.273756,
0.30030652
],
[
0.00891853,
0.16184407,
0.40569267
],
[
0.73963527,
-3.84391504,
-0.89559158
],
[
0.35505731,
0.37289082,
-0.7301842
],
[
-3.6386117,
0.5002619,
-4.15900156
],
[
2.78720393,
-0.71513218,
-0.77936115
],
[
-1.87504144,
-0.36711179,
0.3132374
],
[
-0.62546465,
0.17291228,
0.13602101
],
[
3.40187833,
5.01586583,
3.71316907
],
[
0.94709653,
-0.30786656,
-0.04497709
],
[
-0.19084882,
-1.09016017,
0.78706939
],
[
0.81712392,
0.19430378,
0.00572121
],
[
0.22470789,
0.1478537,
-0.58495838
],
[
-0.73062235,
1.22993762,
-0.58770834
],
[
-3.21978023,
1.32404208,
-0.76164569
],
[
-1.94172054,
-0.60315513,
1.54602085
],
[
-0.45247642,
0.37666399,
0.44498844
],
[
0.61316324,
0.27822973,
0.12014014
]
] |
[] | null | null | null | null | null | null | 7.107694
| 1.837248
| null |
CO_3568156859290133590971519
|
3568156859290133590971519180177416074440037362370898525187015715081286128632645209084480799362263784244821871658281843213123659593308529997245387576663810
|
12248590138299892797776413893406193367187302000546309392070867269354868056709406257002113842094696051817929079227029960325423129080646143371497943169717193
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.93887794,
0.82211888,
2.12135713
],
[
7.45177391,
8.1619494,
7.13649103
],
[
1.16213574,
1.26634605,
2.99024484
],
[
6.90193882,
3.49377204,
0.15836515
],
[
1.83477466,
0.51098115,
7.78913758
],
[
0.28960694,
0.93417526,
5.71485112
],
[
5.92225172,
4.3904366,
4.67171962
],
[
1.76786016,
6.319324,
8.65478944
],
[
1.66393788,
3.01969008,
7.97102451
],
[
1.82890462,
3.3669871,
5.39767254
],
[
3.55992542,
4.76591183,
0.09113553
],
[
3.86504061,
7.5975995,
1.4956443
],
[
5.69984571,
7.07741522,
5.95128142
],
[
8.77738215,
5.84255329,
5.52830335
],
[
2.66047417,
5.42075239,
4.88107409
],
[
4.34065474,
0.12029706,
3.4784955
],
[
0.88199452,
4.36078782,
2.72293921
],
[
5.28860253,
6.46058274,
3.63709914
],
[
0.4331705,
6.35748995,
3.09536586
],
[
5.6973767,
2.0620915,
2.53746442
],
[
3.95754823,
6.21740865,
6.98913987
],
[
8.78773403,
8.0013054,
0.3771313
],
[
1.22190913,
7.38473947,
4.60267078
],
[
7.88639896,
3.15298755,
4.59640386
],
[
4.78840173,
3.94487183,
6.65479602
],
[
8.48492181,
5.07795147,
8.69150638
],
[
4.12781864,
0.91369564,
6.58353828
],
[
3.80829548,
4.79510134,
2.69884947
],
[
2.08690865,
8.58940738,
1.59080073
],
[
3.7515243,
2.62255057,
3.33592292
],
[
6.82955363,
1.76876066,
6.7231457
],
[
7.1024558,
5.97995825,
1.93163898
]
] |
[
true,
true,
true
] |
Si32
|
Si
|
A
|
[
"Si"
] |
[
1
] |
[
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
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1792"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4139536324718391132510845
|
4139536324718391132510845268100966858620652950511419002969222525892689558090391213319314285305500749419217183818505438819932981079922859362489525318557829
| 2025-04-16T16:31:02
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -12.672861
|
[
[
0.42367678,
0.14107558,
0.33939453
],
[
0.50732325,
0.83333949,
0.11512655
],
[
0.44951269,
-2.0373373,
0.33031388
],
[
-0.95340977,
-0.09164597,
-0.05379297
],
[
-0.59264854,
0.97715574,
-0.24146099
],
[
-0.23939321,
0.28032192,
-0.43120754
],
[
0.3258453,
-0.30460963,
-0.14412529
],
[
0.0790935,
0.20170017,
0.08575183
]
] |
[] | null | null | null | null | null | null | 2.112324
| 0.881505
| null |
CO_5178126741450744396244425
|
5178126741450744396244425063356099445859554282502529526645354254508837759606052870427356446663131471708560534559685394715367437056319840464874852365742586
|
5079948789618094415573013120869937513612374090090541350748746931467913403212173352525428322959607083125865596302179834637852281142567496729731033592974337
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.49907142,
7.88829589,
6.11740853
],
[
8.75177908,
0.64546724,
0.30494578
],
[
8.7273135,
3.26070809,
6.95758738
],
[
3.04099558,
2.20478746,
8.52630407
],
[
8.75658115,
0.40939747,
6.74336124
],
[
5.96121742,
3.81416499,
2.03250714
],
[
5.06700814,
6.55300906,
0.59373829
],
[
6.9960337,
1.62416989,
3.92414766
]
] |
[
true,
true,
true
] |
CuFeInMg2NaPt2
|
CuFeInMg2NaPt2
|
A2B2CDEF
|
[
"Cu",
"Fe",
"In",
"Mg",
"Na",
"Pt"
] |
[
0.125,
0.125,
0.125,
0.25,
0.125,
0.25
] |
[
26,
78,
78,
12,
12,
29,
49,
11
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_test_912"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4142553286354441638353422
|
4142553286354441638353422285634463720475932379480949706893512855335251319981755678840239766420832286369856637297632072107349700371113637480486918085636172
| 2025-04-16T16:52:26
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -86.591353
|
[
[
-0.48221767,
-0.13886894,
0.34010638
],
[
-0.03932547,
0.31868575,
-0.03533469
],
[
-4.88795351,
1.77500601,
-4.0214169
],
[
-0.14407397,
-0.09510102,
-0.21396957
],
[
4.01513722,
-0.54644105,
-4.86397515
],
[
4.5848579,
-1.28178919,
4.78640765
],
[
-0.74536492,
0.10142041,
-0.57718374
],
[
-4.69812363,
-6.43769462,
-0.47491275
],
[
-0.96494998,
-3.47742246,
2.0070432
],
[
-0.61431445,
-1.21513396,
-2.4209422
],
[
-0.6257491,
0.43014015,
-0.92051937
],
[
0.52036471,
-1.0584998,
-0.47118294
],
[
1.23589766,
1.22611254,
-0.63048806
],
[
3.46949926,
2.4249267,
-2.03132806
],
[
-0.17157695,
0.1298564,
-0.10115816
],
[
0.64590925,
0.1578752,
-0.39737512
],
[
0.87249364,
-2.3552928,
-0.0998299
],
[
1.02531844,
1.01266603,
-1.01437212
],
[
-2.65698612,
3.56880538,
-5.06990875
],
[
0.08123051,
-1.52330701,
0.29435636
],
[
0.25804801,
0.35633191,
1.96776887
],
[
-2.89637972,
2.71079947,
6.55196648
],
[
0.04407938,
-0.01541827,
0.13379355
],
[
3.07803506,
-1.81037588,
-1.2717076
],
[
-0.12207039,
0.66114902,
0.99871021
],
[
1.23206053,
5.92335851,
5.49324519
],
[
-1.80801402,
1.07220305,
0.08666678
],
[
0.15012275,
0.02266836,
-0.4684562
],
[
-1.29974621,
-0.72204379,
-0.69259009
],
[
-1.42574894,
0.71899593,
-0.63985231
],
[
0.12714994,
-0.06929648,
0.16598065
],
[
2.24239077,
-1.86431555,
3.59045838
]
] |
[] | null | null | null | null | null | null | 8.171896
| 2.908821
| null |
CO_8235888161050960021734510
|
8235888161050960021734510799200506588311496608840630292111545539646619218651135284968884771655553926939688680405642013612450317729831164538677920383565727
|
11808274686570205567854682893140796492499109704067005125017635041797054472774831358324020854449402236362800648592891754952366059967907348478622300265324588
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.86292166,
4.43819358,
3.44768961
],
[
3.57153931,
1.40153279,
6.94651945
],
[
8.13981854,
7.74912477,
3.05095868
],
[
2.00240313,
2.02278085,
2.56246954
],
[
8.59935155,
0.7860996,
4.25941278
],
[
0.59055674,
6.94118911,
4.25787542
],
[
2.58212856,
7.34252218,
8.68420538
],
[
4.13678593,
0.25120577,
4.32953479
],
[
3.46611566,
6.70646988,
6.4138705
],
[
6.32028162,
1.35710828,
6.82704598
],
[
4.6936171,
5.37555867,
4.67984792
],
[
0.74599694,
1.09996718,
8.29500179
],
[
4.28561883,
3.55189666,
2.77588793
],
[
5.36632888,
1.17799264,
3.10019899
],
[
0.61166996,
2.71690813,
5.76054468
],
[
3.38448458,
3.93710416,
0.12028535
],
[
0.6589308,
5.34141758,
5.29434638
],
[
0.64551089,
7.66752439,
7.98834784
],
[
3.18737918,
7.63939704,
5.20101006
],
[
3.53272515,
6.31266812,
3.05988725
],
[
0.72312891,
7.0647199,
6.29839109
],
[
7.737664,
1.06140936,
5.52231557
],
[
2.50419884,
5.45516066,
2.48122054
],
[
5.45656038,
8.34536287,
5.53710062
],
[
6.0299734,
7.92665051,
4.00257871
],
[
4.54475718,
1.48524244,
5.29919641
],
[
5.08971822,
5.1131095,
7.62033184
],
[
7.78738726,
3.82631304,
3.90215901
],
[
3.29821774,
2.49266987,
3.80423674
],
[
1.9024771,
4.1983275,
5.8264045
],
[
6.11334812,
3.31809729,
3.4697051
],
[
4.62840382,
6.69627561,
7.58141965
]
] |
[
true,
true,
true
] |
Ni16O16
|
NiO
|
AB
|
[
"Ni",
"O"
] |
[
0.5,
0.5
] |
[
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
28,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_847"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4140762592738598861188179
|
4140762592738598861188179083168765947062918004340323152518004030830312018703694316472641562816408510831309259868765211993150063461812549908992599752225911
| 2025-04-16T21:56:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -124.428695
|
[
[
-0.5004248,
0.40231412,
0.862699
],
[
0.20009873,
0.41516166,
-0.72307236
],
[
-0.05475681,
-0.96567364,
-0.13283884
],
[
-0.59729988,
-0.56914187,
-0.45225066
],
[
-3.24705241,
-7.97751395,
9.69805714
],
[
-0.30817694,
0.20125908,
-0.01040289
],
[
-0.03229278,
0.53537937,
0.07460366
],
[
2.01272553,
-1.25264141,
-0.36604458
],
[
0.55767798,
0.32914241,
-0.4987313
],
[
-1.67396537,
-0.51999879,
-0.55837065
],
[
-1.14180367,
1.26249193,
0.85316905
],
[
2.12777084,
4.10660918,
-6.19264417
],
[
-1.05580832,
0.30264159,
0.63830855
],
[
-0.02406728,
-0.10427047,
-0.53591327
],
[
-0.73121707,
-0.81190222,
-0.79155769
],
[
0.51605972,
-0.18925433,
0.41269488
],
[
0.36766139,
-0.24876618,
0.35864283
],
[
0.9446252,
0.18828258,
0.25926093
],
[
0.20822854,
-0.01182468,
0.31197513
],
[
-1.5332846,
-4.11999321,
6.60475726
],
[
1.37187715,
11.57946497,
-8.06968244
],
[
0.22092496,
0.92014281,
-0.09157239
],
[
-0.25851714,
-0.48994665,
-0.31392399
],
[
-0.15486791,
0.0453486,
-0.19187705
],
[
0.44090592,
-1.42541018,
0.32616149
],
[
1.70510273,
0.26994058,
0.62233293
],
[
-0.08928662,
0.06308739,
0.67370983
],
[
-0.44011392,
1.42791338,
-1.3787935
],
[
0.86018942,
0.00117152,
0.99142272
],
[
0.72070763,
0.60301175,
0.00411435
],
[
-0.83289352,
-3.77790485,
-3.069356
],
[
0.42127327,
-0.18912047,
0.68512204
]
] |
[] | null | null | null | null | null | null | 14.180474
| 2.383244
| null |
CO_1115085245976131794697305
|
11150852459761317946973059618232866038554215900133510374183967895948131786414785303887948406765441581965906456165931396585955402525586594097415509617956247
|
1170624184078209312201833272830853056081369977632584637960864176473024286954743482487260160105626147497303282868138750749911952866087841680720837464213150
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.51906274,
1.70481476,
6.73025848
],
[
8.19769632,
4.35321665,
0.94819771
],
[
4.65017106,
0.18513202,
5.23639829
],
[
0.54873306,
7.98457009,
3.90269889
],
[
6.6260561,
7.62696774,
1.25880524
],
[
2.78217034,
0.40605752,
0.99962993
],
[
3.97609934,
2.29585198,
4.15287303
],
[
1.24204467,
6.3081253,
1.51452937
],
[
8.1491073,
7.43204669,
1.08073909
],
[
8.19783914,
2.42064117,
7.25487611
],
[
0.07188518,
7.08791019,
1.7515982
],
[
0.39112577,
3.34619261,
3.40971576
],
[
5.63908039,
4.73094934,
7.0453885
],
[
2.80337746,
5.21426708,
0.20291146
],
[
8.64700074,
2.06398773,
2.68464574
],
[
1.24593568,
2.10914158,
3.69604858
],
[
1.44722864,
2.88476258,
1.24348374
],
[
4.21734562,
8.34942478,
7.77601396
],
[
4.30485387,
5.71948194,
5.07873326
],
[
0.02164994,
2.76512597,
4.50007193
],
[
6.91586623,
0.08892391,
8.75535496
],
[
0.48423478,
5.32247188,
3.96394909
],
[
6.89373564,
3.17326266,
2.62635551
],
[
3.76618986,
6.17231921,
2.3789678
],
[
4.52915373,
2.31567934,
0.50945233
],
[
0.69380186,
3.07436677,
7.59211367
],
[
7.03842542,
6.43442122,
4.96291638
],
[
3.90975411,
4.16401049,
8.04206436
],
[
0.06482441,
0.52328135,
1.62410829
],
[
2.32419396,
3.5474516,
5.80480182
],
[
6.57555439,
6.748027,
7.87845634
],
[
1.32580237,
5.44711684,
7.3938421
]
] |
[
true,
true,
true
] |
H8Co8Pd8Rh8
|
CoHPdRh
|
ABCD
|
[
"Co",
"H",
"Pd",
"Rh"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46,
45,
45,
45,
45,
45,
45,
45,
45
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_130"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4140385764413834951692486
|
4140385764413834951692486589046711885023628270600014089514793399708098013840187038724915775342243142584873386820009628599505478828625342302796764681922242
| 2025-04-16T18:41:35
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -158.683546
|
[
[
4.37594569,
3.36668869,
1.04756109
],
[
-0.07719858,
-0.07046485,
-0.1701955
],
[
-0.19557738,
0.5954946,
-0.45044553
],
[
-0.69457583,
-0.16435584,
0.26347622
],
[
-2.48376305,
-2.06068986,
-3.19031921
],
[
-0.07115842,
-0.82238912,
4.35490086
],
[
-0.10041975,
-0.32567764,
-0.71538942
],
[
2.57908646,
1.55670135,
-1.52702715
],
[
2.16139596,
-4.47900049,
0.19040975
],
[
1.71384196,
-0.46795879,
-1.11090864
],
[
-0.14403676,
0.21543154,
1.34674085
],
[
-0.36721023,
0.44389423,
0.19814144
],
[
0.49989171,
0.07313138,
-0.27975756
],
[
-0.91701345,
4.15762575,
1.80836371
],
[
-0.07409291,
-0.36610218,
0.92715378
],
[
-3.93586785,
-3.49948731,
2.02307166
],
[
0.36575773,
-0.02560418,
0.10402556
],
[
-1.33432647,
0.02863944,
-2.44727915
],
[
1.48650956,
-0.09336205,
2.63141036
],
[
0.26857182,
-0.16065918,
-0.15506209
],
[
-0.3382695,
-0.03032234,
-0.23097127
],
[
0.32524643,
-0.82377906,
1.36569484
],
[
-0.01839236,
-1.12054664,
0.6791856
],
[
1.35679908,
-2.61896003,
-1.55619942
],
[
0.08093119,
1.00802119,
-2.71749742
],
[
-1.53951725,
1.55051126,
-0.18112506
],
[
2.25512999,
1.22033186,
0.60145087
],
[
-1.68501552,
0.02794196,
-2.82281195
],
[
-1.86571532,
2.27066432,
-2.18801302
],
[
-0.17741605,
1.20312491,
0.38276497
],
[
-1.12511274,
-0.60565639,
0.93392761
],
[
-0.32442818,
0.01681346,
0.88472323
]
] |
[] | null | null | null | null | null | null | 5.641834
| 2.284147
| null |
CO_8589144967839457040224147
|
8589144967839457040224147993748176028173028311152818517432303463891878422364038479178232357377166354770997096021964895986923116590853828370753705524482854
|
9875239391988240190844397108731562557598188281460857937604865008644412216604864287717986586213550959689733539442453749310419109217671522107342903409231739
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.84907851,
6.53519178,
5.04508101
],
[
2.46546159,
4.64204118,
1.66190367
],
[
1.52546293,
0.75856211,
0.488081
],
[
5.40575006,
4.2675013,
1.03671401
],
[
7.63269883,
3.44499426,
6.81775151
],
[
2.95517851,
7.6397281,
4.65950918
],
[
1.06612625,
7.05160438,
8.62782518
],
[
8.41617612,
6.98928472,
2.54434796
],
[
7.18232293,
4.12820012,
3.13800476
],
[
6.99083528,
1.27757441,
2.44088548
],
[
5.73572842,
8.25554013,
3.70845605
],
[
1.15877934,
1.88478409,
3.40997844
],
[
3.45931282,
4.13625696,
7.72330284
],
[
6.97166527,
5.27664465,
7.99634264
],
[
7.51058273,
2.6445379,
0.32833372
],
[
6.07129794,
5.199953,
5.31969962
],
[
4.35736198,
1.70820091,
8.52108858
],
[
4.22539102,
6.1907186,
3.06933739
],
[
4.72816256,
7.95445772,
0.97118463
],
[
6.90490117,
8.74656024,
8.33477955
],
[
1.17226217,
4.97060502,
4.37405901
],
[
5.76657039,
1.25295386,
6.0897188
],
[
3.75570351,
4.42271113,
4.67541853
],
[
8.64054506,
1.59186667,
5.80874105
],
[
2.60955561,
8.65967846,
2.63578075
],
[
5.24118065,
2.17483367,
3.87807596
],
[
0.86865002,
4.33993754,
7.53794853
],
[
3.57001154,
8.04262633,
7.73594615
],
[
6.50173885,
6.05317794,
2.9336846
],
[
5.67496081,
7.15500051,
6.8526179
],
[
2.23407166,
2.97072239,
5.40356705
],
[
0.95247539,
8.03354992,
5.83183436
]
] |
[
true,
true,
true
] |
Pd28Ti4
|
Pd7Ti
|
A7B
|
[
"Pd",
"Ti"
] |
[
0.875,
0.125
] |
[
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,
22,
22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_570"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4120039803731054280892519
|
4120039803731054280892519081436739965296705288414987248880434337965352510263314808847697041373116846001532327181670186515823350514271228135034406253198397
| 2025-04-16T21:56:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -122.66626
|
[
[
-1.58666715,
-0.2126869,
0.32809875
],
[
1.06382984,
-0.05519369,
1.48812018
],
[
-0.2013074,
0.40877163,
0.8464817
],
[
-0.79702663,
-2.25007082,
-2.31730554
],
[
1.27515821,
0.98523242,
-0.1471746
],
[
-0.88542363,
1.14235549,
-0.34456831
],
[
-1.10644038,
-2.05874014,
0.13413007
],
[
0.09365209,
-2.38028412,
-0.17309084
],
[
-0.99455686,
-0.84912238,
0.92019964
],
[
1.41796244,
0.35789247,
1.50750012
],
[
-0.28801901,
-0.13264152,
-0.66986579
],
[
0.67123534,
0.78944954,
0.24570852
],
[
0.45377233,
-0.21205038,
0.05730958
],
[
-0.16543817,
-0.54672461,
0.07105196
],
[
0.56103198,
0.49303414,
0.16403006
],
[
0.67687539,
2.59736372,
-1.76272949
],
[
0.62556536,
-0.06356917,
-2.08109122
],
[
4.96407892,
1.93524434,
5.00209815
],
[
-1.1794735,
0.21483381,
-0.21600413
],
[
-5.39405409,
-1.1825923,
-5.65399857
],
[
-0.25617966,
1.24715801,
0.28330965
],
[
0.0530058,
-2.30423337,
2.55228448
],
[
0.61496997,
-0.03776973,
1.82234062
],
[
0.25542827,
2.00557583,
-3.77485867
],
[
-0.89068483,
0.21062143,
0.44119183
],
[
0.65759688,
-1.09204139,
0.99959794
],
[
1.03249705,
0.5038437,
-1.0474624
],
[
-0.29138859,
-0.20106988,
0.71796391
],
[
-0.08964466,
0.21215714,
-0.13768309
],
[
0.42693956,
-0.16206675,
0.78033001
],
[
-0.32566893,
0.0813597,
-0.47159799
],
[
-0.39162591,
0.55596376,
0.43568349
]
] |
[] | null | null | null | null | null | null | 7.903293
| 1.976557
| null |
CO_1138661930893970171723363
|
11386619308939701717233632828200872084745647083152708549675587396517318987887151680343764565324059357919374058856659938963173150003199344312784023164090594
|
11247418219733592119216027393286125457587554050754180186164141754498324173853572537560643342214436958354277733839253954455643090465104259054334815026466057
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.8104763,
2.64617734,
5.89545097
],
[
2.04144574,
2.23336238,
0.3465616
],
[
3.10082018,
4.97026948,
1.63985853
],
[
3.30691574,
1.56946601,
6.0111143
],
[
4.34901315,
5.59719283,
7.96420134
],
[
3.11503333,
4.02896842,
6.48362898
],
[
0.11031478,
1.14830153,
7.94917702
],
[
1.19105404,
0.0548284,
3.35103085
],
[
5.92463194,
2.6145079,
1.76046614
],
[
4.58112028,
1.40168899,
8.06153559
],
[
6.43715204,
3.52057517,
6.43135434
],
[
5.2743313,
7.66435701,
0.27847398
],
[
0.77732477,
5.17151888,
4.41924287
],
[
6.732594,
8.73424323,
6.41831846
],
[
6.00240564,
8.51503365,
2.88241967
],
[
1.25762252,
2.45997083,
3.46662862
],
[
1.36464486,
0.10475881,
1.53959353
],
[
3.88557013,
7.70011475,
3.93546886
],
[
6.69661951,
6.77208488,
7.61239327
],
[
3.18417651,
7.48528757,
3.11743291
],
[
2.12261051,
7.25626695,
0.52616758
],
[
2.2809937,
5.81706145,
7.52272743
],
[
1.1651193,
0.5059567,
5.25569114
],
[
2.05690778,
5.24999306,
0.04058604
],
[
7.8086653,
1.2490471,
4.08165146
],
[
4.03953484,
6.10525212,
5.16048086
],
[
7.29294482,
3.05125322,
8.75246891
],
[
3.89068495,
3.01270675,
3.17655932
],
[
1.33931917,
7.41149543,
6.53685701
],
[
6.91959532,
4.09458289,
3.5272637
],
[
6.66876258,
6.10765628,
2.05797478
],
[
7.47159486,
6.5460201,
4.59721988
]
] |
[
true,
true,
true
] |
Ag8Cr8N8Zn8
|
AgCrNZn
|
ABCD
|
[
"Ag",
"Cr",
"N",
"Zn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
47,
47,
47,
47,
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7,
30,
30,
30,
30,
30,
30,
30,
30
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_227"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4125239565366940577589034
|
4125239565366940577589034989460155284132972215753594899309990022468949987455941974410954294054458555791048380156938298993930152825522282084135615581893514
| 2025-04-16T16:09:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -146.746886
|
[
[
-0.28920575,
0.43078066,
-0.00349852
],
[
-0.7419588,
0.56168976,
-1.11902356
],
[
-0.56744733,
-0.34986365,
0.04396013
],
[
1.28016263,
0.19138356,
0.94243724
],
[
-0.54123303,
5.23812369,
4.49350563
],
[
-0.56372556,
-0.79105909,
-0.65376428
],
[
0.31010104,
0.99588636,
-1.31906752
],
[
0.23655377,
-1.06582685,
0.23861115
],
[
0.02633619,
0.13836138,
-0.48700138
],
[
-0.25224211,
-0.21810246,
-0.04150216
],
[
0.44109064,
-1.36484603,
-0.11337368
],
[
0.43530664,
-0.09733963,
-0.76927131
],
[
0.65997184,
-3.78427673,
-4.42842547
],
[
0.69609817,
0.55312519,
0.78062468
],
[
-0.0358289,
-0.05382183,
-0.63087255
],
[
-0.21073664,
0.49385319,
-0.79621847
],
[
-0.54705761,
-0.53163994,
-0.70384246
],
[
0.94057356,
0.12300632,
0.27266275
],
[
2.0209545,
0.78458943,
2.44821155
],
[
-0.00044052,
0.49753546,
-1.59536763
],
[
-0.3535663,
0.2747621,
0.02732885
],
[
-0.6245251,
-0.88912863,
2.74260249
],
[
-0.08380829,
0.16403077,
0.08249828
],
[
0.8586273,
-0.24046344,
1.2876337
],
[
-0.73019967,
0.78908962,
0.12791794
],
[
-0.20429479,
-0.09164088,
0.83567936
],
[
-1.72484367,
-0.49637555,
-0.65700384
],
[
-0.49777711,
-0.42130846,
-0.71984756
],
[
0.44493128,
0.00972979,
0.71292996
],
[
-0.41626423,
-0.80451925,
-1.97491452
],
[
0.54352567,
0.18277616,
0.87659802
],
[
-0.50907784,
-0.22851101,
0.09979316
]
] |
[] | null | null | null | null | null | null | 6.922605
| 1.516816
| null |
CO_1208423337306768946706702
|
12084233373067689467067025039603737841559018035653399026953375551513503663647028796004147712752168994311826503155847193400859648035292460099935278620221226
|
10442961955410745824841955086714324727559535560070816218799204890121326260434001465794919498722660468182077520120542579097395714074210282200016006345292488
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
7.08538574,
7.83862939,
6.01749597
],
[
3.60392648,
0.76888988,
7.50640915
],
[
5.03800713,
4.59322591,
2.38006718
],
[
8.07678995,
5.37717268,
8.54788792
],
[
4.17595165,
7.65539412,
5.44620419
],
[
6.20785475,
0.64820237,
7.72043659
],
[
8.6297435,
0.34027602,
1.77304882
],
[
2.81196238,
3.10009718,
5.21575173
],
[
7.82582566,
6.24904104,
0.26745594
],
[
1.41467348,
8.20250156,
6.78397368
],
[
1.00899999,
3.17654119,
3.8889708
],
[
4.80310961,
7.28429592,
7.9427267
],
[
4.56771251,
6.5952033,
4.20167757
],
[
5.13788898,
1.30661766,
9.12282606
],
[
8.17748809,
5.95654206,
4.51501142
],
[
0.85394197,
5.10977254,
10.53187995
],
[
1.42626299,
5.85244308,
0.99251416
],
[
6.48655559,
2.434564,
6.95087659
],
[
2.79521634,
0.9447878,
4.36434962
],
[
6.67129954,
8.68775433,
0.67098187
],
[
1.86905638,
1.24756218,
2.10304354
],
[
7.06335766,
8.09691397,
2.73959118
],
[
0.0452606,
2.38929434,
6.30671958
],
[
6.21277105,
1.65226283,
4.45334014
],
[
8.35586224,
4.83788677,
2.8456523
],
[
8.57335574,
2.6603969,
0.5031532
],
[
0.27950094,
0.44014555,
4.41622509
],
[
5.78868127,
5.22156378,
6.65432645
],
[
5.03179741,
7.77025295,
16.30408014
],
[
4.63253921,
0.98470381,
2.5351253
],
[
1.73655794,
6.88924315,
2.94571605
],
[
3.21266334,
6.48782174,
10.55248058
]
] |
[
true,
true,
true
] |
Ag2Au2Ba2Co2Cr2F6K2Mo2P2Pb2Pd2Pt2Ru2Ti2
|
AgAuBaCoCrF3KMoPPbPdPtRuTi
|
A3BCDEFGHIJKLMN
|
[
"Ag",
"Au",
"Ba",
"Co",
"Cr",
"F",
"K",
"Mo",
"P",
"Pb",
"Pd",
"Pt",
"Ru",
"Ti"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.1875,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
46,
46,
56,
56,
22,
22,
15,
15,
82,
82,
78,
78,
9,
9,
9,
9,
9,
9,
44,
44,
27,
27,
42,
42,
24,
24,
47,
47,
79,
79,
19,
19
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2149"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4146772229017592078730290
|
4146772229017592078730290581530109521442101181108617086812596009551313667272320742428832937156041377776213872005425217659776076538891666775728397519112570
| 2025-04-17T18:26:41
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -138.390815
|
[
[
-0.16376914,
-0.61252397,
-0.38750624
],
[
0.95091467,
-0.65866591,
3.76370412
],
[
0.08929053,
-0.13882401,
0.05430962
],
[
0.17453058,
2.44043333,
1.34386253
],
[
-4.87941502,
-3.42674504,
-0.00154986
],
[
3.13572969,
1.33045049,
-1.43677736
],
[
0.12138581,
-0.36060641,
0.02557345
],
[
-1.28801373,
0.60865958,
1.21477831
],
[
1.62671465,
0.15431563,
0.98702543
],
[
-0.9415853,
-0.82491869,
-0.30193961
],
[
-1.48522819,
-4.19540189,
0.13579582
],
[
-1.44020606,
0.25835278,
1.49936404
],
[
-0.8411397,
-0.40059485,
-0.13611327
],
[
6.80313139,
3.40142778,
5.68481458
],
[
-0.17199816,
1.33120415,
-0.28204553
],
[
-0.86079672,
-0.26751319,
-1.57964588
],
[
0.13791023,
-1.73901703,
0.04528937
],
[
-4.16901787,
-3.43540728,
-1.72184962
],
[
-0.1656324,
0.8387188,
-0.34330142
],
[
4.1244322,
2.02684774,
-0.271534
],
[
0.27294985,
-0.35124566,
0.11482809
],
[
2.72342733,
0.4802378,
-2.07172028
],
[
-2.50397384,
0.39379911,
-4.1080727
],
[
3.71737887,
2.0177714,
1.15116716
],
[
2.14731427,
1.48217254,
-0.99886158
],
[
-8.05982538,
-2.56201277,
-6.70309957
],
[
0.95587905,
1.04116506,
0.85293408
],
[
0.31988049,
0.68657644,
1.19668732
],
[
2.47593391,
0.90306225,
0.09051322
],
[
0.67457809,
0.58836633,
1.07024975
],
[
-0.63333874,
-0.21948075,
-0.56202317
],
[
-2.84744135,
-0.79060377,
1.67514322
]
] |
[] | null | null | null | null | null | null | 10.791489
| 2.936007
| null |
CO_1202398520951779951120983
|
12023985209517799511209831431588038445439176036600885999781903759476041073650501553679201977548108874354753441148099454099458011253274278243720984332332838
|
3826233067529228674369054167741838699503891269802812758639401261145033166318778787429949193382997695666039999357668988114479264337670291649814836170140750
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
3.33033457,
3.74763541,
7.89603109
],
[
3.69653935,
3.91502461,
4.7952938
],
[
1.21103699,
4.37844299,
5.72389048
],
[
5.49417871,
5.41112106,
3.1895204
],
[
2.60545718,
6.71763206,
0.39089389
],
[
3.2576764,
1.19894306,
0.59433026
],
[
4.36998118,
6.71741453,
5.18462586
],
[
1.35455206,
1.66922122,
6.71846551
],
[
3.81059149,
1.40938098,
5.76791618
],
[
6.81911472,
2.61543533,
5.51555303
],
[
1.13083722,
0.69488135,
1.019172
],
[
1.89733324,
6.35761465,
6.08095734
],
[
0.40407136,
5.9511357,
0.4992101
],
[
1.09314911,
3.29442256,
1.95245301
],
[
5.9283495,
0.12070124,
5.74667905
],
[
2.6238095,
8.67451816,
4.65948287
],
[
6.52411725,
2.46253207,
2.56168493
],
[
5.81724097,
7.65488143,
8.24374241
],
[
7.8342235,
4.78339004,
8.1544005
],
[
7.55210113,
8.65969122,
8.02475098
],
[
7.76857066,
8.13568342,
3.35470758
],
[
0.72743915,
7.07001504,
3.12539638
],
[
3.12621593,
4.67934377,
2.53036599
],
[
4.00456584,
7.9669385,
1.21683874
],
[
0.1142812,
6.35038747,
6.68907994
],
[
8.67506851,
2.79916428,
1.11891419
],
[
8.23089907,
2.78332982,
6.99455786
],
[
5.97333818,
6.11661283,
7.49691941
],
[
7.4873414,
4.56593808,
2.45793354
],
[
6.96309161,
7.10414522,
1.49156471
],
[
3.14578739,
7.72582923,
7.14440126
],
[
7.82870554,
6.66859274,
4.46026654
]
] |
[
true,
true,
true
] |
C3HAlAu2CaCl2Cr2Cu2FLiMgMnMoO2P2PbPdPt2ScSiSnVZn
|
AlAu2C3CaCl2Cr2Cu2FHLiMgMnMoO2P2PbPdPt2ScSiSnVZn
|
A3B2C2D2E2F2G2H2IJKLMNOPQRSTUVW
|
[
"Al",
"Au",
"C",
"Ca",
"Cl",
"Cr",
"Cu",
"F",
"H",
"Li",
"Mg",
"Mn",
"Mo",
"O",
"P",
"Pb",
"Pd",
"Pt",
"Sc",
"Si",
"Sn",
"V",
"Zn"
] |
[
0.03125,
0.0625,
0.09375,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125
] |
[
79,
79,
3,
78,
78,
29,
29,
24,
24,
20,
50,
6,
6,
6,
9,
17,
17,
14,
23,
46,
1,
12,
82,
15,
15,
42,
8,
8,
21,
25,
13,
30
] | 32
| 23
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1841"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4158172176442831432225715
|
4158172176442831432225715660257550668003292979239764683282515092596630788905424752054249290879784467525847017796885012672316635009005020286503446157414651
| 2025-04-16T18:08:39
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -92.421553
|
[
[
-0.85375734,
2.07088973,
0.44780786
],
[
0.83483831,
0.8817593,
1.43252843
],
[
-3.7203249,
1.99067132,
4.66114516
],
[
-0.57177004,
0.99844975,
1.82206199
],
[
3.74023518,
-2.56647789,
8.39570494
],
[
0.53236878,
0.09049609,
-1.58897121
],
[
-0.35661842,
-0.02292643,
-0.17593964
],
[
0.56467859,
-0.64530032,
1.28740444
],
[
0.91401589,
-2.29493001,
-0.39868902
],
[
-0.44101574,
0.35648732,
0.83795621
],
[
-3.88128264,
-7.24824459,
-6.29763733
],
[
-0.47710612,
0.21697491,
-1.34113005
],
[
0.03374588,
0.49886743,
-0.05777297
],
[
-0.48451619,
-1.51766489,
0.74630024
],
[
-2.98486474,
-0.01883811,
-1.30494414
],
[
0.32519549,
-0.38977139,
0.35380106
],
[
1.09791221,
0.12286353,
1.59965944
],
[
-0.73707621,
8.87498773,
-1.71164539
],
[
1.08743366,
-0.55716677,
-2.65249157
],
[
-0.38685519,
-1.65295614,
-1.26801334
],
[
-1.58667355,
0.41116614,
-1.70236271
],
[
4.06012026,
3.99323517,
0.27400213
],
[
2.12398745,
2.11886518,
0.51031969
],
[
1.32434185,
-0.63893214,
-0.51183444
],
[
-1.04782178,
0.02706652,
1.27403878
],
[
-0.16911572,
0.23492218,
-1.30909649
],
[
0.86630418,
-1.68443886,
-0.42425999
],
[
-4.55405847,
-3.12751561,
0.40216221
],
[
3.61976329,
0.64917299,
0.9285781
],
[
1.34595709,
-3.21645172,
-4.29491981
],
[
-0.43952712,
0.24017642,
-0.48044016
],
[
0.22148606,
1.80456316,
0.54667756
]
] |
[] | null | null | null | null | null | null | 10.35672
| 3.072663
| null |
CO_6539210825549879621265111
|
6539210825549879621265111795583813262355980736734022937181517031747117917162290835397861543551284209360507930728325044181002090213491898796410321482916469
|
10195647570917234646360006280631375871913667894449760895531485890105840108787435752401220887865696590417374443519073354312711052948057707922825313144873708
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.2663361,
1.11419686,
2.22227694
],
[
8.26989698,
0.5609509,
3.89820974
],
[
0.18176954,
5.78225507,
2.68766661
],
[
0.91960378,
0.30799041,
7.15618834
],
[
3.61035268,
3.48673257,
8.20922362
],
[
1.51799859,
8.78941395,
5.08345244
],
[
6.12952842,
1.57355396,
3.665959
],
[
2.2258493,
3.53984937,
2.99476065
],
[
4.73225931,
8.02418206,
1.58585574
],
[
0.07772028,
2.54997776,
2.32136766
],
[
2.92435651,
2.34298214,
7.15883458
],
[
8.07718067,
7.93246925,
2.22612174
],
[
8.06427266,
6.32926923,
7.86715081
],
[
5.03897812,
4.91179814,
6.0811879
],
[
2.66949355,
5.82562605,
3.57604641
],
[
7.22722686,
3.07196974,
5.72948702
],
[
6.8251165,
6.88368199,
3.52686154
],
[
3.66041641,
5.20625556,
7.7615457
],
[
7.84751537,
1.42466966,
7.65772999
],
[
0.45522884,
4.9466795,
5.120038
],
[
0.69827076,
8.1057621,
0.65501559
],
[
3.19220528,
8.22480657,
6.87013316
],
[
6.3438122,
6.46378137,
6.47414434
],
[
2.03824456,
1.92297354,
1.49859239
],
[
7.26788348,
1.38231245,
1.45710541
],
[
6.44381549,
6.38413142,
0.88074351
],
[
5.19296633,
3.59161757,
4.29032164
],
[
1.26881744,
7.04479248,
6.62482691
],
[
2.75790055,
7.02172284,
1.56580283
],
[
1.30615118,
4.86633629,
1.48995352
],
[
6.41340146,
3.74322353,
7.97678746
],
[
4.35543073,
6.2440356,
4.4866089
]
] |
[
true,
true,
true
] |
Cl16Co16
|
ClCo
|
AB
|
[
"Cl",
"Co"
] |
[
0.5,
0.5
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1975"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4154902391906309960374743
|
4154902391906309960374743464127375709604858646521694243193051463618753758876378100583549863498741977337312088718322034540936698631332864860544090656627370
| 2025-04-16T20:33:21
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -94.489515
|
[
[
0.54606358,
-0.33434062,
-0.70948824
],
[
-0.81214999,
2.9382479,
3.03175105
],
[
0.61733755,
-9.28463629,
3.80990494
],
[
0.31798032,
-4.7850414,
0.39873133
],
[
0.4953673,
1.97306859,
-0.62646468
],
[
0.13914328,
-2.51526189,
-0.04025924
],
[
-0.90190714,
-1.5699476,
-1.35838085
],
[
1.62944614,
-2.11135272,
0.6819464
],
[
2.2036312,
-5.42910001,
0.10438823
],
[
-3.41511091,
0.74530682,
1.79718919
],
[
-0.00057837,
-1.35004318,
6.00714417
],
[
3.54109854,
-0.66028147,
-0.13898843
],
[
-3.84510374,
-0.3889513,
-1.31806188
],
[
-1.75825511,
0.70155779,
-0.13129973
],
[
-0.0812877,
0.48546786,
0.09041656
],
[
-2.42565513,
4.43382976,
-1.59694018
],
[
-1.77723614,
9.67644293,
-3.01300156
],
[
1.30122837,
1.09480907,
1.53969324
],
[
0.9339946,
-0.23451429,
0.10379288
],
[
2.57550946,
0.21776687,
0.77109005
],
[
3.81862529,
6.714561,
2.40545182
],
[
1.29746363,
0.47581286,
-1.62418988
],
[
-0.5547371,
0.17380264,
1.73258885
],
[
0.47711852,
0.6628224,
1.24932086
],
[
-0.28111083,
-0.4980175,
-3.59011162
],
[
-3.93329917,
1.05029325,
1.87346376
],
[
4.0159501,
-2.298958,
-3.07442263
],
[
1.38374386,
2.06637981,
-5.23501766
],
[
-3.77638562,
-0.6477863,
-0.16822368
],
[
-2.27361748,
0.36896049,
-1.17717375
],
[
0.23653505,
-0.08404312,
-2.25058829
],
[
0.30619766,
-1.58685434,
0.45573895
]
] |
[] | null | null | null | null | null | null | 10.289329
| 3.773327
| null |
CO_5552577426552525770385631
|
5552577426552525770385631348745034058126549773350949611341251184128111063526923837450751909007142542863020291800876415074549430036672267711902223389525919
|
11089186789213640985834112209824026829305942554659897478941229527460162790429968286818135096899751957474396815724683463124009009807915872755584428106007871
|
[
[
8,
0,
0
],
[
0,
8,
0
],
[
0,
0,
8
]
] |
[
[
7.80352896,
7.64532984,
7.1044396
],
[
6.7799348,
1.34338552,
6.35850648
],
[
0.9517808,
6.19384696,
5.47747712
],
[
7.7994924,
4.439278,
4.23832016
],
[
1.83776776,
6.47141256,
0.77659664
],
[
7.5414932,
5.0052852,
1.55725104
],
[
3.43595728,
2.70408744,
2.187666
],
[
1.823036,
0.78515776,
2.75313224
],
[
1.26808872,
4.17548224,
7.74911352
],
[
6.36420096,
6.3501932,
4.515604
],
[
3.09727128,
6.06223368,
6.5361796
],
[
3.73090664,
0.995564,
6.0018984
],
[
6.25685136,
1.23879088,
1.30016288
],
[
4.44513928,
7.61955048,
2.10941712
],
[
6.58557208,
2.10710536,
3.55193696
],
[
1.89199816,
1.82745688,
5.81209024
],
[
0.84458736,
7.65075168,
5.03698488
],
[
0.97121032,
0.87444808,
7.89961008
],
[
5.01091008,
3.2088664,
3.89833024
],
[
6.84951496,
7.2843908,
2.13037336
],
[
7.94452568,
2.01292472,
1.88503384
],
[
7.60104504,
5.7113012,
6.95557296
],
[
2.4321872,
3.92142096,
3.97733752
],
[
1.27897776,
5.84154192,
2.98097848
],
[
6.52944048,
0.98523712,
4.68087784
],
[
3.45982776,
5.42041368,
2.38382472
],
[
5.0904828,
4.44014496,
1.44172584
],
[
3.41847056,
6.87474392,
4.38750704
],
[
5.61438624,
6.92154024,
7.67126912
],
[
4.98269256,
1.88093592,
7.71056704
],
[
6.2113152,
3.95063248,
7.163698
],
[
4.1474064,
4.0565456,
5.76651712
]
] |
[
true,
true,
true
] |
HAu4Cl2CrCu2F3In4LiMg2NaPPtScSn3TiV2Zn2
|
Au4Cl2CrCu2F3HIn4LiMg2NaPPtScSn3TiV2Zn2
|
A4B4C3D3E2F2G2H2I2JKLMNOPQ
|
[
"Au",
"Cl",
"Cr",
"Cu",
"F",
"H",
"In",
"Li",
"Mg",
"Na",
"P",
"Pt",
"Sc",
"Sn",
"Ti",
"V",
"Zn"
] |
[
0.125,
0.0625,
0.03125,
0.0625,
0.09375,
0.03125,
0.125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.03125,
0.0625,
0.0625
] |
[
9,
9,
9,
79,
79,
79,
79,
49,
49,
49,
49,
17,
17,
78,
1,
12,
12,
24,
3,
21,
23,
23,
29,
29,
30,
30,
50,
50,
50,
11,
22,
15
] | 32
| 17
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1301"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4162527588731333033914534
|
4162527588731333033914534455053167262037039840174012056411890056406593054490208068147261765689686004334729017728823652064576487540607083918508614386208253
| 2025-04-16T18:34:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -110.749493
|
[
[
-0.18876225,
-2.79945798,
-2.74878741
],
[
0.03090511,
-0.30207175,
0.00977866
],
[
-1.49567589,
1.0216459,
2.52938199
],
[
-0.29180538,
0.21753858,
1.39258315
],
[
3.141226,
2.28811793,
-2.56873822
],
[
0.6547161,
-0.11327301,
-0.57368319
],
[
-0.05240466,
-0.15144631,
-0.04186072
],
[
-3.5864519,
6.55608578,
-1.37482054
],
[
4.04045073,
3.53041405,
-1.91063104
],
[
1.08138294,
-0.30203341,
1.13208741
],
[
-3.94258966,
-3.06587903,
3.00406193
],
[
0.20436234,
1.40100434,
1.33030401
],
[
0.74907071,
-1.02932069,
-0.53388595
],
[
4.27467157,
2.74172077,
-0.82293341
],
[
-2.31723146,
2.26986113,
-1.90394297
],
[
-2.31991828,
5.95603156,
2.04797592
],
[
3.61922263,
-6.55232891,
1.35957638
],
[
4.03008771,
-5.68398941,
-0.72350347
],
[
0.11522233,
-0.93902489,
-3.25409753
],
[
1.5558164,
-2.54708045,
1.43177192
],
[
0.26004135,
-0.56199714,
-0.74139079
],
[
-0.54500883,
-0.02914591,
0.70827039
],
[
2.35438397,
-5.51008984,
-1.10553226
],
[
-3.23250145,
4.25369876,
-0.21770565
],
[
-0.26051825,
0.60553282,
-1.11208565
],
[
2.1723481,
-3.9916501,
-4.53141243
],
[
-0.70047002,
-0.6485443,
-0.17530059
],
[
-5.73473007,
-2.34383877,
6.72477809
],
[
-2.36876796,
-1.11448661,
-0.97155821
],
[
0.67143404,
1.02648638,
0.151614
],
[
0.4522897,
0.11924497,
-0.43846595
],
[
-2.37079568,
5.69827553,
3.92815214
]
] |
[] | null | null | null | null | null | null | 9.143487
| 3.70512
| null |
CO_7549649936865707289741263
|
7549649936865707289741263901618069531235578941671827942040091741787242021155850840000628357425569101685851281793685126157200579852263603978733627133278228
|
10968704072010552753436558936279380816250116066666836046044016668421699114319244340640432624303301771541366442224676967798970164271182994390586811672514858
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
6.88947442,
7.22983976,
1.01248937
],
[
3.60696961,
3.61355157,
3.93601419
],
[
1.56692474,
0.9004204,
1.29970579
],
[
2.48516567,
8.4177955,
7.19446719
],
[
5.04130009,
6.1681825,
2.90458476
],
[
4.43048496,
0.42819744,
1.34704548
],
[
8.28604251,
4.02085288,
4.36415197
],
[
0.78297639,
5.45688211,
6.81619972
],
[
5.88020875,
3.38141566,
6.80662444
],
[
1.41884046,
1.88149553,
7.64069073
],
[
5.06418,
2.94391478,
7.49951004
],
[
7.93171826,
0.64829054,
0.19014688
],
[
8.16720696,
8.77352837,
1.18108566
],
[
7.16446456,
5.80245697,
1.37074529
],
[
4.5056865,
3.15078509,
4.78660934
],
[
5.484402,
5.34531184,
5.00293182
],
[
8.76469035,
6.93553599,
6.51027353
],
[
1.29575618,
1.73143062,
2.93151302
],
[
2.17917357,
0.2587735,
8.22186702
],
[
3.06471317,
5.0579166,
3.65737038
],
[
5.9689916,
5.02934634,
7.62829346
],
[
5.59862556,
0.28164497,
8.34987666
],
[
4.81270442,
6.91024303,
5.45957333
],
[
2.14779277,
0.57777377,
3.28812722
],
[
8.25639426,
2.1041783,
1.13103417
],
[
2.54533242,
3.22912489,
1.09792487
],
[
7.39586522,
1.51831592,
4.29753174
],
[
6.18338503,
6.71460416,
2.41185894
],
[
0.0246525,
6.11940199,
2.07337108
],
[
5.98252142,
8.62697079,
4.02387832
],
[
3.75178989,
6.52132219,
7.42319882
],
[
2.9215655,
2.22049599,
0.14130486
]
] |
[
true,
true,
true
] |
O32
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_186"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4156731145405449981040837
|
4156731145405449981040837005164479571715039735332475648348089575476566682107186496243083490453858018397497329207669503916582484689760227693683188742082946
| 2025-04-16T22:04:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -80.733281
|
[
[
-0.39985259,
-0.53673291,
-2.04910784
],
[
-1.45055781,
0.17633387,
-0.43572378
],
[
-0.20505478,
0.03838932,
0.15512984
],
[
-0.45322374,
0.02984224,
-0.66980721
],
[
-1.57811933,
-0.01245249,
-1.47290164
],
[
2.48630258,
-2.1771773,
-1.63239373
],
[
0.99511362,
-0.70748408,
-2.24147254
],
[
-1.49943303,
0.46295471,
0.59308299
],
[
0.29559315,
0.16717419,
0.0016054
],
[
-1.19720307,
-0.0186065,
-1.42109697
],
[
-0.27081601,
1.25282668,
2.88907272
],
[
1.49455764,
-0.73847356,
-1.48567348
],
[
-1.72973662,
-1.76993646,
-1.43978027
],
[
-0.61111872,
-4.28605464,
2.27829746
],
[
-0.44753459,
-3.86344459,
2.19205587
],
[
1.28091867,
0.99015736,
0.80321273
],
[
1.80100977,
1.13493183,
1.22655825
],
[
0.15787575,
0.2943533,
0.81971912
],
[
1.89896807,
-1.60303422,
2.20230468
],
[
0.25674764,
1.1856204,
1.84773661
],
[
0.30150126,
0.74455854,
0.2240865
],
[
0.09183605,
-0.20921407,
0.02913665
],
[
0.02443417,
2.24407609,
-3.10819992
],
[
-0.38557578,
0.38086599,
0.46876482
],
[
3.98769863,
-1.5254795,
1.6143093
],
[
0.8386025,
1.68034154,
-0.53254397
],
[
-2.70229672,
2.34401011,
0.70557782
],
[
-0.0083781,
1.53365426,
-0.11798198
],
[
1.01714276,
3.98458315,
-1.65379726
],
[
0.12737827,
-0.50944785,
-0.07020041
],
[
-3.7372804,
-1.00168017,
0.4917737
],
[
-0.37949923,
0.31454478,
-0.21174348
]
] |
[] | null | null | null | null | null | null | 4.892277
| 2.250958
| null |
CO_1238071328724617035732097
|
12380713287246170357320979166220323327622692336019348586072770137081575638691576693938229374942217411606099655380645921968692438851358490129305998446848639
|
3436033645137774292609585793955532174084266434404425543585583945719387473832261910726507117196993868273451759289362492686301749974233292422708950375631949
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.1024661,
2.83090069,
1.88874171
],
[
3.46264046,
5.79775988,
0.85856866
],
[
7.31920834,
7.91423926,
3.52627986
],
[
1.34904898,
0.48597023,
0.09614009
],
[
2.02149886,
6.04787339,
4.32814457
],
[
6.49342452,
3.8726468,
3.45869594
],
[
1.91440093,
3.15956186,
8.71558063
],
[
1.82429139,
0.21392281,
4.97486783
],
[
8.36459061,
1.72326986,
2.20520476
],
[
4.58953053,
1.95134676,
4.30160922
],
[
1.12838035,
4.2341669,
1.88704771
],
[
3.89109732,
7.91863028,
4.1495733
],
[
8.7236754,
6.67717556,
1.4408108
],
[
8.16204814,
7.13172574,
7.05275833
],
[
7.15925135,
0.04093285,
0.45178285
],
[
8.17901445,
5.04099218,
4.87413766
],
[
1.46525236,
8.20835382,
2.45903249
],
[
3.12805196,
1.42410154,
6.90394443
],
[
5.38878085,
0.35203529,
5.90998302
],
[
2.9455367,
5.8736693,
6.66389504
],
[
7.62946633,
4.02530181,
0.50782468
],
[
1.53596441,
3.20228533,
4.57851205
],
[
7.17230087,
1.94479428,
7.95767315
],
[
4.13806958,
0.06400874,
0.91617742
],
[
5.8293855,
3.70483467,
5.9605363
],
[
5.82275566,
5.56531941,
1.73077784
],
[
4.19844506,
4.56118837,
3.72729843
],
[
5.75959454,
6.22250015,
5.68494098
],
[
8.39247807,
0.1211877,
6.06619596
],
[
4.90679191,
7.54050132,
7.90432773
],
[
3.71795565,
3.7651885,
6.17531948
],
[
7.68460273,
1.58361482,
4.64361726
]
] |
[
true,
true,
true
] |
Ag28P4
|
Ag7P
|
A7B
|
[
"Ag",
"P"
] |
[
0.875,
0.125
] |
[
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,
15,
15,
15,
15
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1714"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4156973869064698204802995
|
4156973869064698204802995074228908929385846274835185501589312092007403870851260200651251142353535374007377405119695405694825530025538822740159557878551410
| 2025-04-16T17:24:18
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -22.771752
|
[
[
-0.17175364,
1.1487812,
0.65201843
],
[
0.34432706,
1.17742055,
0.36233806
],
[
-0.1192656,
-1.08301146,
0.45639566
],
[
0.18507372,
0.23950895,
0.25511862
],
[
0.92569764,
-1.15915213,
-0.62989068
],
[
-0.7108822,
-0.16519297,
0.0114334
],
[
0.49468777,
0.06789711,
-0.55224755
],
[
-0.94788474,
-0.22625125,
-0.55516594
]
] |
[] | null | null | null | null | null | null | 1.611618
| 1.049489
| null |
CO_6207935050417202441716004
|
6207935050417202441716004229280100265955123680988694114603035930461436935505894080370721464120280483932266250431797110886483447775958236323274062047068772
|
3700021470914051948087254267442172847604229389064727185091868176636976564723923592088838953673952646551187137821764751498013380743954023850707410369141329
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.26827285,
1.82257786,
5.55115352
],
[
6.3206088,
7.88286233,
2.41546668
],
[
6.73128738,
1.63955361,
0.99381674
],
[
3.9802327,
5.65701726,
3.74004347
],
[
8.33784908,
4.43734975,
6.74710467
],
[
7.18845653,
8.49909227,
4.88175239
],
[
0.39667751,
0.11881302,
3.73274827
],
[
2.77661516,
5.14273399,
7.13791417
]
] |
[
true,
true,
true
] |
ClCrCuNiPdPtRuV
|
ClCrCuNiPdPtRuV
|
ABCDEFGH
|
[
"Cl",
"Cr",
"Cu",
"Ni",
"Pd",
"Pt",
"Ru",
"V"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
23,
28,
17,
24,
78,
44,
46,
29
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2042"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4160203339464065858574081
|
4160203339464065858574081342585772052318030951061632902724069365775286868807592122762743439829779668267902704952007891260048763633507982045210768851095375
| 2025-04-17T18:06:06
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -32.447268
|
[
[
-0.20563187,
-0.15655555,
-0.05085488
],
[
0.1285072,
-1.41759002,
-0.36367563
],
[
1.20024898,
-0.25950154,
-0.17384307
],
[
0.07135378,
-0.03896785,
1.03236265
],
[
-0.1968626,
0.38072703,
-0.74664809
],
[
0.03659311,
0.07781121,
-0.04249722
],
[
-0.29390885,
0.92192728,
1.35972768
],
[
-0.74029976,
0.49214945,
-1.01457144
]
] |
[] | null | null | null | null | null | null | 1.668889
| 0.997871
| null |
CO_1180010843044989244922489
|
11800108430449892449224898445154771741940654958288340520359866079739063190521465635019591125731687515183610381567649047266288472982871768306060366941655315
|
2459142167049777364026896176588591415478521955588578148242769632005534800267283834855287925980492325299381575000128097776196579795691262230725886389986134
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.96797365,
4.83201444,
6.82106718
],
[
3.20076777,
3.21589708,
3.96824956
],
[
4.89175949,
5.05971576,
2.69694295
],
[
3.46517327,
8.28526116,
1.75681581
],
[
3.55976315,
1.49404543,
3.4661763
],
[
8.17501159,
1.21411981,
5.09725682
],
[
3.90544361,
5.4016981,
0.51047102
],
[
3.03410738,
5.69724839,
2.08302028
]
] |
[
true,
true,
true
] |
CFe2MgNRuScSn
|
CFe2MgNRuScSn
|
A2BCDEFG
|
[
"C",
"Fe",
"Mg",
"N",
"Ru",
"Sc",
"Sn"
] |
[
0.125,
0.25,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
26,
26,
21,
50,
7,
12,
44,
6
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1431"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4160187314763149857643896
|
4160187314763149857643896110635915318820280267100695436554631838486715684451930702400183201285761223284917646726613301565735839689992877921917755775516837
| 2025-04-16T15:44:34
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -141.178442
|
[
[
1.00247934,
-2.81276894,
-1.81414381
],
[
1.65079379,
0.61849536,
0.70920565
],
[
-0.36196537,
0.47677381,
-0.08949986
],
[
-0.09142526,
-0.01421966,
0.35178367
],
[
0.11850818,
-0.06934279,
0.36545899
],
[
-0.71466427,
-0.08151284,
-0.62785092
],
[
0.35915939,
-0.23931246,
0.30731561
],
[
0.37427272,
-0.19230618,
-0.23538284
],
[
0.20543738,
0.1702261,
0.98793898
],
[
-1.49484873,
-0.45695792,
-1.82401562
],
[
-0.38550238,
0.49385251,
0.32963257
],
[
-1.05858491,
0.3787939,
0.52012337
],
[
-0.47901947,
-0.14423397,
-1.07082783
],
[
-0.28910099,
-0.60041693,
-0.52804388
],
[
0.83034331,
-1.50870578,
0.45800652
],
[
-1.29647213,
0.69095828,
0.71423785
],
[
0.15959128,
-0.27235385,
0.07198334
],
[
-0.29131869,
0.19268785,
-0.11350984
],
[
0.18613009,
-0.73686099,
0.67777578
],
[
-0.5388184,
0.49056432,
-0.11737944
],
[
0.26594678,
0.93068293,
-1.63218622
],
[
0.59566135,
0.49819175,
0.82500413
],
[
-0.13296844,
2.54854865,
-0.13291241
],
[
0.14476918,
-0.56791173,
-0.60763491
],
[
1.34836793,
0.5414834,
1.75267094
],
[
0.62104551,
1.9276097,
2.96430877
],
[
0.50671002,
-1.88626045,
-0.63515409
],
[
-1.41537916,
-1.26749963,
1.00662121
],
[
0.10519114,
0.03820383,
-0.37175982
],
[
0.2493157,
1.26326078,
-1.50533408
],
[
0.08123372,
-0.00503242,
-0.26077676
],
[
-0.25488859,
-0.40463661,
-0.47565507
]
] |
[] | null | null | null | null | null | null | 3.590056
| 1.306418
| null |
CO_1279729261593644534300370
|
12797292615936445343003705516190309053987309162492512105067006012499769492664610922223573844579964026244419382980003056026274734856341109997799955915750795
|
7234261028234706061779560680208039318357994330803866867752935288908998545260586251515808588183124954028094961895786390284173945752468225192332814824298635
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
0.28898619,
2.83520151,
2.46134117
],
[
8.35058083,
6.2924781,
8.08939102
],
[
5.2685248,
2.32390233,
16.76184312
],
[
2.41862526,
0.3257195,
14.93352238
],
[
4.75041811,
8.31847896,
4.53734987
],
[
6.13628277,
6.02373684,
6.9351341
],
[
2.85601906,
2.08846449,
2.00089877
],
[
5.38315598,
5.68780054,
2.28247307
],
[
4.00360418,
4.36169034,
16.57390293
],
[
6.19683865,
1.36702905,
3.61224776
],
[
1.82087074,
8.42335894,
8.06182045
],
[
0.58504635,
0.63638274,
0.87570155
],
[
8.09455909,
3.96198176,
0.85990661
],
[
8.49006646,
3.7489019,
7.42509363
],
[
7.95351128,
1.6050738,
4.04896818
],
[
5.80570918,
3.2133691,
5.83808808
],
[
2.46522918,
2.82630691,
5.61010437
],
[
8.16835166,
7.53919839,
5.18468544
],
[
3.66618534,
5.16113849,
8.24465259
],
[
6.62933225,
4.59007331,
3.3048847
],
[
1.90316394,
6.44996942,
6.45043485
],
[
6.51797335,
8.73727879,
1.2360839
],
[
7.15632227,
1.87250008,
9.34831832
],
[
6.71785532,
0.60541747,
7.3599636
],
[
7.28203106,
2.13146754,
5.6234068
],
[
0.59532783,
4.54925935,
3.96721213
],
[
7.21845766,
3.82496259,
8.83684366
],
[
1.10968933,
5.18880287,
7.6056068
],
[
4.3216881,
0.70975599,
8.36267995
],
[
0.66508904,
5.46687689,
1.8630223
],
[
3.03017616,
5.69652679,
4.4018693
],
[
3.75032847,
5.43689538,
0.90254806
]
] |
[
true,
true,
true
] |
CAgAlAuCaClCrF3Fe2In2LiMgMo2NNa2ORhSSc2SiTi4Zn
|
AgAlAuCCaClCrF3Fe2In2LiMgMo2NNa2ORhSSc2SiTi4Zn
|
A4B3C2D2E2F2G2HIJKLMNOPQRSTUV
|
[
"Ag",
"Al",
"Au",
"C",
"Ca",
"Cl",
"Cr",
"F",
"Fe",
"In",
"Li",
"Mg",
"Mo",
"N",
"Na",
"O",
"Rh",
"S",
"Sc",
"Si",
"Ti",
"Zn"
] |
[
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.0625,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.125,
0.03125
] |
[
45,
13,
11,
11,
42,
42,
12,
9,
9,
9,
79,
22,
22,
22,
22,
26,
26,
49,
49,
3,
21,
21,
14,
30,
8,
24,
6,
7,
47,
16,
17,
20
] | 32
| 22
| 3
|
[
1,
1,
1
] |
[
"hme21_test_580"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4173353251190197037844699
|
4173353251190197037844699284102442570777443463690548499457156009451386121882798335500380804282306234111870096760926632960855123041908646384565412573649699
| 2025-04-16T17:25:18
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -108.266785
|
[
[
-1.11499821,
-0.47958993,
0.16989157
],
[
-0.55865493,
2.00039478,
1.53186015
],
[
-0.51694393,
0.75056224,
-0.96036042
],
[
-2.01016058,
1.30765729,
1.70461468
],
[
-0.40565779,
0.29634215,
-0.90345499
],
[
2.88638674,
0.32925157,
-1.34795166
],
[
-0.20747726,
0.54981698,
-0.95252405
],
[
0.78624127,
1.08102346,
0.72299974
],
[
0.76318685,
-3.58368485,
0.55008887
],
[
2.78768664,
0.54851676,
1.15471943
],
[
4.73021124,
-4.84342152,
0.68395547
],
[
-3.00480687,
-0.10302979,
1.18136864
],
[
2.38103005,
-2.01080079,
-0.92241021
],
[
-1.08319772,
-0.62568907,
-0.66958911
],
[
-1.81127259,
-0.55146625,
1.87238088
],
[
0.08474982,
0.84315143,
-0.65084098
],
[
1.62665925,
-1.49784674,
0.82212917
],
[
-1.99720676,
1.3986775,
1.79996612
],
[
-0.30642018,
2.19201461,
-1.57464659
],
[
0.41263398,
-0.46166161,
-0.88653641
],
[
-1.89314614,
3.2402044,
-3.66704336
],
[
-1.40680355,
-2.04353739,
-0.93442482
],
[
-1.81185661,
2.74373461,
0.96177412
],
[
-0.30147482,
2.15293842,
1.09786497
],
[
-0.27135355,
0.47377716,
1.01232676
],
[
0.14329845,
-0.39834626,
-0.61326268
],
[
0.7528177,
0.56032678,
0.70490277
],
[
0.06994296,
-1.80750249,
-2.82662788
],
[
0.62861551,
-0.37535845,
1.24784311
],
[
0.52123857,
-2.93122217,
-4.58158621
],
[
2.54757885,
1.52962504,
1.82904158
],
[
-2.42084639,
-0.28485788,
2.44353134
]
] |
[] | null | null | null | null | null | null | 6.804515
| 2.605561
| null |
CO_4264068989187702476288593
|
42640689891877024762885932414766352936330787717384313007025134528371730135970061496936744987159903732197786285661437637414591589662212266662017089995663
|
3061931505510333413890424204224228426953399519242741383277076495392209549881425122079610545213030927897872708151352506662371232200812657116844365304737714
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.75427642,
0.27527623,
8.1036985
],
[
8.58182846,
0.16541589,
4.19028685
],
[
0.1094947,
4.81334806,
0.29737506
],
[
0.43636718,
4.33884106,
3.93989754
],
[
3.91383089,
0.01718006,
0.2935819
],
[
4.25298905,
8.60457752,
4.52386123
],
[
4.37021147,
4.0681975,
0.58366018
],
[
4.33693779,
4.45820637,
4.26154142
],
[
8.67686213,
2.6931102,
1.68291948
],
[
8.07724245,
2.35453293,
6.91329276
],
[
8.59039729,
6.97222398,
2.70916413
],
[
0.46613917,
6.63649562,
6.17078493
],
[
3.90553275,
2.13171851,
2.93955517
],
[
4.51416425,
2.2598796,
6.48958314
],
[
4.98334566,
6.95266053,
1.84081471
],
[
4.22223437,
6.3192023,
7.0107041
],
[
1.55400027,
0.57412115,
2.03432073
],
[
2.63397631,
8.58905907,
6.26633066
],
[
2.36221797,
4.07834011,
2.44136966
],
[
2.00534919,
4.45647752,
7.02308297
],
[
7.72004913,
8.02111939,
1.08860699
],
[
6.92950482,
8.72056038,
6.98661181
],
[
6.65155137,
3.82233579,
1.84566501
],
[
6.28422898,
4.35509369,
6.51511617
],
[
2.37956145,
2.28228871,
8.62421921
],
[
1.69265668,
2.22698476,
4.95307762
],
[
1.93781755,
6.69725118,
0.22487626
],
[
2.57322542,
6.58004987,
4.4602228
],
[
6.00548749,
1.70812594,
0.14449002
],
[
6.77094062,
3.02720273,
4.56405611
],
[
6.44355615,
5.86562398,
8.51073978
],
[
6.66402273,
6.73449938,
4.36649303
]
] |
[
true,
true,
true
] |
Ag8Ca8Sc8Sn8
|
AgCaScSn
|
ABCD
|
[
"Ag",
"Ca",
"Sc",
"Sn"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
20,
20,
20,
20,
20,
20,
20,
20,
21,
21,
21,
21,
21,
21,
21,
21,
50,
50,
50,
50,
50,
50,
50,
50
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1080"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4178977256305742858238435
|
4178977256305742858238435246255483163596928975778687212713613068074294302841623642985948273769853118968996400303056901090014000810482089444609344501692342
| 2025-04-16T21:29:37
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -144.769916
|
[
[
0.09201398,
0.65245547,
0.07126034
],
[
-0.45875447,
1.68706284,
-0.79733493
],
[
3.76640897,
2.11371429,
-5.81111608
],
[
0.54289062,
0.74746671,
-1.27484108
],
[
-0.06299531,
-1.09630584,
0.41959185
],
[
0.14677334,
-1.41498001,
0.85672144
],
[
-0.14178092,
1.4401685,
0.37120063
],
[
1.98576476,
3.48898581,
3.30695284
],
[
3.1621128,
-0.77516894,
2.27109694
],
[
-2.95998735,
1.89223434,
-3.6116158
],
[
-1.52912512,
-0.50152228,
2.37902741
],
[
2.16345732,
-0.36336733,
-0.19591462
],
[
0.88483873,
0.03667854,
0.07594234
],
[
0.58739291,
-0.80188721,
0.64374904
],
[
-0.16679144,
0.18267906,
0.14672268
],
[
0.42745166,
-0.40095347,
-0.01380357
],
[
-4.04860126,
-1.34617012,
6.07987303
],
[
4.21836884,
-4.99529432,
-0.49165966
],
[
-0.30403277,
0.20470925,
-0.09500305
],
[
-0.00588689,
0.34201233,
-0.60776331
],
[
-3.23585822,
-0.46221508,
-0.12708296
],
[
0.53988236,
0.15279494,
-0.12898126
],
[
-0.12669613,
-1.02474376,
-0.13875924
],
[
0.54369837,
-0.81877237,
-1.12671297
],
[
0.95709198,
-1.2172003,
-0.3305342
],
[
-0.79744436,
-0.84130218,
0.21074275
],
[
-0.01105863,
1.70633205,
-1.68695898
],
[
-0.68554586,
-0.96186302,
0.94574589
],
[
0.81845771,
-0.24388443,
-1.31092225
],
[
-1.94808408,
-0.74107115,
-2.84127007
],
[
-2.37761055,
0.01182238,
2.54526965
],
[
-1.97635098,
3.34758529,
0.2663772
]
] |
[] | null | null | null | null | null | null | 7.42753
| 2.454568
| null |
CO_9717383921795240310120510
|
971738392179524031012051014092841364319252399739090535202308814424629841111001078117042021526704443844962695621849606122130093180674343879937624925483136
|
12434340154105111536913486373478771917751412185632823404299258676301524423382885239435376523814303972570364313756517402235024977949491347111688631584742332
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.00965062,
0.78534667,
6.5202852
],
[
7.11269055,
0.43983526,
2.96931536
],
[
7.33241942,
8.78894042,
6.69462288
],
[
0.64485054,
3.60552914,
2.3614257
],
[
0.43041495,
8.29618733,
1.05596656
],
[
6.68402821,
1.68490942,
1.2305025
],
[
1.19482792,
0.60362632,
5.25441242
],
[
3.71926509,
6.30507425,
3.19783904
],
[
3.90572213,
4.61650508,
0.39032734
],
[
2.52296598,
6.88190193,
1.80679594
],
[
0.68160092,
2.82273279,
4.23378938
],
[
4.27899349,
0.2736067,
3.27655284
],
[
6.82367558,
2.78769929,
4.26996152
],
[
5.86667638,
6.70008469,
3.26141605
],
[
7.74421217,
6.37383877,
7.32576478
],
[
2.85277379,
8.26742171,
4.70067259
],
[
6.39532634,
8.24628438,
8.22126175
],
[
4.77421366,
4.74187296,
3.16609058
],
[
5.85729109,
7.04971265,
6.23579519
],
[
1.01971654,
0.86780795,
7.64123756
],
[
1.88374349,
5.31858492,
3.44457467
],
[
0.50031458,
2.9463126,
7.73279654
],
[
6.37831806,
3.45062934,
6.59844583
],
[
4.76452803,
4.95166883,
7.24434982
],
[
3.85316492,
0.54316319,
0.83453137
],
[
2.92873161,
2.52799659,
6.04168409
],
[
0.95242884,
5.97809265,
0.31428742
],
[
2.42092145,
6.79124899,
6.15105278
],
[
0.44126192,
5.31877641,
6.33453093
],
[
2.43790175,
4.97870912,
7.94790146
],
[
8.65880558,
6.21866608,
1.97792602
],
[
3.12856447,
1.63723393,
2.36388398
]
] |
[
true,
true,
true
] |
P32
|
P
|
A
|
[
"P"
] |
[
1
] |
[
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
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_688"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4182733841118123584009687
|
4182733841118123584009687860797738193155515438225665078178317726260879080816013626981029424884650602417871052273285159869079062878591915167498391555531313
| 2025-04-16T16:26:23
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.878646
|
[
[
-1.23320926,
1.20132096,
1.27654003
],
[
2.47649214,
-2.67224409,
-2.06568416
],
[
-0.69113627,
0.23774524,
-0.98960096
],
[
-1.10600734,
1.39703579,
0.15623382
],
[
-0.04612076,
-0.51932502,
-0.35515583
],
[
-1.65486355,
2.66546838,
2.26890202
],
[
1.18729898,
-0.76600421,
0.97585427
],
[
1.06754607,
-1.54399706,
-1.26708917
]
] |
[] | null | null | null | null | null | null | 4.188192
| 2.229375
| null |
CO_2617764967017510791299629
|
2617764967017510791299629445976102554984488926698730372515715270096998122855024383073311255265151238392779378818041214247681010319279992333341394600423380
|
11654580391123692165358249155013167053715443605992565599362637058806006835595571080642301617012093818426521838734801935000922315639419653342798009006722385
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
2.46719537,
0.34826528,
2.82780837
],
[
6.1488636,
3.62463323,
7.89040252
],
[
3.73169245,
7.4893441,
7.54904524
],
[
4.8916589,
5.03887278,
6.89500926
],
[
6.55871207,
6.89585239,
1.37501109
],
[
5.24951293,
4.61687442,
0.7292714
],
[
2.31012918,
8.40971252,
6.05613985
],
[
3.84223558,
7.57644527,
1.87731227
]
] |
[
true,
true,
true
] |
AuCo3CrMnPtS
|
AuCo3CrMnPtS
|
A3BCDEF
|
[
"Au",
"Co",
"Cr",
"Mn",
"Pt",
"S"
] |
[
0.125,
0.375,
0.125,
0.125,
0.125,
0.125
] |
[
79,
27,
27,
27,
24,
78,
16,
25
] | 8
| 6
| 3
|
[
1,
1,
1
] |
[
"hme21_test_870"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4187855188428302500183762
|
4187855188428302500183762527279187768867494790518381129517278773376758509809591465450581383277347638572304152902740630841700114306011855364830792389256523
| 2025-04-16T15:43:53
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -32.284148
|
[
[
-0.02100001,
-0.43699831,
-0.40886255
],
[
-0.82034103,
4.55002348,
-1.78907636
],
[
1.16312876,
-1.54950504,
-1.55860531
],
[
-2.33740149,
0.16970477,
-2.33649329
],
[
-0.44019458,
0.939171,
-0.14065128
],
[
-1.33745729,
-1.03942493,
-0.74865125
],
[
0.00359552,
-1.30810447,
-2.89253069
],
[
-1.62329397,
2.33248574,
3.3937097
],
[
1.36233761,
-1.18190198,
2.84436781
],
[
-0.76387584,
-0.88379756,
-0.38684727
],
[
1.71759298,
0.19537584,
1.17672193
],
[
0.05369236,
1.10236074,
-1.19836515
],
[
0.04115723,
-0.27139347,
-1.77410513
],
[
-0.9990617,
-1.10518872,
0.81328766
],
[
1.46391461,
-3.18900941,
-2.01253634
],
[
4.6214966,
-2.4503393,
0.62135258
],
[
1.69117504,
0.21144795,
0.72357746
],
[
-1.52077579,
2.37068138,
0.41609015
],
[
-0.16296016,
-1.13916262,
-0.26502905
],
[
0.37252577,
-1.67941495,
-1.74743564
],
[
0.08849141,
-0.14190261,
3.60451847
],
[
-0.731298,
-1.54652243,
0.90065181
],
[
1.39736404,
0.97203232,
0.94397725
],
[
-2.11838062,
-1.93877396,
3.15934913
],
[
-0.23959094,
0.25558787,
4.60773519
],
[
1.5726177,
3.00990271,
0.33169145
],
[
0.83883332,
-1.56153459,
0.11254593
],
[
-1.96022769,
1.14427033,
1.88394887
],
[
3.13505271,
-0.73477616,
-3.61803542
],
[
0.34683391,
2.45023411,
-3.67945436
],
[
-2.5891796,
2.69691714,
0.3211304
],
[
-2.20477089,
-0.24244488,
-1.29797668
]
] |
[] | null | null | null | null | null | null | 5.267682
| 2.857007
| null |
CO_1047702170313399716788535
|
10477021703133997167885358910624452635850430862427695820496280828267666638526982709078033107111044847974309214400748987175228579233537129413153943463897353
|
842882828298891294406178655797854046153578619006601453699299395498364448993283091136322366652451405483878526681589461220886780239839795340858123798713827
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.72921306,
0.0485437,
0.12225479
],
[
1.90307647,
8.68841626,
2.33119797
],
[
0.02410989,
0.15196086,
4.63196334
],
[
2.3714805,
8.68619092,
6.50135842
],
[
0.19572221,
4.18905599,
8.71626747
],
[
2.42947892,
4.36674656,
2.21832961
],
[
8.75539878,
4.51905124,
4.79643322
],
[
2.34163838,
4.4307714,
6.3719502
],
[
4.40785602,
8.79379829,
8.2421614
],
[
6.84412687,
8.78677633,
2.31714815
],
[
4.22333648,
0.1532967,
4.35168826
],
[
6.67144227,
8.69307058,
6.75124014
],
[
4.29510233,
4.40281785,
0.23429701
],
[
6.50676787,
4.39984195,
2.39087235
],
[
4.38118006,
4.74375466,
4.34626218
],
[
6.35008132,
4.43191663,
6.68196417
],
[
8.66569942,
2.38986634,
2.24973276
],
[
2.27580602,
1.90549031,
8.67041094
],
[
0.02951661,
2.22167343,
6.71016315
],
[
2.10769592,
2.37692937,
4.41493923
],
[
0.0962155,
6.35429916,
1.79520202
],
[
2.31705179,
6.72094887,
8.65275312
],
[
8.68810624,
6.5426211,
6.84106315
],
[
2.12048839,
6.66557461,
4.17201444
],
[
4.38805796,
1.8444045,
1.71298538
],
[
6.5023471,
2.02135894,
8.74365554
],
[
4.34735937,
2.3941082,
6.36804626
],
[
6.67160085,
2.14301402,
4.36097728
],
[
4.18786289,
6.94919579,
2.35550374
],
[
6.40634606,
6.39072896,
0.46155762
],
[
4.65130318,
6.47456198,
6.5546617
],
[
6.91453136,
6.71921422,
4.53094488
]
] |
[
true,
true,
true
] |
Ba16Pb16
|
BaPb
|
AB
|
[
"Ba",
"Pb"
] |
[
0.5,
0.5
] |
[
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
82,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56,
56
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_378"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4203869968911123078323029
|
4203869968911123078323029519953938710684329301662580813333596423419419335030915090107179130831650443586237481847382642637672563202799795493135084123382443
| 2025-04-16T16:43:28
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -111.290446
|
[
[
4.72333326,
-4.52565984,
1.77111121
],
[
5.48987521,
-3.11504469,
-1.19516582
],
[
0.10087154,
-1.39276057,
-1.66632233
],
[
0.56336801,
-0.3425353,
-3.01260437
],
[
8.28252683,
-7.91614574,
-6.12531995
],
[
1.10830408,
-1.09929714,
-1.50969944
],
[
-8.93428069,
7.63889224,
7.78674394
],
[
2.27981375,
0.57375081,
4.21134041
],
[
-3.23577134,
-2.5207056,
0.93006999
],
[
-4.18265635,
2.19032288,
0.66835543
],
[
1.42537838,
-0.04554621,
-0.35604157
],
[
0.15631406,
1.14373763,
0.71854327
],
[
1.76330209,
-1.60072364,
-3.54757606
],
[
0.86748135,
-1.71520712,
-1.14145269
],
[
-0.68760594,
0.70509902,
3.12253606
],
[
1.76862146,
-0.19627757,
2.40514175
],
[
-1.96490594,
1.81537703,
-5.17246074
],
[
0.75406781,
0.28435048,
2.43126223
],
[
-3.21359375,
2.48535143,
-1.58996805
],
[
2.43911625,
-5.27836227,
-1.15666307
],
[
-2.20588039,
5.75505572,
9.19512198
],
[
-1.16804193,
0.53621208,
-0.74792325
],
[
0.64656608,
-0.2189578,
0.37107287
],
[
-0.22255241,
0.27262085,
-0.73083019
],
[
-4.26088509,
1.98262117,
-0.46113558
],
[
0.74140152,
0.1914431,
-0.96765633
],
[
1.37558144,
-1.50242792,
-0.81319068
],
[
-0.07084419,
-0.00544578,
-0.65359063
],
[
-0.10761499,
3.36052126,
0.82907573
],
[
0.74830576,
1.20276738,
-1.09127232
],
[
-0.93013579,
-0.34526727,
2.24733734
],
[
-4.04946009,
1.68224141,
-4.74883914
]
] |
[] | null | null | null | null | null | null | 14.099909
| 4.153839
| null |
CO_4911420434083986230890048
|
4911420434083986230890048973500447377664015618700877421568635926090442999025136116304171896228327664909690348841978341910515294615148711723793359063658823
|
5998600178473041248037607918655503497353807960571694983379732459130033396287451306402917747602984766690807988505182862585452977907427023888806418891218637
|
[
[
8.4,
0,
0
],
[
0,
8.4,
0
],
[
0,
0,
8.4
]
] |
[
[
7.8948959,
2.42909898,
2.19728821
],
[
7.99801304,
5.29636044,
7.0465883
],
[
7.72708532,
0.12720288,
6.05156765
],
[
3.32304815,
1.31140699,
0.73567662
],
[
3.29841086,
6.4549742,
7.31887699
],
[
5.36948353,
1.19176428,
6.68907557
],
[
2.23200676,
7.35396488,
8.2984398
],
[
1.2812599,
6.96417238,
5.16500729
],
[
1.68660853,
0.59523635,
1.91209939
],
[
6.44373005,
0.08078498,
4.04162086
],
[
1.23641364,
3.5154525,
0.6606327
],
[
4.16585375,
7.24672074,
4.9568521
],
[
8.04492209,
7.17414877,
3.61058964
],
[
0.58980037,
4.90570046,
4.31122322
],
[
5.93915356,
0.03905681,
0.53039935
],
[
7.99259798,
1.35405455,
7.95134365
],
[
4.21945919,
5.6867207,
2.82355954
],
[
4.13394845,
1.59898612,
3.18122809
],
[
3.23344694,
2.13807065,
7.11705355
],
[
6.3980254,
3.71365445,
3.50629003
],
[
5.7635025,
4.88917674,
4.89933318
],
[
6.01122102,
3.85868742,
7.33717009
],
[
1.58782033,
8.19402738,
6.49969471
],
[
1.09297255,
7.00170601,
1.66803487
],
[
6.50332292,
6.53761626,
7.60781759
],
[
7.70236244,
5.66029388,
1.41285875
],
[
1.44452171,
1.2571792,
5.06969224
],
[
8.36636758,
3.09761878,
6.18125525
],
[
7.99655942,
1.23631057,
4.42394686
],
[
1.72778399,
7.82148486,
3.67879655
],
[
3.44638879,
3.88266379,
4.65389602
],
[
6.34901333,
3.38570299,
1.26209135
]
] |
[
true,
true,
true
] |
H2AgBa2Ca2ClCr3CuFe2Ir2KMgMnN2Na2P2PtSScV2Zn2
|
AgBa2Ca2ClCr3CuFe2H2Ir2KMgMnN2Na2P2PtSScV2Zn2
|
A3B2C2D2E2F2G2H2I2J2K2LMNOPQRST
|
[
"Ag",
"Ba",
"Ca",
"Cl",
"Cr",
"Cu",
"Fe",
"H",
"Ir",
"K",
"Mg",
"Mn",
"N",
"Na",
"P",
"Pt",
"S",
"Sc",
"V",
"Zn"
] |
[
0.03125,
0.0625,
0.0625,
0.03125,
0.09375,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625
] |
[
12,
16,
15,
15,
20,
20,
26,
26,
77,
77,
24,
24,
24,
11,
11,
47,
56,
56,
25,
19,
30,
30,
1,
1,
78,
23,
23,
21,
7,
7,
29,
17
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1948"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4207573921682672483360876
|
4207573921682672483360876469582390671503843822593992600527714470771356457811255370243950183755850328924841898254372576631313159543778465841438707025472470
| 2025-04-16T18:02:06
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -143.865156
|
[
[
1.31838185,
3.23985801,
0.03056786
],
[
-1.25358237,
-0.18053568,
0.59019237
],
[
0.09787028,
-0.05608439,
-0.92220944
],
[
-2.03309029,
-3.53588252,
-3.02296773
],
[
-3.40665373,
1.60921649,
-0.01792027
],
[
-1.66439226,
-8.1513341,
-1.93066998
],
[
-1.14660464,
-0.77487728,
1.66169438
],
[
-1.20163581,
-5.3956017,
-0.7166663
],
[
2.19275168,
3.36918061,
-3.69451044
],
[
0.72814166,
-5.32174987,
2.67941686
],
[
-1.0211626,
0.0984431,
1.39447093
],
[
0.28023906,
-2.00417804,
0.26842343
],
[
0.7346751,
-1.3937772,
0.3588642
],
[
0.58347623,
0.3534448,
0.70296583
],
[
-1.23895822,
1.29911737,
-0.8373682
],
[
1.29274208,
-0.57130321,
-1.43648594
],
[
-0.73359997,
0.48999531,
1.6096611
],
[
1.02777222,
2.2692885,
2.10479455
],
[
0.18629019,
1.39137996,
-0.91956068
],
[
-0.19125817,
-1.12798313,
0.60576194
],
[
4.2925825,
1.37395649,
0.44654344
],
[
1.95248738,
-0.57168425,
-5.48178324
],
[
-2.7999375,
9.03919309,
3.10605197
],
[
5.71870121,
3.10878747,
7.2770031
],
[
-0.80175582,
1.84886987,
0.92526613
],
[
-3.19315765,
1.49517693,
-0.7074384
],
[
0.65467835,
-0.91861822,
-1.39673519
],
[
2.62181739,
-0.65058878,
0.33730721
],
[
-1.50178819,
1.99999247,
-2.57069987
],
[
-1.49502996,
-2.33170213,
-0.44396961
]
] |
[] | null | null | null | null | null | null | 9.95963
| 3.588813
| null |
CO_1339587954661827814579848
|
13395879546618278145798486368299199465706277801320275961284688990667751622377586172518115775135740756454909143477348804046584275017230985646163904757498955
|
7358156185145396885883493513526343568307784699936674630408656833028810301483330623329615555817895419484029369132791217515916001211473702189033425115474880
|
[
[
6.52,
0,
0
],
[
0,
6.52,
0
],
[
0,
0,
6.52
]
] |
[
[
0.06110935,
4.20119082,
3.16362599
],
[
0.91055569,
0.21285694,
1.36279273
],
[
1.20118592,
2.68663505,
6.48374495
],
[
3.78941565,
6.49808491,
2.731225
],
[
4.3640597,
2.74658371,
4.3265328
],
[
0.86999144,
5.95188886,
5.20519636
],
[
5.54725668,
1.23342974,
5.8746163
],
[
1.1163321,
2.38946642,
2.63760706
],
[
3.90123137,
3.20270426,
1.94521429
],
[
3.74735957,
5.29216436,
0.76795827
],
[
4.36434971,
2.89470429,
0.07788981
],
[
3.72143383,
1.63444671,
2.00235727
],
[
6.49077821,
3.2880821,
1.39738824
],
[
1.89856389,
4.27706732,
6.20517958
],
[
4.72348031,
4.37281645,
3.13683622
],
[
3.38240224,
6.04065651,
4.7614359
],
[
2.87813801,
2.09122845,
5.04207789
],
[
2.58486313,
3.11628277,
3.06307129
],
[
6.06257838,
4.83168545,
6.18682304
],
[
1.65212836,
5.20091116,
2.08829008
],
[
5.97380845,
3.17091437,
5.11942172
],
[
4.26689847,
4.93659296,
5.72684265
],
[
1.12729887,
0.92465147,
5.63580663
],
[
4.52053924,
0.49668206,
4.06622636
],
[
2.41510802,
6.2836931,
0.15846704
],
[
2.07889574,
0.51170264,
3.27163025
],
[
6.14414841,
2.06325172,
3.8428258
],
[
5.47795456,
0.20233523,
1.38492533
],
[
3.66942275,
0.49989453,
0.59326986
],
[
2.11871156,
4.91739574,
4.43072135
]
] |
[
true,
true,
true
] |
Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_973"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4209734063489782857542515
|
4209734063489782857542515272350502938000186202540809697872787452910881370119941574093258960934024305870178291829740036063085458851744282483974995376263251
| 2025-04-16T16:06:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -13.525154
|
[
[
0.40999354,
0.16075392,
1.69011831
],
[
-0.06878156,
-0.48330321,
-0.85431368
],
[
-0.36580931,
0.81207281,
-0.79054703
],
[
0.6596921,
1.81211274,
0.04545723
],
[
0.09243743,
0.23912372,
1.22108045
],
[
-0.65645863,
-1.87070662,
0.21354477
],
[
0.51955333,
0.08327166,
-0.37998478
],
[
-0.59062691,
-0.75332502,
-1.14535527
]
] |
[] | null | null | null | null | null | null | 1.994012
| 1.404233
| null |
CO_6779659593233205710123359
|
6779659593233205710123359774271003401264426783272884180737260345331395570244710875230675264718289538083975731385846561771861156078503888396398694086554967
|
8479959327633896344835964527655402101595923735170474041538229306284110348459421471209782372184109746892162867165172898844804205088345678037687809529836843
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.52525612,
1.38566674,
3.34316198
],
[
3.43336145,
4.8321592,
4.42710594
],
[
3.54378235,
1.96923716,
1.01550407
],
[
0.59135146,
2.74851201,
4.27641544
],
[
2.69758958,
4.29472463,
2.07562186
],
[
0.11577738,
0.3673142,
4.30125045
],
[
8.38889366,
1.40250026,
7.66071046
],
[
3.1039881,
0.59988579,
8.10022981
]
] |
[
true,
true,
true
] |
AgAuBaCaClFeLiNi
|
AgAuBaCaClFeLiNi
|
ABCDEFGH
|
[
"Ag",
"Au",
"Ba",
"Ca",
"Cl",
"Fe",
"Li",
"Ni"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
20,
17,
26,
79,
3,
47,
56,
28
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1150"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4191005402126811576941692
|
4191005402126811576941692010646348178921334397219686745372775000702723624737468425288649666787572640965814211114590286876437125949683377029463452165262656
| 2025-04-16T15:43:19
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -139.183225
|
[
[
1.2478848,
0.68647278,
-0.46487482
],
[
-0.91304253,
0.79789752,
-1.05692908
],
[
-1.21327637,
0.12508623,
-0.02387319
],
[
-0.97389865,
-1.03317563,
-2.77373027
],
[
1.71809507,
9.80702382,
-1.70420462
],
[
0.47604903,
1.25067865,
1.86179389
],
[
0.10417991,
0.56147641,
0.32806924
],
[
0.15276487,
-0.63692643,
-1.0780357
],
[
0.35686892,
-0.28222494,
0.79398575
],
[
-5.98427987,
-2.2672932,
6.85644059
],
[
0.92145865,
3.93156558,
-9.18778468
],
[
0.44171791,
-0.50200231,
0.54854902
],
[
10.08052652,
-0.06007533,
0.72994328
],
[
0.35111927,
0.32807017,
-0.18808471
],
[
-0.03739843,
0.80272294,
-0.78608578
],
[
1.32775997,
0.75565211,
0.10488581
],
[
4.13390311,
-0.93342613,
-5.20360644
],
[
0.08344114,
0.5702478,
-0.83782032
],
[
-3.45357259,
0.66429564,
5.89552631
],
[
0.94951631,
-0.75658747,
-0.00704677
],
[
0.24323385,
2.13440133,
-0.38098551
],
[
-0.06252886,
0.92774506,
1.42663831
],
[
0.86338527,
0.29357018,
-0.33289175
],
[
2.22502982,
-0.16386338,
0.63486553
],
[
-5.03519076,
-4.49740401,
3.03357254
],
[
-1.05584836,
-1.44449912,
0.57962063
],
[
-4.38870245,
-9.47801216,
1.2471049
],
[
-1.14395671,
-1.20781587,
0.99103474
],
[
-1.22742094,
0.59022362,
0.23314581
],
[
0.20880232,
-0.19327737,
0.51531007
],
[
-0.34703206,
-0.16623089,
-0.69670785
],
[
-0.04958814,
-0.60431558,
-1.05782495
]
] |
[] | null | null | null | null | null | null | 10.518968
| 3.279229
| null |
CO_7831447487603767562462683
|
7831447487603767562462683555119918892317797709986546781891246135942846888955604633974337319724047949300005482941910984630504560323394332217058768849197529
|
5353080887364941660103316292329193113568938023661377293797218048358018452007552568041262690099312754382537777040556252742354071999757320642670274777653838
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.36571005,
7.296146,
7.46573986
],
[
2.5894374,
4.62387842,
0.22673165
],
[
8.6000266,
7.86115246,
5.29850578
],
[
0.99487846,
2.73850746,
3.46361972
],
[
8.32142626,
1.3858431,
1.92530457
],
[
1.38404728,
3.01233319,
5.49757023
],
[
6.20767066,
2.9856185,
5.93538713
],
[
8.45511515,
1.57586994,
5.23217763
],
[
2.96737179,
7.15311951,
7.76600273
],
[
1.36731575,
5.51815308,
4.30513802
],
[
1.47213906,
6.29042568,
1.74703408
],
[
5.32597428,
4.80292754,
6.28081106
],
[
2.68002812,
6.13500756,
3.18102567
],
[
5.23629216,
7.74183582,
8.71847777
],
[
1.31571334,
8.19327995,
3.4240096
],
[
3.94438986,
7.72601412,
3.31814551
],
[
3.4311435,
2.27498207,
5.70858182
],
[
2.49563899,
8.52350602,
6.34148354
],
[
2.4573861,
2.50815814,
7.29747454
],
[
6.73685382,
0.31077218,
4.76532989
],
[
6.45227405,
4.97275002,
0.28067442
],
[
4.34184186,
4.22832678,
3.14596445
],
[
5.42802163,
5.98861974,
2.86696819
],
[
1.53747097,
1.13222542,
1.71575738
],
[
0.11752963,
5.23377474,
2.49197159
],
[
6.76887974,
0.6036294,
8.5420903
],
[
7.64588695,
8.53564096,
2.07276722
],
[
8.10904002,
6.5061788,
0.26761064
],
[
7.82915443,
2.6926365,
7.10804019
],
[
4.95758798,
0.6575426,
7.19823042
],
[
7.50707135,
6.52409578,
6.04462452
],
[
3.75668278,
3.86704859,
1.16675011
]
] |
[
true,
true,
true
] |
F4P28
|
FP7
|
A7B
|
[
"F",
"P"
] |
[
0.125,
0.875
] |
[
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,
9,
9,
9,
9
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2423"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4196302931195815695969443
|
4196302931195815695969443402457928778419849971772620005619878491415289197981053209477958550325964915613756695722971074437431309135592843180897428273044549
| 2025-04-17T17:35:57
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -144.818272
|
[
[
0.84900006,
0.75454144,
-3.94157991
],
[
1.43239691,
2.38877186,
2.16647805
],
[
0.63140395,
0.65166718,
-0.11096475
],
[
1.09042882,
2.20319023,
-0.03976067
],
[
-0.63351052,
-1.45733726,
-2.78902027
],
[
0.14009605,
0.17709651,
-0.31577662
],
[
-0.70781702,
-0.80810661,
1.1550625
],
[
-0.32157593,
0.38511953,
2.21290018
],
[
-1.85655084,
2.74210335,
-1.73106616
],
[
-0.49338743,
-0.20964915,
-1.92461594
],
[
0.33765133,
-0.77725025,
0.14787386
],
[
-0.40826388,
-0.20175222,
-0.4362979
],
[
0.03299905,
-0.30423118,
-0.38405108
],
[
-1.52436605,
-0.60477094,
-0.33417655
],
[
-1.944676,
0.85119898,
0.92493789
],
[
-0.69494082,
1.22235872,
-0.11656348
],
[
0.2185363,
-0.59848991,
0.48233259
],
[
1.28838457,
-0.08348023,
-3.75910464
],
[
-0.13353711,
-0.67722164,
-1.38105525
],
[
-0.72556564,
-1.62508124,
3.81712343
],
[
-0.23259471,
-3.14363317,
0.35535316
],
[
-0.34711821,
-1.61455155,
3.51149923
],
[
-2.2416613,
-5.06274488,
1.8431292
],
[
2.58574936,
-3.62721201,
-1.29235499
],
[
-0.27252073,
0.02591532,
-0.36235408
],
[
-1.05259394,
3.12835046,
-1.2789301
],
[
0.54894847,
0.43088234,
-1.75292181
],
[
1.59296616,
-0.35412469,
0.17129294
],
[
-1.00708269,
2.2706942,
0.90096741
],
[
3.56066664,
-2.56585389,
-1.54821833
],
[
1.37542736,
3.03791691,
2.20537936
],
[
-1.08689219,
3.44568382,
3.60448274
]
] |
[] | null | null | null | null | null | null | 5.835543
| 2.610616
| null |
CO_7557617213306533155191110
|
7557617213306533155191110274301571217861712300912423893142085644741209214765194648728035765977837659118429046423000422275230285368250749259761608704857766
|
11128370826614218833982356310075763750425482237626545610309152762341966627762992080606319677494724887616621407293928958055669610107977830222190649136781239
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.37016973,
7.88797302,
6.49895664
],
[
0.64452001,
8.01477415,
2.61454917
],
[
7.03586963,
0.74747816,
1.87827446
],
[
6.01777493,
1.21251214,
7.27614422
],
[
2.96932601,
3.23752343,
2.0427403
],
[
3.15088761,
0.55926499,
4.8102076
],
[
5.2342231,
0.45034185,
5.21450389
],
[
6.96123208,
6.57062894,
7.00053966
],
[
8.79430684,
7.64505201,
0.34145769
],
[
4.63068725,
5.42495105,
1.57194418
],
[
4.8414359,
2.41183034,
3.4022538
],
[
6.9037709,
3.64911642,
1.10752875
],
[
0.27351975,
1.28998082,
7.58321476
],
[
0.67934363,
3.6948868,
5.46370669
],
[
3.5256401,
0.33455972,
7.89354315
],
[
3.60926843,
3.10184574,
6.77933432
],
[
0.93490742,
1.70808607,
1.1509491
],
[
6.79560517,
6.4065452,
2.25867127
],
[
0.20913886,
6.1442759,
7.45197992
],
[
3.6170757,
5.07339914,
3.76715187
],
[
0.55094134,
5.91085889,
2.13507263
],
[
5.7439155,
6.10171558,
3.95958939
],
[
3.92978379,
6.94899172,
7.79696544
],
[
7.55450907,
1.3933436,
5.02793315
],
[
4.83629423,
8.25476045,
2.38292146
],
[
2.88057493,
7.14155323,
3.42987858
],
[
6.97455299,
3.23357593,
5.71436114
],
[
2.29056643,
4.81476521,
5.6302033
],
[
3.24253081,
1.99041154,
8.56037723
],
[
6.60193301,
7.55629213,
7.96841452
],
[
7.44967238,
7.52452448,
4.10471679
],
[
6.5460223,
4.36418118,
6.78191492
]
] |
[
true,
true,
true
] |
C2Au2Cl4Cr2Ir2Mg4Mo4N2Ni2O2Pt2Rh2Sc2
|
AuCCl2CrIrMg2Mo2NNiOPtRhSc
|
A2B2C2DEFGHIJKLM
|
[
"Au",
"C",
"Cl",
"Cr",
"Ir",
"Mg",
"Mo",
"N",
"Ni",
"O",
"Pt",
"Rh",
"Sc"
] |
[
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
45,
45,
12,
12,
12,
12,
7,
7,
78,
78,
79,
79,
42,
42,
42,
42,
28,
28,
21,
21,
17,
17,
17,
17,
77,
77,
8,
8,
6,
6,
24,
24
] | 32
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2208"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4201816808275934290596679
|
4201816808275934290596679231517115679899770504454536699262736193603170449008309282837802696339563706685675014706322083790331034578543916141728752418316742
| 2025-04-16T15:43:53
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -39.240667
|
[
[
0.27643505,
-3.02222572,
1.24592129
],
[
0.18393321,
0.25978675,
0.00124844
],
[
0.47488977,
0.32637595,
0.05192617
],
[
1.10247349,
-1.68570069,
-2.04928435
],
[
0.93823679,
-0.43358092,
0.6140695
],
[
0.35708389,
0.87233099,
-0.33692587
],
[
-0.27005633,
-0.02177129,
0.11230319
],
[
-1.86712332,
1.97377033,
0.24057758
],
[
-1.88242742,
0.42359961,
0.87033332
],
[
-0.97685019,
0.36046098,
0.41674617
],
[
0.04213638,
0.19844216,
-0.09039105
],
[
0.15094587,
-0.02294227,
-0.00361795
],
[
0.3699287,
-1.37412919,
0.12542168
],
[
0.3142429,
0.40221716,
2.03759798
],
[
-0.40402467,
-0.72402815,
-0.0526883
],
[
-1.18873698,
-0.91438312,
-1.51383327
],
[
0.33599547,
-0.37700317,
-0.12558091
],
[
-0.19330987,
0.52713748,
-0.72639105
],
[
0.78516812,
0.63311039,
-2.15015468
],
[
0.58823474,
0.1112895,
0.78653962
],
[
0.32447437,
0.81613387,
-0.08651248
],
[
0.22081716,
-0.85722406,
-1.1464451
],
[
-0.22444672,
2.22215872,
-0.31965205
],
[
-0.23273301,
0.48392883,
-0.23011457
],
[
0.16362439,
0.98232114,
0.46078358
],
[
-0.21000299,
-0.98550028,
0.07013655
],
[
0.71207055,
0.73761546,
-0.21079301
],
[
-1.48455726,
-0.40072773,
0.83356015
],
[
-0.3915411,
0.84741132,
-0.27664723
],
[
-0.1267366,
-0.47558838,
0.08611814
],
[
0.25559678,
0.94770913,
0.14131513
],
[
1.85625882,
-1.8309948,
1.22443336
]
] |
[] | null | null | null | null | null | null | 3.280638
| 1.331278
| null |
CO_8295467591516140149449673
|
8295467591516140149449673543220567387498480327397028256289232774464452156239875666554274748668686642001350961252623444667368085881543563671801868623563476
|
5599117355982514751798539617638560327715601436068583653196902481004686984268692435682545870656625849075194243388268391443459799017710974855532735685561273
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.75773493,
2.2915662,
5.75978084
],
[
2.11146989,
3.84624601,
5.25145922
],
[
8.00875126,
2.20795212,
4.58074434
],
[
7.3865594,
3.06624639,
7.92471055
],
[
7.96336191,
3.18312227,
1.36656538
],
[
8.59620256,
8.71855081,
5.41328814
],
[
3.6369469,
1.21511861,
5.22093898
],
[
3.89767796,
0.42842219,
1.5994176
],
[
5.57422518,
3.54723785,
0.40956388
],
[
6.20601353,
2.85627188,
2.95695435
],
[
8.59108897,
0.48534235,
8.53148129
],
[
2.85388215,
3.76493726,
2.3621136
],
[
8.30954203,
7.32025202,
2.23465634
],
[
2.36071343,
8.47621148,
3.7517084
],
[
3.85960881,
5.78169073,
6.52508138
],
[
1.9762556,
7.75441154,
1.68326118
],
[
2.4300232,
6.02165344,
3.98303682
],
[
5.52503996,
5.87574944,
3.40409731
],
[
5.66150587,
0.16501804,
0.02647788
],
[
0.94281167,
6.77583931,
7.5961813
],
[
5.3111637,
7.49895775,
5.76744203
],
[
0.01466018,
5.41070077,
4.56294854
],
[
5.66994595,
4.32033184,
5.13064367
],
[
1.43543391,
1.47145821,
2.21351539
],
[
7.35899498,
0.65381633,
2.08947165
],
[
2.73892749,
4.39195354,
8.40692292
],
[
3.21569547,
6.68380082,
8.78535847
],
[
6.87204549,
5.30254349,
7.39481477
],
[
7.95090454,
6.72380474,
6.15610653
],
[
1.21025388,
1.83576897,
6.05876058
],
[
0.66998237,
4.88084414,
1.66686177
],
[
5.50257708,
7.84417929,
1.98563464
]
] |
[
true,
true,
true
] |
P4Zn28
|
PZn7
|
A7B
|
[
"P",
"Zn"
] |
[
0.125,
0.875
] |
[
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,
15,
15,
15,
15
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2359"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4202295491860257189423706
|
4202295491860257189423706865697436560218876601964104024203804202826237708352543911426564385914238432402898947108012118448867335507408084841884558625894685
| 2025-04-16T21:37:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -126.168476
|
[
[
-1.58588054,
1.82447668,
0.43172923
],
[
0.07328152,
2.75561671,
1.15708163
],
[
2.96187107,
-0.21079751,
-1.93855062
],
[
0.1613772,
0.60279337,
-0.73917916
],
[
-0.45726888,
-1.09132166,
0.75190633
],
[
-0.47569019,
3.83487968,
-3.30794815
],
[
3.08777218,
-2.49349449,
-1.94166504
],
[
-3.70212068,
0.46615698,
1.15840176
],
[
-3.23601807,
-1.79138874,
-1.13589543
],
[
-1.60705422,
-0.01447859,
2.33187671
],
[
4.6780236,
-5.13508436,
5.35444358
],
[
-0.66796273,
0.45300703,
0.29278665
],
[
-0.90529447,
-0.13370274,
1.17850247
],
[
-0.6483264,
-0.8075982,
1.00651114
],
[
-0.67276382,
0.61513455,
0.53108881
],
[
-0.16681013,
-0.25807861,
0.63917647
],
[
1.69167766,
-0.32195475,
1.59577322
],
[
2.34446214,
0.90971759,
1.32082273
],
[
-1.01531693,
-1.42345067,
-0.01230836
],
[
1.35863634,
-0.32490653,
-0.56277699
],
[
-0.12332812,
-1.06170532,
0.96981192
],
[
-0.13407746,
-0.46915055,
1.47403166
],
[
-0.88328466,
-0.0456455,
-1.24021164
],
[
0.37220346,
-0.505173,
0.03257445
],
[
-0.82804907,
0.10292258,
0.03568413
],
[
-3.81522883,
6.18306077,
-4.14922824
],
[
-0.52586956,
-0.17184811,
-0.5319779
],
[
2.57756701,
-0.92159673,
-1.13010444
],
[
-0.19826431,
-0.27704019,
-0.77712916
],
[
2.18000785,
-1.82717721,
-0.9260128
],
[
-0.70813318,
1.36840859,
-1.5490271
],
[
0.86986223,
0.16941896,
-0.32018787
]
] |
[] | null | null | null | null | null | null | 8.770579
| 2.477876
| null |
CO_1945364526920056894276923
|
1945364526920056894276923409836315045111745639865946671706262922015474560052471372519583458507417578990401092305629315903147059840153945551236993915437638
|
749250588231734762319059017697978551228612774092498084537310602995703596358397422610789489718965243818588786304879334160412195021396343141529108621628527
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.20227321,
5.511814,
3.36531325
],
[
7.38490491,
6.3668132,
3.6716255
],
[
3.22520713,
8.77633962,
0.91295829
],
[
4.25124682,
3.36291261,
2.06399433
],
[
3.7234303,
5.16228337,
8.57779498
],
[
7.78815435,
6.08712113,
0.36817933
],
[
0.59108685,
2.53807303,
7.65588182
],
[
1.19730116,
8.71297249,
0.76776691
],
[
6.60168758,
4.51666512,
1.57577666
],
[
4.83150923,
1.5630267,
6.02710786
],
[
8.39971634,
6.37135039,
6.76799332
],
[
8.54512384,
3.9005677,
8.60173556
],
[
1.98898427,
8.06566306,
5.24834675
],
[
6.37164933,
4.31781275,
5.11710003
],
[
4.4003139,
5.34300844,
6.47551098
],
[
6.2660217,
3.60966786,
7.4036996
],
[
0.69928602,
3.28596638,
4.48045074
],
[
8.33905063,
5.55068791,
2.1478343
],
[
7.73908238,
3.52676641,
3.03838295
],
[
4.97452234,
0.86210907,
1.48320251
],
[
3.03198623,
5.45745587,
3.65525327
],
[
7.5750158,
2.38840967,
5.19796517
],
[
4.9253541,
7.26289942,
5.07824962
],
[
7.69789671,
0.54218472,
1.03605559
],
[
4.78853839,
2.22063248,
3.71641406
],
[
7.48177153,
7.38545148,
5.72474954
],
[
1.51025257,
1.18410494,
2.80890878
],
[
0.96681138,
4.13609944,
1.67269661
],
[
2.79448127,
3.75872763,
5.84824381
],
[
0.02982725,
0.72219998,
4.44295711
],
[
2.05252538,
6.23675334,
7.554712
],
[
4.22498701,
2.07345978,
8.31313886
]
] |
[
true,
true,
true
] |
S28Ti4
|
S7Ti
|
A7B
|
[
"S",
"Ti"
] |
[
0.875,
0.125
] |
[
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,
22,
22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_104"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4234009195852486180006463
|
4234009195852486180006463277572341825166973797665005787050308178941496604786267093260133394282924459212408243132085724176133506715536562048374645868817689
| 2025-04-16T20:12:06
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -96.710746
|
[
[
1.58207935,
1.86113005,
0.99668801
],
[
-0.50522355,
-0.36754104,
-0.52334051
],
[
0.94332212,
-0.50811347,
-1.66854283
],
[
0.915931,
2.42532884,
0.35964788
],
[
-2.1451202,
2.86635202,
-0.81204781
],
[
2.86717474,
-0.30006137,
0.36677925
],
[
-1.86915124,
-0.10422461,
1.11905151
],
[
2.35309847,
2.15097204,
-1.51282643
],
[
2.99632729,
-2.83917974,
-1.28776029
],
[
1.34222253,
0.35085117,
-0.66313628
],
[
-3.44924559,
-0.258139,
-0.16223459
],
[
-0.36760903,
0.8985814,
1.60189645
],
[
-0.51582945,
-1.46051442,
-0.80626136
],
[
0.76191559,
-1.07113218,
2.09851432
],
[
-0.52997769,
-2.26983896,
-0.43021386
],
[
1.09601242,
-2.10829516,
0.96342132
],
[
-1.0403367,
4.06832783,
1.72572555
],
[
0.32459184,
-0.46205601,
0.24294034
],
[
0.51878964,
-1.4680373,
-0.11946991
],
[
0.28847409,
-0.45280584,
1.54868714
],
[
0.48956323,
-0.8380779,
-0.8870193
],
[
-0.4583636,
0.70769894,
-1.04304444
],
[
-0.14873425,
-0.40823371,
-1.92110609
],
[
-1.3884712,
0.11445247,
1.01535257
],
[
0.85955849,
-0.30020072,
-0.32979598
],
[
-1.50708229,
-1.68170927,
-1.27582909
],
[
0.45029785,
2.52906667,
-1.2862529
],
[
-0.21320348,
-1.09009875,
1.26188955
],
[
-2.33581887,
2.09727414,
0.22808106
],
[
0.84525989,
0.22301017,
0.35445165
],
[
-2.13269216,
-1.06591101,
0.45125924
],
[
-0.02775922,
-1.23887529,
0.39449584
]
] |
[] | null | null | null | null | null | null | 4.540013
| 2.229176
| null |
CO_3555531734224848727642038
|
3555531734224848727642038620061030604693281958221829775128799976079235643200245559319654979061586796216783436539349165523087728148328512418523524144508243
|
11903208275505346248892495811619004233801508558464940113549549177842853445939084526008269774957079231497657907183730631943465809338951368851712886900135003
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.45510885,
6.54296914,
6.97256041
],
[
1.32777506,
8.50584231,
7.1609765
],
[
5.53286562,
7.83185278,
0.52500501
],
[
6.59798876,
6.17081714,
3.95467142
],
[
8.30393265,
2.22666074,
0.59904478
],
[
2.16563002,
1.0219953,
1.06953924
],
[
0.26352084,
5.77645006,
7.61098606
],
[
3.19653312,
4.17159002,
6.40970792
],
[
1.19610797,
1.52908254,
3.87155789
],
[
2.53051093,
3.16145386,
4.67191041
],
[
7.83303884,
1.20562957,
3.17677826
],
[
3.39500762,
0.07999394,
4.47799713
],
[
8.50018778,
8.43009226,
1.51843085
],
[
4.7362084,
2.34664725,
3.66366915
],
[
6.35789537,
3.96783605,
5.93383402
],
[
3.45815017,
2.06521216,
6.86119412
],
[
8.65996173,
2.81400548,
4.6277154
],
[
1.76074246,
7.21548379,
2.5885816
],
[
8.09327798,
1.6916394,
6.56143858
],
[
4.90534854,
4.35288339,
8.51571283
],
[
1.08403742,
4.61528487,
3.20023387
],
[
3.95062606,
3.49896694,
2.04402845
],
[
8.0615113,
5.92702414,
1.55930227
],
[
2.94173062,
6.00355967,
5.00590939
],
[
8.6218645,
5.54767726,
5.14975358
],
[
4.83949356,
5.25218602,
3.77977204
],
[
1.91688974,
6.22267043,
8.06287249
],
[
2.61050601,
4.72612342,
0.43942923
],
[
5.11688681,
6.19710802,
6.86396964
],
[
8.51643918,
8.14694434,
4.93964011
],
[
1.21125242,
4.2546189,
6.43683075
],
[
4.45896968,
8.09969882,
2.54694669
]
] |
[
true,
true,
true
] |
Ba2Ca2Co2Cr2K2Li2Mo2Na2Ni2O2Pd2S2V4Zn4
|
BaCaCoCrKLiMoNaNiOPdSV2Zn2
|
A2B2CDEFGHIJKLMN
|
[
"Ba",
"Ca",
"Co",
"Cr",
"K",
"Li",
"Mo",
"Na",
"Ni",
"O",
"Pd",
"S",
"V",
"Zn"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.125
] |
[
23,
23,
23,
23,
56,
56,
8,
8,
28,
28,
11,
11,
16,
16,
19,
19,
30,
30,
30,
30,
24,
24,
20,
20,
3,
3,
27,
27,
42,
42,
46,
46
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1344"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4243669016581259465029813
|
4243669016581259465029813440938698081586109252700635935956416291307831622824485030117969262355719782777441823186345391136360655039551448703676969590993082
| 2025-04-16T17:38:31
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -128.849643
|
[
[
0.49506258,
1.2380235,
1.03179635
],
[
-0.26426579,
0.1487217,
0.43311969
],
[
-1.74274543,
2.30595459,
-4.03953617
],
[
-4.48813841,
0.9422784,
-0.7177356
],
[
-1.00771223,
-0.52433035,
0.09991405
],
[
-0.01083455,
-0.59548859,
1.13199916
],
[
2.96528163,
-1.7747689,
-2.647969
],
[
1.05450832,
0.22268633,
-0.64487898
],
[
1.27435246,
-1.06339068,
3.8762876
],
[
-0.92121226,
-2.34197962,
-1.17003264
],
[
3.56097946,
-0.24710589,
0.75302794
],
[
0.43153835,
1.60878172,
0.47474011
],
[
0.38201307,
-0.9592908,
-0.57070689
],
[
-0.12574547,
-1.00111889,
-0.80278726
],
[
-3.88769727,
1.84548848,
1.67996851
],
[
0.2061829,
-0.45610545,
-1.94716644
],
[
-0.80219227,
0.77085671,
0.41265425
],
[
-0.21012519,
0.08435433,
-0.44479807
],
[
-0.86298803,
0.91659587,
1.01294721
],
[
0.64188027,
1.16363407,
0.16886514
],
[
0.12235756,
-0.0092693,
0.33389859
],
[
1.37177523,
-0.59308155,
0.4734321
],
[
1.62260559,
-0.37937565,
0.49878055
],
[
-0.73470823,
-0.83671846,
0.2267001
],
[
-0.78002905,
1.0058969,
0.29810603
],
[
1.04313489,
0.52153407,
0.97092935
],
[
0.43245713,
0.11419832,
0.08749536
],
[
-1.4649267,
0.12287648,
0.1564278
],
[
3.30252007,
4.28514652,
-1.98731458
],
[
0.18063035,
-0.02274027,
0.15235985
],
[
-1.79015817,
-4.49438976,
0.66140933
],
[
0.00619919,
-1.99787385,
0.03806656
]
] |
[] | null | null | null | null | null | null | 5.763553
| 2.137674
| null |
CO_4013567331403430556051118
|
4013567331403430556051118520425145189488961476867390803965327820910391642305941526531058352523666308170144372017867064156976409067195304213890630503474926
|
694682046607736156307168396839030960346314439254797993385142015649366407657725186249487057146059497851284444354333658222746430101570332549142234505292046
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
1.65018911,
4.96410631,
1.77680536
],
[
2.72851779,
2.79749985,
3.70332987
],
[
5.35599319,
4.8196808,
8.49902935
],
[
4.1321815,
4.93527901,
5.72593622
],
[
4.07171063,
1.65528035,
7.42739052
],
[
6.83863822,
0.32695863,
6.08668122
],
[
4.36388348,
6.89301378,
3.40067402
],
[
5.22213666,
2.52131792,
5.17879182
],
[
6.12739195,
4.02842097,
1.26494949
],
[
1.41936168,
0.54478741,
8.2149716
],
[
6.14471026,
5.15704649,
5.88897971
],
[
2.95058694,
7.14001323,
8.62759999
],
[
1.69281253,
8.25425894,
1.92736025
],
[
5.03088062,
8.2116863,
8.27267566
],
[
2.69766587,
7.59492061,
4.3495239
],
[
1.55265079,
5.75609091,
5.36508826
],
[
0.67295175,
4.54728384,
3.98760138
],
[
8.47723985,
1.10172814,
6.16835692
],
[
6.93477145,
3.4673166,
4.70220995
],
[
8.68297593,
8.02976909,
7.237835
],
[
1.8877789,
0.92143093,
2.73355843
],
[
8.71831576,
1.60581872,
7.6476935
],
[
8.537012,
4.88424825,
4.09000451
],
[
6.83015291,
7.1367296,
6.26890924
],
[
0.99639426,
2.18692848,
1.24475419
],
[
3.65180614,
1.06359238,
1.2457397
],
[
6.83091587,
1.65467685,
8.67493528
],
[
0.2725895,
6.49054058,
8.43484127
],
[
8.22825168,
8.30771313,
3.79290965
],
[
7.29840839,
2.15828448,
3.10203995
],
[
7.41435622,
6.86040494,
4.36999904
],
[
2.18676823,
4.78317233,
7.78882474
]
] |
[
true,
true,
true
] |
H8Cr8Na8Ru8
|
CrHNaRu
|
ABCD
|
[
"Cr",
"H",
"Na",
"Ru"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
44,
44,
44,
44,
44,
44,
44,
44,
1,
1,
1,
1,
1,
1,
1,
1,
11,
11,
11,
11,
11,
11,
11,
11
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1646"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4243814266853877053633339
|
4243814266853877053633339946340499325842069474305182579823762849122432704990754821167187952814464052544961749849642695788219584050996929428435597830182965
| 2025-04-16T16:26:23
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -97.033814
|
[
[
1.03611247,
-0.31570236,
1.14074403
],
[
0.86827458,
0.04471282,
-3.86029516
],
[
-0.07822654,
-0.33568092,
-0.03016193
],
[
2.31388869,
1.16955831,
-0.86417211
],
[
-2.67308586,
2.92240619,
0.09420717
],
[
0.38746935,
0.35887107,
-0.44745278
],
[
-0.67907665,
-0.65147317,
-1.21246091
],
[
-4.65477241,
-1.9032036,
-3.97991024
],
[
-0.81355425,
-0.55143058,
-2.4072924
],
[
-1.2662117,
-2.50463209,
1.99050011
],
[
-0.08346217,
-1.16656324,
-4.49575209
],
[
5.78003379,
2.64980963,
4.82862671
],
[
2.34616748,
2.37334212,
0.09237431
],
[
-1.06776388,
-1.48192897,
1.3566389
],
[
0.83420373,
-1.00128924,
-0.81187832
],
[
-1.4956271,
0.63853896,
-0.9674818
],
[
-2.74982308,
2.54579917,
3.78837854
],
[
1.42802199,
5.19463757,
0.96275841
],
[
-1.17916942,
-0.56421516,
0.51640787
],
[
-0.34124408,
-0.89216229,
-0.25923132
],
[
-0.97081993,
0.24679984,
4.31127499
],
[
0.21453056,
0.6073013,
-0.78208464
],
[
0.86603464,
1.32005991,
1.71345328
],
[
0.5218723,
-0.0481558,
-0.19430982
],
[
-1.40907915,
-1.75205492,
1.26697239
],
[
0.05996519,
-2.9911709,
-1.10017402
],
[
0.63142364,
-1.66532698,
-0.20147546
],
[
0.34464426,
3.73835133,
0.81695582
],
[
-1.92900769,
-5.98881696,
-0.70376518
],
[
0.74154143,
1.34141961,
-0.28856384
],
[
0.07834541,
-0.13711338,
1.09037456
],
[
2.93839441,
-1.20068727,
-1.36320503
]
] |
[] | null | null | null | null | null | null | 7.984104
| 2.946791
| null |
CO_8776748377071210180915911
|
877674837707121018091591100341768063933593731149200355540740897399413157993882248469847713502414524508303082498498548346174041349404811148740519370007701
|
6250167900875985095045883164454929255298808935862413728268517265934866930136481399618248474228105247590018070171206580189169078071272519836303967731323278
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.02563827,
6.27875521,
7.1072782
],
[
7.38183081,
1.09446709,
3.5332425
],
[
5.1930237,
8.67480645,
4.09005485
],
[
0.55548082,
1.80416236,
5.54337731
],
[
7.04203808,
1.2866517,
5.73174686
],
[
0.40919525,
2.33765004,
2.07342969
],
[
3.31739531,
8.37093497,
6.2933332
],
[
1.42742635,
2.7600848,
7.95080616
],
[
4.71041446,
4.65847826,
4.10005702
],
[
6.21373368,
8.11822686,
6.43482286
],
[
3.67723189,
1.82326056,
3.11163952
],
[
2.93122386,
3.41719796,
0.31750022
],
[
6.78589542,
4.06723302,
0.0633211
],
[
6.96149643,
0.08972471,
0.32599961
],
[
8.66512178,
8.14573382,
5.33363204
],
[
2.59707316,
6.3890977,
4.85329803
],
[
4.60212095,
5.75133926,
6.05648129
],
[
3.33674185,
7.94144991,
2.44977876
],
[
0.65395458,
7.68013066,
0.98875383
],
[
1.50953898,
4.17699832,
4.15685503
],
[
3.54760903,
2.73075774,
5.08938822
],
[
5.45148674,
5.89013973,
1.92677971
],
[
8.07435121,
1.6364707,
7.74509745
],
[
5.38793552,
3.58600607,
6.83431091
],
[
5.39330431,
2.37902465,
0.80799409
],
[
2.67882507,
6.61048731,
8.21047146
],
[
6.93322775,
4.13809176,
3.25990069
],
[
2.48601575,
0.05459186,
8.63717756
],
[
2.71710463,
6.0163906,
1.93524795
],
[
8.66269448,
5.7950633,
2.8636102
],
[
4.65686188,
1.32295583,
7.20943142
],
[
6.81400817,
5.7736367,
5.76518219
]
] |
[
true,
true,
true
] |
Al32
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
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
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_198"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4250483226946035964375122
|
4250483226946035964375122148540552432371517481649230844864387483957010791802730098994856271147930898498601450166261007829829208417935324527897447982105769
| 2025-04-16T21:27:46
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -176.766622
|
[
[
-0.33299373,
-1.71212621,
0.02455287
],
[
0.26927657,
-0.05776735,
1.68795603
],
[
-0.8652766,
0.28366788,
-0.11525674
],
[
0.0387384,
0.95209246,
0.22949206
],
[
-0.39238414,
-0.0797798,
-0.01511832
],
[
0.00309351,
-0.02597486,
1.55236504
],
[
1.17745005,
1.16622395,
1.10491171
],
[
-0.08560634,
1.48172596,
-0.01549787
],
[
0.35947345,
-0.19058983,
0.24377523
],
[
0.70978062,
1.14537252,
-0.15860646
],
[
-0.11724631,
0.50125799,
0.81366846
],
[
0.39892537,
0.12408373,
0.08324121
],
[
0.21906575,
-1.29159618,
-1.36532739
],
[
-0.6027616,
1.13591735,
0.08472435
],
[
0.03729594,
1.67530362,
0.78101177
],
[
2.03795465,
2.0394619,
-0.15872722
],
[
0.4208864,
-1.20082283,
-0.13039586
],
[
-0.11922098,
1.55482135,
-1.33845672
],
[
0.0013193,
-0.24896288,
0.90865845
],
[
-0.10752943,
-0.6788706,
-0.54554578
],
[
0.37273321,
0.12766894,
-0.3811695
],
[
0.15336323,
-0.56882006,
-0.37344012
],
[
-0.67749913,
-0.88721787,
-0.16251489
],
[
-0.51668657,
0.10183103,
0.01791219
],
[
-0.4081951,
-0.99491546,
-0.24876808
],
[
-0.43929459,
0.1004635,
-1.30281937
],
[
-1.60525175,
-1.06328319,
1.62818298
],
[
-0.38766072,
-1.483901,
-1.65069951
],
[
0.56311641,
-0.95009585,
0.08179546
],
[
0.47326733,
-0.05415421,
-1.04054664
],
[
-0.73621054,
0.00193925,
-0.24990623
],
[
0.15807732,
-0.90295327,
0.01054888
]
] |
[] | null | null | null | null | null | null | 2.887535
| 1.286779
| null |
CO_9510822989439615456179049
|
9510822989439615456179049202549287351173144710742032458650444470862614643249870286363050687492490845025395687508473916052597450952903938066790524088407272
|
11896751157235845861367266746372596488643240787417004540093945310746588111431224243150052886070548107509393294092480846279664758550964092983835894846548146
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.04899963,
0.41292073,
0.26165568
],
[
1.88681662,
0.44640702,
2.05443885
],
[
0.13083162,
0.18807052,
4.25788616
],
[
1.74649834,
8.19017698,
6.54281971
],
[
1.1393499,
4.16643163,
0.018392
],
[
2.14518515,
4.24080747,
2.47009902
],
[
8.03754415,
4.00755247,
4.2655998
],
[
1.93487307,
4.21042512,
6.11419846
],
[
4.26496787,
0.59350086,
6.93141275
],
[
6.38719277,
8.69815452,
2.5139055
],
[
4.00046645,
8.63123844,
4.12618923
],
[
7.17613116,
8.32472177,
7.00592306
],
[
4.06666031,
5.05268086,
0.4600567
],
[
7.07400091,
3.97105834,
0.52568859
],
[
5.159264,
3.98857518,
3.88313992
],
[
6.68406631,
4.27080878,
6.74615612
],
[
8.47761737,
2.50315754,
2.23072995
],
[
2.59816295,
1.69782536,
8.77711754
],
[
0.14490582,
2.27874838,
6.72846284
],
[
2.47626218,
2.17324853,
4.51644961
],
[
8.67512457,
6.41391186,
1.98446459
],
[
2.71395106,
7.48534213,
0.33336961
],
[
0.09721342,
6.23427534,
7.45503889
],
[
1.68879498,
6.45249053,
4.42735814
],
[
4.5832497,
2.53460794,
2.04691898
],
[
6.23124955,
1.3657629,
0.06067574
],
[
4.44665038,
3.52172744,
6.52036211
],
[
6.45263406,
1.76306346,
5.47368422
],
[
4.09706748,
6.50226227,
2.84420726
],
[
6.00308315,
6.93312118,
0.54381571
],
[
4.57017202,
6.54714474,
6.5132401
],
[
6.86101284,
6.99977969,
4.56654326
]
] |
[
true,
true,
true
] |
Mo16Sc16
|
MoSc
|
AB
|
[
"Mo",
"Sc"
] |
[
0.5,
0.5
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
42,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1215"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4221596122540963042385199
|
4221596122540963042385199094087604260178569220751931956939980950306505299692478909178181770785529762310956789219323579307090999302222713732454652521278133
| 2025-04-16T21:29:37
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -27.917117
|
[
[
2.90951464,
-2.39837023,
-0.49118282
],
[
-1.58267951,
2.18672772,
0.39157509
],
[
-0.080505,
2.37423261,
-2.31566464
],
[
0.4044263,
0.28796785,
0.6370126
],
[
-1.01171639,
5.15761331,
3.15654049
],
[
0.7766082,
-0.20314543,
0.09995005
],
[
-1.04271651,
-1.53226454,
1.58384404
],
[
-0.37293174,
-5.8727613,
-3.06207481
]
] |
[] | null | null | null | null | null | null | 6.633604
| 3.333332
| null |
CO_7558761746078314604095507
|
7558761746078314604095507616478121800621129550772957017774458309293674609639553307458699697858747041867364813516571004321278469128845545760416865841180639
|
9956909262557780509544331161799856904768446237548152677150799568767074594479236527652037707002110319688508299028273015448945827245064151935787116370980748
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
6.12386685,
7.46809712,
5.27917262
],
[
5.1804881,
0.08950075,
5.53755488
],
[
0.43982074,
5.54622561,
7.7153663
],
[
6.31264542,
5.60590554,
2.09656339
],
[
0.03349782,
0.94136178,
7.32261314
],
[
7.4481139,
3.22598188,
8.75430741
],
[
0.59635294,
4.26883882,
0.94592291
],
[
0.26521422,
8.0540885,
6.34849934
]
] |
[
true,
true,
true
] |
ClCuFMgMnPScTi
|
ClCuFMgMnPScTi
|
ABCDEFGH
|
[
"Cl",
"Cu",
"F",
"Mg",
"Mn",
"P",
"Sc",
"Ti"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
21,
9,
12,
29,
25,
17,
22,
15
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_763"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4231351119411115235881783
|
4231351119411115235881783469824776072045851102259219655743038147264022625390646362957410976349346651821692498068112508779652038006679164894815935322426840
| 2025-04-16T20:53:37
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -25.58618
|
[
[
0.20901674,
-0.22597245,
0.01666664
],
[
1.50812727,
1.02435269,
-1.25770408
],
[
-0.29385952,
-0.08374581,
1.00520431
],
[
-0.23059211,
-0.0982683,
0.37038805
],
[
0.03857234,
0.88021885,
-0.28165326
],
[
0.93615232,
-3.23685049,
-0.18938664
],
[
-1.02756997,
2.10597046,
-0.10648169
],
[
-1.13984707,
-0.36570494,
0.44296668
]
] |
[] | null | null | null | null | null | null | 3.374826
| 1.492862
| null |
CO_6604922885319925371774355
|
660492288531992537177435569064871538606811144981807955664219894904256793147003640113694110250403596852097257457308091510320609023662057894981635236601560
|
7948382902260812207277719031290375740840300022341020039558189143979197546729653802293874256310453691171456044947387186214410659830489722924777046793979088
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.65769225,
3.62228645,
5.4996979
],
[
5.74502491,
2.3419411,
1.2860122
],
[
0.19666126,
2.04789534,
7.18286105
],
[
6.9321069,
3.48025674,
8.15973796
],
[
1.5492158,
8.74852079,
0.51814382
],
[
6.81297839,
5.48901716,
0.84766862
],
[
5.9173862,
7.19359159,
0.88594378
],
[
3.3889343,
2.27649083,
2.01993475
]
] |
[
true,
true,
true
] |
AuCoMgNaPdRhSTi
|
AuCoMgNaPdRhSTi
|
ABCDEFGH
|
[
"Au",
"Co",
"Mg",
"Na",
"Pd",
"Rh",
"S",
"Ti"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
11,
46,
12,
16,
27,
22,
45,
79
] | 8
| 8
| 3
|
[
1,
1,
1
] |
[
"hme21_test_513"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4233719894219592440129308
|
4233719894219592440129308108869804253759218555561676130970153639335995560802732140232609517779207520072301202163731839648926943673699291940482598633209676
| 2025-04-16T21:27:46
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -106.180863
|
[
[
0.45391482,
-0.35277173,
-0.0427926
],
[
0.6217797,
1.71854484,
-0.13059091
],
[
-0.26726204,
-0.48785921,
-0.55369966
],
[
-0.34356016,
0.50964477,
0.08356414
],
[
-1.84296117,
-2.03602783,
1.78256333
],
[
0.6379077,
-0.55026529,
2.76332285
],
[
0.31610395,
0.26750128,
0.51966725
],
[
-0.73966301,
0.17293342,
0.01673739
],
[
-1.70994452,
1.78792412,
1.66083206
],
[
-1.87676669,
1.20531321,
1.13754008
],
[
-0.07272325,
-1.01721045,
0.8570985
],
[
1.56700227,
2.05008443,
-1.23974268
],
[
1.23707932,
-0.14493412,
0.20875105
],
[
-0.33090595,
-0.97714158,
-1.47243811
],
[
1.99794143,
-0.90981637,
-0.55325289
],
[
2.18276958,
1.89621734,
-1.02974805
],
[
0.69771896,
-0.17826799,
-0.6728679
],
[
-0.73119884,
0.56388119,
0.18881187
],
[
-1.90238834,
-2.04133315,
1.3512301
],
[
-1.10924549,
-0.28143538,
-2.06276253
],
[
2.12527731,
-1.89684292,
-0.06851614
],
[
0.77384602,
1.3060901,
-0.81653317
],
[
-0.51764322,
-0.82118177,
-0.63890847
],
[
0.82421123,
0.10384235,
-0.05047274
],
[
-1.98746263,
-0.88571719,
0.03040106
],
[
0.50866355,
-0.12108272,
0.32519656
],
[
0.13305264,
-0.59037357,
-0.02844276
],
[
-0.19992703,
-0.59860891,
-0.14625815
],
[
-0.49526642,
-0.03552973,
0.19914453
],
[
0.97021749,
3.00918054,
-1.50580738
],
[
-1.11463703,
-1.02812536,
0.08965358
],
[
0.19406984,
0.36336766,
-0.20168021
]
] |
[] | null | null | null | null | null | null | 3.501992
| 1.671523
| null |
CO_8951266769532883735847528
|
8951266769532883735847528243444678948762837562970530373244430036680167356111060075990874690672679999396352931146426729893772675560434569968515322706272976
|
8439725242272542408358936324992346141704822510154191240500573306258981959012527581857564057340435892444139695580996555685188920208442636709960058509652115
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
6.36283824,
7.76625388,
0.98811161
],
[
5.23711848,
1.43148482,
0.85149988
],
[
8.24705244,
3.73680366,
4.6620112
],
[
2.58238332,
6.93951826,
1.80251887
],
[
2.73560496,
2.74647877,
8.59375458
],
[
2.08425149,
5.34330834,
8.30565798
],
[
8.61732194,
7.22857309,
7.13059116
],
[
0.1163169,
4.49901593,
7.06319689
],
[
8.51463941,
1.72296969,
0.32635548
],
[
3.73037007,
8.33966628,
4.50221746
],
[
8.37856439,
1.21989305,
6.2705676
],
[
2.55022337,
7.2739091,
6.9824561
],
[
2.27900306,
4.82559713,
5.71762497
],
[
0.66983057,
4.5215148,
1.68115464
],
[
5.7404989,
7.41752361,
3.59977112
],
[
4.37064003,
3.97363058,
7.36581578
],
[
2.26931109,
4.97467564,
3.39771221
],
[
6.2658405,
7.20109843,
6.51992598
],
[
7.79391378,
5.70046594,
2.98624119
],
[
6.45272258,
0.84992908,
5.08755711
],
[
1.1684611,
0.39426666,
8.13319144
],
[
1.59342216,
2.35455449,
6.17635938
],
[
5.27838872,
5.15188291,
5.09683064
],
[
6.155226,
2.96778073,
2.76100106
],
[
7.07132571,
3.10849748,
7.4293487
],
[
7.44073185,
5.64611054,
0.01783408
],
[
4.20000918,
1.57386064,
6.60247315
],
[
3.25910455,
1.87219349,
2.62622413
],
[
4.64523541,
5.46879573,
0.8629647
],
[
8.60292374,
7.79380043,
2.42510602
],
[
4.12832332,
8.37223992,
8.71345024
],
[
1.05840284,
7.1837069,
4.92047442
]
] |
[
true,
true,
true
] |
Mg16Pd16
|
MgPd
|
AB
|
[
"Mg",
"Pd"
] |
[
0.5,
0.5
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2483"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4248966696326448695458923
|
4248966696326448695458923283740843192232647326166265786640934980062616559292096606630802005591477766848691300252527452643705646638905305603535827935826770
| 2025-04-16T18:07:53
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -21.932974
|
[
[
0.76454393,
0.19978691,
1.6949544
],
[
-0.0258091,
-0.01071568,
-0.11223534
],
[
-0.30804669,
-7.66934582,
1.47361295
],
[
-1.12192533,
-1.36932049,
1.50946508
],
[
0.08999192,
-0.08123543,
-0.23873291
],
[
-1.2390125,
8.57163251,
-0.84306534
],
[
0.14317423,
0.64674938,
-2.04389529
],
[
1.69708353,
-0.28755138,
-1.44010355
]
] |
[] | null | null | null | null | null | null | 8.701655
| 3.186265
| null |
CO_7488897049047100729919634
|
748889704904710072991963457037076742925285041636818511856505898542652255021406584246568968653166132160719435349149993273765830190606148251710248136186434
|
12334710023079839093640845872084702319851782190815793590117626602184690866346832882964233581712391494505753026722266910852958662477855873255548825407217809
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.23434722,
3.22907006,
3.93685239
],
[
2.77057906,
2.68498014,
7.96819267
],
[
6.29444851,
3.05474919,
0.47325511
],
[
6.08851742,
8.27257191,
7.60233663
],
[
1.16959656,
3.39125776,
4.04800079
],
[
6.19020503,
4.91292516,
0.22275634
],
[
3.96025256,
3.09069209,
1.31024652
],
[
4.49205372,
6.56375368,
0.83835963
]
] |
[
true,
true,
true
] |
CoCuIrKRhS2V
|
CoCuIrKRhS2V
|
A2BCDEFG
|
[
"Co",
"Cu",
"Ir",
"K",
"Rh",
"S",
"V"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.25,
0.125
] |
[
19,
29,
16,
16,
27,
45,
23,
77
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1536"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4261570100201871583725423
|
4261570100201871583725423084430860613817059356609020092590169836818650804529725293613297743812778134464381617798139725662292121681651049682356422261660000
| 2025-04-16T17:18:32
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -73.236744
|
[
[
-0.0982311,
-0.48996668,
0.05819746
],
[
-0.58002148,
-0.14378292,
-0.35334907
],
[
-0.00812498,
0.12985519,
0.03586247
],
[
1.27338528,
-1.07662683,
0.33038015
],
[
-0.96779747,
1.37080285,
-0.83774877
],
[
1.92844333,
-1.90274341,
0.68163108
],
[
0.58731028,
1.17137309,
0.71480951
],
[
0.06821621,
-0.7351467,
0.10984016
],
[
-1.16572032,
1.04058664,
0.5534216
],
[
0.22196572,
0.43714269,
0.44285708
],
[
0.61964975,
1.96685142,
-4.56665312
],
[
-2.56049812,
1.44847819,
1.50438046
],
[
-1.44427593,
0.73138086,
-1.7283322
],
[
1.58675069,
-4.73014042,
5.47619599
],
[
-0.409017,
0.95621066,
-0.17355755
],
[
0.94796514,
-0.17427462,
-2.24793527
]
] |
[] | null | null | null | null | null | null | 7.408153
| 2.115631
| null |
CO_1275093814628656414438299
|
12750938146286564144382991883654225930542762157297014568270294848271046828620993900931873160383238121931659685932707019801323893601999243224992774700380944
|
5816546436648518510994088603599275592350688979033089698158577326468251188305836424079194836838726981822655036810149806366345973030818304959336957006583344
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
6.80444534,
2.55145583,
3.32391983
],
[
1.60757828,
4.07091741,
1.85890145
],
[
2.03152551,
5.56030146,
5.75204686
],
[
4.3898372,
4.17094797,
2.07302914
],
[
4.15678431,
6.64155471,
1.29876187
],
[
6.62366019,
6.49352606,
5.33798944
],
[
4.95022311,
5.04092785,
6.60864722
],
[
3.57300398,
4.18827094,
3.93745373
],
[
6.75070452,
4.20170002,
5.31878557
],
[
0.96710033,
6.61579646,
1.16866575
],
[
4.39229602,
3.01535864,
5.94793087
],
[
4.88247074,
0.05527823,
5.02501692
],
[
5.68311226,
1.53258798,
1.4516173
],
[
4.33588575,
1.88788663,
0.1328383
],
[
2.53935423,
0.54646935,
3.48162066
],
[
6.31201837,
6.42702081,
3.28277481
]
] |
[
true,
true,
true
] |
CAgAl2AuCr2FNPPb2PtSSiSn
|
AgAl2AuCCr2FNPPb2PtSSiSn
|
A2B2C2DEFGHIJKLM
|
[
"Ag",
"Al",
"Au",
"C",
"Cr",
"F",
"N",
"P",
"Pb",
"Pt",
"S",
"Si",
"Sn"
] |
[
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
47,
82,
82,
24,
24,
6,
15,
9,
78,
16,
13,
13,
14,
7,
50,
79
] | 16
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2004"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4281585253937716611827529
|
4281585253937716611827529857792262012080212532693335949736347478449255202502494280131456659937995223496729394929074931249276297373446380153751717842153748
| 2025-04-16T18:28:24
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -138.797753
|
[
[
-2.27027837,
-0.88636372,
1.24512803
],
[
0.36509828,
0.08372179,
-0.08310083
],
[
-0.55773133,
-3.84168158,
0.64651837
],
[
0.41665596,
2.14938692,
-0.22763461
],
[
1.33067728,
-1.06891699,
1.66409755
],
[
-2.87509467,
-1.08147463,
1.7831601
],
[
-2.2842016,
-0.57843905,
-0.37066257
],
[
-2.47506608,
0.24061989,
2.73529596
],
[
-2.21147498,
1.00090528,
2.54803378
],
[
2.72413339,
0.76721493,
-1.63395871
],
[
1.48195754,
0.1585484,
-0.12154825
],
[
-1.17473428,
-2.96165536,
-2.16454966
],
[
0.48610491,
-0.0956234,
-0.91393449
],
[
2.06956895,
1.07445948,
-0.80531421
],
[
-0.12055457,
2.46937678,
2.81836457
],
[
0.58651686,
-0.36460409,
-3.82307861
],
[
-0.13620199,
0.2094,
0.42421044
],
[
3.02782263,
-0.95756623,
-2.97888906
],
[
1.02723837,
0.53368815,
-0.72920301
],
[
-0.79375732,
-1.1021036,
-1.36089109
],
[
-1.13533671,
2.30316862,
1.12455948
],
[
-5.01411248,
0.53930807,
-3.07029628
],
[
2.28016734,
0.87029494,
-1.41977161
],
[
-0.42612643,
-0.32214957,
0.42931437
],
[
0.06446224,
1.04265199,
0.86995009
],
[
-1.8909254,
-1.39034403,
0.62362885
],
[
2.127477,
-0.86207515,
-2.15770325
],
[
5.49115213,
0.16490528,
3.63867069
],
[
0.38938469,
1.26522265,
-0.21982099
],
[
-1.97560811,
-0.51818167,
1.33962622
],
[
0.98561113,
-0.610567,
1.72795614
],
[
0.48717564,
1.7688729,
-1.53815741
]
] |
[] | null | null | null | null | null | null | 6.589376
| 2.709076
| null |
CO_1113348099011601434095168
|
11133480990116014340951688445658826730407578217805155677212542949361893697651510906446679974155289419502684354405752374244890975887940245957002605638836730
|
11329258324006531810193443889344935621323408134847845661242195531395506005207584468206955403069310451447176540874829494692720819608481901634934332292940812
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.61551803,
2.85772538,
8.24909422
],
[
7.98583042,
6.99563374,
6.92316706
],
[
2.73932683,
6.81682822,
4.69130578
],
[
8.34280251,
3.96322045,
5.04751377
],
[
0.97526185,
0.72992867,
6.88558446
],
[
4.84738223,
1.62497702,
7.92457758
],
[
3.81609474,
2.19130982,
4.98810708
],
[
0.28568874,
7.57489682,
1.28878438
],
[
4.85127069,
0.3700114,
5.74125816
],
[
5.85613732,
3.00529944,
4.17355092
],
[
1.31115345,
1.5414652,
1.44495314
],
[
6.81399682,
4.89679802,
2.87100352
],
[
3.26203557,
1.14190481,
0.13344373
],
[
8.59134012,
6.29829684,
2.14675789
],
[
3.15367879,
0.11754926,
4.67785481
],
[
3.11481271,
8.70561472,
2.7565941
],
[
4.53798875,
6.54866793,
2.02151928
],
[
6.12953458,
8.58602237,
4.52773376
],
[
1.50864674,
3.46079888,
0.90533986
],
[
8.62558338,
1.79222965,
5.21363392
],
[
3.75252214,
4.14248393,
5.52167035
],
[
3.62245796,
4.76416107,
8.4130713
],
[
1.48868034,
3.59222151,
6.94757246
],
[
5.75040761,
7.64396354,
7.80542708
],
[
5.7516074,
6.11039502,
4.53601368
],
[
5.58754451,
0.57505307,
1.84587691
],
[
1.72434891,
6.78824766,
8.36544852
],
[
5.49800645,
4.3821668,
0.792913
],
[
2.53392163,
6.12653395,
2.39255711
],
[
8.65197238,
1.83152526,
2.13572814
],
[
3.44979492,
3.63546418,
2.38531744
],
[
6.42465138,
3.18860538,
7.04662684
]
] |
[
true,
true,
true
] |
Ag2Au2Ba2Cl4Cr2F4In2Mn2Mo2N4P2Pd2Rh2
|
AgAuBaCl2CrF2InMnMoN2PPdRh
|
A2B2C2DEFGHIJKLM
|
[
"Ag",
"Au",
"Ba",
"Cl",
"Cr",
"F",
"In",
"Mn",
"Mo",
"N",
"P",
"Pd",
"Rh"
] |
[
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625
] |
[
17,
17,
17,
17,
46,
46,
15,
15,
42,
42,
7,
7,
7,
7,
9,
9,
9,
9,
25,
25,
45,
45,
47,
47,
56,
56,
49,
49,
24,
24,
79,
79
] | 32
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2029"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4281581107577814308883186
|
4281581107577814308883186748508795839705233103330343254042951497676228143922671130679613693303181156194659639139371612643695391840003215985844367312482711
| 2025-04-16T21:52:07
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -129.482442
|
[
[
0.19242429,
-0.25187284,
-0.87597278
],
[
0.1894008,
1.67901242,
-1.08020077
],
[
5.34334788,
3.92842436,
6.94251379
],
[
-0.30611891,
4.03589324,
-0.34294284
],
[
1.55960362,
-5.61839446,
1.61776037
],
[
2.2645494,
-1.4182824,
-0.58507357
],
[
2.1978312,
-2.32205553,
1.67822301
],
[
-1.89763353,
0.24312518,
3.35159807
],
[
-1.25157043,
-2.06461769,
1.88525001
],
[
-1.13926832,
-0.31393091,
-0.84351063
],
[
-0.51258648,
4.04922118,
-3.00135613
],
[
-0.22538934,
1.69562552,
-1.79777255
],
[
-0.65254979,
1.42949924,
-2.70770676
],
[
-1.44453012,
1.94357624,
-1.21401793
],
[
1.82375577,
0.30296798,
-2.24471603
],
[
-0.17845588,
2.63465469,
0.49712292
],
[
1.50452194,
-1.1812103,
0.22333103
],
[
-1.58855858,
-0.37068172,
-0.58388764
],
[
-1.77723782,
-5.34730413,
3.08862556
],
[
2.29540632,
-1.49673374,
8.02700067
],
[
2.19175946,
1.77073225,
1.70685828
],
[
-0.38929149,
-1.23884194,
-0.35603851
],
[
-1.82365601,
0.62177021,
-0.38946891
],
[
-0.10443454,
0.42978934,
-1.41617765
],
[
0.86712752,
-1.85792025,
-1.50921041
],
[
-3.50443697,
-1.1035924,
-5.73464929
],
[
0.67670818,
-1.21354743,
3.40097109
],
[
0.04376323,
0.69579971,
-0.58637656
],
[
-0.21328178,
-3.44148942,
2.28053158
],
[
2.57121186,
4.42364784,
-2.60029347
],
[
1.08617623,
1.47108081,
0.76192301
],
[
-7.79858775,
-2.11434502,
-7.59233693
]
] |
[] | null | null | null | null | null | null | 11.087471
| 3.746683
| null |
CO_7523575150141317646360806
|
7523575150141317646360806323602588777012290817955712138836532440357632456236438178787924775939910319372833737445595657079903886875565376958102041367054067
|
574155726607946509931860354967586308033243555004633155977415408674515333553223016133452594317221682376308336254099290884961320531678245190638408105426111
|
[
[
8.4,
0,
0
],
[
0,
8.4,
0
],
[
0,
0,
8.4
]
] |
[
[
1.17290468,
0.96852706,
0.20768597
],
[
5.80698157,
2.73549049,
6.22292605
],
[
1.91944183,
3.7547428,
0.21324433
],
[
0.83392697,
3.03510967,
3.9274069
],
[
6.92317811,
0.49067953,
8.1251788
],
[
0.24218569,
4.2332971,
1.90332223
],
[
6.09945412,
6.74509676,
7.05611004
],
[
6.28124028,
8.25398045,
1.95864656
],
[
1.77300724,
5.99911595,
3.92062297
],
[
6.62005873,
0.11364923,
5.0915618
],
[
0.95564784,
7.97553103,
5.8948743
],
[
6.9845753,
4.412447,
6.76360104
],
[
7.51168656,
6.79993793,
8.35125278
],
[
8.03107561,
1.70841938,
1.73831372
],
[
4.14073355,
4.14497454,
5.45084039
],
[
3.64962133,
6.05266948,
5.98467139
],
[
3.62768221,
5.56274796,
0.01352434
],
[
4.73996821,
0.62570634,
7.19545529
],
[
1.35729476,
6.13535462,
7.28184736
],
[
3.41561312,
2.88598086,
6.82284162
],
[
2.52601944,
7.93884034,
2.73643768
],
[
0.31302566,
7.29487567,
1.87054585
],
[
7.0011564,
5.36908999,
2.38152986
],
[
4.00772198,
4.84568246,
2.8380618
],
[
2.60678006,
7.66586747,
0.51017316
],
[
2.52606329,
2.73294092,
5.26384068
],
[
7.18810378,
5.02290264,
4.59418025
],
[
6.04598014,
3.14828556,
0.6861745
],
[
0.33640194,
1.01907607,
3.73373944
],
[
7.15629398,
1.96961285,
7.2591524
],
[
3.56029716,
1.84322166,
1.02838714
],
[
0.6458786,
2.91614602,
7.3738492
]
] |
[
true,
true,
true
] |
AlAu2Cl3CoCr2Fe2In2MgN2Na2OP2RhRu3SScSi2SnZn2
|
AlAu2Cl3CoCr2Fe2In2MgN2Na2OP2RhRu3SScSi2SnZn2
|
A3B3C2D2E2F2G2H2I2J2K2LMNOPQRS
|
[
"Al",
"Au",
"Cl",
"Co",
"Cr",
"Fe",
"In",
"Mg",
"N",
"Na",
"O",
"P",
"Rh",
"Ru",
"S",
"Sc",
"Si",
"Sn",
"Zn"
] |
[
0.03125,
0.0625,
0.09375,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.0625,
0.0625,
0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625
] |
[
30,
30,
44,
44,
44,
14,
14,
79,
79,
49,
49,
7,
7,
13,
15,
15,
26,
26,
21,
27,
11,
11,
17,
17,
17,
16,
45,
24,
24,
8,
50,
12
] | 32
| 19
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1732"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4270833385960752539976289
|
4270833385960752539976289237214983909163496032996129638229677696744027059821857494060613089661566292767941163677925553416227405588138705835734382431895935
| 2025-04-16T21:37:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -216.828504
|
[
[
0.56129615,
-0.81441838,
-1.17233168
],
[
2.45916925,
-0.58045806,
1.14633721
],
[
-0.72303091,
0.75965495,
0.59472763
],
[
0.2870567,
1.21982123,
2.52830594
],
[
-1.01912071,
-0.92557124,
-0.32248284
],
[
0.09771076,
-1.34141691,
-0.45672823
],
[
-1.55306738,
-0.28761271,
0.48855687
],
[
0.66133966,
-1.01058002,
0.05978094
],
[
-1.43927576,
-0.23167819,
1.42348152
],
[
-1.36957152,
-1.29160889,
-3.66117932
],
[
0.50412612,
2.12159061,
-0.1761523
],
[
0.4234782,
1.13078684,
3.12429189
],
[
0.85947882,
-0.85436984,
0.0646375
],
[
1.32260859,
1.83952153,
-0.09884788
],
[
1.08121501,
-1.32808223,
0.0950131
],
[
0.38895524,
0.20922805,
-0.24089139
],
[
-0.95013022,
-0.25459409,
1.26336012
],
[
-0.77058658,
0.66623713,
1.59794195
],
[
-0.50776957,
-0.18739546,
0.89075338
],
[
-1.40874015,
1.17403305,
-0.58665184
],
[
-1.00359824,
0.70277704,
-2.58003103
],
[
-1.26715347,
0.97849041,
1.03145328
],
[
-0.04609593,
-0.31307433,
0.13692736
],
[
2.31643044,
0.02330475,
0.79263241
],
[
6.85871929,
6.11920976,
-0.41679608
],
[
-3.26425216,
-0.76611332,
-0.92447271
],
[
-0.14198954,
0.34391349,
-0.67484308
],
[
0.1967984,
0.80410698,
-0.10347129
],
[
2.04081704,
-0.49528967,
1.6647876
],
[
-0.04393414,
-1.45998535,
-2.64833641
],
[
0.53430818,
1.68169609,
-1.35557323
],
[
-5.08519158,
-7.63212322,
-1.48419936
]
] |
[] | null | null | null | null | null | null | 9.290389
| 2.404552
| null |
CO_1015733461504437454748843
|
10157334615044374547488439629705657130015707700457250293772669864592453759550724861757853546897802467289045721365111325147357447905902509951018749951258388
|
7768068150035739728018727781540863384119056221283291645198632647925777104195571943970522170046990914659169261103690037146216410121917404673266121247916417
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
1.05663976,
4.9539145,
5.49164282
],
[
4.12569995,
1.32367523,
1.96656821
],
[
8.7532133,
8.38357318,
6.35677275
],
[
4.37206026,
7.71766468,
8.4977882
],
[
7.79705212,
5.45138801,
0.85691707
],
[
6.86628756,
4.5116522,
3.72753814
],
[
2.31202902,
8.38333945,
7.47435797
],
[
4.18626481,
4.68964487,
1.84751054
],
[
2.45744506,
7.25420388,
1.30240176
],
[
7.10603758,
0.4171706,
0.95314613
],
[
5.31165052,
6.69585928,
3.22842555
],
[
7.7424732,
1.0575202,
3.0482305
],
[
6.49484396,
3.81412777,
6.48846748
],
[
1.20914015,
1.75047409,
4.00289138
],
[
0.77792229,
7.98686583,
3.86236488
],
[
8.79713085,
2.7024507,
0.02639094
],
[
7.95348638,
7.05859361,
2.5040261
],
[
5.47450279,
2.05190049,
3.80039748
],
[
4.01232938,
5.60038169,
5.08945448
],
[
0.08805095,
5.7302542,
7.5619045
],
[
3.3081121,
8.34282372,
3.92518993
],
[
0.67338726,
4.86399681,
3.00202338
],
[
7.47051061,
6.54559365,
5.16098924
],
[
2.37900318,
5.62388587,
7.57642591
],
[
6.47283234,
7.45188875,
7.56567522
],
[
2.37384374,
1.66202802,
0.81056034
],
[
4.06517698,
3.16024852,
5.6042551
],
[
2.23327324,
1.64315351,
6.40760349
],
[
4.17553453,
8.12734534,
5.90279598
],
[
1.87712149,
4.58887713,
1.17858682
],
[
3.51338592,
3.04886877,
8.20892943
],
[
5.36355864,
5.80663556,
7.36976847
]
] |
[
true,
true,
true
] |
Cr16Ru16
|
CrRu
|
AB
|
[
"Cr",
"Ru"
] |
[
0.5,
0.5
] |
[
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2474"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4288598879918770255872787
|
4288598879918770255872787035137709913993642347433296511791949733902721048669779840984157714495100386952112274771945584236467504505891352695138741917878609
| 2025-04-16T17:42:15
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -134.074537
|
[
[
-1.56915914,
-1.89353686,
-1.47476937
],
[
-0.20229851,
-0.13196246,
-0.71396198
],
[
-2.06953929,
0.2714539,
1.01927551
],
[
7.24635798,
3.5990816,
-1.07482162
],
[
0.88247448,
-0.06364649,
-0.54030402
],
[
1.92182494,
-2.03626235,
0.2061371
],
[
2.58706666,
-3.13067042,
-1.38694915
],
[
0.31068497,
1.56688037,
0.43922064
],
[
-1.59123526,
-1.55148611,
1.34094012
],
[
-1.54912246,
5.60904404,
0.63791012
],
[
-2.42434486,
0.10978325,
-1.45098853
],
[
0.99805053,
-0.17587453,
-1.0478134
],
[
0.04153784,
1.32395577,
0.08166837
],
[
0.23849565,
3.80719541,
-1.59955505
],
[
-0.96165576,
1.67316425,
-0.07752921
],
[
0.57225004,
1.84033923,
0.94912695
],
[
-1.16922041,
3.27042545,
0.41274655
],
[
-3.99046877,
-5.00591241,
-0.04506993
],
[
0.12346369,
-0.69105592,
-0.47457809
],
[
-4.11163242,
-7.24186431,
2.60363011
],
[
-0.23302757,
-0.85688084,
0.53738049
],
[
0.5322945,
-0.56028322,
0.42871931
],
[
2.85015107,
7.62514226,
-0.99513707
],
[
0.16446608,
-7.75247827,
-1.38953582
],
[
1.51839151,
2.16149913,
2.67655651
],
[
-0.71036547,
-0.33526501,
0.87971135
],
[
0.67781487,
-1.50632728,
-0.34194447
],
[
0.92306411,
1.00894149,
0.065913
],
[
-1.13375809,
-0.09945951,
-0.66377686
],
[
-1.80834293,
0.66523269,
-1.81678056
],
[
3.04224331,
1.25461103,
-0.12330217
],
[
-1.10646131,
-2.75378386,
2.93788119
]
] |
[] | null | null | null | null | null | null | 8.725194
| 3.221244
| null |
CO_8649851733250629339094328
|
8649851733250629339094328847740450510294930876169224665145009459889818311360035112089020949015881129643987282586836404917230591636279340896486506103996371
|
11474948238674633585729795449075910937802552189484819482244141896921695278566906866348128278602808031639406194069892599732415748242162846069262203159732031
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.13186184,
6.17748982,
2.174656
],
[
4.68394573,
6.0646997,
5.31055087
],
[
1.95234318,
0.56712128,
3.68745546
],
[
7.6901403,
2.74966982,
5.06846982
],
[
2.14702602,
2.30718831,
0.72521363
],
[
3.58298028,
0.6695898,
2.01918746
],
[
8.33183023,
3.04333524,
0.26301774
],
[
2.63996779,
3.53144924,
2.69050566
],
[
0.71729064,
2.07123778,
4.49664054
],
[
3.74936989,
2.2445485,
8.20639389
],
[
2.66505985,
5.92637478,
7.79492076
],
[
0.85266034,
8.23719002,
8.48708995
],
[
2.4931537,
8.13657618,
5.31659401
],
[
8.46450739,
7.82933703,
5.73643083
],
[
1.60101392,
2.9678381,
6.78729656
],
[
2.19348219,
6.12216326,
1.23446514
],
[
7.2208921,
5.04593223,
1.08561006
],
[
3.36599965,
1.83922878,
5.42946958
],
[
5.95042466,
8.14743732,
0.69641625
],
[
6.34166386,
1.47904495,
5.35616752
],
[
8.54251033,
4.76953611,
4.33892272
],
[
5.48180829,
3.75434013,
8.73809165
],
[
4.83572135,
3.50043417,
5.19755025
],
[
3.50342458,
0.27601438,
7.57945162
],
[
0.61925459,
8.37755811,
2.20226503
],
[
6.13214738,
3.28686908,
2.39749356
],
[
2.41017841,
6.3165747,
4.04510462
],
[
4.843641,
5.8747986,
2.19028102
],
[
7.23637121,
0.92410842,
2.59853044
],
[
7.25596617,
6.90235392,
4.23401123
],
[
4.92098323,
5.72140545,
7.82890161
],
[
8.24238008,
5.93855469,
6.88284476
]
] |
[
true,
true,
true
] |
AuBa3CaCl2CrCuFeK2MgNiO3PPb2Pd2PtRu2SSc3Si2Sn
|
AuBa3CaCl2CrCuFeK2MgNiO3PPb2Pd2PtRu2SSc3Si2Sn
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
|
[
"Au",
"Ba",
"Ca",
"Cl",
"Cr",
"Cu",
"Fe",
"K",
"Mg",
"Ni",
"O",
"P",
"Pb",
"Pd",
"Pt",
"Ru",
"S",
"Sc",
"Si",
"Sn"
] |
[
0.03125,
0.09375,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.09375,
0.03125,
0.0625,
0.0625,
0.03125,
0.0625,
0.03125,
0.09375,
0.0625,
0.03125
] |
[
14,
14,
8,
8,
8,
56,
56,
56,
21,
21,
21,
50,
26,
17,
17,
44,
44,
46,
46,
19,
19,
16,
79,
78,
12,
29,
15,
82,
82,
28,
24,
20
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1461"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4307636151877554235779173
|
4307636151877554235779173053598441627893497128925208548269132105573356942820384440156215508552665672917009595456884705938423838477443683206857738041332767
| 2025-04-16T17:26:14
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -128.525675
|
[
[
-0.80036905,
-2.02211204,
1.48391141
],
[
2.5389712,
-1.72472475,
-0.98654899
],
[
2.59082851,
1.05342615,
1.83074627
],
[
-0.4126881,
0.46428321,
0.12045103
],
[
-0.60029984,
0.0254345,
-0.76769434
],
[
-3.54692136,
1.81681627,
-1.82272392
],
[
-0.57670335,
0.92572002,
0.89050104
],
[
2.34644549,
-2.50083152,
-1.01022726
],
[
3.08564478,
-0.53623577,
4.31214975
],
[
-1.10462453,
0.10843484,
1.97196548
],
[
1.01492742,
0.08754612,
-0.37345366
],
[
0.3655334,
-1.18558421,
-0.29925602
],
[
0.89706341,
0.74977603,
0.4314864
],
[
-2.92768092,
-2.76037485,
-0.42873294
],
[
-0.16251341,
2.32340187,
0.64447584
],
[
-0.28738339,
-4.62979796,
-6.08819846
],
[
-2.19725269,
-0.68136709,
1.94838801
],
[
-2.02756914,
4.46038166,
4.62881521
],
[
1.91911938,
-0.83415787,
1.37344944
],
[
1.88534793,
0.96986115,
-0.58349763
],
[
1.56663569,
1.26324047,
-0.77420305
],
[
-1.97451426,
-0.39695242,
-0.56768029
],
[
-0.67488709,
1.09090787,
0.46231229
],
[
1.39943292,
0.31395294,
-2.47483436
],
[
0.2031641,
-0.61792,
-2.35546189
],
[
-1.49506125,
0.50886373,
0.52982963
],
[
-0.12211426,
0.93802749,
-0.13527961
],
[
1.59936522,
0.08901803,
-0.94527856
],
[
-3.17854893,
1.2380269,
-0.02840914
],
[
2.02532812,
-0.41193172,
0.03527556
],
[
-1.09782819,
-0.22250612,
-0.19452296
],
[
-0.2508478,
0.0973771,
-0.82775427
]
] |
[] | null | null | null | null | null | null | 7.654004
| 2.588429
| null |
CO_1524610584483114066638539
|
1524610584483114066638539644502299096373069630399094503266057172406832531679102003637568196053386603046944983007084643824140618108432331143485447776789658
|
8875486475692315847272989848748092503293945027253269990849873502701077038744870533594753359471605697862643184608115264667088639718063932535947034048438606
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.35230034,
7.32696298,
2.36229171
],
[
5.90072419,
0.93971143,
1.56604888
],
[
3.86380623,
4.21869158,
4.71097546
],
[
2.17494438,
5.40202388,
3.19953163
],
[
5.1554316,
0.01730318,
4.1065574
],
[
3.76747721,
3.45105094,
1.8064097
],
[
0.66025705,
6.16687562,
0.07806049
],
[
0.18863099,
7.05674878,
5.28318701
],
[
5.49553717,
2.86261642,
2.52395836
],
[
4.9641174,
2.50582913,
7.93852154
],
[
2.75256027,
7.02265714,
1.45015561
],
[
6.07108946,
4.58766106,
0.93597645
],
[
7.9831627,
0.60781292,
8.29431838
],
[
2.30937793,
3.11313631,
3.70872128
],
[
6.22134973,
6.84919655,
0.49077864
],
[
2.7718313,
6.47863911,
5.94005034
],
[
8.77309558,
3.44707827,
8.54957849
],
[
2.25789714,
7.95566763,
7.36743542
],
[
4.57690262,
6.06692108,
7.37059893
],
[
0.83955854,
0.82743637,
4.23540524
],
[
0.85071712,
0.56993094,
1.38636854
],
[
5.96584974,
0.09326337,
7.06701688
],
[
6.68832551,
4.90771811,
5.69315921
],
[
1.61512023,
3.45564463,
6.65761483
],
[
5.91258501,
2.46299178,
5.82560449
],
[
3.63668694,
0.72718562,
1.71183989
],
[
7.96399164,
2.34994452,
2.31848602
],
[
8.59378115,
4.56131394,
4.02179615
],
[
7.48177936,
8.59491213,
4.7944981
],
[
2.30905277,
4.56272775,
0.2097722
],
[
7.86384799,
6.99423525,
7.40032163
],
[
4.83821061,
5.81611149,
2.99496138
]
] |
[
true,
true,
true
] |
Au8Co8Fe8Pt8
|
AuCoFePt
|
ABCD
|
[
"Au",
"Co",
"Fe",
"Pt"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
26,
26,
26,
26,
26,
26,
26,
26,
79,
79,
79,
79,
79,
79,
79,
79,
78,
78,
78,
78,
78,
78,
78,
78
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2247"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4299972428956997158550201
|
4299972428956997158550201915536047843845050195074489267564144565605170799006642858525610574868234890550970910334672385129527646352577739475878749699787911
| 2025-04-17T18:06:06
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -212.160539
|
[
[
1.80263202,
-1.06505577,
-9.84622381
],
[
9.22558347,
-4.14050114,
-6.50546253
],
[
-4.88579535,
0.08384653,
-2.90290505
],
[
-11.62347414,
5.75837632,
4.52496043
],
[
1.38878837,
3.0512075,
0.94276264
],
[
-1.44345191,
1.31263015,
-0.25852571
],
[
-11.83042524,
-5.11674182,
3.0868096
],
[
-1.00073113,
1.47246363,
9.77492242
],
[
-3.80747259,
-1.96057831,
-0.59063802
],
[
-10.51330041,
-5.95568637,
-5.44451706
],
[
5.03265519,
6.94402593,
6.98751597
],
[
10.31015731,
5.61094665,
5.49439164
],
[
-0.01876172,
-0.30216852,
-0.03973755
],
[
0.02452704,
0.20081847,
0.13846759
],
[
-3.90334335,
-3.87510096,
-2.86992966
],
[
4.92279528,
3.04634788,
2.06818748
],
[
1.62195997,
2.56399052,
-1.38642423
],
[
0.63942813,
1.38568776,
-4.07943032
],
[
0.24861099,
0.52819879,
0.35480844
],
[
-0.43225611,
-2.86750264,
0.245486
],
[
5.12203311,
2.25796619,
1.92046753
],
[
-0.3453254,
-0.06495164,
1.37755435
],
[
2.19678323,
-2.95228614,
3.83861571
],
[
2.45275794,
0.75284086,
-1.59976852
],
[
-2.36306842,
-4.78778285,
-6.26225287
],
[
-1.18067845,
-0.96458882,
1.57819004
],
[
0.32751769,
-0.12189898,
0.52314125
],
[
12.13907239,
4.74659387,
-2.97683627
],
[
0.63622743,
3.86086605,
-0.87192712
],
[
-0.49463018,
-3.93256227,
3.66912639
],
[
-0.50059729,
-5.64514311,
-1.64545331
],
[
-3.74821784,
0.17574226,
0.75462453
]
] |
[] | null | null | null | null | null | null | 13.738243
| 6.099377
| null |
CO_5302300182769294852478677
|
5302300182769294852478677681924206727039991104871586232445992614031094592403095093987893989297298203481613477351020917921397636410835641877882364197390781
|
8626604399567935324409899937185576737168702980833157536337255847332638864362249081460744714299503539695755870157866701907354281848959342694959943265014744
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
3.34251166,
0.67771537,
0.48248218
],
[
4.79204686,
3.52202963,
0.90482894
],
[
7.73746714,
1.30729931,
3.81859227
],
[
5.84245112,
3.01240808,
0.28397204
],
[
7.46067379,
5.04698374,
7.11335882
],
[
0.94329849,
8.32463113,
8.2299624
],
[
6.72804537,
6.13223354,
3.98284806
],
[
3.44725753,
0.46399065,
8.0625644
],
[
1.2591744,
5.67438441,
1.04402223
],
[
7.81152953,
8.10125606,
1.79306706
],
[
1.8449787,
7.14639411,
2.43050078
],
[
6.77880368,
7.52185518,
1.25183828
],
[
1.72070738,
4.65025062,
4.12383382
],
[
1.66702598,
3.69989902,
3.54185348
],
[
1.99599708,
5.20556142,
7.71413887
],
[
1.15729161,
4.48820495,
7.31666355
],
[
6.15960585,
7.40877157,
6.33514605
],
[
6.4055149,
0.41916266,
8.02424797
],
[
8.40465824,
1.22239357,
8.40471007
],
[
8.18718393,
6.58366738,
7.81881918
],
[
6.96097706,
1.56645368,
2.80601033
],
[
4.02847526,
0.75315082,
3.85232461
],
[
6.80779229,
2.26264324,
1.76650874
],
[
3.68508219,
0.40951117,
5.59049982
],
[
1.28886569,
6.83216846,
1.49336563
],
[
2.18789903,
8.75725215,
1.71881926
],
[
3.55352721,
8.51334422,
4.24845538
],
[
5.48886114,
5.62468157,
4.25277257
],
[
8.10769397,
4.90055887,
1.03322639
],
[
6.12542075,
0.6425283,
5.99491666
],
[
8.48981496,
2.95682816,
0.42600351
],
[
7.98938703,
6.97178865,
6.13963768
]
] |
[
true,
true,
true
] |
N28Ru4
|
N7Ru
|
A7B
|
[
"N",
"Ru"
] |
[
0.875,
0.125
] |
[
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,
44,
44,
44,
44
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_207"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4309358052786438038648787
|
4309358052786438038648787623307675754529964921582022436798086253281443092956634350754410004994906141470046227490454378518861110480255603141416347340980009
| 2025-04-16T18:54:19
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -118.987675
|
[
[
-0.26260615,
-0.67844312,
0.70407183
],
[
-0.28324541,
0.56788461,
-1.21891954
],
[
-1.39508047,
-0.90012328,
0.57517258
],
[
-0.34422659,
0.8504308,
0.23497526
],
[
0.05020261,
-0.53041631,
-0.59626529
],
[
0.6020095,
-0.15137777,
-0.30222068
],
[
0.17666528,
0.034363,
-0.52658491
],
[
0.49972447,
-1.00630621,
0.64600181
],
[
2.51596439,
-1.48758356,
3.66549834
],
[
-2.73193084,
-1.08513139,
3.43286465
],
[
0.73134689,
-0.40070134,
0.3336326
],
[
2.49484158,
1.28079703,
0.44904734
],
[
-0.81152966,
0.87264717,
0.19695009
],
[
2.06039457,
-0.03837376,
-0.52458721
],
[
0.65043461,
-0.68039579,
0.53665689
],
[
-0.43845102,
-0.50892341,
-0.46169216
],
[
0.34293178,
0.40320014,
0.27637446
],
[
0.88594919,
-0.65495479,
0.33207404
],
[
-0.04444138,
-0.1255332,
-0.0613117
],
[
2.53479047,
1.164336,
-3.25041613
],
[
-1.05917794,
-2.80416214,
0.85033355
],
[
0.6801248,
-0.63790083,
-0.60080602
],
[
-1.22887476,
0.10252522,
0.72689089
],
[
-1.54850527,
3.20322462,
-3.19776836
],
[
-0.01820414,
-0.0017665,
0.04902427
],
[
0.08663162,
-0.22190223,
-0.48257038
],
[
-0.04371012,
-0.01115498,
-0.37893018
],
[
-0.76315342,
0.68821185,
0.7526062
],
[
-2.31072294,
0.96343962,
2.12458326
],
[
-0.33951297,
0.50627813,
-0.78599017
],
[
0.10337762,
-0.84668223,
-0.62016277
],
[
-0.79201632,
2.13449465,
-2.87853255
]
] |
[] | null | null | null | null | null | null | 4.783747
| 1.702463
| null |
CO_1288118355756365634651123
|
128811835575636563465112398213726179143307903901122019791143932804600521067325923140575298108251779949717401763230883678218399613168592517300676471012024
|
9508643174096968266936192786911241932704998240233517236675062832980631217620494724778886510031855103108097048056798777385817384952512303624823027526336807
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
6.50251694,
2.03803732,
6.68453799
],
[
7.63526702,
5.07373997,
7.92691205
],
[
5.0226191,
8.458703,
6.46345242
],
[
3.11794868,
7.84557954,
0.74756502
],
[
2.67694363,
1.84160011,
4.52680342
],
[
6.98377328,
6.68051296,
5.40084697
],
[
6.18680938,
0.64085102,
4.12644258
],
[
7.7531073,
2.71090908,
0.17633396
],
[
0.66517396,
6.36015547,
0.53148225
],
[
4.74261744,
1.27085103,
2.00330715
],
[
0.35903217,
7.06962705,
3.40832571
],
[
1.1181053,
2.99638918,
6.7594369
],
[
3.06627147,
3.88388449,
6.64167354
],
[
6.22642794,
1.2270412,
1.77994766
],
[
8.20057823,
0.6683285,
7.26652027
],
[
4.43710406,
3.49847916,
2.74660998
],
[
8.39662842,
1.36768773,
1.96289588
],
[
8.24119982,
4.36762207,
0.90304491
],
[
1.21766964,
8.18112856,
5.99212671
],
[
4.71836006,
2.16578842,
0.04875077
],
[
1.3105327,
0.92017781,
8.00541588
],
[
8.6675453,
1.46079032,
3.907948
],
[
3.12091296,
4.57241532,
4.77858436
],
[
8.4863775,
7.4384083,
7.81368676
],
[
3.05780077,
5.18233707,
2.01474469
],
[
1.94609254,
5.60773048,
7.22680429
],
[
5.47295373,
3.8861511,
4.4580257
],
[
6.59462426,
4.74329513,
1.85988185
],
[
2.44589893,
2.23260426,
0.93298454
],
[
7.66269011,
8.36986841,
1.40908293
],
[
4.16725276,
5.62132639,
8.14309373
],
[
8.1991646,
3.61797964,
5.35273112
]
] |
[
true,
true,
true
] |
H6Al2Fe2In2Mo2Ni4Pd2Rh2Sc4Sn6
|
AlFeH3InMoNi2PdRhSc2Sn3
|
A3B3C2D2EFGHIJ
|
[
"Al",
"Fe",
"H",
"In",
"Mo",
"Ni",
"Pd",
"Rh",
"Sc",
"Sn"
] |
[
0.0625,
0.0625,
0.1875,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.1875
] |
[
50,
50,
50,
50,
50,
50,
26,
26,
45,
45,
42,
42,
1,
1,
1,
1,
1,
1,
13,
13,
46,
46,
28,
28,
28,
28,
49,
49,
21,
21,
21,
21
] | 32
| 10
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1976"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4300537709545068035121767
|
4300537709545068035121767349569675828907799600960971362054636299687431893285071836391959533155649954724236203067353444307415226929958724666782259046265231
| 2025-04-16T21:21:36
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -120.37397
|
[
[
-0.26198769,
0.09424229,
0.8136106
],
[
-0.0582179,
-0.44437719,
-0.69113411
],
[
1.19966806,
0.51108587,
-0.65711383
],
[
-2.23692425,
0.14584599,
-0.83267554
],
[
0.09753128,
-1.0096111,
-0.24774798
],
[
3.89570795,
-2.74972852,
-0.15827418
],
[
-0.54849214,
0.79443454,
0.63981392
],
[
-0.17019593,
1.34739902,
-1.66590363
],
[
-3.55564099,
0.37369516,
0.33101529
],
[
0.00430145,
-1.76937235,
3.11289232
],
[
-0.24116527,
0.19770438,
0.45428937
],
[
0.52998502,
0.7576017,
-0.64706006
],
[
-0.34931663,
2.75962264,
-0.34655017
],
[
2.76900217,
0.6592183,
0.34489665
],
[
-2.03414638,
-0.86561665,
1.2387887
],
[
-3.91932149,
-2.50188061,
2.25053784
],
[
-0.92789021,
3.47010783,
0.63994561
],
[
-0.53628051,
-2.76387066,
3.17254641
],
[
-0.31933029,
0.89080231,
0.74299395
],
[
-1.69558406,
0.37491035,
-2.20832551
],
[
2.22237013,
1.28711768,
0.15560457
],
[
2.19967455,
1.59270732,
-0.28076764
],
[
4.17157136,
-0.19545225,
-2.22382086
],
[
-0.15440741,
1.07917991,
0.26009516
],
[
2.81340987,
-0.32326216,
-0.14057717
],
[
0.74004205,
-1.11125132,
-1.57528444
],
[
1.80366539,
-0.7331867,
-0.38543051
],
[
-0.93302117,
-2.7691091,
-1.27628575
],
[
-3.02459261,
1.75191474,
0.03212036
],
[
-1.12749648,
-0.33435086,
0.99412731
],
[
-0.88000999,
0.19774739,
0.44276102
],
[
0.52709215,
-0.71426801,
-2.28908772
]
] |
[] | null | null | null | null | null | null | 5.165792
| 2.453306
| null |
CO_1121519519950479264561862
|
11215195199504792645618622236158501751384329994953672732142252212898124539056733310320573134903903113344791154959695745686008014155550562518743312523245676
|
1820061581421520521512618123711140258531919163713203349496535235518980842920009884785107735006186903873949584379408506276044034503728343660047137720161079
|
[
[
8,
0,
0
],
[
0,
8,
0
],
[
0,
0,
8
]
] |
[
[
2.11797896,
1.0740672,
7.5942784
],
[
6.2133896,
3.58809128,
1.70541624
],
[
0.63116,
2.08565424,
2.08547128
],
[
6.87190136,
0.89649584,
3.25553984
],
[
2.96490984,
3.67930144,
0.51658008
],
[
0.49067584,
7.55388736,
2.42945856
],
[
2.62856952,
3.21285296,
5.70117336
],
[
3.95271288,
6.91274696,
0.89462536
],
[
0.91024696,
4.806672,
1.43847176
],
[
2.3314968,
3.59221704,
3.08798752
],
[
7.87043736,
2.89858008,
7.26980672
],
[
3.21495584,
7.81462544,
5.95498256
],
[
5.9770796,
0.3481488,
0.46241304
],
[
1.24764152,
0.87103296,
4.54532104
],
[
6.91016992,
0.50662912,
5.73803088
],
[
4.8617676,
4.8419876,
7.40071744
],
[
5.48278472,
4.05064816,
4.8615632
],
[
6.69085872,
6.38328,
1.19276312
],
[
4.61641384,
1.70352496,
7.20199752
],
[
2.05410816,
6.05059176,
7.70587272
],
[
7.35217256,
3.0676208,
3.74175888
],
[
6.91110936,
5.65159904,
7.29187384
],
[
0.21215592,
4.9122424,
5.61419792
],
[
5.20516696,
6.54463656,
5.81624592
],
[
4.46194552,
4.74510384,
2.7419224
],
[
3.68585464,
1.95129048,
2.12048808
],
[
0.19319344,
0.64107912,
0.4439544
],
[
4.55698856,
1.87577904,
4.55145552
],
[
2.8118636,
5.8207424,
2.44237752
],
[
4.77164616,
7.63480088,
3.1472624
],
[
2.94889376,
5.8433988,
4.88323232
],
[
6.84975088,
6.44067272,
4.16276008
]
] |
[
true,
true,
true
] |
AlAuClCoCrCu3KLi2MgNa2Ni2PdPt3Ru2Sc2SiSn4TiV2
|
AlAuClCoCrCu3KLi2MgNa2Ni2PdPt3Ru2Sc2SiSn4TiV2
|
A4B3C3D2E2F2G2H2I2JKLMNOPQRS
|
[
"Al",
"Au",
"Cl",
"Co",
"Cr",
"Cu",
"K",
"Li",
"Mg",
"Na",
"Ni",
"Pd",
"Pt",
"Ru",
"Sc",
"Si",
"Sn",
"Ti",
"V"
] |
[
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.03125,
0.09375,
0.0625,
0.0625,
0.03125,
0.125,
0.03125,
0.0625
] |
[
3,
3,
29,
29,
29,
23,
23,
78,
78,
78,
19,
44,
44,
50,
50,
50,
50,
21,
21,
11,
11,
27,
79,
28,
28,
13,
17,
12,
14,
24,
22,
46
] | 32
| 19
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2327"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4295793608075097475703567
|
4295793608075097475703567381528994749036788188026218403204392788999323899083797422684174603515493863574106456551399910188486814327676267707199458312442335
| 2025-04-16T20:48:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -116.051119
|
[
[
2.3279624,
0.60088837,
-5.29095805
],
[
-0.34851378,
0.4140216,
-0.66796655
],
[
-0.15819013,
-0.16500517,
0.3286391
],
[
-2.18087,
-0.14114705,
-1.17663895
],
[
1.29633312,
3.63188065,
7.32906265
],
[
2.77642938,
-0.68429828,
-5.45061271
],
[
-0.66566614,
0.71342556,
0.08274642
],
[
3.73199658,
2.41082996,
-1.50812232
],
[
-0.34213255,
-0.5241409,
1.0131591
],
[
-2.23575382,
1.0051593,
-2.60327173
],
[
-2.27033128,
-3.48833119,
-1.72589814
],
[
0.2139705,
-0.36332524,
2.04295362
],
[
0.76675735,
-0.69378563,
0.36616546
],
[
4.07832794,
0.32065296,
1.86893287
],
[
-5.87114109,
-1.6967736,
-1.82886273
],
[
3.16785904,
2.2154936,
1.38346698
],
[
-1.06099994,
-0.10614203,
0.85336129
],
[
-2.22832791,
-0.11589274,
3.43987409
],
[
4.70757392,
2.91282291,
0.32193565
],
[
-2.42352081,
-1.88820529,
2.36098966
],
[
-2.24732884,
2.14438018,
-3.57075318
],
[
0.12763605,
0.20233621,
0.97191687
],
[
0.41492328,
1.86069123,
2.57989973
],
[
0.43587725,
-3.19421517,
2.85506938
],
[
0.23453402,
0.2282717,
0.55557809
],
[
-0.30043202,
-2.62928111,
-5.21784352
],
[
-3.05492696,
3.34078531,
0.32469978
],
[
2.82859379,
-0.11004955,
2.20912153
],
[
0.88644097,
-0.92274541,
3.83819059
],
[
0.33102447,
-1.04154226,
2.86716398
],
[
-1.01617493,
-3.27905034,
-7.81301204
],
[
-1.92192988,
-0.95770858,
-0.73898693
]
] |
[] | null | null | null | null | null | null | 8.533929
| 3.680536
| null |
CO_8177277815896947025312156
|
8177277815896947025312156544652211315207821718348243124736090661909682585750596020648385169289683234941340842329399231154826592525090253781541463167253043
|
9654750597687040184402706101933164163345497696121066321760543602570473575069005961741846822246423089027703268568300127504544792366521172290954129540383411
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.81410785,
3.99261359,
4.92568516
],
[
5.90667695,
3.87866714,
2.25422155
],
[
7.34137562,
0.2624541,
4.15434738
],
[
5.88680444,
6.40783176,
0.32449789
],
[
6.96467024,
7.87193669,
7.25110496
],
[
2.00394427,
7.39786238,
7.52554026
],
[
6.12722132,
1.79735002,
0.16042611
],
[
0.70403775,
3.16763858,
2.0383257
],
[
1.47946911,
1.11440886,
2.2447715
],
[
1.28049583,
3.9705483,
4.41413491
],
[
3.70275426,
7.43861149,
5.26093146
],
[
4.16375573,
4.84255754,
3.59279994
],
[
4.47170038,
3.50737411,
0.28039158
],
[
1.83027548,
1.87710248,
7.28742687
],
[
0.34301564,
2.13808232,
6.7330589
],
[
2.30266326,
6.52806792,
4.46993686
],
[
5.18564341,
7.04239114,
3.83154473
],
[
5.93834472,
3.58852745,
4.19354637
],
[
7.97514775,
2.87309414,
6.41631443
],
[
1.98410406,
3.85855782,
1.32125488
],
[
1.08113896,
4.87416574,
0.19589231
],
[
2.4174414,
1.50570156,
6.27624369
],
[
0.57254683,
0.34146587,
3.67033049
],
[
0.90009911,
6.12009402,
8.61135704
],
[
2.38530582,
6.49928409,
1.70190038
],
[
0.6028007,
0.9654209,
4.96860109
],
[
3.22570072,
6.45882239,
6.91223764
],
[
4.80437646,
6.39373143,
8.44994814
],
[
0.7738067,
4.3499566,
3.20645838
],
[
1.51399151,
8.15739074,
6.00116009
],
[
6.80294217,
7.39987917,
6.23490023
],
[
0.11364162,
4.17840966,
5.89070882
]
] |
[
true,
true,
true
] |
O32
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2368"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4333664395239715790366989
|
4333664395239715790366989948905560647362898185685006216230073726657640885854940605230379843006649888471247274333652533739782381113588452762171019626954591
| 2025-04-17T18:48:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -167.450712
|
[
[
1.22793725,
-0.67116829,
-0.12278338
],
[
-3.12531912,
-1.20836541,
-0.58801914
],
[
-0.39352195,
2.90368115,
0.33261884
],
[
0.93655611,
0.10605462,
-1.99741317
],
[
0.36792881,
-0.0421987,
-1.87569828
],
[
0.40542866,
-0.67045499,
-0.2409843
],
[
2.2725641,
-3.08790749,
-2.84896326
],
[
-0.39975995,
-0.39489605,
-1.68032957
],
[
-0.58509403,
-1.34090744,
1.30488339
],
[
0.56652271,
-0.20812511,
-0.94696975
],
[
-1.23114666,
0.50216013,
2.22266801
],
[
0.26824078,
0.05721922,
0.136557
],
[
-0.22878377,
1.30448424,
1.90014406
],
[
-0.16904387,
0.87892504,
-0.89549694
],
[
-0.08068814,
0.10367537,
-0.57544318
],
[
-0.11716536,
0.01851702,
0.80852835
],
[
-0.00542258,
0.19523608,
-0.49211339
],
[
-1.32331078,
-1.7862368,
0.50774464
],
[
0.66377292,
-1.82891809,
0.57315675
],
[
-0.46644464,
0.76188667,
-0.59017628
],
[
1.33604148,
1.83515774,
0.10574957
],
[
0.50474043,
-1.02070076,
0.47696995
],
[
3.30284942,
-0.30021482,
0.71246314
],
[
-0.67443107,
-0.8357453,
0.80259067
],
[
-0.53867763,
-0.05968094,
-0.50595603
],
[
0.02215352,
0.00887866,
0.11816809
],
[
1.72787539,
0.61353453,
-2.52905745
],
[
0.41397291,
0.62368123,
-0.07833393
],
[
0.52736496,
-1.24671889,
0.02887297
],
[
0.51578977,
0.28986208,
-0.32013647
],
[
-2.673753,
-0.48329219,
0.96053188
],
[
-3.04717665,
4.98257748,
5.29622721
]
] |
[] | null | null | null | null | null | null | 7.884249
| 1.934178
| null |
CO_3135033771599744476223262
|
3135033771599744476223262767249812111569523544025857566188644796071054218365024629899664720022762308450514634685843698011868797816221270978442112756558733
|
8112035449144712989842316808239741958060470781022226726267614829842073388147179657542013498818039316085026585581695320915347313058060562717411851508576040
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
8.48294946,
7.56968168,
8.07357883
],
[
2.6762017,
7.54932622,
5.80884498
],
[
7.85743534,
2.05963419,
1.7925651
],
[
1.55104356,
3.17920733,
8.89111379
],
[
1.78616055,
5.09912876,
4.89179522
],
[
5.90790974,
4.3399026,
2.3336984
],
[
2.3225532,
1.75648502,
2.71797979
],
[
4.53417422,
2.76950546,
4.08607003
],
[
8.64055553,
6.48251868,
3.06695066
],
[
0.1369969,
5.85565772,
6.12592605
],
[
1.01848991,
3.36930387,
9.90173448
],
[
4.64656764,
8.74087887,
1.56453264
],
[
7.44874583,
2.55803354,
8.60978694
],
[
3.27258809,
3.15962117,
6.15841125
],
[
6.73758351,
6.33459614,
9.69031518
],
[
2.18741679,
7.96248904,
3.29601835
],
[
7.67479434,
8.33523407,
1.85761611
],
[
6.75112143,
1.56140714,
6.69186373
],
[
7.35198077,
3.60526047,
0.89389925
],
[
1.73263649,
7.73659779,
7.42172482
],
[
6.91245342,
5.17335579,
3.71600891
],
[
1.9956017,
1.97454453,
0.97845563
],
[
4.27425865,
7.15799964,
6.03161592
],
[
6.31397589,
2.22951062,
2.74486326
],
[
6.09575991,
8.56747874,
6.95524861
],
[
5.64214244,
3.86177994,
16.2259027
],
[
7.81721107,
1.74540538,
5.06693299
],
[
5.54531058,
5.25401369,
5.23327605
],
[
2.70084725,
1.49696307,
8.06107526
],
[
4.67595542,
3.76329686,
9.697424
],
[
3.52973509,
5.01747321,
3.68473618
],
[
1.37884384,
3.33370875,
3.73003453
]
] |
[
true,
true,
true
] |
C2AuBa2Cu2FeInIrLiMgMnNNaNiO7PtRhRu2SScTi2Zn
|
AuBa2C2Cu2FeInIrLiMgMnNNaNiO7PtRhRu2SScTi2Zn
|
A7B2C2D2E2F2GHIJKLMNOPQRSTU
|
[
"Au",
"Ba",
"C",
"Cu",
"Fe",
"In",
"Ir",
"Li",
"Mg",
"Mn",
"N",
"Na",
"Ni",
"O",
"Pt",
"Rh",
"Ru",
"S",
"Sc",
"Ti",
"Zn"
] |
[
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.21875,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125
] |
[
25,
22,
22,
6,
6,
26,
44,
44,
21,
28,
7,
56,
56,
29,
29,
78,
16,
8,
8,
8,
8,
8,
8,
8,
3,
30,
49,
12,
11,
79,
45,
77
] | 32
| 21
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2277"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4335275160912821092602499
|
4335275160912821092602499351529959455001364383571428833957489220777422390831333071183348528764907962858339351037117189974592693346207981515336297155966182
| 2025-04-16T16:06:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -183.638564
|
[
[
1.10283919,
2.00007938,
1.8131692
],
[
1.19140411,
1.14907166,
2.19239089
],
[
3.59688783,
3.36126446,
-5.79984351
],
[
-1.20964776,
-4.03654794,
1.7046197
],
[
6.54292627,
9.95705365,
1.93585312
],
[
5.95191414,
6.13885328,
-6.30335732
],
[
-1.19498561,
-2.09434636,
-2.44106314
],
[
2.05802017,
-0.7454082,
1.347589
],
[
1.42789137,
-1.53959412,
1.94999645
],
[
-1.14840201,
3.00166032,
-4.41895441
],
[
-0.95540092,
-0.16565356,
-1.40329986
],
[
3.57149063,
3.201905,
-6.07652988
],
[
-1.25849059,
-0.31901558,
0.22339355
],
[
1.4141436,
-0.57511535,
-2.12352045
],
[
-5.4012558,
-9.61290649,
-2.19569998
],
[
0.47898626,
-1.10692257,
-1.42530293
],
[
2.18033256,
-0.15388703,
3.26707049
],
[
-0.26652396,
-0.2390433,
1.21558258
],
[
-2.77415893,
1.71683489,
-0.90197495
],
[
-4.61101224,
-3.44199958,
11.64099584
],
[
-6.32873571,
-5.45719323,
6.58605946
],
[
5.70376063,
-4.09035177,
-9.16636235
],
[
0.9555457,
-0.04059107,
0.42529664
],
[
-5.96169223,
4.90269926,
2.08939645
],
[
0.16955066,
2.45791377,
-1.69768717
],
[
0.045806,
0.48457201,
-0.1218063
],
[
0.09792123,
-0.2714974,
0.09004491
],
[
0.25767596,
-0.22477023,
0.98490088
],
[
-1.33964823,
0.39407036,
-0.83757781
],
[
-3.19382773,
-3.74470605,
5.82910924
],
[
0.26407177,
-0.89212026,
0.81584463
],
[
-1.36738636,
-0.01430796,
0.80166705
]
] |
[] | null | null | null | null | null | null | 12.985437
| 4.720191
| null |
CO_3926432968035041234146524
|
3926432968035041234146524605399280346843412946625633301772020258480621881786229692259927699484523006067165181269112543966430455543573676404357075758774999
|
44172982722122145249031416109582889708017433700100424785021239644282707485959600289519853281230957532173785528423190508313703502750941546409964522566284
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
5.73219874,
2.89997919,
0.67713316
],
[
8.18920036,
3.74581126,
0.46071617
],
[
2.466871,
0.42385165,
2.01797939
],
[
0.75618374,
0.061677,
7.54857682
],
[
8.34777337,
4.82274478,
7.80026482
],
[
3.40858153,
4.5408785,
3.0625276
],
[
0.02424356,
4.83559146,
1.42909642
],
[
1.63606538,
4.97808608,
5.02778892
],
[
2.86918157,
4.30172371,
0.27094355
],
[
0.38927909,
1.05717797,
6.26011522
],
[
5.81095548,
4.76582084,
6.39775444
],
[
3.36644854,
4.45739087,
6.20622587
],
[
0.89740394,
5.93616822,
0.02722562
],
[
7.09677223,
3.5480339,
2.07320133
],
[
7.5995421,
3.5104711,
7.40438679
],
[
5.25165775,
7.07132853,
2.79935867
],
[
2.10727343,
0.47603239,
8.57801921
],
[
6.95974884,
3.32204506,
4.60732809
],
[
5.16051668,
4.7203684,
2.08461704
],
[
2.15979993,
7.82806455,
3.38441928
],
[
2.65800286,
3.46266527,
3.8637911
],
[
3.18198954,
7.5145877,
1.7203318
],
[
0.46855486,
7.2170919,
6.23816072
],
[
0.9910692,
0.81074972,
2.76559096
],
[
2.58362905,
5.50420182,
8.26070018
],
[
6.67092501,
4.73783226,
3.93097091
],
[
2.51665735,
1.55368761,
1.25616093
],
[
5.00616019,
6.78933614,
0.03615093
],
[
1.66110604,
4.35383054,
6.13110159
],
[
2.70777945,
3.92891972,
7.25010361
],
[
8.39118139,
2.55446664,
2.66090387
],
[
6.13324782,
6.26938523,
0.96835526
]
] |
[
true,
true,
true
] |
C8H8Ru16
|
CHRu2
|
A2BC
|
[
"C",
"H",
"Ru"
] |
[
0.25,
0.25,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
1,
1,
1,
1,
1,
1,
1,
1
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"hme21_test_341"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4319125065163226322380194
|
4319125065163226322380194059956602167787617644470166362718271090870231639770228001993919648139160163274504938417483591861449103324620559963635007930553809
| 2025-04-16T21:14:40
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -157.870169
|
[
[
1.2871905,
-0.54219031,
-0.77980589
],
[
0.57230722,
-0.05047203,
0.84372846
],
[
-1.99843475,
0.44266163,
-0.22646443
],
[
-0.83153678,
0.94564339,
0.89177796
],
[
0.84001449,
-1.33002445,
1.4698323
],
[
0.61663049,
-0.06609994,
-0.88317424
],
[
2.00305236,
0.61802288,
-0.55144527
],
[
0.71886287,
-0.53452957,
1.20609765
],
[
0.37396759,
-0.84409955,
2.56313686
],
[
-2.06510475,
0.39506219,
2.15087991
],
[
1.32590647,
-1.28742957,
-1.23225719
],
[
1.45202508,
-0.89041538,
0.52943631
],
[
0.5551617,
-1.33060343,
0.09764325
],
[
-0.16955178,
-0.52859469,
0.02557702
],
[
-3.48779105,
3.79865892,
-0.3821029
],
[
-1.86450548,
3.45315127,
-0.92597471
],
[
1.2889922,
0.68556477,
-0.05222439
],
[
-2.44511157,
-1.9599572,
-1.18915343
],
[
-0.33978761,
-2.36580129,
1.05223569
],
[
-0.04686054,
0.60064029,
-0.36120001
],
[
-1.84233751,
0.80503681,
1.34151472
],
[
14.42127366,
-6.98359817,
0.80421701
],
[
-12.88354511,
7.86387408,
-0.9018311
],
[
-0.90006565,
0.0511049,
-2.52698523
],
[
-1.18442262,
1.07322614,
-0.17862597
],
[
0.75970857,
0.13110265,
-0.03045455
],
[
-0.93372472,
-0.03564938,
-0.43271329
],
[
1.56504248,
1.5522695,
-0.98259979
],
[
0.43785931,
-1.86416383,
-0.69800438
],
[
-1.03992611,
0.76222165,
0.05403287
],
[
0.06982514,
-0.3423369,
-1.09385726
],
[
3.74488589,
-2.22227534,
0.39876402
]
] |
[] | null | null | null | null | null | null | 16.043396
| 2.910294
| null |
CO_3318008346742957356287871
|
3318008346742957356287871947416178174825329314990826375209336969758802685630225141709962197085038640068772173329502507049727786133455048896024473134348381
|
4474314647711224697185998771752948711407871089622845120401584735552545541933742172568351923372829924713521417459097347277575479996532803913145897033597325
|
[
[
8.4,
0,
0
],
[
0,
8.4,
0
],
[
0,
0,
8.4
]
] |
[
[
7.14787399,
8.19282164,
5.27138707
],
[
5.53546711,
4.91319293,
7.85824469
],
[
8.15953681,
4.70481959,
8.38157989
],
[
5.86629431,
2.9337992,
0.20454454
],
[
3.66177974,
0.43733088,
3.57188882
],
[
2.76085421,
1.66326485,
0.78411194
],
[
1.26423982,
7.07273784,
0.87811366
],
[
8.31696617,
1.42402445,
8.38166994
],
[
5.0890576,
7.92463736,
1.47349482
],
[
1.50879002,
7.38168127,
5.52610918
],
[
5.52473275,
7.44770502,
6.65743075
],
[
3.4237975,
2.09899108,
5.94520727
],
[
1.73115113,
4.52514342,
3.86413045
],
[
1.65713016,
3.69979218,
7.47993061
],
[
5.09250865,
1.94999246,
3.39533233
],
[
4.7709711,
8.14693832,
7.91007151
],
[
7.55821013,
4.65689053,
6.35637442
],
[
6.36429654,
1.69116074,
7.23924012
],
[
4.29418601,
3.92812207,
3.23840026
],
[
6.6170617,
5.61580051,
3.55043539
],
[
3.12630158,
5.17135382,
7.42087055
],
[
7.91854426,
2.12442594,
5.50910321
],
[
6.92388598,
2.66097644,
5.36380026
],
[
1.87355196,
2.81405972,
5.92003894
],
[
1.02321173,
0.69313541,
4.16521602
],
[
3.09724212,
0.15736484,
6.56401108
],
[
7.3541601,
6.97253348,
0.68654972
],
[
0.12226368,
3.59836705,
2.15542312
],
[
7.11263146,
1.9795613,
2.72525954
],
[
0.79177258,
6.17328172,
2.90960191
],
[
4.67377798,
5.68627408,
5.45741692
],
[
2.43775148,
5.95982024,
4.35501083
]
] |
[
true,
true,
true
] |
C2BaCaCl3CrCuF2Fe2KMoN5Na2PPbPdPtSc3Si2Sn
|
BaC2CaCl3CrCuF2Fe2KMoN5Na2PPbPdPtSc3Si2Sn
|
A5B3C3D2E2F2G2H2IJKLMNOPQRS
|
[
"Ba",
"C",
"Ca",
"Cl",
"Cr",
"Cu",
"F",
"Fe",
"K",
"Mo",
"N",
"Na",
"P",
"Pb",
"Pd",
"Pt",
"Sc",
"Si",
"Sn"
] |
[
0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.15625,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.0625,
0.03125
] |
[
26,
26,
9,
9,
20,
56,
17,
17,
17,
14,
14,
7,
7,
7,
7,
7,
21,
21,
21,
82,
50,
6,
6,
42,
46,
29,
11,
11,
19,
24,
78,
15
] | 32
| 19
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1599"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4324948321341982653337163
|
4324948321341982653337163214836628502820910255404048909824301820295359972158213109971109274903418606009581950229220333738449574459783471151235636824910575
| 2025-04-16T20:03:29
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -131.061427
|
[
[
-1.47767458,
1.07726852,
-1.07485478
],
[
-1.77498524,
-2.16543972,
-0.3216046
],
[
0.03181002,
0.29119475,
-0.46097881
],
[
4.07530011,
1.26971799,
-2.68575116
],
[
-1.79371336,
-0.18921442,
-0.55625291
],
[
-0.80285594,
-0.21138627,
1.17649602
],
[
-3.5311833,
1.61730084,
-1.84607106
],
[
2.75870347,
0.06583488,
0.63991547
],
[
3.02511436,
-0.60536511,
-0.90048806
],
[
2.09735814,
0.8055102,
1.03447898
],
[
0.10244168,
-0.25440602,
-0.96232535
],
[
0.38761459,
-0.41989459,
-0.09315269
],
[
0.86885557,
0.24367725,
-2.11425541
],
[
-1.54144567,
-0.90050562,
0.1994218
],
[
-1.5093636,
-0.07839787,
-0.54147411
],
[
-0.40190286,
-1.6214946,
1.1225642
],
[
1.06835283,
0.20531347,
-0.14222683
],
[
-1.35031171,
-1.83071878,
-0.77914008
],
[
1.229089,
0.98823625,
1.17142309
],
[
0.07614475,
-0.04599399,
-2.79545743
],
[
-2.56904978,
-1.56267763,
-0.45279842
],
[
-1.15898937,
0.67415062,
0.3100292
],
[
-0.13502318,
2.39376815,
0.52464424
],
[
-0.87569785,
-1.04793605,
1.03990307
],
[
-0.231736,
-1.54726063,
5.39060636
],
[
0.04636263,
0.58702194,
2.85687888
],
[
-0.77950339,
1.31110246,
0.88231397
],
[
0.41903562,
0.41294495,
-0.18839578
],
[
0.40547933,
-2.98478503,
0.02536461
],
[
2.30955656,
1.96814937,
-1.47565831
],
[
1.72363523,
0.43249437,
1.12184467
],
[
-0.69141808,
1.12179033,
-0.10499875
]
] |
[] | null | null | null | null | null | null | 5.613052
| 2.298136
| null |
CO_2181073654236264844775524
|
21810736542362648447755243157819993280537511044549302464385741908645866052549776763283236834728778516057787548743556364959988517268854760391672968732733
|
13030350192378866386168544118934244604166770461533327648056723083583544184701147770751195819222471532864299638305418333185311365920286020496893803826831013
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
3.68493462,
6.71051929,
7.50710673
],
[
3.49242872,
4.73134737,
0.03656118
],
[
3.76443012,
3.48518201,
3.04874108
],
[
5.19834999,
8.4399018,
2.01932465
],
[
6.61028905,
2.24852082,
2.53508904
],
[
3.0414098,
0.85152786,
8.32386993
],
[
2.8514105,
0.08122338,
2.68005874
],
[
5.29493034,
6.11275139,
0.29698601
],
[
5.97805701,
7.80137741,
5.80530729
],
[
8.60839681,
3.29183105,
2.13534781
],
[
5.11973334,
5.44015498,
5.4923645
],
[
8.34628124,
8.56830709,
2.94631542
],
[
0.61046762,
3.7962643,
8.71314057
],
[
4.08470568,
3.14583782,
6.29102452
],
[
1.54899474,
1.74270386,
1.6177421
],
[
8.13069426,
0.43613434,
6.18952506
],
[
8.21648159,
0.37654206,
0.18064746
],
[
6.87898059,
2.9516623,
7.16847164
],
[
1.70859638,
3.4172783,
6.51300584
],
[
0.53199687,
5.76480124,
0.18585362
],
[
3.32988709,
6.42808074,
2.2864607
],
[
0.47971695,
7.13353608,
6.89466087
],
[
4.68265591,
0.56535521,
7.04026154
],
[
3.79122286,
1.0663723,
4.95360826
],
[
3.93927538,
7.51336634,
4.06119947
],
[
0.31912918,
6.05892311,
1.8967989
],
[
8.64962358,
4.43606557,
6.32346757
],
[
7.3045089,
5.56429192,
4.11390505
],
[
0.6799929,
2.50554066,
4.70230385
],
[
1.67391453,
5.42213839,
4.94981142
],
[
5.61570469,
2.0977425,
4.37535815
],
[
6.63279892,
3.81471851,
0.71568077
]
] |
[
true,
true,
true
] |
C2Ca2Cl4Ir2K2Li2Na2Pd2Pt2Ru2Sc2Si4Sn2Zn2
|
CCaCl2IrKLiNaPdPtRuScSi2SnZn
|
A2B2CDEFGHIJKLMN
|
[
"C",
"Ca",
"Cl",
"Ir",
"K",
"Li",
"Na",
"Pd",
"Pt",
"Ru",
"Sc",
"Si",
"Sn",
"Zn"
] |
[
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625
] |
[
11,
11,
19,
19,
17,
17,
17,
17,
21,
21,
46,
46,
78,
78,
44,
44,
50,
50,
6,
6,
14,
14,
14,
14,
77,
77,
30,
30,
20,
20,
3,
3
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_536"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4322247859584480799970321
|
4322247859584480799970321793153513445353639255950250472510217698551905705835038499376210624130716483834328469527027648967211885459053522826460592505912982
| 2025-04-16T18:41:35
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -132.285818
|
[
[
0.69160467,
0.68436431,
-1.38649102
],
[
-0.14763294,
0.17600028,
-0.12864591
],
[
0.57946959,
-0.55831853,
-0.97637317
],
[
0.14313055,
-1.83272217,
-0.51021586
],
[
-0.43585082,
1.13699378,
-1.4872205
],
[
-1.02223564,
0.69443287,
0.01644929
],
[
-0.49365822,
1.04026357,
-0.91627282
],
[
-0.02529922,
-0.72859599,
0.11298284
],
[
-1.39149728,
0.85195444,
0.44154378
],
[
-0.52405004,
1.19219968,
1.17142038
],
[
-0.21357509,
-2.40786115,
1.71042539
],
[
0.51854337,
-0.3537858,
0.7454215
],
[
1.95176172,
1.05040532,
0.54399359
],
[
0.84528486,
-0.05625491,
0.72948972
],
[
-0.70225393,
-2.2355323,
-0.6783634
],
[
-1.33695506,
0.92869102,
-1.16850627
],
[
1.55281892,
-0.18389048,
3.15503647
],
[
-0.83440249,
1.74189213,
-0.05790644
],
[
-0.38730358,
0.79425901,
-0.00641241
],
[
0.3616706,
0.72307957,
0.80379788
],
[
-0.89866471,
-0.41831353,
-2.10073632
],
[
-0.0712275,
-0.54945342,
-0.81681185
],
[
-0.36205348,
0.20704797,
-0.28040494
],
[
0.987229,
-0.95317054,
-0.81541178
],
[
0.20354036,
0.00472984,
1.66453534
],
[
0.21560217,
0.71143331,
-0.99788267
],
[
0.58755598,
0.50627191,
-0.88556391
],
[
-0.08626051,
1.7612377,
0.56532752
],
[
1.09136097,
-0.18190664,
1.76418457
],
[
-0.03217719,
-0.521606,
-0.22630549
],
[
-0.86671511,
-1.64204084,
-0.14331018
],
[
0.10224005,
-1.58180444,
0.15822668
]
] |
[] | null | null | null | null | null | null | 3.521266
| 1.583187
| null |
CO_6364065302180554565740503
|
6364065302180554565740503702291171197842271839471713388113930017849312017997458524117852273503974358958522454402387891830169168669031639161458238234469541
|
2260068737160576163752699485724221984911620673227169370806177783066883900440428828688774015981100430159779986515828040848128992065030578842012357873629427
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.63350365,
7.13972741,
2.17082369
],
[
4.3433757,
7.61665344,
2.78772226
],
[
1.21831538,
8.40497786,
2.10656926
],
[
3.41336362,
0.55026673,
2.9187605
],
[
2.17786166,
7.98997628,
4.99587739
],
[
6.32936304,
0.05213463,
2.72451098
],
[
7.97627442,
1.25460192,
8.5251914
],
[
4.75174075,
2.49561382,
7.49996148
],
[
8.72993607,
0.86413659,
3.79500449
],
[
5.16582994,
0.3066477,
5.31813524
],
[
7.7244559,
2.48960342,
6.91339968
],
[
5.22539151,
1.6255624,
0.33008378
],
[
2.01456886,
1.76463258,
5.01850034
],
[
6.09821705,
2.8520565,
4.14509445
],
[
2.85708254,
3.61614625,
4.88481664
],
[
7.46827259,
4.01668423,
5.86101076
],
[
0.34709902,
6.28788072,
5.78399589
],
[
7.2668479,
7.4473087,
5.07867158
],
[
5.01953258,
4.76095594,
8.56417487
],
[
4.14461397,
6.77250631,
4.28536522
],
[
0.46121214,
6.49016702,
3.56818176
],
[
5.32688314,
6.18276243,
2.3576175
],
[
2.14972542,
3.08970957,
0.90515269
],
[
7.46504396,
4.14605849,
1.62851647
],
[
2.51327146,
8.17441434,
7.44433096
],
[
7.36199886,
7.21813963,
0.64392011
],
[
0.39600519,
3.72437947,
5.28591791
],
[
3.82833818,
2.61301401,
3.25179976
],
[
3.08880581,
4.51582982,
6.46825986
],
[
6.74245211,
5.43976409,
6.8503791
],
[
2.36184687,
5.46120775,
4.4382925
],
[
6.99877174,
5.43647949,
4.24996053
]
] |
[
true,
true,
true
] |
H2Al2Co2F2Fe2K2Li2Mg2N2Na2Pb2Pt2Ru2Si4V2
|
AlCoFFeHKLiMgNNaPbPtRuSi2V
|
A2BCDEFGHIJKLMNO
|
[
"Al",
"Co",
"F",
"Fe",
"H",
"K",
"Li",
"Mg",
"N",
"Na",
"Pb",
"Pt",
"Ru",
"Si",
"V"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625
] |
[
1,
1,
27,
27,
78,
78,
9,
9,
82,
82,
12,
12,
26,
26,
7,
7,
14,
14,
14,
14,
23,
23,
19,
19,
11,
11,
3,
3,
13,
13,
44,
44
] | 32
| 15
| 3
|
[
1,
1,
1
] |
[
"hme21_test_302"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4311448950406073023916699
|
4311448950406073023916699120364104975146345744225875276760996103238962900615876389315589344893091075556001868829812467019972939727361497535211359940271275
| 2025-04-16T19:04:33
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -136.374724
|
[
[
3.18545365,
-1.12033776,
0.97454533
],
[
-4.89809466,
-2.50105115,
0.25269425
],
[
-2.45687818,
-3.00505198,
-3.28805718
],
[
1.32632364,
3.39783134,
-1.09612135
],
[
-4.16895765,
1.49915195,
0.69745807
],
[
-1.09737782,
-4.836135,
2.62004542
],
[
0.35662013,
1.94162966,
-0.71518405
],
[
-1.14094522,
2.41365323,
-1.9503859
],
[
0.18234133,
-2.77334711,
2.67933286
],
[
0.53954559,
5.71532014,
-0.49989778
],
[
-0.84142287,
1.65261199,
-0.47092991
],
[
-1.40641531,
-1.53367402,
1.75325586
],
[
9.97370927,
2.00616746,
1.74208347
],
[
2.73592432,
-2.1437971,
1.99517816
],
[
2.04946797,
0.44187932,
5.80806593
],
[
5.12192347,
-2.78822594,
0.47326931
],
[
2.65892751,
0.32536373,
-0.90608485
],
[
-3.80077778,
-0.24541785,
-0.67350213
],
[
0.32612467,
0.5048653,
0.50403656
],
[
-0.6649571,
2.6278246,
0.2746866
],
[
6.46789903,
3.33770075,
0.12209405
],
[
0.01150588,
1.02656457,
1.85821023
],
[
-0.62385254,
-0.134995,
0.50025194
],
[
0.29709505,
-1.02428258,
-0.02714659
],
[
-5.96509197,
3.09838614,
-9.12200657
],
[
1.74100514,
0.87553489,
-0.64379954
],
[
-7.80704899,
-5.59119802,
-2.38931399
],
[
1.99859186,
0.51987755,
-0.27556892
],
[
-3.26807493,
1.39772757,
-2.00441415
],
[
-2.03002381,
-2.22728318,
2.01170337
],
[
-1.35807224,
-0.15058556,
-0.60589352
],
[
2.55553256,
-2.70670797,
0.40139502
]
] |
[] | null | null | null | null | null | null | 11.331078
| 4.181792
| null |
CO_3042196384949518902080772
|
304219638494951890208077294932702317234876027482265181343716707313636927673169400205625978426838003676255504964463042000352911433915591108880255848514675
|
6516409170621812344973026550262771131547028194358950734891609254641507522026087518332610894505139549924314810198031305642437458715188232453698674507892479
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.89146869,
7.99287368,
8.40403599
],
[
4.24465694,
6.72298739,
2.13467734
],
[
3.47289457,
2.34730188,
0.36532346
],
[
2.60825426,
0.67582478,
0.81086975
],
[
8.2979417,
2.32814622,
8.49085257
],
[
0.01082884,
1.59592004,
4.05140903
],
[
3.4624971,
5.80173185,
5.20160362
],
[
3.16856258,
4.49433732,
7.19954902
],
[
2.80390748,
5.64564009,
6.29415714
],
[
8.4354879,
0.1616956,
4.54256475
],
[
4.09431924,
2.96748109,
1.35248212
],
[
3.4865072,
3.21827502,
7.09760841
],
[
2.92531404,
6.19805349,
2.00829367
],
[
4.7895987,
2.3835189,
2.26489613
],
[
0.19902626,
6.69506878,
8.62931098
],
[
8.01848758,
7.19654707,
1.01919022
],
[
5.07443578,
4.15967394,
6.16395358
],
[
1.18284989,
6.0114905,
1.71028994
],
[
4.78242785,
8.65795357,
2.31836282
],
[
2.51559167,
3.55428454,
2.65076231
],
[
2.59927888,
1.01593958,
2.9936302
],
[
2.46966465,
1.75053428,
5.42651824
],
[
5.89812546,
5.90208634,
3.9676743
],
[
3.55009283,
8.14810973,
5.617029
],
[
8.09546971,
7.82673663,
7.45365438
],
[
7.2191233,
1.6353869,
6.44834106
],
[
0.69211516,
8.71470134,
2.84064854
],
[
6.43932414,
2.09409807,
0.98039005
],
[
5.44426608,
0.44705751,
7.7923729
],
[
6.30002085,
7.61931254,
0.53345442
],
[
7.90224213,
5.50400497,
5.94377555
],
[
0.92521862,
1.33322631,
8.09231826
]
] |
[
true,
true,
true
] |
C16Au16
|
AuC
|
AB
|
[
"Au",
"C"
] |
[
0.5,
0.5
] |
[
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_74"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4310557223443589449219422
|
4310557223443589449219422973761299461973082050026411997984027273072846110850119496563419472454847512804290182654320980505239859964861349973806854427887093
| 2025-04-16T15:44:31
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -154.660985
|
[
[
1.24809622,
-0.42421629,
0.48703876
],
[
0.11443097,
-0.55629537,
-0.38209884
],
[
2.37528806,
0.70127445,
0.2076195
],
[
-1.94093057,
-0.78442429,
-1.78621088
],
[
1.06398723,
-0.40657798,
-1.28245496
],
[
0.12943336,
-1.39954082,
0.91974377
],
[
-0.04901049,
0.2219998,
-0.88559639
],
[
-0.9614891,
-1.7574919,
1.74659027
],
[
2.27234474,
2.41359105,
2.02965346
],
[
-1.19859497,
-1.31744581,
-1.15313483
],
[
-0.55466915,
-1.62747854,
1.71151989
],
[
-0.11687811,
2.00471608,
0.73131232
],
[
-1.64766506,
-0.30990558,
-1.44158946
],
[
0.08214199,
1.3980539,
-0.91211929
],
[
0.91270112,
2.26209566,
-1.9570129
],
[
-0.43515934,
-0.80236682,
-0.53654916
],
[
-0.42257596,
-0.03417793,
-0.72500133
],
[
-2.35872515,
2.77273924,
-1.88669489
],
[
-0.84317614,
-1.12312284,
-0.27233114
],
[
-2.01907746,
-0.11235916,
1.21137482
],
[
2.28628314,
1.28401212,
2.37356098
],
[
1.17184762,
-0.85687271,
-1.96392128
],
[
2.08758384,
1.01855081,
-0.75437859
],
[
-0.68095832,
0.76637337,
0.69566834
],
[
-0.3514666,
-0.45436906,
-0.51875265
],
[
-0.97558918,
0.37654368,
-2.04078901
],
[
-1.24794491,
-3.02812375,
2.75565362
],
[
1.77613286,
1.06566998,
1.12325282
],
[
-0.74233589,
1.2636718,
1.27403387
],
[
1.02597525,
-2.55452309,
1.23161318
]
] |
[] | null | null | null | null | null | null | 4.280248
| 2.19947
| null |
CO_1256769602143887242590690
|
1256769602143887242590690280381642712030720517304811973171570770274108277648791671569601029663484110738104230133219935272344152093520945094955132043559922
|
9362599666380822177962944287050683269100910320359951742985834467373751428225906260125992586684688712185010325686275961279520253630014684964551010557671470
|
[
[
6.52,
0,
0
],
[
0,
6.52,
0
],
[
0,
0,
13.04
]
] |
[
[
6.3649544,
1.47098411,
6.36873144
],
[
0.22998961,
5.64591159,
2.89321584
],
[
3.34635949,
1.08765147,
12.30365585
],
[
2.61123607,
4.70688482,
4.17469236
],
[
2.81123199,
5.31621129,
11.2679232
],
[
6.27066477,
3.30938561,
2.62362831
],
[
6.25641739,
6.17297502,
9.72347955
],
[
4.65979249,
5.96163809,
6.4210933
],
[
1.39537754,
1.22766795,
3.2619603
],
[
0.45320331,
1.26981505,
12.99641928
],
[
4.87679446,
2.51307473,
9.93523116
],
[
5.50150897,
4.65249596,
10.32280643
],
[
5.34589816,
2.71072606,
8.78328956
],
[
4.57533613,
0.72314826,
5.04498549
],
[
1.76378968,
1.49678545,
9.34717071
],
[
2.26867377,
6.39670934,
9.65548156
],
[
5.29735617,
0.94451054,
12.41458126
],
[
4.92284163,
3.29744945,
0.02041164
],
[
0.98768957,
6.476073,
4.63245426
],
[
2.21761982,
5.28515588,
2.37316773
],
[
3.60715473,
4.45318954,
5.52546658
],
[
5.37220922,
0.35156466,
8.15109067
],
[
6.21219536,
3.65655142,
8.71979506
],
[
0.4855429,
0.70847461,
1.67817472
],
[
4.99525471,
2.10766602,
5.21715978
],
[
1.53091928,
2.90134341,
4.41103963
],
[
2.22783686,
2.27187894,
8.26450359
],
[
4.89937478,
4.41494824,
2.40241684
],
[
1.76455018,
0.07880548,
12.15458935
],
[
4.32822663,
4.56032409,
12.44138459
]
] |
[
true,
true,
true
] |
Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1763"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4331048461725067059589455
|
4331048461725067059589455257855326966897043191389170670805236527874721983918051949309574588278384428215997780290928675475948010139427180931543997679918204
| 2025-04-16T21:13:01
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -143.524211
|
[
[
0.03711246,
-1.47082256,
2.59236312
],
[
1.05534668,
-0.41075976,
-0.08598156
],
[
0.77698199,
-1.36285247,
-0.20151893
],
[
-0.41414633,
-0.55434179,
0.95057367
],
[
0.25646409,
0.16630402,
0.48647084
],
[
-0.33826866,
-0.33121185,
-0.12298793
],
[
0.24649013,
0.21141414,
-1.14310178
],
[
-0.67243405,
-0.88267699,
-0.23180263
],
[
0.76242845,
1.08852661,
-0.46009168
],
[
4.74130599,
6.52317163,
-2.71955425
],
[
-6.14618168,
2.92179525,
5.37109279
],
[
-6.22645871,
-5.43767743,
-10.68911871
],
[
0.01191856,
-0.20731276,
2.62892235
],
[
-2.08284671,
-0.39892109,
-0.97461771
],
[
-0.93435474,
0.31898701,
-4.90991465
],
[
1.34712464,
0.78878016,
4.81110013
],
[
7.69275416,
-8.73832691,
-4.0379939
],
[
-0.14317538,
0.53481569,
-1.05193668
],
[
-0.96183787,
7.40014329,
-0.28585422
],
[
0.57141079,
-0.6961851,
1.32909229
],
[
-0.69327042,
1.0523851,
1.62849329
],
[
-3.37695821,
3.57613837,
-1.23945074
],
[
9.54510104,
5.11299063,
4.13157361
],
[
-0.74108508,
0.88033904,
-0.10118518
],
[
0.68636561,
-1.50252485,
0.0368237
],
[
0.32156576,
-0.30168605,
0.16838999
],
[
-0.04902558,
0.71422913,
0.15452287
],
[
2.41027837,
-2.95052694,
4.08769134
],
[
0.13014423,
-1.14087971,
-0.51001178
],
[
-8.11716325,
-5.04493866,
-0.32651301
],
[
-0.34050493,
0.01831075,
0.41095049
],
[
0.64491865,
0.1233141,
0.30357484
]
] |
[] | null | null | null | null | null | null | 13.512749
| 3.761812
| null |
CO_1233701658803211132989424
|
1233701658803211132989424390950275320278614280134975187436831399214648823867694289561617241005555164341985989192113359230273414286586929954964669582664931
|
11285947693896085705423071183849225879903638560295721008072599993312878515828517109320387426733435130792144822860360446560990986433327771629731304875369120
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.70210918,
2.41969165,
1.34221991
],
[
7.79130317,
1.19341842,
7.77409292
],
[
5.21758873,
7.6395909,
2.14923174
],
[
5.07087548,
5.12372634,
4.6097619
],
[
2.77788122,
3.67036745,
4.69156054
],
[
3.44609769,
7.9533219,
4.9820907
],
[
4.80773278,
5.00448705,
2.37449582
],
[
7.83296448,
2.30571818,
5.0394718
],
[
3.68150209,
8.60209495,
1.834536
],
[
8.48663174,
8.27626571,
0.24425843
],
[
8.61422258,
8.07839762,
3.18843756
],
[
7.72839883,
4.44023439,
7.1743349
],
[
0.15915354,
7.4377057,
5.53488839
],
[
2.03791139,
6.03284466,
4.17783177
],
[
0.80693536,
4.26233051,
5.87426866
],
[
0.61580587,
4.36935374,
4.36354345
],
[
1.43863438,
7.7040517,
1.84181818
],
[
3.36343885,
2.17712273,
1.99947554
],
[
1.01741086,
0.99719303,
1.68418501
],
[
1.93832707,
1.44479535,
3.83162014
],
[
4.16775498,
1.35299525,
5.7317693
],
[
6.96558861,
6.57788102,
7.34661717
],
[
0.1249343,
5.84325993,
7.93678618
],
[
4.37245274,
7.30701418,
7.69690909
],
[
8.18998127,
5.85841784,
2.57955324
],
[
1.33616648,
1.2691404,
7.56880256
],
[
1.88626337,
7.48744586,
7.34919742
],
[
8.26277839,
3.2871425,
8.75845238
],
[
3.59601994,
0.31864598,
7.38264525
],
[
7.08389009,
7.47810008,
0.25673182
],
[
4.7550785,
3.04844531,
8.21077356
],
[
5.52416612,
0.63879957,
4.06963867
]
] |
[
true,
true,
true
] |
C2Cl2Cr2F4Fe4K2Ni4O2Pt4Rh2Ru2Sc2
|
CClCrF2Fe2KNi2OPt2RhRuSc
|
A2B2C2D2EFGHIJKL
|
[
"C",
"Cl",
"Cr",
"F",
"Fe",
"K",
"Ni",
"O",
"Pt",
"Rh",
"Ru",
"Sc"
] |
[
0.0625,
0.0625,
0.0625,
0.125,
0.125,
0.0625,
0.125,
0.0625,
0.125,
0.0625,
0.0625,
0.0625
] |
[
9,
9,
9,
9,
24,
24,
19,
19,
21,
21,
78,
78,
78,
78,
6,
6,
45,
45,
44,
44,
26,
26,
26,
26,
28,
28,
28,
28,
8,
8,
17,
17
] | 32
| 12
| 3
|
[
1,
1,
1
] |
[
"hme21_test_126"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4331387805562607317145355
|
4331387805562607317145355832925925076134625366291579181626361313499178547306070272480180557223101918018355099745145382703026495401690574996307295535241979
| 2025-04-16T18:31:03
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -142.497836
|
[
[
-0.14591308,
-0.05951684,
-1.10079609
],
[
-0.14209913,
0.67465165,
0.48420138
],
[
-1.90998101,
-0.25265252,
-1.70600309
],
[
0.42613637,
-0.22214298,
-0.77585997
],
[
-0.54185986,
-0.98526416,
-1.23853669
],
[
-0.73885353,
0.90551653,
-0.75015
],
[
4.22617758,
0.16374687,
0.22535552
],
[
-0.1729465,
-1.60437896,
0.28161514
],
[
-0.04043465,
-0.61686423,
-2.16521438
],
[
0.18436904,
0.22652098,
-1.5129396
],
[
2.20489228,
-0.20422216,
1.73820187
],
[
0.92035088,
0.15538024,
0.06314845
],
[
-0.85842247,
2.1830489,
-1.51759976
],
[
-0.49376053,
0.64407331,
-0.88512395
],
[
3.05816525,
0.97639597,
1.34258592
],
[
-0.24750876,
1.33289421,
1.44751037
],
[
0.92827956,
-0.46755968,
-1.14727846
],
[
0.14192761,
-0.05383016,
1.35216516
],
[
-0.60232601,
0.15695981,
-0.60513818
],
[
0.11442291,
0.02801101,
0.42782795
],
[
-0.10176723,
0.03783343,
-0.33796983
],
[
-2.05988369,
-0.59048285,
0.87549936
],
[
-0.63503722,
-0.63690875,
0.79386639
],
[
-4.37757039,
-0.63327661,
0.01763658
],
[
0.08391206,
-2.55995774,
1.33149412
],
[
1.37481401,
1.94124659,
0.82975213
],
[
-0.10977288,
0.11902535,
-0.68445295
],
[
2.24391442,
1.85461901,
0.37100403
],
[
-0.48200799,
-0.73987325,
-0.62867187
],
[
0.94984025,
-0.5964598,
2.79184132
],
[
-1.76939446,
-1.38343819,
0.97547876
],
[
-1.42766282,
0.20690502,
-0.29344964
]
] |
[] | null | null | null | null | null | null | 4.423175
| 1.904599
| null |
CO_3805122390009806606523711
|
3805122390009806606523711730897266761765451069273148142415151951809543884195932884040807718282412093802271809688402908418643085752552646263750153954893275
|
9285147894480815274862344926412530599172863139482912421129933546563579887115170019500495841399723282454419331909894585663368644068705765325324628692512330
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
7.62466478,
3.8782905,
6.10239062
],
[
6.38067373,
1.70212997,
2.62214902
],
[
2.34141829,
5.57912978,
6.20996059
],
[
8.65064138,
8.21612466,
7.55395027
],
[
8.52431536,
7.66966394,
0.92211134
],
[
8.7733272,
8.71074732,
2.81770139
],
[
7.12482074,
5.66615333,
1.47272646
],
[
0.69018514,
5.84627366,
4.43057965
],
[
3.4850061,
3.98249526,
3.9364827
],
[
5.02039331,
6.28367775,
4.13053238
],
[
3.42396217,
5.48578879,
7.02998701
],
[
2.13915046,
6.58505452,
4.52968806
],
[
8.09125416,
1.83271361,
8.22186746
],
[
6.41905986,
8.2507839,
3.85936619
],
[
1.42148336,
8.23893506,
4.29586238
],
[
8.21239813,
0.6809953,
5.16027776
],
[
8.03663045,
2.69464897,
1.10267661
],
[
7.63141746,
6.89136193,
5.21779192
],
[
1.2283495,
1.48923078,
7.06705331
],
[
4.18106383,
8.18389906,
6.76346352
],
[
5.1468729,
2.04435528,
1.0317875
],
[
2.16199852,
2.38755598,
1.61013037
],
[
8.30317374,
4.02872818,
3.1940737
],
[
5.53315831,
5.78705864,
1.43936109
],
[
7.96796704,
2.84122106,
7.7040355
],
[
0.66574499,
3.7579879,
8.43412434
],
[
3.67717803,
3.11122856,
8.61747744
],
[
4.12787399,
3.71695377,
1.13429888
],
[
1.3757355,
6.34699331,
9.4602383
],
[
4.50199983,
4.74313981,
5.59373056
],
[
1.55750654,
2.59593523,
4.49128469
],
[
3.98057528,
0.37074409,
3.44283896
]
] |
[
true,
true,
true
] |
H3Au2ClCo2CrCu2FIr2KLiMg2N2PPbPtRh3SSnTi2V2
|
Au2ClCo2CrCu2FH3Ir2KLiMg2N2PPbPtRh3SSnTi2V2
|
A3B3C2D2E2F2G2H2I2J2KLMNOPQRST
|
[
"Au",
"Cl",
"Co",
"Cr",
"Cu",
"F",
"H",
"Ir",
"K",
"Li",
"Mg",
"N",
"P",
"Pb",
"Pt",
"Rh",
"S",
"Sn",
"Ti",
"V"
] |
[
0.0625,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.09375,
0.0625,
0.03125,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.09375,
0.03125,
0.03125,
0.0625,
0.0625
] |
[
23,
23,
29,
29,
16,
22,
22,
77,
77,
3,
1,
1,
1,
45,
45,
45,
78,
27,
27,
19,
9,
79,
79,
7,
7,
12,
12,
24,
17,
15,
50,
82
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1235"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4330371915086449117531312
|
4330371915086449117531312066486507952814776897689545541520894016931690260517425318261726139406669864977861544876886497485318746265613019940005574082930809
| 2025-04-16T21:37:22
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -123.027713
|
[
[
-0.14883186,
-3.76955275,
-0.58231641
],
[
1.67357984,
-1.60281155,
0.85961886
],
[
-1.79836236,
0.63611557,
2.08560826
],
[
-1.21321329,
-1.66228791,
2.93193197
],
[
0.67895535,
-0.60567446,
1.12566185
],
[
0.67040651,
-0.01875959,
1.74818232
],
[
-0.99661163,
1.40485574,
-2.74113377
],
[
0.60216098,
-2.59963763,
-1.2967766
],
[
-0.12477908,
-0.0636891,
-1.37353376
],
[
-2.63366197,
-1.94966472,
-3.51697696
],
[
-0.08347982,
0.29845076,
-2.28403296
],
[
1.09576782,
-0.22796707,
-0.76813529
],
[
2.65603827,
1.55472351,
-0.44732803
],
[
0.09277357,
0.44905739,
0.34728736
],
[
0.43625159,
0.97284444,
0.70714661
],
[
0.68278515,
1.76487796,
-2.96912408
],
[
-0.30442555,
-0.8796134,
-0.61610566
],
[
0.29128997,
0.24428614,
0.10207699
],
[
0.70676072,
2.32647128,
0.84546563
],
[
0.03671045,
2.3451653,
-2.88535741
],
[
-1.847485,
-0.8599338,
2.80759192
],
[
-5.28784366,
3.42254426,
8.04789809
],
[
5.39660019,
-6.22421695,
-6.21190748
],
[
3.53924195,
-0.4016802,
3.83798689
],
[
-0.64421116,
-0.39061009,
0.44092106
],
[
-0.80783446,
-0.120352,
0.87843162
],
[
-3.11260464,
1.55476768,
-1.58925894
],
[
1.0413106,
2.02218582,
-0.69409194
],
[
-2.66491877,
2.33427265,
-0.21383939
],
[
1.37247697,
-1.46030261,
-0.04975024
],
[
2.42439842,
-3.97012296,
-0.40521764
],
[
-1.7292451,
5.47625828,
1.87907712
]
] |
[] | null | null | null | null | null | null | 10.317556
| 3.191975
| null |
CO_3306621800463904017798338
|
3306621800463904017798338908262196461248687443972835733393539794384558088763509124319742954564456751697925452000507582309149475183723424991514404675458079
|
5814205669792812127179555857504645092239649740324709926055132450916898492050230564355626592061313107869936506943928891404945519464814157657166533807281514
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
6.34723874,
3.06206463,
0.44784476
],
[
4.19962259,
6.56044074,
3.21760472
],
[
7.46757854,
4.93898398,
0.67333323
],
[
2.18416026,
3.69040232,
1.13790213
],
[
1.33562264,
2.79038417,
8.08317602
],
[
0.54636182,
4.88052937,
-0.00572352
],
[
3.96368262,
7.15251882,
0.06092302
],
[
4.22465982,
4.52732245,
0.00998589
],
[
1.60900854,
3.10340325,
4.39078209
],
[
7.29736744,
5.14658901,
3.86793519
],
[
6.67101521,
5.1942235,
7.75188938
],
[
5.92066772,
6.4336529,
7.53989887
],
[
4.54549366,
0.47590066,
6.87614206
],
[
0.31691924,
4.38699061,
3.8661289
],
[
-0.00216198,
6.97467813,
4.53948449
],
[
1.3649035,
5.17068262,
6.52038394
],
[
8.04832846,
3.65183333,
5.1415936
],
[
4.22826096,
2.19371126,
2.35346901
],
[
-0.25850968,
7.38476438,
0.87330637
],
[
2.81600818,
0.28983557,
4.5186401
],
[
8.12016691,
2.64207926,
6.96745183
],
[
2.58816281,
8.4639031,
7.34335967
],
[
3.65455402,
7.45622522,
5.75083432
],
[
5.99451098,
6.72566937,
1.16799989
],
[
1.93878414,
5.99989553,
1.4086644
],
[
6.13924916,
1.13594184,
6.08704404
],
[
1.30686714,
1.24571304,
6.1842513
],
[
2.94979177,
8.41672779,
2.06735258
],
[
0.59198049,
0.40407365,
2.74055646
],
[
4.11186626,
4.83668372,
5.47477647
],
[
6.3006526,
3.31922967,
3.25705952
],
[
6.67718568,
2.14494597,
2.88594926
]
] |
[
true,
true,
true
] |
Au2Ca2Cl2In2K2Li2N2O4Pb2Pt4Rh2Ru2S2Si2
|
AuCaClInKLiNO2PbPt2RhRuSSi
|
A2B2CDEFGHIJKLMN
|
[
"Au",
"Ca",
"Cl",
"In",
"K",
"Li",
"N",
"O",
"Pb",
"Pt",
"Rh",
"Ru",
"S",
"Si"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
79,
79,
16,
16,
14,
14,
82,
82,
44,
44,
8,
8,
8,
8,
19,
19,
3,
3,
17,
17,
78,
78,
78,
78,
45,
45,
49,
49,
20,
20,
7,
7
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_252"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4338601874499257497891176
|
43386018744992574978911761919324566627564811880179871800815517136504492665707962090920084569878061068185857616180512606911147263705009495383525738487104
| 2025-04-16T16:29:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -96.282508
|
[
[
-0.19083609,
-0.8734016,
1.13955057
],
[
0.13509731,
-0.98558113,
1.89891102
],
[
0.0469821,
-0.24363186,
-1.34653374
],
[
0.22509937,
-0.29774196,
0.34679052
],
[
-3.12465981,
1.20603663,
-2.86282672
],
[
0.48704399,
-0.82579587,
0.84737073
],
[
-1.01569043,
0.5151103,
1.5809786
],
[
-0.67881772,
0.78880222,
-0.17860224
],
[
-3.04464128,
1.89417155,
-1.09826011
],
[
1.78089225,
0.18351439,
0.69047602
],
[
0.99471943,
0.26720597,
-0.641022
],
[
0.38311258,
0.79537632,
-0.21617841
],
[
2.02438381,
-2.32179857,
-0.02282208
],
[
-0.6414224,
-0.02099026,
0.87825343
],
[
2.82319002,
-1.46932922,
2.66469818
],
[
0.57896264,
0.98771603,
-0.66136848
],
[
-1.14381801,
0.50623795,
-0.39057803
],
[
0.16960775,
0.6852207,
0.19521241
],
[
-0.702288,
1.78129023,
1.25366019
],
[
1.78520389,
-1.0798751,
-0.0321218
],
[
1.69321227,
-1.56362989,
-0.35784004
],
[
0.07612454,
-0.07149562,
0.21631311
],
[
-0.93736613,
-0.41030592,
0.98685583
],
[
-0.34895359,
-0.7429039,
-0.10632239
],
[
0.18928788,
0.95296577,
-0.18253893
],
[
-0.67970411,
-0.69749132,
-0.16477056
],
[
-0.69290834,
-0.95401706,
-1.48160119
],
[
1.7277363,
-2.43483182,
0.91541391
],
[
-1.77438529,
0.92567503,
-1.18143358
],
[
1.57838371,
1.44015215,
-1.68391006
],
[
0.0866318,
1.71182805,
-0.52759129
],
[
-1.81018042,
0.35151781,
-0.47816287
]
] |
[] | null | null | null | null | null | null | 4.406109
| 1.830266
| null |
CO_1853281929861822748885937
|
185328192986182274888593724954696080922178248738431724520236562854408757916054183124238447721055354275424804315415425384550739853234010460067342718344506
|
107535484976906770973527337802921306388445121189598309156899454143440145648976299554069610062647704469285363046433749314648086572099306313541376256561453
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
1.97474042,
6.5924041,
8.59828077
],
[
8.05137203,
6.81072278,
7.5479558
],
[
4.56733922,
6.49150858,
0.08329913
],
[
5.15118349,
5.10684812,
1.9263427
],
[
3.86548395,
6.7519628,
4.6949254
],
[
8.21219001,
5.8245051,
0.73584298
],
[
7.40931638,
4.17764257,
5.65973197
],
[
8.14736877,
3.08336486,
1.68041007
],
[
8.30655514,
7.29527128,
5.35927251
],
[
0.17489129,
8.40657259,
0.97663914
],
[
1.9304494,
5.69369029,
2.77389464
],
[
3.00254794,
2.14429714,
5.43028482
],
[
0.37866646,
3.53773508,
4.19025684
],
[
5.43441193,
0.24340562,
5.53615911
],
[
5.62780636,
6.16739587,
5.87390795
],
[
6.9967165,
1.25733106,
3.56762331
],
[
7.08778594,
4.03924294,
0.05821922
],
[
4.27584599,
4.25254729,
3.94801211
],
[
3.2859134,
0.63492572,
3.39045265
],
[
1.19584168,
2.21016497,
1.88113807
],
[
6.46191524,
7.6651615,
2.55829561
],
[
1.44093594,
2.5115273,
7.34684394
],
[
3.52742104,
2.60022382,
1.67687608
],
[
1.35361195,
4.56755622,
0.34073442
],
[
5.02273895,
3.67546045,
7.36223198
],
[
4.2074105,
1.34240418,
8.40041409
],
[
4.3095749,
8.15947695,
1.88309449
],
[
1.5868336,
6.11786824,
5.62849311
],
[
7.85653546,
5.52277563,
3.37805019
],
[
1.01111006,
8.46934422,
3.8749077
],
[
2.16838802,
8.33392921,
7.05948153
],
[
6.77709824,
8.71273374,
8.57792742
]
] |
[
true,
true,
true
] |
Co8In8Mg8P8
|
CoInMgP
|
ABCD
|
[
"Co",
"In",
"Mg",
"P"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
49,
49,
49,
49,
49,
49,
49,
49,
15,
15,
15,
15,
15,
15,
15,
15,
12,
12,
12,
12,
12,
12,
12,
12
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_87"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4340954857237855897805075
|
4340954857237855897805075506653318736053242463767271393106317136445065538041833281772687780500769385843354244901068018469313955035143235340513587638151564
| 2025-04-16T17:54:59
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -161.861703
|
[
[
-0.77931604,
2.93277005,
-0.67684437
],
[
-0.73705116,
-0.31933089,
2.00475581
],
[
0.32543797,
-0.05500818,
0.23110892
],
[
0.3822463,
-0.18402219,
1.35331415
],
[
0.05621539,
0.35861238,
0.28069613
],
[
0.9401294,
-0.97587757,
2.95291115
],
[
1.19679378,
3.45696447,
0.36956588
],
[
-0.01471783,
-0.41270629,
-0.26584866
],
[
3.80006951,
-1.31339242,
-1.00284083
],
[
0.22007819,
0.37734818,
-0.67297898
],
[
-1.4653129,
-0.83660041,
-1.61526888
],
[
0.65591734,
-2.52158405,
-1.67525705
],
[
0.46223335,
0.44012017,
-0.52450753
],
[
-0.47222665,
2.34913568,
-0.47004287
],
[
2.10187516,
-1.28968933,
-0.21520465
],
[
-0.79422704,
1.7935866,
1.50369197
],
[
-0.97023159,
0.03801216,
-0.79673484
],
[
0.07533008,
0.11731671,
2.49232051
],
[
-0.22513613,
1.38788246,
-0.90598754
],
[
0.8589986,
-0.13690687,
-0.2321
],
[
-0.92606696,
0.1317242,
-0.0622365
],
[
-0.1166451,
0.41055179,
-0.37399085
],
[
0.21320853,
0.17977338,
-1.52842037
],
[
0.35897313,
-0.06268493,
-0.27978708
],
[
0.91721398,
0.29469248,
0.37981648
],
[
-0.47316022,
0.4093598,
-0.50568638
],
[
-2.87819989,
-0.38180952,
1.40833566
],
[
-0.16041696,
0.65422773,
-0.10306114
],
[
0.33711612,
-0.54628358,
1.0334971
],
[
-0.70558487,
-1.48974983,
-0.88104732
],
[
-2.04601295,
-0.80577908,
0.25755616
],
[
-0.13753056,
-4.00065308,
-1.47972409
]
] |
[] | null | null | null | null | null | null | 4.267754
| 1.83498
| null |
CO_1009077214266286303315441
|
10090772142662863033154413634704339090124739257976348165980968965680802870028986973074326627118569875460571303207918582124316865570831274142759857168284971
|
6299319099579836489116309401337168090303584244437149740031588407434473244536600161705861486669561215754624300675987450927281857190554009474931041832962153
|
[
[
8.4,
0,
0
],
[
0,
8.4,
0
],
[
0,
0,
16.8
]
] |
[
[
4.99622122,
8.00521134,
5.21449673
],
[
1.29520457,
1.06930387,
2.66502516
],
[
4.34693843,
2.98370436,
2.59708663
],
[
6.61465106,
1.39442251,
0.52049894
],
[
0.5393136,
2.04945922,
9.28486054
],
[
5.8783993,
6.63535664,
6.8791921
],
[
2.39161658,
3.12732412,
1.18298695
],
[
3.37102181,
1.85185048,
5.60394324
],
[
1.49730462,
0.11556023,
7.2227904
],
[
2.83567771,
4.6168589,
4.96718006
],
[
7.94035066,
6.0720156,
16.7626993
],
[
2.64305126,
5.89909748,
0.3572651
],
[
4.41716596,
0.42978768,
8.07030235
],
[
1.17590483,
7.83887068,
0.74018834
],
[
7.50198809,
5.89758616,
5.27041553
],
[
3.95007833,
7.99794887,
1.5859247
],
[
7.32850658,
3.14385305,
4.54897346
],
[
0.66583717,
6.08345144,
2.53566852
],
[
4.87836325,
1.34190092,
3.44479246
],
[
6.02398583,
6.64919388,
1.71175872
],
[
6.63538806,
2.35622537,
7.58735174
],
[
1.0013409,
5.0631604,
7.63511095
],
[
7.5956601,
0.09364018,
4.89309778
],
[
0.29233495,
2.82560872,
5.81301605
],
[
7.64239106,
2.12281322,
2.31212201
],
[
2.56848136,
7.34837569,
4.13483633
],
[
7.51178056,
0.24439086,
7.41894854
],
[
5.36087227,
3.74743211,
6.30494458
],
[
4.14500369,
4.80637408,
2.2165043
],
[
5.44250398,
6.09683063,
4.07103211
],
[
3.65755076,
6.60316944,
6.62398531
],
[
2.25511129,
1.4892218,
1.02300122
]
] |
[
true,
true,
true
] |
CAuCa2CrF2FeIr2MgMoNNiPd2Pt2RhRuSc3SiSn4V3Zn
|
AuCCa2CrF2FeIr2MgMoNNiPd2Pt2RhRuSc3SiSn4V3Zn
|
A4B3C3D2E2F2G2H2IJKLMNOPQRST
|
[
"Au",
"C",
"Ca",
"Cr",
"F",
"Fe",
"Ir",
"Mg",
"Mo",
"N",
"Ni",
"Pd",
"Pt",
"Rh",
"Ru",
"Sc",
"Si",
"Sn",
"V",
"Zn"
] |
[
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.09375,
0.03125,
0.125,
0.09375,
0.03125
] |
[
30,
12,
6,
20,
20,
23,
23,
23,
50,
50,
50,
50,
79,
46,
46,
21,
21,
21,
77,
77,
14,
42,
24,
9,
9,
78,
78,
28,
44,
26,
45,
7
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_521"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4366812894120242614403064
|
4366812894120242614403064317488211871894957098309324654193958544861449553685767838445480584475699488095330019602828857758921195023316352807517766657272249
| 2025-04-16T17:41:26
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -165.073029
|
[
[
0.97708545,
0.39025568,
-0.83798662
],
[
0.27680126,
-1.29010941,
0.55661743
],
[
-0.63493709,
-0.77794565,
-0.44884957
],
[
0.2535163,
-0.03969096,
0.68556233
],
[
0.21182705,
0.42176519,
0.45895798
],
[
-1.58035801,
2.06147518,
-0.3651487
],
[
-0.78697936,
-0.00980629,
-0.36626912
],
[
0.28554046,
0.75634637,
0.71140922
],
[
1.3700129,
-0.62031457,
-0.70804097
],
[
-1.39330408,
-0.14189175,
0.82840244
],
[
0.81344661,
-0.36239796,
1.21473414
],
[
-1.09651162,
0.70907411,
-0.22887069
],
[
0.34731429,
-0.19086535,
-0.57069257
],
[
1.4492166,
-0.11545311,
0.68853702
],
[
0.62012482,
0.35611202,
0.1853104
],
[
0.24107718,
-0.27583089,
1.03750654
],
[
1.03968685,
-0.39529402,
0.78339081
],
[
-2.00601132,
-0.28091948,
-0.13423749
],
[
1.33854145,
-1.19706492,
-0.68606568
],
[
-0.34772031,
-1.25435631,
-0.19094629
],
[
0.70643141,
-1.57044104,
0.99240949
],
[
0.07853511,
-0.7394236,
-0.96332635
],
[
-1.9773823,
0.04108519,
0.33196479
],
[
1.9761106,
0.08745635,
0.0767991
],
[
-0.34728164,
-1.07939573,
0.84022285
],
[
0.46137332,
0.41190374,
-0.47356289
],
[
-0.21922483,
0.83353989,
-0.58504962
],
[
-0.70727468,
0.01547177,
-1.1371395
],
[
0.32772719,
1.83329443,
-1.00493408
],
[
-0.35908508,
1.52438787,
-1.85288577
],
[
-0.17364926,
0.29926495,
0.94554855
],
[
-1.14464926,
0.59976832,
0.21663281
]
] |
[] | null | null | null | null | null | null | 2.623079
| 1.417115
| null |
CO_5916751170963671824581095
|
5916751170963671824581095768729284501757853999217302448348968754176074468962299157075942068159398931681538134432061469960783011641327367314242160034967059
|
4026198746191160299002328440621332247281903998111725705876523807537106911955134459923896186864053525606180068957178212010117563520184684831944661839228301
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.52336038,
1.64440417,
0.92900993
],
[
3.2832257,
2.19163938,
1.2686102
],
[
0.90252721,
8.72055923,
2.55068026
],
[
2.01392382,
1.62881426,
7.32656338
],
[
7.65188926,
8.10469801,
4.37552526
],
[
0.29765402,
2.91159141,
7.12055159
],
[
5.4251289,
8.55971776,
6.1542389
],
[
1.64553382,
2.07162991,
3.37950263
],
[
7.42043192,
4.76726175,
1.15896739
],
[
1.67842488,
4.3807507,
1.27553633
],
[
3.35161966,
4.6677297,
3.01212859
],
[
0.92771087,
6.55094722,
8.67215078
],
[
8.53474978,
5.83245872,
3.20829599
],
[
7.77872832,
0.02657767,
7.20642886
],
[
3.93392516,
2.58644382,
4.96299276
],
[
1.39344691,
4.33890512,
4.68579522
],
[
3.03312601,
8.31019429,
8.16729989
],
[
5.82336577,
0.80296251,
2.84526475
],
[
4.40911064,
2.19015896,
7.72096424
],
[
6.51808511,
3.85379386,
6.63276918
],
[
2.30321881,
7.12626253,
3.60817054
],
[
2.67092786,
0.22731324,
5.47329147
],
[
7.05734586,
1.98758877,
0.34148338
],
[
7.71445699,
2.17882042,
3.53210546
],
[
4.9045326,
4.50514328,
0.95763237
],
[
4.37528511,
7.03818342,
1.84084437
],
[
6.19442349,
4.16176913,
3.83075229
],
[
7.5063831,
7.78976158,
1.46113009
],
[
5.60215339,
5.88106059,
7.95171089
],
[
3.02158974,
4.21931858,
7.87834731
],
[
8.10439819,
5.88101791,
5.92628538
],
[
4.79931663,
5.6625221,
5.34497031
]
] |
[
true,
true,
true
] |
V32
|
V
|
A
|
[
"V"
] |
[
1
] |
[
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_845"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4348765917221075430332447
|
434876591722107543033244753455988694824277526261608630563450080869514529383619878993201750946713257112937292480513691704864671845767659770003513050910776
| 2025-04-16T21:14:40
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -135.546753
|
[
[
0.06527399,
1.04338337,
0.78250783
],
[
-0.25247408,
0.58075129,
-0.60692134
],
[
0.13415418,
-0.78408746,
1.19287213
],
[
0.80780656,
3.46335638,
0.1605493
],
[
-0.00067369,
-3.58817945,
-0.26107574
],
[
-1.66051132,
-6.45697711,
0.98818488
],
[
0.90517502,
1.34795496,
-0.39035888
],
[
-1.18446576,
7.59435079,
5.95578969
],
[
1.35174089,
0.99936394,
-1.9211874
],
[
-1.57750881,
5.50770681,
-2.19580915
],
[
2.31753633,
-3.36025992,
-0.61477812
],
[
-2.38740884,
-2.33693388,
1.11712255
],
[
-0.19449817,
-0.53650004,
1.76276797
],
[
-0.56678818,
-1.33703781,
1.3602422
],
[
2.21629633,
1.11696697,
0.57631647
],
[
4.22883669,
-5.37875864,
-7.20449127
],
[
-0.75845524,
0.00245011,
0.33232008
],
[
5.93758111,
5.35586809,
-0.06066432
],
[
-0.52613849,
0.6069328,
-1.20690987
],
[
0.33219394,
-1.05860718,
1.13030858
],
[
-0.15185467,
1.1991108,
-0.77696349
],
[
-0.73211516,
1.24699704,
0.72188324
],
[
2.65586733,
2.97749912,
2.19773747
],
[
-2.96039229,
1.69879818,
-2.70823057
],
[
-0.35304762,
0.2146237,
-0.89876226
],
[
-0.37050623,
0.46047983,
1.81104362
],
[
-6.70265567,
-4.54726886,
-2.36655989
],
[
2.19705194,
0.16670953,
0.33427891
],
[
-0.93052756,
-3.50890133,
1.01121699
],
[
1.25729693,
0.26718714,
-0.59919324
],
[
-2.90490804,
-3.03378793,
0.44085685
],
[
-0.19188141,
0.07680877,
-0.06409324
]
] |
[] | null | null | null | null | null | null | 9.935733
| 3.393247
| null |
CO_8712426459225992239441127
|
8712426459225992239441127482139377463535299510806537856766206006035045731864384233526899387543198153163575036142809921677919936514451438811347502517732267
|
5711068291921154654901789467725909012428616837970779654084756657816424115174662921205710396697063996638048611983152752317916140151408762747720776303495207
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.44439913,
1.58694994,
6.0492461
],
[
7.40927959,
3.72920847,
1.17801948
],
[
5.15236955,
3.70966279,
4.53380919
],
[
1.99119686,
5.53872317,
2.75153032
],
[
1.29044969,
3.31804238,
2.56896886
],
[
2.83164922,
8.10423689,
2.96535439
],
[
2.09255156,
0.13828971,
5.17473686
],
[
2.15862803,
5.39658354,
6.67847858
],
[
8.26155255,
7.89862102,
8.58742685
],
[
2.61842381,
1.12683824,
2.24099718
],
[
6.45218332,
6.57643439,
4.59153895
],
[
0.52441576,
7.85838108,
5.97888491
],
[
6.89513818,
5.75453947,
6.92250539
],
[
0.67234367,
5.9224081,
8.3877295
],
[
4.55920212,
0.63281574,
3.51531356
],
[
2.38120529,
3.98691454,
5.52244766
],
[
2.51433266,
3.2357717,
8.62735993
],
[
6.78616717,
2.5489845,
7.8666786
],
[
5.42684296,
5.23704606,
2.55033478
],
[
8.03080784,
4.23215945,
3.53688192
],
[
4.59299359,
5.89942593,
0.3676332
],
[
5.77102636,
1.04492335,
1.38104736
],
[
7.06634174,
8.04704604,
5.1228672
],
[
5.34932385,
7.31225308,
3.52533755
],
[
8.79524782,
6.31443208,
1.9006819
],
[
3.80345768,
7.29156507,
5.8056475
],
[
5.07269717,
1.11468482,
7.4501885
],
[
7.93036341,
0.76979936,
3.09293547
],
[
6.30183849,
7.61350542,
1.1993373
],
[
2.36061707,
7.83763939,
7.67808246
],
[
1.4279115,
2.95722134,
5.69501592
],
[
4.63504246,
6.86489294,
6.15298279
]
] |
[
true,
true,
true
] |
C2H2Au2Ba2Na2O2P4Pb2Pd2Ru2S6Sc2Zn2
|
AuBaCHNaOP2PbPdRuS3ScZn
|
A3B2CDEFGHIJKLM
|
[
"Au",
"Ba",
"C",
"H",
"Na",
"O",
"P",
"Pb",
"Pd",
"Ru",
"S",
"Sc",
"Zn"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.1875,
0.0625,
0.0625
] |
[
11,
11,
82,
82,
30,
30,
15,
15,
15,
15,
44,
44,
79,
79,
46,
46,
16,
16,
16,
16,
16,
16,
6,
6,
8,
8,
56,
56,
21,
21,
1,
1
] | 32
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_438"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4354464203275276724096380
|
4354464203275276724096380139735038223905190524579223636317341746704244291997850096028585395101588968106599299581385301051487979676180636158309935552042111
| 2025-04-16T21:56:50
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -124.24328
|
[
[
0.53063616,
-1.03055679,
0.41951801
],
[
4.02507331,
-2.56298978,
1.33956449
],
[
-2.48859443,
3.31574751,
-0.04959356
],
[
0.32728102,
-0.37690998,
0.48822972
],
[
-0.28892386,
-1.53858634,
-0.23268027
],
[
-4.40563113,
-5.13786348,
3.22996824
],
[
-3.43216794,
4.09673123,
-6.81051635
],
[
0.93387807,
0.45854941,
3.15725268
],
[
-0.13972701,
-0.46028009,
0.18475694
],
[
-0.41598179,
0.11999388,
0.55412633
],
[
2.89590689,
-3.2898708,
-2.4075417
],
[
1.14215322,
1.42103005,
1.34321976
],
[
-0.91556929,
-1.6762574,
0.72865276
],
[
-0.21519849,
0.2443852,
0.48505322
],
[
-1.13318279,
1.23024305,
-3.66117381
],
[
-0.81458655,
-1.01711734,
-0.72807848
],
[
-0.49769034,
1.14255748,
0.49461539
],
[
0.33046544,
0.20694677,
-0.14843664
],
[
0.72001455,
-0.63448451,
1.11368705
],
[
0.54959115,
-1.68642419,
3.70472212
],
[
-0.44402715,
-0.09844373,
0.12969795
],
[
-0.07361129,
0.19708855,
-0.43187003
],
[
-0.67948373,
2.50316316,
2.02034931
],
[
1.04651215,
3.86005905,
2.01746711
],
[
-1.43150803,
3.23154688,
1.37018153
],
[
2.19166446,
0.30873246,
-3.42924544
],
[
2.61535128,
0.518803,
0.3608924
],
[
-2.96728526,
0.57944174,
3.38161803
],
[
-6.1887957,
-2.38362923,
-1.35074545
],
[
-0.64065884,
1.32599562,
-2.23663758
],
[
8.82786145,
-2.77266125,
-5.05940822
],
[
1.03623444,
-0.09494017,
0.02235449
]
] |
[] | null | null | null | null | null | null | 10.545919
| 3.153575
| null |
CO_6006810294286699364895147
|
6006810294286699364895147361629103039879816190352491182085948014779564075938066111213283658924462779783890509923178180181918185129796495813434875833353645
|
10188098640040001070327106283370069968375037220317454043124695325409790422094273018587805967572939225028141884648622601951978706973161692454792915275224561
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.54400026,
2.23530252,
7.9885916
],
[
8.28901392,
4.15653014,
2.12607358
],
[
4.25426065,
1.0911853,
1.00062714
],
[
4.53665054,
2.66585871,
5.87846371
],
[
0.98979074,
6.5343425,
8.57715848
],
[
6.1065935,
0.04502062,
0.42346946
],
[
6.69476702,
5.3467832,
1.51613299
],
[
5.18497294,
8.18966174,
4.925426
],
[
4.4324383,
5.67612619,
5.08970704
],
[
6.80996298,
1.59017962,
4.84991936
],
[
2.65997591,
7.86774314,
0.67710016
],
[
7.69958957,
6.45239901,
5.6142431
],
[
5.40127289,
3.56813978,
2.00660786
],
[
6.04758,
3.03757714,
7.72422719
],
[
1.32624562,
6.65716656,
3.41384956
],
[
3.86827918,
1.75357345,
3.78973804
],
[
6.72730098,
6.20197521,
3.69081601
],
[
1.34765532,
0.33018014,
6.48332758
],
[
7.9664024,
4.75714897,
7.09265163
],
[
1.89038027,
5.75704166,
5.24319444
],
[
1.19512466,
2.22059904,
4.01963672
],
[
4.71195551,
5.4761989,
8.06753807
],
[
8.44797008,
0.44852482,
2.44778468
],
[
1.82674492,
0.54319892,
1.86230009
],
[
8.23448842,
7.38004265,
8.18294347
],
[
2.2735196,
3.56268246,
0.991452
],
[
5.00475941,
6.84904053,
0.80631276
],
[
3.00684094,
3.44234431,
0.03206579
],
[
6.78802344,
8.50692665,
2.45479995
],
[
5.39776081,
8.07190534,
6.77247815
],
[
7.6386119,
8.64206499,
8.73932664
],
[
3.09706742,
1.74253587,
8.31203683
]
] |
[
true,
true,
true
] |
Ag8Cl8Mo8N8
|
AgClMoN
|
ABCD
|
[
"Ag",
"Cl",
"Mo",
"N"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
42,
42,
42,
42,
42,
42,
42,
42,
17,
17,
17,
17,
17,
17,
17,
17,
47,
47,
47,
47,
47,
47,
47,
47,
7,
7,
7,
7,
7,
7,
7,
7
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1197"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4369526552425315335218459
|
4369526552425315335218459795750718060536062839679925959568621192428575128557574227592651343448857535261296622787390689502044931925193868569309196446496341
| 2025-04-16T22:04:30
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -124.390439
|
[
[
0.14616931,
-0.33595189,
0.66267342
],
[
3.15984736,
0.53890998,
6.09199849
],
[
-0.16616316,
1.75205354,
-0.68144602
],
[
0.49605482,
-0.91878544,
0.10934961
],
[
1.05573083,
0.02432637,
-1.49600173
],
[
-0.86570001,
-2.78586715,
-3.29551168
],
[
-1.44149257,
-0.20687387,
-0.10731363
],
[
0.61952361,
0.34126581,
0.7177116
],
[
-0.01903819,
-0.54453937,
1.07616006
],
[
-0.1832918,
0.90357156,
1.97292096
],
[
-4.22444722,
-0.0990483,
-3.09207465
],
[
0.39602035,
0.58008547,
-0.20494973
],
[
-0.48438736,
0.04102629,
-1.08384446
],
[
1.41060311,
-1.10770996,
-0.63071083
],
[
2.83534875,
2.11841337,
2.80056535
],
[
0.23576359,
0.29677739,
0.51179603
],
[
-0.67886665,
0.35569776,
0.25149115
],
[
0.2947704,
-0.01004953,
-0.05636411
],
[
-0.93237408,
0.90852449,
0.48326846
],
[
-2.60828334,
-3.33666377,
0.20949627
],
[
-0.08558103,
0.34024577,
-0.27452248
],
[
0.80967784,
3.79852273,
0.81923764
],
[
1.66481599,
-0.0268524,
0.32520602
],
[
0.09848066,
1.14091347,
-0.42471186
],
[
-0.07385543,
-0.68795473,
-0.08746361
],
[
0.47025186,
-0.58608287,
0.02978268
],
[
1.35527441,
3.22769615,
2.43341669
],
[
-0.88433373,
-1.08177097,
0.5061382
],
[
0.37987613,
0.27390052,
-0.87501672
],
[
-0.7166817,
-2.00602008,
-2.80123773
],
[
-2.370836,
-2.61229173,
-4.00984109
],
[
0.30712326,
-0.2954686,
0.11979767
]
] |
[] | null | null | null | null | null | null | 6.883858
| 2.138498
| null |
CO_1197989682012537432141100
|
11979896820125374321411006489059340895874685825991932180519989086490679551388756503323032265227446956331720102223419327261927306454359797606828649920875825
|
1968311661179539747431061347232944035812131909432212880684536733962550481221868770520997518838642610280241809789619485566865095272305392592298385243657479
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.46429605,
5.41743822,
7.27893065
],
[
5.63466455,
3.69555402,
6.88611537
],
[
6.27731817,
2.14537884,
0.51595236
],
[
7.54087567,
3.62230757,
5.1757325
],
[
1.87170949,
6.01377665,
7.86936885
],
[
5.45565935,
4.81626578,
4.05144986
],
[
0.87586286,
3.79404502,
2.4564613
],
[
5.14402882,
2.01176061,
4.04364426
],
[
7.92193767,
1.38901849,
6.95525301
],
[
0.87036946,
5.57062396,
4.08170858
],
[
4.6342369,
3.27780332,
5.48256236
],
[
2.77392738,
0.14228042,
7.82519232
],
[
0.31313586,
6.33078899,
2.28189746
],
[
2.39393414,
4.2006287,
3.50657358
],
[
5.35187514,
7.7568986,
8.78695778
],
[
8.74861724,
2.39675489,
1.40214184
],
[
7.3664389,
6.97155791,
3.7651262
],
[
6.70934818,
1.54952019,
5.03943977
],
[
3.98171365,
7.88016627,
2.74983183
],
[
0.61669617,
5.28087375,
0.29205079
],
[
4.02014765,
5.38543535,
1.30455442
],
[
1.23461879,
7.20116698,
0.28874454
],
[
2.1746245,
3.64291382,
8.75807583
],
[
0.4220817,
1.56663514,
4.52573546
],
[
7.28278584,
4.66182508,
0.9907546
],
[
4.20730235,
3.41226917,
1.24083397
],
[
6.36098602,
6.41113933,
5.33591124
],
[
1.96953187,
7.48722234,
4.26424803
],
[
0.02643819,
7.54192789,
6.88128998
],
[
3.97821002,
1.16482168,
2.36792776
],
[
4.21090296,
6.93590823,
7.6619253
],
[
4.16572429,
1.12529287,
6.73360811
]
] |
[
true,
true,
true
] |
F16Pt8Rh8
|
F2PtRh
|
A2BC
|
[
"F",
"Pt",
"Rh"
] |
[
0.5,
0.25,
0.25
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
78,
78,
78,
78,
78,
78,
78,
78
] | 32
| 3
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1383"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4372094564686027356408232
|
4372094564686027356408232412337599346397640667842719823835156470413144779608703068683287424411919458857679367231452090008170386582807235384449606807425440
| 2025-04-16T18:22:53
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -69.236606
|
[
[
0.49033098,
-0.33766212,
0.52717534
],
[
-1.67908652,
-1.95736521,
-0.44747207
],
[
0.92821214,
-0.47291911,
1.55175747
],
[
-3.12886978,
-1.35184429,
2.64624496
],
[
0.62718866,
-0.03700762,
-0.55146636
],
[
0.73802797,
1.5009821,
-2.0166096
],
[
-0.52891124,
-0.54466534,
0.92784573
],
[
0.2623666,
0.4623528,
0.84857757
],
[
1.16924294,
1.53908802,
0.71119195
],
[
-1.76670517,
-0.77315632,
-1.64524541
],
[
3.00233553,
2.66628753,
-0.24144584
],
[
0.61371712,
0.2695278,
-0.40817256
],
[
-0.42128122,
0.336271,
-0.49512234
],
[
-1.04776054,
-0.58767961,
-0.37341964
],
[
-0.44323995,
-0.26843746,
0.48606717
],
[
-0.07439773,
-0.32522782,
-0.39141966
],
[
-0.18132892,
0.88477828,
-0.57089338
],
[
0.94806849,
2.75759112,
-1.22627754
],
[
0.35898084,
-0.14611152,
0.50398608
],
[
0.44672866,
-1.06525887,
0.87264741
],
[
0.21130011,
-0.65803807,
-0.45767297
],
[
0.21617712,
-0.02204374,
0.18748264
],
[
0.81739868,
2.12672872,
0.29005688
],
[
-0.08773995,
-1.90425362,
-0.57842191
],
[
0.60649494,
-0.98082885,
-0.06359638
],
[
1.11695288,
-0.16892238,
-0.08855614
],
[
-0.73858428,
1.04190277,
-0.26262715
],
[
-0.21411482,
0.44807126,
-0.13386158
],
[
-1.38061454,
-1.56052072,
-0.80909494
],
[
-1.19231066,
0.41428703,
-0.29602246
],
[
-0.75756807,
-1.2087042,
1.59640733
],
[
1.08898971,
-0.07722157,
-0.0920426
]
] |
[] | null | null | null | null | null | null | 4.315081
| 1.577
| null |
CO_1441124520339090993120779
|
1441124520339090993120779794775204816828346742005845254833212826781010259303160906419906982663398155895087608204795040688479644577220594988512687259883279
|
7309765908870254518991519348840989273700192133876118518339534299881417853707512741326869052903144960472139132646999695853914472967376939387712010067645964
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.44712167,
7.71093594,
6.25329531
],
[
1.91584686,
0.00317504,
2.22653464
],
[
8.58102309,
0.65353138,
3.71472842
],
[
2.0510945,
8.42846356,
4.91653448
],
[
1.90543593,
3.36154034,
0.29548094
],
[
1.8858224,
4.39487074,
2.77757779
],
[
8.21706741,
4.55157375,
5.47693502
],
[
2.37447118,
4.95902387,
5.31987394
],
[
3.80466786,
7.79532336,
0.4805145
],
[
6.83082954,
8.37002795,
2.31106119
],
[
4.11075799,
0.39424185,
3.95345016
],
[
6.405806,
0.13012842,
5.12700056
],
[
4.74283498,
4.52276264,
1.54625504
],
[
7.24411978,
4.84399353,
2.70171678
],
[
4.65745931,
4.10278018,
7.20208201
],
[
8.22810542,
3.99869686,
8.31763346
],
[
8.41663724,
2.3469057,
1.86336075
],
[
3.44112868,
1.67290992,
1.92970246
],
[
0.38919038,
2.08964853,
6.20361518
],
[
1.64132927,
2.47046466,
4.13741654
],
[
0.43841345,
6.75438922,
1.31590668
],
[
0.4448825,
0.45694915,
8.5197097
],
[
0.22017134,
6.2141772,
3.83298634
],
[
4.23576208,
6.9704301,
2.99905593
],
[
4.50691938,
3.67713614,
4.22812271
],
[
5.44113504,
2.04045662,
0.75884565
],
[
3.71189526,
1.00750725,
7.37578283
],
[
6.65130594,
1.99385058,
7.009541
],
[
2.79100782,
6.14425451,
7.89100699
],
[
6.9964385,
6.33949254,
8.72196899
],
[
4.45231802,
7.78783139,
6.15875533
],
[
5.61900117,
5.81252716,
5.23354902
]
] |
[
true,
true,
true
] |
Au16Na16
|
AuNa
|
AB
|
[
"Au",
"Na"
] |
[
0.5,
0.5
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11,
11
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1933"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4388458119664286825004399
|
4388458119664286825004399383625342638017037526691290135542225569746677396739540322123068364139783566430051339164741465903813894376343952578711915968966818
| 2025-04-16T21:22:14
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -146.620909
|
[
[
0.14381848,
-0.51577315,
0.01132755
],
[
-0.52663677,
1.37261132,
-0.20327568
],
[
-0.68493957,
0.11670262,
-2.01416052
],
[
-0.09712658,
0.29708343,
-0.37830839
],
[
0.78310941,
-0.5072459,
0.28976467
],
[
-0.93911842,
0.50695869,
0.11910708
],
[
1.4755808,
-0.03011532,
-0.24116614
],
[
0.3288633,
-0.99153225,
0.12867904
],
[
0.17667568,
-1.03790862,
-0.38560893
],
[
-1.1580868,
-0.52834261,
-0.04329106
],
[
1.11270838,
0.42036412,
1.35098751
],
[
-0.34473979,
0.25850453,
0.06131665
],
[
-0.31258653,
0.25389689,
-0.50089299
],
[
-0.09340188,
-0.79534099,
-1.39180237
],
[
-0.11045834,
1.74500713,
-0.19061166
],
[
-1.25760221,
0.66044056,
-0.22752698
],
[
-0.52284815,
0.11116321,
0.48626028
],
[
-0.13666869,
0.29674158,
0.35569106
],
[
-0.46830341,
0.33642673,
-0.43333304
],
[
0.33350251,
0.19661494,
0.64293684
],
[
0.17034514,
-0.65059463,
-0.39623204
],
[
0.14566105,
-1.10063566,
-0.49382142
],
[
-0.15666639,
0.20681463,
1.5761774
],
[
-0.41463275,
-1.46500271,
0.43492239
],
[
0.02819829,
-0.44400293,
-0.87272047
],
[
0.24526799,
-0.27533569,
-0.12157913
],
[
0.49105708,
-0.06641746,
1.03859225
],
[
0.20575243,
-0.06216187,
-1.9076086
],
[
0.10955074,
-0.18676889,
0.58788675
],
[
1.3714135,
0.77153531,
1.92655519
],
[
0.16383996,
0.51705321,
1.00432811
],
[
-0.06152845,
0.5892598,
-0.21259334
]
] |
[] | null | null | null | null | null | null | 2.4875
| 1.140405
| null |
CO_1125545678343306407047632
|
11255456783433064070476323294504803140399871614594062209576413691327393958323711734161743552932348327753010009968586068612029519805197361754133633689943562
|
7015135799636902249735918255939238331928262533159765577438835326555096257788135864480818061083918808741666170057430928350732504811172968423473711075256787
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
3.6520799,
5.52841969,
7.85408906
],
[
7.49241337,
2.74078103,
8.71928059
],
[
7.56288764,
3.64611421,
4.39703158
],
[
5.71421655,
3.5485589,
1.94094472
],
[
4.4498205,
8.09008086,
0.50267307
],
[
6.34963437,
6.75150784,
2.77240146
],
[
8.54605101,
5.7369437,
1.53640485
],
[
1.66978891,
2.07377104,
6.51732717
],
[
3.91471978,
2.77140547,
4.88248763
],
[
3.00088386,
7.55267462,
3.27975894
],
[
0.28275157,
4.61588195,
3.11551205
],
[
3.31075492,
0.8315494,
6.03358554
],
[
4.26845813,
0.69090041,
2.54786787
],
[
1.39470214,
5.57840703,
4.20038414
],
[
2.86816631,
8.0062246,
6.00132632
],
[
7.18533754,
7.26158206,
0.39592819
],
[
4.27126014,
5.10332126,
3.27721522
],
[
1.7900747,
3.57727779,
2.04622035
],
[
5.56333923,
3.93383531,
9.49159939
],
[
1.4849318,
7.44789672,
1.56589664
],
[
1.38283376,
4.92913212,
0.67906362
],
[
8.12781578,
0.86614405,
10.05555813
],
[
8.36253044,
8.34692971,
8.52802474
],
[
7.1790429,
1.23562886,
5.33263262
],
[
0.83911564,
1.49747734,
3.95331112
],
[
8.32293871,
1.08225066,
0.90171506
],
[
6.41908872,
1.27668825,
2.62727045
],
[
0.59215464,
8.07366226,
6.44223272
],
[
2.25317497,
1.16078758,
1.31987082
],
[
8.78044376,
4.99108966,
5.74047109
],
[
5.66793207,
5.46358446,
16.2120193
],
[
6.9006564,
6.38949106,
6.72989592
]
] |
[
true,
true,
true
] |
Ba2Cu2F4Mg2Mn8N2Ni2P4Pb2Rh2Sn2
|
BaCuF2MgMn4NNiP2PbRhSn
|
A4B2C2DEFGHIJK
|
[
"Ba",
"Cu",
"F",
"Mg",
"Mn",
"N",
"Ni",
"P",
"Pb",
"Rh",
"Sn"
] |
[
0.0625,
0.0625,
0.125,
0.0625,
0.25,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625
] |
[
56,
56,
25,
25,
25,
25,
25,
25,
25,
25,
7,
7,
15,
15,
15,
15,
28,
28,
9,
9,
9,
9,
12,
12,
50,
50,
45,
45,
29,
29,
82,
82
] | 32
| 11
| 3
|
[
1,
1,
1
] |
[
"hme21_test_192"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4392810115961033733522923
|
4392810115961033733522923500241844811678891055492480161884095383649517735784624486217749158080134007483212273670892635199046424740279206398381875255196921
| 2025-04-16T21:28:46
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -77.979548
|
[
[
1.18519243,
0.79739846,
0.08491001
],
[
-1.69838566,
0.81151608,
1.24817173
],
[
-1.72449884,
-0.24860028,
-1.05187377
],
[
0.60812852,
-1.53178592,
0.2184922
],
[
-2.85438714,
-2.58643073,
2.69796925
],
[
-1.21536658,
-1.10352247,
-0.07510455
],
[
2.4441167,
-1.42077612,
-1.14670013
],
[
0.25563906,
0.45705132,
-0.49863317
],
[
0.49497866,
-1.04333201,
0.91997823
],
[
-0.38843261,
1.9987614,
-1.87873609
],
[
-0.10719349,
0.47078068,
-0.66188812
],
[
0.41215523,
1.18193147,
0.78474401
],
[
0.55814651,
0.66685435,
0.39719909
],
[
0.12049705,
0.29176553,
0.12848748
],
[
0.03183695,
0.14867891,
0.26501525
],
[
1.87757321,
1.10970934,
-1.43203142
]
] |
[] | null | null | null | null | null | null | 4.702785
| 1.766396
| null |
CO_3958665962881242534775644
|
3958665962881242534775644965493646236129677360626154247558656706281681569593505263199462412698892961762841158814662674944583770100244075391339486576092585
|
2455238547529536665129240440862585768938951832597707978272734610453806059705929103424247078423388296036833737902127444517278292205350922822360398557561532
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
1.51016012,
4.00559642,
2.40206904
],
[
1.12123613,
1.4283255,
2.25861321
],
[
4.06215488,
5.48690919,
3.2514153
],
[
4.7730151,
6.54861844,
6.41912999
],
[
4.2664832,
3.07146007,
2.63920734
],
[
3.66646301,
0.35894411,
4.54548605
],
[
2.80957236,
0.45647161,
1.18718348
],
[
0.27769728,
6.43912647,
0.89933991
],
[
5.55549477,
4.19535935,
4.6560752
],
[
4.65455564,
1.74228544,
4.0660564
],
[
6.8177732,
1.80616562,
4.20930069
],
[
5.04971348,
2.13234658,
6.79584171
],
[
3.34408207,
4.760161,
0.57093029
],
[
1.58605916,
2.94467026,
6.01973526
],
[
0.45385676,
6.18283582,
4.15626365
],
[
6.05168284,
4.44072454,
1.92335248
]
] |
[
true,
true,
true
] |
BaCaIrMgNPbPd2RhRuSTi2VZn2
|
BaCaIrMgNPbPd2RhRuSTi2VZn2
|
A2B2C2DEFGHIJKLM
|
[
"Ba",
"Ca",
"Ir",
"Mg",
"N",
"Pb",
"Pd",
"Rh",
"Ru",
"S",
"Ti",
"V",
"Zn"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.125
] |
[
46,
46,
44,
45,
22,
22,
30,
30,
77,
7,
16,
82,
23,
56,
20,
12
] | 16
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2157"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4401081974451980092323639
|
4401081974451980092323639299776601165121943638157097817138578954667073238338258436724546513236439369068512649330946940679925255700935182935005734904724011
| 2025-04-16T19:01:13
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -133.991233
|
[
[
-5.23593934,
0.44620974,
-2.88347839
],
[
-1.22693957,
1.65780937,
-3.33740883
],
[
-1.16578383,
-0.43946482,
0.23159699
],
[
1.05518055,
-0.32326508,
1.95496961
],
[
-0.04938838,
-0.64296101,
1.68679468
],
[
1.04621545,
-4.82318287,
1.65841472
],
[
1.00012872,
3.62826559,
4.62176356
],
[
7.6480419,
0.34617192,
1.25711827
],
[
0.57504452,
-0.11086121,
-2.72901734
],
[
-0.68848913,
-0.46426702,
0.27322049
],
[
-0.6888636,
-1.77649058,
1.6114553
],
[
0.84795264,
-0.39199344,
-0.81144486
],
[
1.81775557,
0.83959748,
1.31522981
],
[
0.66524705,
0.15561924,
-0.44276981
],
[
1.22102299,
-0.71731424,
0.97282774
],
[
-4.03973438,
2.10597625,
-2.34014381
],
[
-0.89661774,
0.22259031,
0.32545019
],
[
-1.73497687,
-0.12506587,
-0.76147056
],
[
-2.0158009,
2.22197566,
-2.6955942
],
[
1.05853839,
-3.08082381,
-0.7943414
],
[
-5.04156279,
4.77964933,
2.0220606
],
[
0.15879931,
3.29142704,
0.58137139
],
[
-2.36535478,
-1.24432869,
2.23788426
],
[
4.99779014,
-6.2180786,
-4.13067267
],
[
2.70506888,
0.9588223,
1.33309278
],
[
-0.99185474,
0.35090412,
-0.10347397
],
[
-0.61980322,
-1.01340973,
-0.25507926
],
[
0.68948576,
0.04260315,
-1.99315478
],
[
0.38719768,
2.60920039,
-0.7649566
],
[
7.69232229,
-0.5729154,
1.20908792
],
[
-5.77285314,
0.85240295,
0.57351071
],
[
-1.03182945,
-2.56480248,
0.17715746
]
] |
[] | null | null | null | null | null | null | 8.983589
| 3.489313
| null |
CO_2201718395288730335053376
|
2201718395288730335053376600269592830328402432112465073160994761333748473608223801152737779740414433642362466240518279921184269197648076854276905797684034
|
12674006687959626981659820832908094589271873781395249731083957300061719949422651907571337936868043620998834438829104162103733425733388613623668560884491931
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.26089897,
4.88843001,
7.15886186
],
[
2.09770669,
1.17985393,
7.67417218
],
[
1.68640287,
4.61959837,
1.96347906
],
[
6.20820702,
4.26503466,
7.34984193
],
[
4.11210422,
0.75467436,
0.13305943
],
[
0.58241322,
7.71280418,
0.30304762
],
[
1.59202921,
0.66581337,
0.88843911
],
[
2.03739175,
4.76394081,
7.8463301
],
[
5.5019345,
8.03500632,
7.39394198
],
[
4.11821652,
2.17299746,
5.91639673
],
[
0.56904373,
2.07957112,
2.30552335
],
[
8.66251329,
2.94598779,
5.37220614
],
[
3.31610004,
5.75313332,
2.95746466
],
[
3.86197134,
2.49717204,
2.56665746
],
[
8.43746754,
6.25102174,
1.1557942
],
[
7.8202263,
7.97574272,
8.46134978
],
[
7.92180277,
2.57338928,
0.22354825
],
[
5.48694344,
0.4555584,
1.59722658
],
[
2.9135861,
0.22815118,
2.90462181
],
[
2.79905111,
7.71169819,
0.05891195
],
[
4.88453557,
4.56100964,
4.73047538
],
[
4.78705392,
2.48488838,
0.33915649
],
[
3.75304706,
6.1589029,
6.23576958
],
[
6.0458259,
3.37156855,
4.01499067
],
[
6.87549711,
1.19812818,
2.51861799
],
[
1.67321326,
0.91694381,
4.88444818
],
[
7.47769062,
0.71845638,
5.57843581
],
[
0.63211984,
7.52215702,
6.61533118
],
[
7.65410686,
5.22605098,
4.8589464
],
[
6.40896986,
7.44324222,
3.80762545
],
[
4.28453397,
7.67268691,
4.18261158
],
[
6.33739542,
7.19638594,
1.20271712
]
] |
[
true,
true,
true
] |
Ag2Au2Ba2Co2Cr2F6K2Mo2P2Pb2Pd2Pt2Ru2Ti2
|
AgAuBaCoCrF3KMoPPbPdPtRuTi
|
A3BCDEFGHIJKLMN
|
[
"Ag",
"Au",
"Ba",
"Co",
"Cr",
"F",
"K",
"Mo",
"P",
"Pb",
"Pd",
"Pt",
"Ru",
"Ti"
] |
[
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.1875,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
46,
46,
56,
56,
22,
22,
15,
15,
82,
82,
78,
78,
9,
9,
9,
9,
9,
9,
44,
44,
27,
27,
42,
42,
24,
24,
47,
47,
79,
79,
19,
19
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2147"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4408394562255260838277932
|
4408394562255260838277932119163638957881926779764584149836433921699284260513999344120876431591915809139566454703440386249360119861344895603259700503170236
| 2025-04-16T17:29:32
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -17.063408
|
[
[
-1.18660352,
1.9938554,
1.0871623
],
[
-0.13625205,
3.87877242,
-0.06031832
],
[
0.60363368,
-4.41843929,
-0.66766123
],
[
1.09065757,
-0.55377139,
0.16363087
],
[
1.3555177,
-1.63152277,
-0.89221108
],
[
-0.80584567,
0.15905656,
0.49421911
],
[
-0.20057943,
-0.32365714,
-0.19080764
],
[
-0.72052828,
0.89570621,
0.06598598
]
] |
[] | null | null | null | null | null | null | 4.509185
| 2.12804
| null |
CO_1074276763782894067547896
|
10742767637828940675478961455646619414991567966580694484386075556468673801086322213148499890884184841195592121541107932371685712278055010872475339970900624
|
8087903698661601550434602349171438605508264888884466355488147252383099660056753152625446380407567890313437224801478454367140290976506446341249744067403871
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.77627014,
5.54242427,
1.89374442
],
[
6.73883971,
3.08450102,
4.54177926
],
[
7.19059519,
0.55908688,
4.51677952
],
[
5.70303756,
8.5517373,
1.9818861
],
[
6.16947663,
3.95530617,
1.00320334
],
[
3.46064963,
0.6901877,
3.33730522
],
[
0.16246771,
7.44941718,
4.60553421
],
[
0.99866342,
5.36733956,
4.51976791
]
] |
[
true,
true,
true
] |
HBaKSiTiVZn2
|
BaHKSiTiVZn2
|
A2BCDEFG
|
[
"Ba",
"H",
"K",
"Si",
"Ti",
"V",
"Zn"
] |
[
0.125,
0.125,
0.125,
0.125,
0.125,
0.125,
0.25
] |
[
23,
56,
14,
30,
30,
19,
22,
1
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_646"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4411345743535609542127803
|
4411345743535609542127803738818539313560446682542877514285357470713858172209364250348622304969140902780940534215381061296915047543814635875119823980557624
| 2025-04-16T17:32:46
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -5.768337
|
[
[
-1.28260134,
-0.68047643,
1.25107268
],
[
-0.99591215,
0.59084828,
-0.05402051
],
[
2.19365874,
0.78548556,
0.41023394
],
[
0.90242356,
0.49475111,
0.83153854
],
[
-0.11973429,
-1.21733173,
-1.54320392
],
[
-2.67376445,
0.3705698,
-1.92007992
],
[
3.22731022,
-2.97673368,
-0.32490759
],
[
-1.28349888,
1.31802716,
-0.5227755
],
[
-2.01750576,
0.83322229,
0.25713496
],
[
2.10017433,
-1.08837779,
-0.26059316
],
[
0.44069958,
-1.98917002,
1.51149652
],
[
0.36100764,
-0.36374904,
0.11430224
],
[
0.06163404,
0.68994076,
-0.58978035
],
[
0.46006168,
-0.36344534,
-0.92925593
],
[
-3.27170682,
-0.44577241,
-1.0902599
],
[
0.28667346,
4.10488725,
-0.65710792
],
[
-0.94316193,
0.46851931,
-1.37569695
],
[
2.6887828,
0.02266361,
0.71016128
],
[
0.08337065,
1.26959634,
0.5222109
],
[
-0.99062522,
0.82413922,
1.74387935
],
[
0.02538275,
-0.39060263,
-1.58637106
],
[
0.212178,
-1.58943068,
-0.52323333
],
[
-0.37654082,
0.02875188,
0.28432855
],
[
0.55093443,
-0.61196711,
0.19867377
],
[
1.18748158,
-0.10773022,
-0.4334116
],
[
-2.42440089,
0.87502916,
0.94103462
],
[
1.34752721,
-0.78672682,
-0.54790258
],
[
0.35906161,
0.55770097,
1.06569569
],
[
0.22977557,
-1.41643802,
0.02361637
],
[
-0.04072685,
1.8122544,
0.97736258
],
[
1.72674485,
-1.75699516,
0.12479446
],
[
-2.02470329,
0.73856001,
1.39106377
]
] |
[] | null | null | null | null | null | null | 4.402504
| 1.993739
| null |
CO_7780031104297194122900182
|
7780031104297194122900182596075054137398088470974799085178328946562673265295181431178174343271522928412358432190980442262088768104640016796808621537515592
|
11775642244493246692783390146314060603907363132609079906312215577846486299320627782538820932354265192554744895591352490367071758843036936981376097528125846
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.18899321,
6.83755459,
2.32176877
],
[
4.09372814,
5.1735765,
1.76090922
],
[
7.00045914,
1.09090696,
5.05716068
],
[
0.86915479,
3.9669527,
1.31157277
],
[
1.11263442,
6.05714516,
4.75064022
],
[
4.87356549,
8.09067433,
2.38315079
],
[
7.42581382,
6.99447936,
8.5975098
],
[
7.78210127,
4.45759072,
0.73454031
],
[
0.1974397,
7.67357518,
5.72762142
],
[
0.88842767,
6.2979261,
1.66241416
],
[
5.92392214,
6.70134221,
1.26512593
],
[
1.10119988,
6.95239741,
7.93184269
],
[
2.57243659,
2.65503568,
1.2112474
],
[
3.56833154,
0.22256925,
8.13429901
],
[
5.24709979,
7.19095045,
8.53406576
],
[
6.78530406,
8.37290186,
8.47599588
],
[
3.75214224,
4.69222758,
8.18331738
],
[
6.43659544,
8.1901879,
3.39896313
],
[
0.49073209,
2.16759734,
3.95079969
],
[
5.01352597,
4.48513384,
3.8498071
],
[
0.23261075,
1.95591792,
8.17587936
],
[
3.24052634,
7.13680114,
4.42304553
],
[
6.22525218,
3.52946308,
6.59624011
],
[
0.04788089,
4.69611226,
6.55923611
],
[
4.96355719,
2.01324332,
0.30318288
],
[
8.75045626,
0.46643494,
1.71574286
],
[
6.52749504,
3.12551694,
2.42258166
],
[
3.31021874,
1.89156114,
3.25011139
],
[
6.15098,
6.99106478,
5.90457718
],
[
1.92311046,
0.17790942,
5.65996244
],
[
2.19733782,
8.69229231,
1.06271211
],
[
5.1069671,
0.65295745,
5.48397626
]
] |
[
true,
true,
true
] |
K16Li16
|
KLi
|
AB
|
[
"K",
"Li"
] |
[
0.5,
0.5
] |
[
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19,
19
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2250"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4413071622250503951264143
|
4413071622250503951264143724047383612883901604681850220512320351466415688851696698886340927416981921616705912200101089717897497364498873264647829098913262
| 2025-04-16T17:26:48
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -117.206635
|
[
[
-2.63005421,
1.53499195,
-1.05490202
],
[
0.32213583,
-2.44726832,
3.0564944
],
[
0.12909899,
0.5900765,
1.35131453
],
[
-0.60593073,
-0.12681289,
-0.11941529
],
[
0.52317988,
2.11340498,
0.61532274
],
[
-0.13814666,
0.58506096,
-1.50784195
],
[
2.05909452,
0.93114468,
-1.41825073
],
[
-0.66572768,
0.79293204,
-0.61083593
],
[
-0.21361397,
0.35261995,
0.90085957
],
[
1.00354373,
-0.34670773,
1.69874461
],
[
-1.51780178,
0.30148382,
1.23365438
],
[
-5.43093775,
3.18654449,
0.36643453
],
[
0.83041026,
-0.33692201,
0.36075105
],
[
0.59782739,
-0.44936345,
-0.39503992
],
[
-0.0470879,
-0.89253003,
-0.18155722
],
[
0.54815605,
-2.28764414,
-3.48658193
],
[
-0.62348883,
1.8740621,
-1.49659801
],
[
1.00427542,
-0.70852823,
-1.55102432
],
[
1.1077512,
-0.2534136,
-0.07684103
],
[
-0.67980771,
-1.1345744,
-1.31374708
],
[
1.12201587,
2.33066211,
1.38555668
],
[
-1.85876618,
0.54100383,
3.47444245
],
[
-2.67055357,
-1.18455906,
-1.89933438
],
[
5.24330796,
-3.71238599,
-0.07551766
],
[
0.10759264,
-0.86775368,
-1.56294011
],
[
-0.91775301,
-0.98143432,
-0.70215277
],
[
-1.04039522,
0.17294359,
1.1908277
],
[
-0.77882798,
2.02011177,
-1.03111443
],
[
0.62436931,
0.5641666,
-0.15401889
],
[
1.73663919,
0.33863107,
0.76654143
],
[
3.19358271,
-3.34669411,
0.41593036
],
[
-0.33408778,
0.84675151,
1.82083926
]
] |
[] | null | null | null | null | null | null | 6.424935
| 2.383422
| null |
CO_1011037318164334075665148
|
10110373181643340756651489352385503841648171021718748267250165140576624412163978116029559117939061830888059972769806775253294721710452300780843290736874587
|
11796697168241500761603747332166978209541158063446095957553761860766013290215526321763289830603631277824467320794880054688948762312762901604649551273436418
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.18011659,
2.41939148,
8.01250745
],
[
5.44541034,
8.67507414,
0.87587535
],
[
8.75166503,
3.4804638,
6.25253262
],
[
0.94838832,
6.14602322,
4.42356191
],
[
5.90920352,
4.15258334,
6.53000366
],
[
2.83375567,
0.73070078,
4.89576032
],
[
1.98860552,
4.18197674,
8.21385849
],
[
6.14550816,
6.35551787,
3.37407426
],
[
3.03105308,
1.29784899,
7.47337853
],
[
4.23239907,
6.90133382,
7.52691702
],
[
8.2317906,
8.22077282,
2.6019943
],
[
5.10645511,
0.85475157,
2.96079784
],
[
2.57484964,
4.07016826,
5.66113926
],
[
0.94511604,
6.78052522,
0.88007647
],
[
0.0276562,
0.86208989,
5.48335075
],
[
3.96411893,
3.15166773,
1.39827345
],
[
5.35944376,
0.75301442,
7.98026082
],
[
6.1647271,
0.38396406,
6.14793925
],
[
0.76974735,
3.00077879,
3.85815628
],
[
6.95959854,
4.43152996,
2.02586032
],
[
7.19232193,
3.31217586,
4.22286638
],
[
0.32826534,
3.69442163,
1.09016838
],
[
5.82638654,
2.72058195,
3.40342402
],
[
6.50521379,
0.17141907,
3.2715393
],
[
2.97643878,
7.18107993,
5.608185
],
[
4.92657044,
2.22353683,
5.59925511
],
[
1.04133533,
7.34785718,
6.89562562
],
[
3.63240495,
6.92982814,
3.2624123
],
[
1.7266759,
0.0929214,
2.41003268
],
[
7.63675748,
6.68679176,
5.35532325
],
[
0.17319368,
1.45634782,
8.6889653
],
[
3.46482752,
4.53286161,
3.21588432
]
] |
[
true,
true,
true
] |
Ag2Au6Co2Cu2Fe2In4Mg2Mo2N2P2Pt2Rh2Si2
|
AgAu3CoCuFeIn2MgMoNPPtRhSi
|
A3B2CDEFGHIJKLM
|
[
"Ag",
"Au",
"Co",
"Cu",
"Fe",
"In",
"Mg",
"Mo",
"N",
"P",
"Pt",
"Rh",
"Si"
] |
[
0.0625,
0.1875,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
27,
27,
14,
14,
79,
79,
79,
79,
79,
79,
26,
26,
49,
49,
49,
49,
15,
15,
45,
45,
42,
42,
7,
7,
29,
29,
47,
47,
78,
78,
12,
12
] | 32
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2118"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4431841915867225867667889
|
4431841915867225867667889037002043602767665997763113519090723425195405576649471611779023434272247495372617050329064986362421122190638985775023850152917942
| 2025-04-16T19:01:02
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -40.671143
|
[
[
-2.6910692,
-3.37036812,
3.81422606
],
[
1.15276325,
1.7381309,
-0.87392836
],
[
-0.74365027,
1.33909968,
-0.76311631
],
[
0.55634584,
1.35035114,
1.32892351
],
[
2.30862932,
5.26446931,
-0.94120378
],
[
2.7140656,
-1.64061718,
-0.04525767
],
[
-0.61646432,
0.64654006,
0.0689044
],
[
0.23805911,
0.52237282,
-0.73509608
],
[
-0.80591038,
1.50583112,
1.3843582
],
[
0.89340914,
-4.49827251,
-2.31700739
],
[
-0.45086451,
-2.1600487,
2.45603473
],
[
-0.34064222,
5.73432769,
-0.87365025
],
[
0.00906039,
-0.37977568,
0.28111094
],
[
-2.22008669,
0.64783786,
-4.72115529
],
[
-0.13858288,
-4.92523198,
2.4421202
],
[
0.13493783,
-1.77464642,
-0.5052629
]
] |
[] | null | null | null | null | null | null | 5.82497
| 3.253633
| null |
CO_2918026330126429650935534
|
2918026330126429650935534874201953881474410520861691711611187384629947793134820270264785018402880873762275583361471991917133321060220126094460406647680422
|
7944481433494740659747032359808090094623002647748447135542787453097315189681444117452689794863742747318297799861646202129479683093121929402080876731830903
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
1.87496834,
5.04280028,
6.5801708
],
[
3.86902257,
3.70244133,
2.26824829
],
[
1.11945414,
2.62243681,
0.75106437
],
[
4.00609118,
4.60991482,
4.59198649
],
[
2.55356157,
0.17575264,
6.01892781
],
[
3.22988911,
2.9426159,
6.65744723
],
[
1.09327141,
3.26091542,
6.25732863
],
[
4.16979136,
0.68853778,
1.01062192
],
[
5.78963931,
2.96368373,
4.37084662
],
[
2.54910187,
1.59479922,
2.21868129
],
[
6.4408911,
0.91307923,
1.18865145
],
[
1.19383075,
4.82021393,
4.15878876
],
[
5.48008797,
1.3738711,
6.08627145
],
[
6.8898277,
3.5086996,
2.63977777
],
[
1.48562323,
2.51922874,
4.31026512
],
[
4.25494685,
1.26100975,
3.8909213
]
] |
[
true,
true,
true
] |
H2AgBaInMgMo2Na2NiRuScV2Zn
|
AgBaH2InMgMo2Na2NiRuScV2Zn
|
A2B2C2D2EFGHIJKL
|
[
"Ag",
"Ba",
"H",
"In",
"Mg",
"Mo",
"Na",
"Ni",
"Ru",
"Sc",
"V",
"Zn"
] |
[
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.125,
0.125,
0.0625,
0.0625,
0.0625,
0.125,
0.0625
] |
[
42,
42,
44,
30,
49,
21,
1,
1,
28,
12,
11,
11,
23,
23,
56,
47
] | 16
| 12
| 3
|
[
1,
1,
1
] |
[
"hme21_test_486"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4802357084480103221932239
|
4802357084480103221932239770311639706637386191509083123321738990850281366612281130553893655923640892906942633093189355526420510364844602389249540765912772
| 2025-04-16T16:51:35
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -225.741333
|
[
[
1.51083242,
0.75467915,
-1.73108952
],
[
0.29898017,
3.1489695,
0.10046274
],
[
-0.29462055,
-3.33924284,
1.01943866
],
[
1.16695156,
-2.35077365,
-0.84984045
],
[
-0.67135634,
0.03848807,
-0.13454926
],
[
-1.54073994,
-0.1057569,
0.0816089
],
[
0.08182247,
0.69971524,
-1.11169557
],
[
-0.12882986,
-0.34361411,
-0.16494157
],
[
-1.91249397,
2.34518409,
2.43822432
],
[
-0.6070067,
0.09347876,
0.72191024
],
[
0.00770116,
-1.82660094,
1.60627692
],
[
-0.47681678,
0.21160269,
-0.5310996
],
[
2.24959566,
1.61082862,
2.62123975
],
[
-3.4386899,
-1.16684445,
-0.55247349
],
[
-1.81351501,
-2.59363581,
-0.37044062
],
[
-0.37640125,
0.74696963,
0.94333967
],
[
-0.82136103,
-0.88240787,
-2.78959622
],
[
-1.36788731,
2.58922532,
1.12979705
],
[
-0.17569363,
-0.72811445,
-0.09095554
],
[
2.73606124,
2.19655619,
-1.88586177
],
[
-0.64640171,
1.83983254,
0.87778855
],
[
-1.10066995,
0.97921666,
-1.17327974
],
[
0.92167511,
-1.60605179,
1.51008367
],
[
-0.53530685,
-3.2403755,
0.13069097
],
[
0.27028411,
-1.08023165,
-0.79323126
],
[
3.25037863,
1.81194529,
-0.05879649
],
[
1.7048929,
0.96672268,
-0.64440355
],
[
0.74461326,
0.14625492,
-0.95181856
],
[
2.44346732,
-3.15775768,
-0.96682493
],
[
-1.77571274,
0.95092697,
0.93859898
],
[
-0.42057529,
0.4088415,
-0.21649237
],
[
0.71682281,
0.88196986,
0.89793009
]
] |
[] | null | null | null | null | null | null | 4.108128
| 2.285184
| null |
CO_3291389506975350237328500
|
3291389506975350237328500655537755154262841114749827561101744589961573719337554990026688823029454167698529258107968947169293771248448373397414095241254545
|
12047944422303017082819210601753094668716598014225862744633653579929030773760630864807534612515336995757545646816974107651952242389057301884026902227217844
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
3.28226298,
3.27882975,
5.34163494
],
[
4.384281,
6.49526222,
4.04868526
],
[
2.76729878,
1.96490818,
7.36910566
],
[
1.27900414,
0.97655298,
3.81781022
],
[
7.30648556,
4.49795905,
7.20442791
],
[
0.80827349,
3.13040807,
1.65419848
],
[
7.50447482,
6.55638931,
0.3728699
],
[
5.01150206,
4.25574362,
8.72287724
],
[
0.89556166,
5.56875889,
8.29881114
],
[
8.5312172,
0.83852322,
8.07494591
],
[
3.91641686,
1.48016009,
2.64820468
],
[
8.73258373,
7.9006657,
2.60115205
],
[
7.80690566,
4.06559041,
3.69079709
],
[
5.80263957,
3.17415886,
2.81848195
],
[
4.75972913,
6.8246501,
7.31245715
],
[
4.70263737,
0.31741098,
0.03501916
],
[
7.2389753,
4.44386923,
1.45719939
],
[
1.60012688,
6.8003122,
4.23357616
],
[
2.29412885,
8.40991906,
1.52305736
],
[
2.29862019,
6.00861395,
6.58937655
],
[
1.07427734,
2.95892098,
4.36547003
],
[
0.74624405,
5.54449755,
2.24961748
],
[
5.42672618,
4.8346276,
5.00585501
],
[
1.80329723,
3.95080717,
7.36325656
],
[
3.64048318,
0.19028469,
6.04100526
],
[
6.28296029,
8.22015066,
7.33177174
],
[
2.74781874,
2.24610602,
0.97917063
],
[
7.60446271,
1.49760213,
2.4663709
],
[
2.81244357,
4.98717525,
3.32323244
],
[
6.33076682,
7.37609013,
2.00016907
],
[
6.10820355,
0.87639948,
4.55151893
],
[
5.29919122,
2.32865239,
7.30787376
]
] |
[
true,
true,
true
] |
Rh16Ti16
|
RhTi
|
AB
|
[
"Rh",
"Ti"
] |
[
0.5,
0.5
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1532"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4432615384184175086408089
|
443261538418417508640808903446913982715954389857326716856184173077781124573814980086821283238368300286638518967935806530624536868025475533331026312422266
| 2025-04-16T16:31:33
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -163.912908
|
[
[
0.65454536,
1.66476592,
0.14304766
],
[
-0.39246797,
-1.34955594,
0.31685079
],
[
-0.44325367,
-0.47097438,
-1.79218003
],
[
1.2417895,
0.86876218,
3.06634046
],
[
1.93331928,
-0.28709447,
0.14815662
],
[
-1.09192763,
-1.44565687,
1.15176736
],
[
1.27988191,
1.37949082,
-1.39128949
],
[
-3.38418057,
-0.40795643,
7.15291664
],
[
1.66718385,
-0.1780502,
4.55375686
],
[
1.34409281,
-1.59490441,
0.44305232
],
[
-0.37610003,
-1.00811621,
0.91172799
],
[
-2.7677526,
0.34370032,
2.95358468
],
[
1.66381906,
0.38405574,
-1.54041001
],
[
-0.9186473,
2.18437292,
-1.31573799
],
[
-0.77996763,
-1.24304847,
-3.46632642
],
[
-0.81632952,
-0.72593353,
-1.43798132
],
[
-0.94242174,
1.64932622,
0.47822242
],
[
1.2281969,
0.12038249,
0.13700976
],
[
-2.3267174,
1.6719735,
-1.47197205
],
[
2.14898904,
-0.50174068,
-2.71888547
],
[
-0.34673553,
0.13223809,
-4.35870252
],
[
2.44213774,
0.23414638,
-0.11059509
],
[
0.66893128,
0.59454253,
4.00454448
],
[
0.37919989,
-1.54618853,
-0.67732469
],
[
-1.53845714,
-0.13631007,
0.53435528
],
[
-0.89770066,
0.69665205,
0.21043482
],
[
0.78134939,
-1.1019019,
-5.25118922
],
[
-2.26204901,
-0.21690024,
0.20302729
],
[
2.22856554,
-0.92481173,
-0.39129707
],
[
-0.37729315,
1.21473491,
-0.48490407
]
] |
[] | null | null | null | null | null | null | 7.923593
| 2.761861
| null |
CO_9453596219553545665980589
|
9453596219553545665980589624811414971322882145465180063842499523068796179943314857171241285951284142541897016636690092556228785470407699931793298722367359
|
1133230093872406770836343072403760744759245999699867818739670000025620703435955500367926931360250297008231346809935556440411731659386248541346145716746497
|
[
[
6.52,
0,
0
],
[
0,
6.52,
0
],
[
0,
0,
13.04
]
] |
[
[
0.20650066,
0.15813921,
6.40173124
],
[
6.30986549,
5.30477352,
3.62613725
],
[
1.7886745,
6.00387843,
0.31511108
],
[
0.89794516,
0.93905265,
2.31723591
],
[
5.94551485,
3.76323603,
0.92706172
],
[
1.65083772,
4.60709433,
7.478129
],
[
3.906037,
1.97211842,
11.96803898
],
[
3.68687581,
3.36782157,
2.12000956
],
[
3.15638116,
5.88741102,
10.03447091
],
[
6.19481167,
1.92635278,
8.82529583
],
[
4.84153717,
2.27689706,
10.06863232
],
[
1.87205526,
4.10563331,
11.99552325
],
[
0.06959937,
0.41803476,
12.33586791
],
[
0.09669466,
0.00590269,
8.58861748
],
[
2.76286741,
5.85100803,
8.4248699
],
[
4.75444203,
4.26945991,
3.44435522
],
[
1.24334098,
2.57195444,
7.85278124
],
[
0.30285556,
5.50288828,
1.50226538
],
[
6.41751179,
1.83788264,
1.2765804
],
[
2.73235016,
4.18572271,
11.06969408
],
[
5.38730329,
4.568582,
11.71235431
],
[
4.23854455,
1.66477051,
5.35059914
],
[
5.21041203,
4.57689297,
10.31788696
],
[
0.20245682,
4.87225034,
6.41665122
],
[
0.94946281,
0.7593209,
11.40625139
],
[
3.3892043,
0.15358532,
11.96450996
],
[
4.05570478,
3.53329349,
0.50745134
],
[
3.0433717,
1.52515038,
5.42810473
],
[
1.80609646,
2.9070012,
2.54759064
],
[
0.90074491,
0.1338912,
4.2661917
]
] |
[
true,
true,
true
] |
Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_166"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4430053242028181821739940
|
4430053242028181821739940075484371494707119360964676024614184111658978096892967721893062545813340884677210735819233885418420026295391220571644062728427958
| 2025-04-16T16:00:34
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -124.538584
|
[
[
-1.35339611,
1.97078232,
1.04507878
],
[
0.92301662,
-0.82558165,
-0.23567473
],
[
-0.87840772,
2.37318163,
0.09570816
],
[
1.87951458,
-1.31942228,
-3.09150338
],
[
-1.84474101,
-1.78842376,
-0.81095258
],
[
-5.88627598,
-4.23632231,
3.43114539
],
[
4.35206947,
-2.05796068,
0.09224985
],
[
-0.01945874,
2.30689901,
2.67293509
],
[
-3.17324576,
-1.8143783,
-0.78051887
],
[
-0.32860585,
-0.78144715,
-0.95308417
],
[
1.09077185,
0.42540872,
2.11698664
],
[
2.0751391,
-1.44386194,
-1.02116374
],
[
0.51655818,
-0.4104361,
-0.88427779
],
[
0.53367621,
0.31924044,
-0.20212155
],
[
0.79709405,
3.65509565,
3.93133211
],
[
2.72542412,
2.32154463,
4.31522677
],
[
-0.07549524,
0.97744723,
1.67040057
],
[
-4.62298047,
-3.04755252,
-0.98039172
],
[
0.2437729,
-0.49536211,
0.7974877
],
[
0.21435912,
0.35313382,
-0.16995068
],
[
-1.347598,
-1.42914967,
-0.44591206
],
[
1.50449138,
1.09678421,
1.0861005
],
[
0.53901411,
-0.54552693,
-0.41502435
],
[
-0.01557107,
-1.95195471,
0.23102178
],
[
-0.02827213,
0.43602014,
-1.13628396
],
[
-3.82171467,
3.16105671,
-0.10832369
],
[
-0.03861759,
0.75094669,
0.12824216
],
[
0.23239936,
1.88098521,
-3.51480978
],
[
2.4484699,
0.16986775,
-5.90114705
],
[
0.36181985,
-2.17221139,
-1.00759616
],
[
1.17461112,
0.66967361,
-1.65391551
],
[
1.82217843,
1.45152375,
1.69873628
]
] |
[] | null | null | null | null | null | null | 8.022932
| 2.906779
| null |
CO_1208972288206712336359114
|
12089722882067123363591149506692635245820547692971414985424383045062245487603739949193572481947904123535054157634529275670209169732746990195577878232861473
|
9234015656043475972799864104028564263471274674844397701260476072128096400471985056070854867964387352087086363370843224398641403177697676692496940392286360
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.48569879,
0.82716251,
7.46886325
],
[
4.81757452,
6.73484046,
3.78276923
],
[
0.59957744,
2.32337855,
1.68396087
],
[
3.15087379,
0.66373375,
3.31551924
],
[
2.26656707,
6.82494129,
3.59416966
],
[
8.47891405,
7.37348031,
0.64057426
],
[
1.80465842,
3.76424259,
8.37836833
],
[
2.47141462,
3.84824748,
5.77714394
],
[
4.58299697,
2.20580448,
8.56041657
],
[
8.49395448,
2.67754854,
5.24462338
],
[
7.67210787,
7.09147454,
3.19098833
],
[
2.83801346,
7.7005207,
1.05400442
],
[
6.66452063,
1.3536197,
2.63430666
],
[
5.6943795,
4.42012551,
6.3096015
],
[
0.71884507,
8.65432304,
1.86113294
],
[
2.17526989,
1.3388489,
5.37601319
],
[
5.18983397,
2.01826108,
4.50268922
],
[
0.28854707,
0.11914302,
5.10801201
],
[
4.41827144,
3.42844022,
2.30086155
],
[
1.37934333,
4.58943918,
2.65369711
],
[
2.26709938,
6.86361553,
6.09277381
],
[
6.42434294,
3.4264003,
0.24734855
],
[
3.54301895,
5.13799185,
0.72002876
],
[
7.43633246,
4.63737243,
2.45416257
],
[
6.01690065,
6.37049459,
0.65143408
],
[
8.59032504,
4.74729086,
8.38693416
],
[
8.74149575,
4.86584692,
5.92951014
],
[
2.53544606,
2.95994415,
3.87986755
],
[
0.54726716,
7.6932108,
7.75544308
],
[
7.06011187,
7.38118295,
6.34827618
],
[
1.91866303,
1.07141813,
8.21170636
],
[
4.52763432,
7.68765571,
6.68479882
]
] |
[
true,
true,
true
] |
Ag4Ca4Cl2Co2Ir2K2Mn4Mo2Pb2Pt2Rh2S2Sn2
|
Ag2Ca2ClCoIrKMn2MoPbPtRhSSn
|
A2B2C2DEFGHIJKLM
|
[
"Ag",
"Ca",
"Cl",
"Co",
"Ir",
"K",
"Mn",
"Mo",
"Pb",
"Pt",
"Rh",
"S",
"Sn"
] |
[
0.125,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
19,
19,
50,
50,
17,
17,
25,
25,
25,
25,
20,
20,
20,
20,
77,
77,
78,
78,
27,
27,
47,
47,
47,
47,
42,
42,
16,
16,
45,
45,
82,
82
] | 32
| 13
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2414"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4800846091962682243364329
|
4800846091962682243364329482925723297225396882403485768598039861082911524530481892745191126778784298118993704832916905359658845990624621214800550675728788
| 2025-04-16T20:42:07
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -158.887841
|
[
[
0.71654174,
-0.33679591,
-0.09133477
],
[
0.36465853,
0.04260234,
0.28271941
],
[
-0.4198833,
0.72424658,
1.92525941
],
[
-0.78283022,
-0.06279497,
-0.93733834
],
[
-0.50011739,
0.44960708,
-0.4289684
],
[
-0.72244864,
-0.07398332,
2.4332824
],
[
-0.29293097,
-1.20828849,
0.7911585
],
[
-0.01139661,
-2.54845203,
-0.93356067
],
[
0.16407898,
-1.17038271,
0.21088874
],
[
0.89441425,
-1.18404056,
0.243302
],
[
0.83520496,
0.36185625,
-0.86529839
],
[
0.68309707,
0.64731147,
-1.75374086
],
[
0.49053137,
-1.086619,
1.21557604
],
[
-1.49779018,
0.22865996,
-0.27692492
],
[
-0.20691324,
-0.22278675,
-1.44850858
],
[
0.91178123,
-0.06684871,
-1.45351115
],
[
0.75305193,
-0.08665545,
-0.83634954
],
[
0.14038114,
-0.07374055,
-0.42690425
],
[
0.82108105,
-0.17961011,
0.63518779
],
[
0.19179701,
-0.03837887,
1.07919092
],
[
-0.41339407,
2.79087071,
0.6748092
],
[
-0.65087531,
0.48991467,
0.98271295
],
[
-1.51184251,
0.59043867,
-0.67505506
],
[
-0.1756658,
-0.53116983,
0.84581242
],
[
-0.30100706,
0.1938165,
-0.00057871
],
[
0.58345034,
0.78613315,
-0.58626811
],
[
-0.94346205,
-0.3864845,
-1.52548863
],
[
-0.14173633,
0.7279735,
0.41680047
],
[
0.14294225,
0.23871017,
-0.31129947
],
[
0.13720338,
0.14105378,
1.08505281
],
[
0.44523168,
0.87067876,
-0.03661775
],
[
0.29684678,
-0.02684186,
-0.23400548
]
] |
[] | null | null | null | null | null | null | 2.9009
| 1.320128
| null |
CO_8832608830633929366815873
|
8832608830633929366815873133588293548408526343410593601771125031376002477813845773284782203978175627467588253387210647240940794842754258509668571046653159
|
2938404070724949705709256445006852498546991959300369862597654674732116402892865255758399147917576573350349694912852095721092108457379135496358728916312663
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
1.22232009,
5.9766623,
6.76084763
],
[
7.65679191,
8.35801534,
5.7471135
],
[
2.30606622,
2.56886379,
4.47973874
],
[
7.76906398,
5.39939365,
10.03953122
],
[
5.69421362,
3.60498882,
0.66706675
],
[
2.20081101,
8.01833014,
4.10874429
],
[
7.60254933,
5.05001103,
6.84593166
],
[
4.99289868,
8.1106388,
5.13161123
],
[
5.02641656,
4.33715858,
5.44508483
],
[
1.54348647,
3.78117643,
2.2373208
],
[
3.09735694,
5.1803605,
1.30800789
],
[
0.85091477,
3.3056173,
8.03795995
],
[
5.40834835,
5.53783798,
2.57581544
],
[
3.2589583,
3.75867466,
6.95273374
],
[
6.49870047,
6.0442206,
4.8436821
],
[
3.69804618,
7.23254374,
2.41315096
],
[
1.35356012,
5.1826265,
9.86963701
],
[
7.93428231,
7.28688585,
8.20800411
],
[
6.84527879,
2.76686969,
2.73545061
],
[
3.7929261,
3.9928108,
16.18493976
],
[
4.2724044,
1.3340448,
5.61830667
],
[
0.17403179,
4.63471334,
4.24557918
],
[
8.49115687,
4.67862507,
1.02896306
],
[
4.56150816,
7.22559059,
17.22309336
],
[
1.25711256,
0.91034302,
6.44570854
],
[
4.06991314,
2.72892532,
2.67166962
],
[
1.82908009,
1.08956681,
2.61956147
],
[
5.78496292,
1.05499328,
17.32395474
],
[
7.1865237,
2.25582078,
6.77484878
],
[
2.94173334,
5.27211265,
4.02745658
],
[
6.24654017,
7.94795144,
2.83063739
],
[
5.23204264,
4.97362642,
8.19784856
]
] |
[
true,
true,
true
] |
Mg8Mn8Pd8Ru8
|
MgMnPdRu
|
ABCD
|
[
"Mg",
"Mn",
"Pd",
"Ru"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
46,
46,
46,
46,
46,
46,
46,
46,
44,
44,
44,
44,
44,
44,
44,
44,
12,
12,
12,
12,
12,
12,
12,
12,
25,
25,
25,
25,
25,
25,
25,
25
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_604"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4828494900551742314050565
|
4828494900551742314050565365967398140053102241549673135779140033162458547117697538358345295247330940124614442185733864730517090478708301676348188972839262
| 2025-04-16T21:37:17
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -139.462123
|
[
[
3.06987877,
5.20345685,
-1.85273602
],
[
-0.82397048,
-0.08166728,
-2.56183282
],
[
2.94361534,
-1.94704561,
-5.0947357
],
[
-0.8249043,
1.36724076,
-2.27902055
],
[
-1.7044414,
-0.10016484,
-0.55251105
],
[
-0.46426179,
-0.92351988,
-0.53333995
],
[
-4.02756402,
-0.38933488,
0.43775822
],
[
1.27957176,
-2.11542653,
0.72546393
],
[
-3.72166801,
-0.42748103,
2.21176466
],
[
0.4862867,
0.01546808,
-0.00400892
],
[
-2.57499254,
-8.58087836,
-2.95275923
],
[
-0.26133108,
-0.38291407,
1.31122843
],
[
-3.4363432,
-0.84862258,
-0.07126184
],
[
1.22530371,
1.08542844,
-0.10490836
],
[
4.84837339,
1.58645981,
2.66939597
],
[
-2.46656667,
0.4617975,
0.39009486
],
[
-1.46617659,
-0.87142242,
-0.4614015
],
[
0.49702367,
1.62852444,
0.07212133
],
[
0.86919123,
-0.40344208,
0.51704885
],
[
5.54089929,
1.53437717,
-1.22598805
],
[
1.52729785,
-0.36367146,
2.25161619
],
[
1.77228379,
8.82976363,
2.95882298
],
[
1.02897893,
-0.92344975,
0.18569217
],
[
0.89626893,
1.08139804,
0.82278073
],
[
-1.01302671,
0.52913085,
2.29662662
],
[
1.05867182,
-0.23200355,
0.16644782
],
[
2.66886879,
0.06637127,
-1.84446377
],
[
-0.37807695,
-0.5799677,
-0.08251424
],
[
-0.9404178,
-0.9238983,
-4.55469935
],
[
-0.39497965,
0.60630153,
0.44689946
],
[
-2.95041786,
1.86193373,
4.86865614
],
[
-2.26337493,
-5.76274178,
1.84376298
]
] |
[] | null | null | null | null | null | null | 9.47947
| 3.377064
| null |
CO_1459153227285332447412628
|
1459153227285332447412628874864801618940945770635094087998789633344718009532303391995688268405298493937026169573180794064957695028257693579079683751558336
|
7746784718907864050109028935321841045030021220760614496411859467042393453592371762532370152767638401611594839712353663255871439720271858658172521618070085
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.08106367,
2.22553672,
1.31960198
],
[
1.86683772,
5.60707778,
3.53160306
],
[
7.87639899,
1.27980186,
3.85416372
],
[
7.38275014,
5.15884239,
4.64348306
],
[
0.73742222,
7.95218961,
1.36870492
],
[
6.1368369,
0.99152935,
1.47263195
],
[
5.5560098,
5.28011906,
6.80430054
],
[
6.5023633,
3.82252649,
6.49574341
],
[
6.46222949,
7.06562604,
1.33485924
],
[
3.70069093,
3.95729127,
0.16550037
],
[
4.17785861,
7.51584108,
7.56581575
],
[
4.18410793,
2.90731707,
4.36300154
],
[
5.67883087,
3.74615595,
0.66479917
],
[
3.27731659,
0.80704404,
8.24517153
],
[
7.23753087,
4.71091579,
1.15128807
],
[
0.3080653,
6.14684083,
6.43148484
],
[
5.16588802,
2.66879633,
6.46998502
],
[
4.15466665,
0.90700201,
4.71640796
],
[
8.02242487,
6.53714978,
3.53740121
],
[
6.86096312,
6.20273007,
6.37638285
],
[
0.93650471,
6.21098834,
1.65775069
],
[
4.75059658,
8.770619,
8.08300275
],
[
4.25237789,
7.10781368,
0.79834797
],
[
8.55920886,
3.67216168,
2.1705332
],
[
6.36460194,
4.9676059,
2.67178639
],
[
2.43221783,
2.22231662,
6.00064326
],
[
7.60172899,
7.39527078,
0.19221136
],
[
4.40074184,
4.81439376,
4.67716339
],
[
6.96787634,
4.24119766,
8.38494606
],
[
2.64164498,
3.48104328,
1.41940744
],
[
7.16437313,
1.69065442,
5.1457802
],
[
7.75787074,
0.73560133,
1.48609727
]
] |
[
true,
true,
true
] |
Co16O16
|
CoO
|
AB
|
[
"Co",
"O"
] |
[
0.5,
0.5
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1024"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4815932334539615139737424
|
4815932334539615139737424053378419211954018659555719545104013959774010967512478832421170429562283997949775041720896801343218139420633399091416426429102002
| 2025-04-16T17:45:01
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -37.723731
|
[
[
-0.92151461,
0.0068348,
-0.34019822
],
[
-0.70822888,
0.3723336,
-0.01721003
],
[
0.1654672,
0.06195232,
-0.00810116
],
[
0.18463394,
-1.22314947,
0.07512566
],
[
0.91927343,
-0.05911635,
-0.29308776
],
[
-0.09883785,
0.15670287,
-0.59723919
],
[
-0.34570314,
0.25683852,
0.6007355
],
[
0.80490992,
0.42760371,
0.57997521
]
] |
[] | null | null | null | null | null | null | 1.239285
| 0.826285
| null |
CO_7599240893903015598773336
|
7599240893903015598773336241259987153721871145324926216467943504615462385094353440872740639100548873075518272988154664761696542666809872281872051821080910
|
12055947714845042086045012241283531114917472471506882398424034718393349716586641752802158284561270101227200000992173283862298272542733861987343486105012776
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
1.2113809,
0.68015974,
7.25650024
],
[
0.64966845,
6.882601,
4.09796728
],
[
6.26383947,
0.94885613,
0.78018626
],
[
6.70651441,
2.5925995,
4.04566668
],
[
2.1439095,
7.93003024,
5.96151855
],
[
7.46658132,
0.10750423,
5.16158139
],
[
4.90865628,
8.26023422,
5.18622227
],
[
5.84944967,
7.79801493,
2.71035741
]
] |
[
true,
true,
true
] |
Cr2FeMnPdPtScTi
|
Cr2FeMnPdPtScTi
|
A2BCDEFG
|
[
"Cr",
"Fe",
"Mn",
"Pd",
"Pt",
"Sc",
"Ti"
] |
[
0.25,
0.125,
0.125,
0.125,
0.125,
0.125,
0.125
] |
[
21,
24,
24,
26,
78,
46,
25,
22
] | 8
| 7
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2485"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4818698477979290421843675
|
4818698477979290421843675334486753124333344648947316129653514469651523104175770691719036242630179625166519560871813982374130266260726853388004069812582047
| 2025-04-16T17:12:24
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -152.345523
|
[
[
1.32041369,
-1.60280323,
0.00323096
],
[
0.27957179,
-2.23249256,
-1.74771148
],
[
4.84301187,
3.67733515,
0.66831387
],
[
-0.57203646,
0.37314462,
0.48119698
],
[
0.10603352,
1.08972365,
-0.36886227
],
[
1.51067625,
-1.5074044,
0.18813833
],
[
0.47919102,
0.7435788,
-0.32855443
],
[
0.83933781,
-0.39818109,
-0.08778492
],
[
1.1950916,
2.35039781,
3.119566
],
[
-2.29059042,
-0.86015158,
-1.50376064
],
[
-0.51837143,
0.0369246,
-0.11468594
],
[
-0.920392,
-1.44059312,
-3.58965194
],
[
0.54238393,
-0.10049213,
0.1542953
],
[
-6.31831492,
-0.79349611,
6.05606797
],
[
3.84356423,
0.47309764,
-1.28906921
],
[
-2.94138893,
-0.90584018,
0.68364141
],
[
8.01472876,
1.79247087,
-2.82089328
],
[
-0.69737205,
1.44624851,
-0.01634592
],
[
-3.82771843,
-1.8906906,
-1.43305542
],
[
0.24689048,
-1.6156589,
-1.45969081
],
[
-1.81349727,
0.75733337,
0.05428096
],
[
-1.13630559,
0.1803699,
-0.66418199
],
[
-0.47424922,
0.70318737,
-1.5806686
],
[
-0.89298457,
0.84208181,
0.63354478
],
[
0.41286379,
0.41600943,
0.57936224
],
[
-0.10056368,
-0.44072149,
0.84018989
],
[
0.31688668,
0.11221071,
0.19646938
],
[
0.49777642,
-0.6599917,
2.3820122
],
[
-1.79580084,
1.28277144,
0.71408619
],
[
2.43609617,
0.31200079,
0.88476591
],
[
-0.21555106,
-0.21786326,
0.35146714
],
[
-2.36938117,
-1.92250613,
-0.98571266
]
] |
[] | null | null | null | null | null | null | 8.787872
| 2.558068
| null |
CO_9432012912115808127522285
|
9432012912115808127522285133233706151746150080588162471289750033798284959701597900731699810212388849856005710882125047536931557864270599437574890269418230
|
4616825812498224170295493273777358185076138411209386514811766052383386957034743080194615290491980651795078508952277978174359988125802277058628254079133716
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
1.32503342,
0.1667622,
3.5944619
],
[
6.99354383,
8.38391726,
6.33739462
],
[
8.26108985,
3.17911326,
5.4674107
],
[
0.41087948,
3.36570538,
8.7269292
],
[
7.70636319,
4.98445306,
2.9585123
],
[
4.31572451,
1.10323884,
3.99776027
],
[
4.20931386,
1.76863201,
0.06672442
],
[
1.40768329,
5.62417381,
0.1477784
],
[
3.13369021,
0.56129427,
1.80707076
],
[
6.39764849,
2.2290297,
5.50485443
],
[
7.97270003,
6.73413453,
8.32757138
],
[
3.69593074,
8.0402205,
8.79598394
],
[
3.68839891,
4.75094286,
7.4275725
],
[
6.62329008,
1.12758624,
7.94331419
],
[
3.90743998,
7.43546795,
6.17354382
],
[
1.73268524,
7.19426576,
6.74941344
],
[
8.37982218,
1.64681942,
7.30957216
],
[
6.39448286,
5.67267967,
6.56116771
],
[
4.76681058,
1.35714304,
6.72292271
],
[
7.67349211,
3.15090046,
1.91254624
],
[
8.58033,
1.62105346,
3.87527677
],
[
4.24311703,
5.5921529,
1.1591133
],
[
8.75777575,
7.11245647,
2.91842074
],
[
1.53031472,
4.30581703,
6.09567367
],
[
4.23379792,
3.14939856,
2.05434706
],
[
5.64743344,
6.76153887,
3.64954269
],
[
1.94561013,
5.34102351,
2.76703442
],
[
8.31538286,
6.14178998,
4.97069426
],
[
2.61201978,
2.41359193,
4.64456247
],
[
5.47276708,
7.78060985,
1.34316829
],
[
6.55834714,
4.04435856,
8.47977161
],
[
1.5070814,
8.05972842,
1.1098897
]
] |
[
true,
true,
true
] |
Al8Fe8Rh8Si8
|
AlFeRhSi
|
ABCD
|
[
"Al",
"Fe",
"Rh",
"Si"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
13,
13,
13,
13,
13,
13,
13,
13,
45,
45,
45,
45,
45,
45,
45,
45,
26,
26,
26,
26,
26,
26,
26,
26
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2331"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4807714116537616304239009
|
4807714116537616304239009393922858803201065341035907669094936817860721530255209818840259549910060523055631875305649913671351324841722145123033835341448562
| 2025-04-16T21:43:16
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -85.4013
|
[
[
-0.41831534,
-1.72954712,
-1.08935898
],
[
-0.38965391,
2.66979688,
0.07325679
],
[
-0.40182889,
-0.04394006,
0.89988904
],
[
-1.29908658,
-3.51214029,
-0.0353461
],
[
0.99213747,
-0.37648289,
-1.37807085
],
[
1.82433188,
-0.20843698,
0.11378828
],
[
0.89157155,
-0.04971838,
-0.69417798
],
[
1.27378464,
0.98651786,
0.79897011
],
[
0.1559264,
2.45058137,
3.80596065
],
[
-0.61365405,
0.93305251,
-4.16133188
],
[
0.16699122,
0.6661451,
0.21817222
],
[
-0.7525848,
0.8391097,
-1.02430078
],
[
0.85721268,
-0.16036624,
-1.32270277
],
[
-1.25514476,
3.82353658,
-1.87209436
],
[
1.07168377,
-0.89873716,
-1.59077776
],
[
-0.0033046,
-0.56160345,
-0.18532749
],
[
-0.83085007,
0.4623626,
0.78089197
],
[
1.65709885,
0.73355356,
-0.8506533
],
[
0.34356065,
0.09787036,
1.34477176
],
[
-0.31407984,
0.30445644,
-0.56106339
],
[
-2.19917779,
-0.21968647,
-1.35651963
],
[
0.75478584,
-4.70517556,
1.79524322
],
[
0.51233769,
-0.88042122,
-0.04889548
],
[
-0.62664467,
-0.22707712,
0.08196053
],
[
-2.21592536,
0.28163451,
0.5095359
],
[
0.25358172,
-1.38955527,
0.73277406
],
[
-0.40865674,
-1.57380411,
2.21992224
],
[
1.73929991,
0.27922696,
0.6618315
],
[
0.2827424,
0.0463874,
-0.02713944
],
[
0.40741556,
0.86076037,
3.63999678
],
[
-1.0664038,
0.57564255,
-1.61380116
],
[
-0.38915104,
0.52605757,
0.13459629
]
] |
[] | null | null | null | null | null | null | 5.092276
| 2.056362
| null |
CO_4228981502135295456605968
|
4228981502135295456605968067228189290088429902237002187493106379179505759885755433476835222718253232419237788404812058649375988694070507318913524027053289
|
3910240872587369459641292544719218184026442771469041706469176591201883795222799581185085141329776204981402892450998273778486860411119819907491362418887630
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.53302735,
8.13923713,
1.37242582
],
[
8.2395449,
6.79801514,
3.61640083
],
[
0.51870201,
5.08860669,
0.27805518
],
[
7.88667713,
4.49790018,
3.88909374
],
[
2.50632246,
0.98450581,
0.43226128
],
[
4.11253489,
0.65516678,
4.37065974
],
[
3.01881228,
4.02573362,
8.3271584
],
[
4.60827963,
3.75241416,
4.56178747
],
[
0.17925134,
2.12217632,
1.63533779
],
[
8.64971096,
1.48339074,
8.2325855
],
[
3.34484612,
6.6806285,
1.06765595
],
[
0.05460726,
5.86176378,
6.62650586
],
[
4.03362186,
2.52319162,
2.22153184
],
[
6.18518754,
1.49972205,
6.10962088
],
[
5.4861488,
7.44705958,
3.38954616
],
[
5.03705726,
8.71060758,
8.73654954
],
[
1.78982725,
0.79630144,
3.56123777
],
[
0.7267693,
8.37030929,
6.20272919
],
[
1.90455047,
3.93885307,
2.51852946
],
[
2.06202656,
4.54196618,
5.54521026
],
[
6.72557406,
0.97210793,
1.92364603
],
[
7.0788337,
8.75619325,
7.22273922
],
[
5.18944439,
5.07055446,
1.62725033
],
[
7.0430976,
4.08450451,
7.20023938
],
[
2.75851022,
1.90523115,
6.08934894
],
[
0.36805516,
2.37724414,
5.52068581
],
[
3.70460684,
6.84336074,
5.11532314
],
[
2.07031871,
6.43343105,
3.46747086
],
[
5.79536866,
2.52962767,
0.07155597
],
[
8.08208834,
0.86311799,
3.8526466
],
[
6.74835084,
6.62059174,
0.47016534
],
[
5.55824579,
6.42648591,
6.74404597
]
] |
[
true,
true,
true
] |
Ag8K8Mg8Ru8
|
AgKMgRu
|
ABCD
|
[
"Ag",
"K",
"Mg",
"Ru"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
47,
47,
47,
47,
47,
47,
47,
47,
12,
12,
12,
12,
12,
12,
12,
12,
44,
44,
44,
44,
44,
44,
44,
44
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_173"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4812018478152048929732168
|
4812018478152048929732168269692079631914390496003183939917881122018051495611623260333486395407366961222783563236624969372547678130409720922648314007018120
| 2025-04-16T20:21:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -81.965812
|
[
[
-7.80486813,
0.83804576,
16.33205693
],
[
-5.15782803,
-1.31522605,
-5.76800837
],
[
0.36103877,
6.09168606,
-1.42493721
],
[
0.38663692,
5.62442154,
-7.57633731
],
[
3.97348803,
0.20370436,
2.47898262
],
[
-0.05938223,
0.01642145,
-0.35805386
],
[
-4.09899155,
0.32135217,
4.65508392
],
[
-1.56900895,
-3.59725874,
-3.46611548
],
[
1.12227289,
-7.07593566,
-1.81800042
],
[
1.97768458,
0.09933221,
-0.0046257
],
[
3.13917539,
4.60875544,
3.47844869
],
[
-1.6238632,
2.28604802,
1.16111013
],
[
-6.11668486,
-4.93469597,
-1.27746307
],
[
-3.83233241,
2.48953524,
15.55876638
],
[
4.40734747,
2.04277798,
2.94323405
],
[
-6.89226162,
-5.0493788,
4.74572332
],
[
1.79953882,
-0.93976549,
-0.51609603
],
[
4.90300129,
1.99459094,
2.22731174
],
[
5.59353199,
4.20284433,
-16.35310769
],
[
6.91185655,
-6.36255325,
1.38692052
],
[
-11.00667468,
-0.25224629,
-1.10440218
],
[
5.63993361,
11.53400076,
8.21415404
],
[
-0.83688662,
1.43601327,
3.71245905
],
[
-3.59718646,
-10.32264125,
-1.99787136
],
[
0.48972051,
2.78435344,
1.82292311
],
[
9.68465725,
0.33239097,
-0.83027919
],
[
3.90023333,
2.76643788,
-5.2177727
],
[
-5.35357748,
-3.53434793,
-7.38898556
],
[
-5.29882001,
-12.00768498,
-6.72567466
],
[
1.24301658,
10.81880299,
-11.31634492
],
[
5.18677722,
-5.46116292,
4.07687023
],
[
2.52845503,
0.36138252,
0.35003099
]
] |
[] | null | null | null | null | null | null | 18.120551
| 8.27947
| null |
CO_4861661426288610070281473
|
4861661426288610070281473054902756524784884942837315862163846377362572538985777693556872455121948787258058625579341044043128274109568768054424509557219734
|
10909536870086797038737268492966883453041380125801130736043164404036067570510438162539696527971639367818467295499455479395869121730389750738057717109996581
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.74720629,
3.43326227,
6.46363062
],
[
4.41764154,
1.7762587,
4.45627961
],
[
6.71683646,
7.4545599,
6.67905577
],
[
1.66635762,
3.70570869,
8.43118522
],
[
8.46505968,
6.88465298,
2.6290323
],
[
2.68098054,
6.9855852,
2.48977828
],
[
0.66933689,
2.59730742,
2.74779102
],
[
7.08373257,
1.28400721,
3.89514629
],
[
0.09372458,
1.88944941,
8.65221421
],
[
0.86318769,
3.0544001,
6.03177045
],
[
7.21432897,
8.49282201,
1.28031605
],
[
0.11343182,
5.41891187,
0.04156874
],
[
6.58847675,
6.66016516,
1.38144134
],
[
6.50740279,
4.31286803,
0.52509292
],
[
3.81678722,
4.1223571,
0.47275096
],
[
5.93753829,
2.29458398,
0.90848542
],
[
6.35461913,
5.63730587,
5.11911118
],
[
8.25410705,
3.4008502,
0.90812973
],
[
5.40072773,
3.76047346,
4.90920646
],
[
1.72006569,
2.02759269,
1.09045526
],
[
4.48817785,
7.28596836,
3.77569465
],
[
4.35447786,
0.82124874,
7.97520953
],
[
7.15696177,
4.09297522,
2.94783078
],
[
6.82602677,
0.62993524,
8.40982595
],
[
8.10110655,
2.68011665,
4.72543474
],
[
5.91186842,
7.39459054,
3.93543691
],
[
7.23154115,
2.15786551,
7.99973706
],
[
6.4389813,
3.62758994,
7.67227287
],
[
3.66692031,
8.36643342,
7.28545303
],
[
6.571444,
5.37149105,
7.71230566
],
[
5.59767287,
1.55112135,
6.01851976
],
[
2.74327196,
2.82754173,
3.22983742
]
] |
[
true,
true,
true
] |
Al2Cl4Co2F2K2Mg2Mo2O2P2Pb2Pd2Ru2S2Sc2Si2
|
AlCl2CoFKMgMoOPPbPdRuSScSi
|
A2BCDEFGHIJKLMNO
|
[
"Al",
"Cl",
"Co",
"F",
"K",
"Mg",
"Mo",
"O",
"P",
"Pb",
"Pd",
"Ru",
"S",
"Sc",
"Si"
] |
[
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625
] |
[
13,
13,
82,
82,
12,
12,
17,
17,
17,
17,
27,
27,
42,
42,
19,
19,
14,
14,
16,
16,
9,
9,
21,
21,
15,
15,
8,
8,
44,
44,
46,
46
] | 32
| 15
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1473"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4819178655956812011717694
|
4819178655956812011717694820662035376963628179461102185369211589284340589071091091284229222261028606490782711671533062718711245347051005675436506103264823
| 2025-04-16T15:23:14
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -162.825325
|
[
[
1.45364262,
-1.73230908,
-1.52074033
],
[
-0.6410682,
1.02785187,
-1.74443389
],
[
0.71920702,
1.7199753,
0.48281609
],
[
-0.7219555,
-0.21695656,
1.19675247
],
[
-0.3685568,
2.34364587,
0.95255565
],
[
-2.28472971,
-0.65115992,
-0.62322041
],
[
-1.79162598,
-1.03747984,
-0.82763114
],
[
0.87594011,
-3.33413723,
0.52075465
],
[
2.26975757,
-0.31246034,
-0.64473979
],
[
-2.74292608,
4.10704186,
-3.13858249
],
[
3.38619889,
-3.52207291,
-0.27858533
],
[
0.28260403,
0.69963219,
0.65547448
],
[
-0.12528629,
0.29250095,
2.40295038
],
[
-0.63020111,
2.18492094,
1.033755
],
[
0.44308499,
0.30524673,
-1.64457041
],
[
-1.13403171,
-1.18822691,
2.67748518
],
[
0.2877934,
2.61086053,
-0.6883062
],
[
0.9841398,
-1.89279963,
0.31195376
],
[
-1.68710049,
0.01673041,
-0.47637108
],
[
2.56167483,
2.07722253,
-4.56169583
],
[
-2.38875566,
0.3046666,
1.34090454
],
[
0.16413821,
-0.51024638,
-0.58434027
],
[
-0.96570169,
0.22736823,
0.56255431
],
[
0.19631672,
0.05029313,
-0.00561617
],
[
0.50611603,
-1.71108329,
0.47006612
],
[
-0.77461854,
-3.34705199,
-1.68389456
],
[
-0.5160002,
1.32666684,
0.01483549
],
[
1.91614413,
-0.15496309,
5.08579264
],
[
1.35989454,
1.35847773,
1.77873418
],
[
1.74052401,
0.23791814,
-1.64157952
],
[
-1.90968335,
-0.102666,
0.88699316
],
[
-0.46493559,
-1.17740666,
-0.31007064
]
] |
[] | null | null | null | null | null | null | 5.851678
| 2.529649
| null |
CO_3139839248847911481700893
|
3139839248847911481700893291408274916355648476587812881799399513104085494695411571604746786406345701073776067746263786584035881068716343098763292062220244
|
864369507879516620608937699910742253982140829450221611258155077148702657297339011148645118662524473534746008847707866377144721847194286103791616792837267
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.07160182,
0.48090935,
3.43386903
],
[
2.69011318,
2.22291353,
4.8013497
],
[
3.81626538,
0.22331197,
2.02062062
],
[
5.73419915,
3.63081514,
6.02689067
],
[
6.40576746,
7.15321341,
3.56342254
],
[
8.30672278,
2.12331962,
5.09191153
],
[
2.99591415,
8.23476192,
4.54015267
],
[
8.38549281,
1.2478591,
8.64106575
],
[
8.20369106,
7.07095708,
1.08086572
],
[
8.3700753,
6.44553615,
5.09996027
],
[
0.734547,
4.72144297,
5.32424429
],
[
0.94774645,
7.24472619,
6.9081034
],
[
0.82293728,
2.77918881,
6.98800256
],
[
6.74243266,
5.92240537,
7.04200429
],
[
3.97646832,
5.44406544,
0.07160595
],
[
2.21392204,
6.44776783,
2.13021644
],
[
2.43671674,
7.69531189,
0.1003911
],
[
6.5618667,
1.86934114,
1.85021382
],
[
5.55638213,
6.95679178,
1.23387977
],
[
5.22160338,
0.52666363,
5.65982859
],
[
2.77138303,
0.75087998,
6.71743794
],
[
4.97079942,
2.93843898,
3.84141551
],
[
2.11889348,
3.08329982,
2.21579961
],
[
7.46410984,
4.42246121,
2.94067347
],
[
4.07160758,
6.9198961,
6.47895433
],
[
3.24755596,
2.78466945,
8.58924106
],
[
7.48359982,
3.8200023,
8.78414988
],
[
5.16875823,
0.25215978,
7.85024794
],
[
4.70863747,
3.4932033,
1.32092778
],
[
2.86333326,
4.53081024,
6.65447517
],
[
1.4470991,
4.99129189,
8.63524306
],
[
4.28975703,
5.57158466,
3.96283545
]
] |
[
true,
true,
true
] |
Mo28Ti4
|
Mo7Ti
|
A7B
|
[
"Mo",
"Ti"
] |
[
0.875,
0.125
] |
[
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,
22,
22,
22,
22
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1909"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4834114166419988751935174
|
4834114166419988751935174646006533955293569428544845066193948483604924098554313789560737206139176547299737785350258630330929034214926656388287773083133970
| 2025-04-16T16:28:49
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -146.574302
|
[
[
0.23088692,
-0.25292435,
-0.55320738
],
[
-1.49532155,
0.42470445,
-0.49763554
],
[
0.11424592,
-0.37792381,
-0.28619543
],
[
-0.47748104,
-0.01033867,
0.6486212
],
[
0.27648489,
-4.16485772,
0.89255206
],
[
-0.33281026,
0.07578283,
-0.66219009
],
[
-0.92663477,
5.51810465,
1.49314992
],
[
-0.84947812,
2.62617305,
-0.19106296
],
[
0.46817199,
0.42249759,
0.78335775
],
[
1.08422847,
0.01210239,
1.57996903
],
[
-0.79593626,
0.08556771,
-0.26007764
],
[
1.53250586,
-2.88735393,
1.43892667
],
[
0.28972675,
0.99566629,
-1.60155147
],
[
0.11633992,
-0.68676107,
-1.07678481
],
[
0.75071362,
-0.44790187,
0.10831825
],
[
-0.52918888,
-0.10153281,
-0.30073685
],
[
-0.37158116,
-0.45345486,
-0.18695169
],
[
3.09623848,
-2.73483592,
-2.62236372
],
[
-0.34869619,
2.11540221,
1.17595239
],
[
2.51068191,
3.54767216,
-1.23952535
],
[
-1.78675732,
-6.23475686,
2.22030737
],
[
0.1303407,
0.60343934,
-0.20085991
],
[
-0.48810086,
-0.60207133,
0.66018956
],
[
0.24937447,
0.06566775,
0.08109678
],
[
0.28050678,
-0.1861525,
0.49800588
],
[
-0.19997753,
4.55330988,
-1.83921002
],
[
-0.64823207,
2.19734352,
-0.86124133
],
[
-1.19954331,
-3.46307025,
1.80331961
],
[
-0.18343158,
0.75494006,
1.00585113
],
[
-1.13506602,
-0.63200207,
-1.08415568
],
[
-0.33688934,
0.36395278,
0.18543232
],
[
0.97467959,
-1.12638862,
-1.11130003
]
] |
[] | null | null | null | null | null | null | 6.855251
| 2.119869
| null |
CO_8929689318518146157290329
|
8929689318518146157290329927591291730412795586698044610785976527935214058655177676693210373444572937175888718538733207712811008903436197375101126328344419
|
6885427942397506983889214036435435180338066159785503585415370534253167347033783670128740157838869293143612699663467284560114586594874464493434541604870782
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
2.99656315,
7.20493365,
7.9507582
],
[
7.87276899,
8.32791054,
1.54093922
],
[
3.97087601,
0.66084647,
6.62147702
],
[
7.83671724,
3.99755866,
5.89976587
],
[
6.8415343,
5.82002652,
7.83678887
],
[
1.30066059,
0.89650053,
5.56552234
],
[
1.34158526,
4.54186005,
7.52788863
],
[
1.43440686,
7.06462777,
4.47221359
],
[
4.060991,
5.43767954,
6.1070123
],
[
8.46027054,
2.71019989,
1.25220471
],
[
8.40353298,
5.56909927,
4.13431638
],
[
1.01522643,
7.24950486,
1.99477379
],
[
2.23831177,
5.0824818,
4.54436127
],
[
6.02707178,
1.14909089,
8.02135391
],
[
5.31474689,
0.07554536,
4.4236368
],
[
3.15517338,
5.57515737,
1.18305942
],
[
5.45978162,
5.81004626,
4.27943965
],
[
2.36043667,
3.28404331,
5.45957905
],
[
4.02632243,
4.14808205,
3.21653367
],
[
4.42692501,
0.51481945,
0.90049969
],
[
1.50491977,
2.63187698,
7.06534858
],
[
5.20050687,
4.00733986,
7.60697326
],
[
7.54303537,
7.86861504,
4.69817638
],
[
7.65121245,
1.70181018,
5.25240232
],
[
6.63299217,
5.13013961,
1.07880538
],
[
6.74819499,
7.51305157,
6.8471583
],
[
1.11600509,
0.41175966,
1.24002102
],
[
3.68955946,
7.72847759,
1.67176178
],
[
2.49786821,
2.97137227,
0.13370289
],
[
7.60326538,
2.92531114,
8.09369924
],
[
6.1912576,
1.04421768,
2.44135012
],
[
4.67727973,
2.94601402,
1.73847661
]
] |
[
true,
true,
true
] |
P16Si16
|
PSi
|
AB
|
[
"P",
"Si"
] |
[
0.5,
0.5
] |
[
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_586"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4836683215897738852319931
|
4836683215897738852319931070420220617038787428726241369630159176525494620609511263011941867177378088901495153897405596018004129675794563826754117489681994
| 2025-04-16T21:09:01
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -41.806554
|
[
[
-0.09739577,
0.10414429,
-0.12536353
],
[
-0.59810223,
0.03022082,
0.11678404
],
[
-0.02251117,
0.06998459,
-0.02851493
],
[
0.83257047,
6.92193502,
-4.31014994
],
[
0.37948689,
0.17749923,
-0.10526444
],
[
-1.64666301,
7.66119719,
1.57342141
],
[
1.40048269,
1.48893588,
-0.44755703
],
[
0.78049741,
0.36944035,
0.15994175
],
[
0.43307654,
0.28341031,
0.3636209
],
[
-2.02419182,
0.04810832,
2.15951875
],
[
0.83389727,
0.43701762,
0.86736211
],
[
2.07712883,
-6.95618058,
-3.17635801
],
[
-0.6898369,
0.81855798,
0.17436862
],
[
-0.25764071,
0.12505596,
-0.34839092
],
[
1.03734277,
-0.76071398,
0.04748221
],
[
-0.36923807,
-0.00338008,
2.08535004
],
[
0.0604909,
-0.0059465,
0.076527
],
[
-1.2091027,
-0.70661842,
-1.1009163
],
[
0.71831328,
0.0544487,
-1.58431585
],
[
0.07667244,
-0.23360172,
-1.26242155
],
[
-1.35975384,
-1.13550169,
-0.883861
],
[
-0.00847065,
0.2326669,
0.75081839
],
[
-0.72451877,
-0.30767419,
-0.9254057
],
[
-1.00562014,
-0.32040604,
0.32356704
],
[
-0.6227237,
-7.16017073,
4.14454748
],
[
0.58456793,
1.61257524,
0.91337683
],
[
-0.42338154,
-0.87047859,
-1.54953908
],
[
0.64522309,
-2.26710054,
0.80394967
],
[
-0.4022736,
-0.26661595,
-0.25808235
],
[
0.16889966,
0.24193785,
-0.90248346
],
[
0.02997131,
-1.527022,
1.31036107
],
[
1.40280312,
1.84427477,
1.13762676
]
] |
[] | null | null | null | null | null | null | 8.296572
| 2.151454
| null |
CO_9647186194807519263713724
|
9647186194807519263713724990402662759627037052004736430705835802776241738869783165153991985904932804294139061443355523597029673776061782272367838820126983
|
9735862611504893956090467104200624208043260634042753490224025648945506653553531598810015960129747829068599312555002447756887250410155032201969533729186107
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.03008953,
1.5245501,
4.47391886
],
[
6.92233423,
7.38444291,
0.4369574
],
[
1.54149151,
2.84337161,
1.05347141
],
[
0.18178908,
8.09742023,
4.94158922
],
[
3.46689878,
0.95636957,
0.1361199
],
[
4.97722949,
0.89416686,
3.58697425
],
[
6.36887407,
5.9682377,
4.50539232
],
[
4.83627681,
4.36696198,
1.63110367
],
[
2.11274686,
5.67122556,
7.64261749
],
[
2.40398497,
6.61772945,
5.1252469
],
[
6.37855997,
7.71376012,
5.08377065
],
[
5.30957671,
8.49907494,
3.3257429
],
[
7.51558104,
8.63192035,
6.7792465
],
[
4.13218555,
8.19659817,
6.16995245
],
[
6.47637118,
8.48793282,
8.03736358
],
[
7.4367553,
2.15748922,
8.53310911
],
[
0.75148084,
3.68759952,
0.21800205
],
[
1.5411961,
2.64872722,
3.94284546
],
[
7.23516781,
2.02485413,
1.35958214
],
[
2.89076295,
5.52985268,
4.10151368
],
[
5.22391698,
5.24337528,
4.14325965
],
[
7.07448826,
4.96594463,
8.24603982
],
[
6.88777593,
5.17778906,
1.83097429
],
[
5.09824999,
1.91243166,
0.14428075
],
[
0.06091536,
7.02721413,
5.61704079
],
[
2.81977916,
2.32038277,
5.21796431
],
[
1.96792974,
4.93948963,
3.07020164
],
[
2.8929941,
3.87207506,
5.301516
],
[
3.15646892,
6.34665953,
8.37057522
],
[
6.14236973,
2.58974558,
7.33391252
],
[
6.16342021,
4.21328626,
5.64025607
],
[
3.80233894,
7.88932109,
4.79945893
]
] |
[
true,
true,
true
] |
F32
|
F
|
A
|
[
"F"
] |
[
1
] |
[
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1640"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4838849822730496497753629
|
4838849822730496497753629491138352014925509117796834984828292810791690155901240960796908437257806579507573258901860115971353132020571605136147007040745156
| 2025-04-16T18:22:11
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -153.9304
|
[
[
0.43228808,
0.2086008,
-1.15279789
],
[
-0.40746411,
0.44083149,
-0.25077914
],
[
-0.11403276,
-1.09744712,
-1.15406518
],
[
-0.19320717,
-0.09246955,
1.57845331
],
[
-0.0024827,
-0.38840993,
0.11770665
],
[
-0.16957,
0.22146824,
0.25887593
],
[
-0.09683477,
-0.50012651,
0.31502115
],
[
-0.09709943,
-2.08071866,
0.06969255
],
[
-0.09506833,
-1.04472745,
-0.40440301
],
[
-0.6662657,
2.61456416,
0.24078078
],
[
3.27685362,
-0.85199507,
3.45799902
],
[
0.15231123,
1.01607472,
0.71903723
],
[
-1.65723338,
-1.37605218,
-0.86786881
],
[
0.66526175,
4.25953123,
-3.14015534
],
[
3.21883207,
5.6440921,
-1.50099549
],
[
0.77674018,
-0.46548591,
-0.89443228
],
[
1.07872412,
0.77569262,
-1.49837861
],
[
-0.82565009,
-0.43388761,
1.30162504
],
[
-1.19143558,
-2.30232228,
0.02609456
],
[
-0.04909028,
1.66804582,
-0.72417419
],
[
-0.0809015,
7.33737124,
2.63724746
],
[
0.09955049,
-2.13182008,
1.42210913
],
[
-2.91477176,
-1.01201441,
1.05265283
],
[
-0.61036488,
-1.66579934,
-1.80508081
],
[
-4.44339333,
-3.53966661,
-1.53765421
],
[
0.00102263,
-3.98739394,
-0.61284301
],
[
4.38494138,
1.98861164,
0.54164811
],
[
-1.51616972,
-0.80706987,
1.59792917
],
[
0.2275988,
0.41672087,
-1.21749287
],
[
-4.80899133,
4.02194834,
3.0101186
],
[
4.82605035,
-4.23891939,
-2.78971848
],
[
0.79985212,
-2.59722736,
1.20384779
]
] |
[] | null | null | null | null | null | null | 7.797348
| 2.924936
| null |
CO_3041588950500229878453978
|
3041588950500229878453978562358020636236309445007224128862042843570588879392787587395655884675843435985356001766482788586863647703831471113148858919905302
|
235053130426551380682001245388641642774560474747670514967868622859323074719542933131280952550961234521879885900429783362991030833176104984657803502909632
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
7.11370449,
7.58151469,
8.50389056
],
[
0.92174764,
0.68561636,
7.93398056
],
[
6.02972603,
1.84682582,
7.22546845
],
[
6.33778983,
0.48173356,
16.58865912
],
[
0.66404325,
6.65452313,
4.23149637
],
[
4.46516479,
4.28000214,
3.70029898
],
[
5.68950193,
2.40792288,
4.28716851
],
[
2.93571846,
3.84248278,
0.55173765
],
[
6.56245102,
2.96584086,
1.87183955
],
[
2.50183261,
1.0648631,
5.24505467
],
[
4.14078632,
8.09580068,
6.41236974
],
[
4.11562105,
8.5813948,
0.89224467
],
[
7.86332474,
0.32660417,
1.57241462
],
[
7.04989182,
4.27036034,
7.18299243
],
[
0.88385026,
1.80469784,
2.18944475
],
[
1.15212742,
7.09385873,
8.45709691
],
[
7.93779149,
6.17360515,
2.22719059
],
[
8.14898471,
4.95402679,
5.8461209
],
[
1.02912348,
3.43665661,
1.22219293
],
[
3.40873315,
6.89715814,
7.52464786
],
[
2.51202512,
4.89450095,
2.03083566
],
[
0.40159002,
0.32413779,
2.96766378
],
[
6.0872893,
8.68995838,
6.59665424
],
[
3.15626124,
8.21261382,
4.98369942
],
[
4.54126878,
3.06732527,
2.26638069
],
[
2.43032187,
6.13317813,
2.23018805
],
[
3.23382752,
2.22432857,
2.01188469
],
[
8.52583468,
6.8418849,
1.4410609
],
[
5.94360078,
0.34910313,
1.4276775
],
[
4.42249183,
2.04838462,
5.69863747
],
[
3.2499141,
2.84945302,
6.26833222
],
[
7.34366037,
2.91964306,
8.01067538
]
] |
[
true,
true,
true
] |
C8Cu8O8V8
|
CCuOV
|
ABCD
|
[
"C",
"Cu",
"O",
"V"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
29,
29,
29,
29,
29,
29,
29,
29,
23,
23,
23,
23,
23,
23,
23,
23,
8,
8,
8,
8,
8,
8,
8,
8,
6,
6,
6,
6,
6,
6,
6,
6
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_662"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4844047069023819044666309
|
4844047069023819044666309397667915117945893725643419390132929542367797287746597976462902591957073773941089632197915928459478432822481934582757598037428514
| 2025-04-16T17:07:20
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -234.07689
|
[
[
-0.98684838,
-0.87554629,
-1.77426661
],
[
-0.38539141,
0.82860762,
-0.02432829
],
[
1.48000385,
1.27328622,
-0.38749733
],
[
2.72838879,
-0.62482338,
0.05220705
],
[
-0.49397537,
0.5316163,
1.94745788
],
[
0.06547633,
-0.51690761,
-0.73462519
],
[
1.27657349,
0.17145585,
0.51754355
],
[
2.92490748,
1.45765595,
-2.85302358
],
[
0.99015128,
-0.12740566,
0.181646
],
[
-2.18063261,
-4.56101784,
-3.53409169
],
[
2.16492616,
-0.78524782,
-0.30663126
],
[
3.42198428,
-0.7779044,
3.14397692
],
[
-0.3347614,
1.73158844,
-0.84560825
],
[
-4.1375877,
-2.27255622,
-1.9396294
],
[
0.33232077,
-1.97237096,
0.87200551
],
[
-0.68704708,
0.97078969,
3.69977345
],
[
0.43927104,
-1.36855623,
-0.81812706
],
[
0.17425987,
1.13837921,
0.83919602
],
[
0.09370608,
0.19506088,
0.43878326
],
[
-1.1190697,
-0.14474453,
-0.41480242
],
[
4.10420539,
2.13625012,
3.05548588
],
[
-1.08133473,
-0.95853314,
-2.14392077
],
[
-5.76856583,
-0.32953275,
-2.68011245
],
[
1.26333841,
-3.08305195,
1.96738145
],
[
2.05296854,
4.30980765,
3.85562972
],
[
1.41734936,
2.97723037,
1.46024868
],
[
-1.21964567,
-0.0751489,
-2.28642683
],
[
-1.43995226,
-0.69134917,
-0.8235985
],
[
-1.36905197,
-0.4500514,
-2.87592416
],
[
-0.33444889,
-0.04133948,
0.67834088
],
[
0.11995472,
0.57027216,
-0.5823539
],
[
-3.51147286,
1.36408728,
2.31529143
]
] |
[] | null | null | null | null | null | null | 6.369297
| 2.826783
| null |
CO_1932285917357991144553190
|
1932285917357991144553190279292884610495765771565131108911221511836779401641937913801928127282708993365201744989169913733098009794692702896298287425883554
|
741441334607345479390705419568946928783415573493657395414341068791135566567593638995705391619074242004376513474976190349112033292981347213199234588328563
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
3.23066586,
7.1478015,
3.5034655
],
[
8.48574725,
2.97276786,
2.23489411
],
[
4.94583716,
6.88675002,
5.64160432
],
[
5.24992195,
2.86162325,
7.23322318
],
[
2.35359344,
4.21189569,
4.78001445
],
[
7.83381438,
3.43285615,
5.57521765
],
[
1.32630837,
0.70471245,
4.55755995
],
[
6.88762782,
5.93707717,
1.50688842
],
[
4.03112644,
0.39416529,
1.15420765
],
[
8.27091162,
3.17816928,
16.15283454
],
[
5.58516033,
4.77494512,
3.33407043
],
[
4.6743187,
1.67596915,
4.34569714
],
[
7.9420741,
0.67450266,
8.29842816
],
[
2.44365942,
2.5766517,
7.55993181
],
[
0.37053051,
6.75805566,
5.54949261
],
[
7.40737325,
8.3069389,
3.34521158
],
[
7.14746789,
2.4758873,
7.92447462
],
[
2.75504469,
7.93427985,
5.14958893
],
[
7.2287556,
5.99214343,
5.03783421
],
[
5.85782278,
4.42348289,
1.43012126
],
[
1.47210254,
2.56421836,
5.43233715
],
[
6.53345862,
8.15595053,
1.7817221
],
[
8.63722235,
1.77247726,
4.69904987
],
[
6.21627723,
3.25820792,
4.15454266
],
[
0.02146373,
4.27062398,
17.16544403
],
[
3.70922807,
3.74389673,
7.70257611
],
[
1.81680127,
5.35318951,
6.39978979
],
[
6.08716636,
0.15481013,
4.92174778
],
[
4.11876397,
1.55514304,
2.6775195
],
[
8.42952123,
4.81715705,
2.21579142
],
[
3.2385195,
7.61431361,
1.61970952
],
[
4.09171365,
5.41933665,
4.11500989
]
] |
[
true,
true,
true
] |
O16Sc16
|
OSc
|
AB
|
[
"O",
"Sc"
] |
[
0.5,
0.5
] |
[
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1334"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4870465077875051134197140
|
487046507787505113419714051158494590373966163523461253435274500814792153740505179674489695987378086276341978769898232545718479209592682431232078500031566
| 2025-04-16T17:41:42
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -136.324663
|
[
[
0.29142491,
-0.02293351,
-0.11565463
],
[
-0.04754358,
-0.33673547,
-0.01916121
],
[
1.71009852,
-0.69308431,
-0.65134081
],
[
-1.18958202,
-0.82827783,
-0.58034184
],
[
1.2321302,
0.43209859,
0.22064926
],
[
0.04960321,
0.44164955,
-0.72312263
],
[
-0.03463552,
0.76702244,
0.66566733
],
[
0.04894182,
0.91867834,
0.0097916
],
[
0.71407369,
0.10310204,
0.86008701
],
[
1.00029177,
-0.01329814,
-0.39381766
],
[
-0.04486375,
0.34864581,
-0.40619237
],
[
-1.06654922,
0.30095958,
-1.26430504
],
[
-2.42980623,
-0.70787297,
-2.71504364
],
[
1.98269915,
1.17516222,
1.4629156
],
[
-0.22061233,
-1.06734107,
1.65335379
],
[
-1.18596248,
1.32736612,
0.36496373
],
[
0.40149079,
0.36528537,
0.95845656
],
[
-0.39827626,
-0.88062526,
-0.53524851
],
[
1.35364745,
-1.13174545,
0.24098347
],
[
-0.10021007,
1.4370556,
0.58735241
],
[
0.37712523,
0.57733492,
-1.29840579
],
[
0.6672654,
-0.26863124,
-0.69511258
],
[
0.38607753,
-0.17544422,
-0.06180308
],
[
0.48326476,
0.47440966,
0.75283007
],
[
0.9161465,
0.34071685,
3.10359571
],
[
-3.35967224,
-1.44905205,
-2.64418946
],
[
0.37604828,
-1.41254467,
-0.09211337
],
[
0.67075699,
0.0895431,
0.018727
],
[
-0.70971995,
0.43848867,
0.00298504
],
[
-0.75797726,
-0.27960672,
1.0543654
],
[
-0.78635894,
0.43306894,
0.13628174
],
[
-0.32931636,
-0.70339488,
0.10284689
]
] |
[] | null | null | null | null | null | null | 4.514298
| 1.442362
| null |
CO_4571488151425618086083356
|
4571488151425618086083356643489786402072024731775660499684019129608879133393679629993273179977346404608579308075086330429975331560056086817385040782894076
|
1127411542972440470999082799345990205062078862228139208088793998637306667417099978119470645667263602184524609206465806224063600103930816357191950940435518
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
3.42045669,
5.56400495,
8.85663574
],
[
2.45551495,
5.94039706,
16.3862563
],
[
4.19067845,
4.99592412,
1.76224822
],
[
4.62828133,
8.76342078,
17.59213808
],
[
7.10387322,
0.61301874,
0.4081741
],
[
4.1370435,
8.49101774,
11.07908032
],
[
4.17022918,
1.86638681,
1.85643462
],
[
5.23176562,
6.03250314,
15.48024491
],
[
4.49810337,
6.13379114,
4.81257198
],
[
8.33067453,
1.91901389,
2.24071637
],
[
5.60485279,
4.76598206,
6.83235027
],
[
1.37663407,
0.60695598,
3.52675206
],
[
1.59998995,
1.29680936,
6.44545739
],
[
3.04576686,
2.3807227,
7.95645189
],
[
1.8180008,
2.22400367,
0.92890213
],
[
6.28702668,
0.93481978,
7.57593566
],
[
1.15241746,
7.97454258,
0.88698491
],
[
6.52019113,
3.51557378,
8.92312731
],
[
0.06346762,
2.18638394,
5.93194078
],
[
1.35595962,
3.73358911,
0.30702162
],
[
1.7789603,
6.48265834,
3.61941712
],
[
6.68649969,
0.39434463,
5.41961851
],
[
4.52023616,
1.20052346,
9.14021768
],
[
4.55533769,
8.28306169,
6.5070185
],
[
2.72707283,
7.82445321,
5.03671995
],
[
1.55514066,
5.4138319,
1.76232338
],
[
7.2944725,
7.66179682,
7.82544224
],
[
7.7210731,
5.04330702,
2.61816456
],
[
4.15940712,
1.7832415,
4.7045731
],
[
0.38605978,
5.85221921,
5.82940266
],
[
7.2182667,
3.00713371,
5.50565699
],
[
6.40654546,
7.91456714,
14.64201992
]
] |
[
true,
true,
true
] |
C2Ca2Cl4Ir2K2Li2Na2Pd2Pt2Ru2Sc2Si4Sn2Zn2
|
CCaCl2IrKLiNaPdPtRuScSi2SnZn
|
A2B2CDEFGHIJKLMN
|
[
"C",
"Ca",
"Cl",
"Ir",
"K",
"Li",
"Na",
"Pd",
"Pt",
"Ru",
"Sc",
"Si",
"Sn",
"Zn"
] |
[
0.0625,
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625
] |
[
11,
11,
19,
19,
17,
17,
17,
17,
21,
21,
46,
46,
78,
78,
44,
44,
50,
50,
6,
6,
14,
14,
14,
14,
77,
77,
30,
30,
20,
20,
3,
3
] | 32
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_535"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4846729751801423497164860
|
4846729751801423497164860954354499773278610008939393736335470244563549181175715035960557508872423791763365029736540545834043933482516284111276982319686882
| 2025-04-16T16:29:51
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -44.28522
|
[
[
-1.19830624,
-6.72139595,
6.56001046
],
[
-4.13092873,
2.03707666,
-1.11382245
],
[
-5.49379039,
5.06109297,
3.80224366
],
[
2.01787804,
-0.92409548,
-7.61339302
],
[
-0.39349604,
-3.72283371,
3.76878913
],
[
4.10019983,
1.02657697,
7.09930802
],
[
-0.79604878,
0.38340787,
1.26390218
],
[
2.97515519,
0.08180602,
1.1772479
],
[
0.20467475,
0.69025844,
1.21505878
],
[
-0.14601463,
-0.15652028,
0.84298927
],
[
6.64081691,
-4.67280749,
-11.75448852
],
[
-0.19465193,
1.37902236,
0.55572401
],
[
-7.37578049,
-2.95548789,
0.35929405
],
[
-1.19461344,
1.88240505,
-2.67938029
],
[
1.69909977,
-0.91227802,
-1.8125429
],
[
3.28580618,
7.52377246,
-1.67094029
]
] |
[] | null | null | null | null | null | null | 14.286482
| 5.585537
| null |
CO_1125033523983690770855035
|
1125033523983690770855035737260068330151381577336160066151772932011517492089950744080302189193000704680465901128757706234414628592178209281013332181129752
|
1027635628808326270458909769616124101843984096820188386835537562209579293348034323215562348587022007894996317261743965785511389344992847019006860467028945
|
[
[
7,
0,
0
],
[
0,
7,
0
],
[
0,
0,
7
]
] |
[
[
0.52968909,
4.74386528,
3.27548151
],
[
5.72229091,
5.48165625,
1.97987125
],
[
0.03082639,
3.5997619,
5.59684209
],
[
1.59737634,
5.69402708,
1.21450182
],
[
4.63309077,
4.38887701,
6.61863055
],
[
1.96242375,
1.30559548,
6.30467145
],
[
1.89029652,
6.55228616,
4.17734317
],
[
3.3414906,
6.09978516,
5.42617362
],
[
6.47689693,
5.27689351,
-0.11131498
],
[
0.76757849,
6.22378057,
5.21427347
],
[
0.64793484,
2.00382462,
4.67946192
],
[
6.03841679,
0.74796638,
0.55565965
],
[
5.85230618,
1.06983674,
4.878426
],
[
5.23672366,
5.19752604,
4.47560967
],
[
1.94028947,
4.34806624,
6.17550927
],
[
2.33236976,
0.2662436,
2.53886668
]
] |
[
true,
true,
true
] |
AgAu2BaCaFFeIrMgOPbPtS2SnTi
|
AgAu2BaCaFFeIrMgOPbPtS2SnTi
|
A2B2CDEFGHIJKLMN
|
[
"Ag",
"Au",
"Ba",
"Ca",
"F",
"Fe",
"Ir",
"Mg",
"O",
"Pb",
"Pt",
"S",
"Sn",
"Ti"
] |
[
0.0625,
0.125,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.0625,
0.125,
0.0625,
0.0625
] |
[
50,
47,
77,
56,
20,
82,
16,
16,
9,
8,
12,
79,
79,
78,
22,
26
] | 16
| 14
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1559"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4846652618839362163819104
|
4846652618839362163819104443854842979577822237658741571857632830022375800248365609376247905614300436939425552827108893194228886355095671398939987616041151
| 2025-04-16T17:18:55
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -101.37631
|
[
[
-0.04613448,
-1.56161945,
-0.35507506
],
[
-0.60276308,
0.3368497,
0.62200276
],
[
0.6960916,
4.40152859,
0.35304687
],
[
-0.19485676,
-0.94016929,
-0.22910128
],
[
-0.26107091,
0.82451961,
1.75549999
],
[
0.53630462,
0.11549316,
0.08409571
],
[
-1.94431719,
0.39366899,
-0.11608834
],
[
-1.37093546,
-1.13148633,
0.47376078
],
[
0.3703379,
0.38109487,
-0.16182853
],
[
2.23815337,
1.55303734,
0.03625759
],
[
-0.64653231,
-0.97488024,
1.8758854
],
[
2.91292239,
0.21033571,
-1.11056405
],
[
0.75537818,
0.47737327,
-1.45952123
],
[
1.39658345,
0.64980486,
1.62448637
],
[
0.06394458,
-0.32271101,
-0.18556739
],
[
0.71581638,
-1.0086557,
0.6279322
],
[
0.24572682,
0.03549817,
-0.11869508
],
[
-2.608659,
1.03922699,
-0.41687894
],
[
-0.76727142,
1.45297045,
-1.01534584
],
[
-1.69872486,
3.70323614,
-1.0080902
],
[
0.10938245,
0.78541346,
0.79679279
],
[
3.65942072,
-4.04628414,
-0.64132106
],
[
-0.56318051,
-0.18365375,
-0.00784859
],
[
-1.62322792,
-0.56830628,
2.22612997
],
[
0.36934927,
-2.00577123,
-0.04424324
],
[
-3.550256,
-1.05569406,
-0.71125541
],
[
0.29552943,
-3.62840907,
0.29903937
],
[
2.46712641,
0.94867354,
-1.28371567
],
[
0.68163106,
0.81537953,
-0.41701583
],
[
-1.00045098,
0.20696196,
-1.0744039
],
[
-0.3039896,
-0.62853683,
-1.55224688
],
[
-0.33132815,
-0.27488899,
1.13387669
]
] |
[] | null | null | null | null | null | null | 5.493184
| 2.058279
| null |
CO_3086320981399744037286539
|
3086320981399744037286539584310569358957441413352092373457373045736866373743149236508412263421006414868111858757837116782113158631820128854643974221927163
|
9504787442121716417037508400760033931967666279952848798401125820707211812396151220093208703735208181626084436435425046039499409910151722656439898184597617
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
2.32139186,
7.18267748,
6.4731333
],
[
5.7329631,
3.60233641,
8.01102755
],
[
5.44827457,
7.61255062,
3.47826028
],
[
5.9542003,
1.66288311,
6.14373346
],
[
7.64883099,
8.59627498,
7.73719373
],
[
7.48336899,
2.75405055,
3.49223802
],
[
5.20925583,
8.07156425,
7.49868328
],
[
6.13588404,
1.4857319,
0.42194152
],
[
2.43397378,
4.17764899,
6.69530277
],
[
0.42941483,
0.35590078,
6.19531396
],
[
7.15785277,
6.38381058,
4.56974857
],
[
0.37536902,
4.70216736,
0.5758735
],
[
6.59355655,
4.12155577,
5.81840697
],
[
1.45054395,
1.62850486,
2.25736315
],
[
1.94158562,
4.30275842,
3.37315282
],
[
2.79188668,
8.55726573,
3.14219198
],
[
2.74720248,
3.13361699,
0.45201218
],
[
7.05252583,
7.50310106,
1.37434915
],
[
4.63663851,
5.73466177,
0.17448094
],
[
8.60451918,
8.64023406,
3.98862121
],
[
2.24545534,
0.06438758,
8.4022811
],
[
0.40554747,
6.58024629,
3.53549847
],
[
5.2581056,
1.47538037,
3.12193719
],
[
7.50433314,
5.18291039,
1.99121806
],
[
6.96417322,
6.2539642,
7.53789705
],
[
4.21255859,
5.93099294,
2.80343694
],
[
5.23568417,
4.07113001,
1.85541497
],
[
0.54025629,
7.87657086,
1.4611483
],
[
3.24069478,
0.67118216,
5.8434105
],
[
8.50224118,
1.99650352,
0.82933083
],
[
8.76715497,
3.31182403,
7.38959558
],
[
4.57455618,
5.97561184,
5.35580267
]
] |
[
true,
true,
true
] |
Al32
|
Al
|
A
|
[
"Al"
] |
[
1
] |
[
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
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2155"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4865200933419284254481006
|
4865200933419284254481006299531797103298933396958127145048547131217061092429998068242660461784810806018810410930057928273795995739863549627767939301309924
| 2025-04-16T21:27:46
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -156.284844
|
[
[
-1.01673772,
-1.92585817,
-1.65652441
],
[
2.09833645,
3.70151834,
-1.71194623
],
[
-0.4151623,
0.56330296,
0.50726683
],
[
0.01469836,
0.44008807,
-0.65803629
],
[
1.00524316,
-1.57618529,
1.31825487
],
[
0.79412632,
-0.17440075,
-0.9373003
],
[
3.14432329,
2.5745799,
5.00776704
],
[
-0.84855953,
-2.92226834,
1.99058065
],
[
4.25615412,
0.26191195,
-2.04003507
],
[
-3.00579753,
-1.53059049,
1.22787847
],
[
2.86775643,
-0.37349496,
0.72592349
],
[
0.29640325,
-0.32896945,
-0.20908956
],
[
-1.93146504,
2.08058176,
7.34610964
],
[
1.50378925,
-0.3574511,
0.44893738
],
[
-1.55142145,
4.07340609,
1.12607339
],
[
2.27455534,
-2.23808099,
-2.52682202
],
[
0.29068047,
-2.18643514,
-1.57684943
],
[
3.10178804,
0.91964686,
-0.6973092
],
[
-1.25365592,
-2.04342303,
2.11486093
],
[
-1.32857704,
0.11562707,
0.89840941
],
[
-1.65825882,
-0.48468644,
-0.84908558
],
[
-1.94665451,
3.00632466,
-3.10622793
],
[
-2.432246,
-0.0256992,
0.0472052
],
[
3.16409145,
-5.23412112,
0.12098028
],
[
0.64084878,
-0.40520911,
0.77503146
],
[
-4.52120585,
-0.60963012,
0.00215313
],
[
0.22934169,
0.11833451,
0.31608831
],
[
-2.2305834,
2.79996448,
2.03077581
],
[
0.70705843,
3.88016906,
-3.36053862
],
[
-0.25160471,
0.50401012,
-0.96382871
],
[
-2.55529307,
-0.58870796,
-5.88714543
],
[
0.55802804,
-2.03425419,
0.17644248
]
] |
[] | null | null | null | null | null | null | 7.875576
| 3.234668
| null |
CO_4285442118684139573334448
|
4285442118684139573334448433858296154567677306082390820129488748357547355647044295684183769527152870606709702180632161395675424832046616958764872346960926
|
9513158223640341552630602549704190335533038810620752995207843639831325565595311790670103658206255042553129031381260848755824761645183078838698277540386226
|
[
[
8.4,
0,
0
],
[
0,
8.4,
0
],
[
0,
0,
8.4
]
] |
[
[
7.17116551,
7.45064863,
2.44509796
],
[
6.06655644,
5.39397138,
8.11237174
],
[
3.33762122,
1.78204496,
2.55644046
],
[
4.34652439,
1.13267356,
1.13545732
],
[
1.09530078,
4.37351216,
5.31870881
],
[
1.66960214,
7.99901869,
1.6533967
],
[
1.05140818,
0.98378482,
4.39121726
],
[
4.7510867,
3.69220942,
0.7284548
],
[
7.81761078,
5.36167304,
3.90064424
],
[
2.2779692,
7.61049551,
3.9925137
],
[
2.73101816,
5.20730708,
2.23569436
],
[
7.81053596,
3.44926898,
0.26598751
],
[
2.36450794,
2.87002993,
7.69003763
],
[
4.89245022,
0.46063861,
2.86929922
],
[
4.49612932,
7.08259625,
0.08500951
],
[
3.8987839,
8.30384276,
0.35793937
],
[
4.96876624,
5.40529021,
3.2270926
],
[
4.30433917,
7.00128526,
3.84479172
],
[
6.95639305,
4.21257522,
5.56589796
],
[
5.93708682,
1.50211118,
4.06288814
],
[
0.77733919,
5.60963021,
1.81327986
],
[
7.96352533,
1.1568989,
3.16114378
],
[
6.05980679,
0.8102892,
0.69164004
],
[
3.87432074,
1.62629737,
6.78558922
],
[
0.01309736,
6.41453946,
6.62392004
],
[
6.4863981,
4.52295043,
2.44363409
],
[
2.63151328,
5.86045942,
7.48640038
],
[
6.65193396,
7.12893132,
5.05475099
],
[
4.11346244,
3.80496077,
6.0845678
],
[
0.70060981,
0.5264884,
7.8622304
],
[
1.61993513,
2.64848665,
6.12544657
],
[
5.56320156,
3.01509037,
7.42845575
]
] |
[
true,
true,
true
] |
C2HAg2Al2CrIrLiMn2MoN3NiOPbPdRh3S2SiSn2Ti3Zn
|
Ag2Al2C2CrHIrLiMn2MoN3NiOPbPdRh3S2SiSn2Ti3Zn
|
A3B3C3D2E2F2G2H2I2JKLMNOPQRST
|
[
"Ag",
"Al",
"C",
"Cr",
"H",
"Ir",
"Li",
"Mn",
"Mo",
"N",
"Ni",
"O",
"Pb",
"Pd",
"Rh",
"S",
"Si",
"Sn",
"Ti",
"Zn"
] |
[
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.09375,
0.0625,
0.03125,
0.0625,
0.09375,
0.03125
] |
[
50,
50,
42,
1,
28,
25,
25,
77,
45,
45,
45,
3,
46,
7,
7,
7,
8,
24,
13,
13,
16,
16,
22,
22,
22,
14,
82,
47,
47,
30,
6,
6
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_728"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4869449816121620088759626
|
4869449816121620088759626058016408311742413236058192602255676531862270697296046925139318844500935586369643903020847593721344574689547360390301472827407793
| 2025-04-16T18:52:13
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -130.042584
|
[
[
3.78999299,
0.54257041,
-1.62934071
],
[
1.6379015,
4.92641769,
2.73972437
],
[
-0.48343606,
1.71854412,
0.59643662
],
[
0.03339515,
1.29589603,
0.9649474
],
[
-0.23499778,
0.06274,
0.23609186
],
[
-1.07487649,
-3.4891027,
1.91753079
],
[
-6.76126852,
-0.38245572,
0.31271047
],
[
2.14028879,
-0.15948454,
-5.11807234
],
[
6.40807252,
0.49401278,
-1.12287145
],
[
1.40900169,
1.47034719,
0.66030267
],
[
0.6173194,
4.32405756,
-3.43453216
],
[
-0.98664495,
1.08214444,
0.20530561
],
[
-0.17995063,
-0.24377897,
-0.14331821
],
[
-1.53491441,
-1.41172559,
2.52761637
],
[
0.11111913,
-4.59290612,
-1.59078294
],
[
0.41375345,
0.99286648,
-0.07154085
],
[
-0.08392157,
-0.06496339,
0.50912111
],
[
-6.43960762,
-1.80550975,
2.07508917
],
[
-0.05980764,
0.768064,
-0.85753815
],
[
-3.54834186,
-3.59013181,
0.73198478
],
[
-0.57635877,
-0.88082208,
-1.03370492
],
[
-2.68861896,
-0.83089652,
4.59313628
],
[
1.42558997,
3.07376436,
-1.30449688
],
[
-0.72566567,
-4.36038735,
3.09498973
],
[
1.08748114,
-1.02725119,
-1.48288892
],
[
-2.02619655,
-4.26558377,
-2.1324234
],
[
0.00010159,
0.06212066,
0.06288161
],
[
-1.45291487,
-4.90688256,
-0.7035219
],
[
0.05624274,
0.28402271,
-0.064233
],
[
5.40388075,
1.12326692,
-2.13056142
],
[
1.07862099,
7.81088437,
0.50111919
],
[
3.24476054,
1.98016233,
1.09083921
]
] |
[] | null | null | null | null | null | null | 7.900915
| 3.620273
| null |
CO_1088451411278494426625173
|
1088451411278494426625173804925212649773724288695583455635975324840893536762383431186616244062426550054384715408068159776565872470208562948874199493158868
|
2392996039268224933362459652891177894741814007797751333573787447219077818689511184481390289329764558641457661782600751310790306206762687613899584848731283
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
8.14223018,
0.61874349,
1.93981788
],
[
1.09753882,
5.71716376,
7.22057574
],
[
4.64943274,
0.74224269,
8.16876148
],
[
2.48895742,
4.61172369,
4.9404447
],
[
4.8010314,
2.8133248,
7.38954357
],
[
6.16136118,
5.61066502,
5.12920857
],
[
0.85651368,
0.54815094,
4.63345784
],
[
8.02309182,
4.4898568,
7.34343685
],
[
8.09084971,
0.56925282,
4.98601171
],
[
2.98570246,
7.33832581,
8.35190858
],
[
5.90390082,
7.51224487,
6.25712938
],
[
0.58989445,
8.40473489,
2.67263278
],
[
6.27305941,
7.77503364,
2.62927817
],
[
-0.00587734,
1.18260982,
0.95872735
],
[
3.18230361,
5.58818902,
5.31759034
],
[
6.36284678,
3.50320969,
1.54656841
],
[
6.17088762,
1.48812998,
4.72801375
],
[
4.94798225,
2.3553251,
2.49689026
],
[
4.58983272,
4.91989406,
4.03524326
],
[
3.17917582,
8.58984922,
8.36958663
],
[
6.96643341,
0.54185463,
8.28578124
],
[
8.54466897,
4.54237502,
6.09834702
],
[
5.89994495,
4.54489411,
5.82040562
],
[
6.15384282,
-0.27155621,
5.26251598
],
[
4.00579062,
1.80349849,
0.65362158
],
[
1.3492615,
6.96116186,
7.6821177
],
[
5.96186378,
6.91559678,
1.80396207
],
[
3.00578986,
8.72873399,
5.70201465
],
[
7.29235857,
3.15637098,
0.82930153
],
[
3.35977206,
2.03878013,
3.09682578
],
[
2.63046714,
7.42768585,
5.56523774
],
[
5.93909087,
1.23193444,
8.48504166
]
] |
[
true,
true,
true
] |
O32
|
O
|
A
|
[
"O"
] |
[
1
] |
[
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 32
| 1
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1445"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4881110655565043849669638
|
4881110655565043849669638123227259132111220929673876490461621827916410533453300984056810731940828944742141106109105331571085056160666858926321810829673958
| 2025-04-16T18:29:58
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -101.87569
|
[
[
2.45971485,
2.86856357,
2.98646913
],
[
-0.52772426,
1.84381597,
-0.15294778
],
[
0.26795109,
-2.46407094,
-0.21202738
],
[
-0.02191621,
-0.17959953,
-2.5470406
],
[
-2.90826801,
0.7795638,
2.80310627
],
[
-3.58672237,
0.17782505,
-1.90598343
],
[
-0.26118831,
0.38893047,
-3.42437906
],
[
2.00524516,
2.95771348,
6.35712879
],
[
-0.43457208,
1.20228973,
-0.04811163
],
[
-1.90718963,
-1.02725236,
0.97207169
],
[
-0.6623273,
-1.34795308,
-0.70074129
],
[
0.22076502,
0.54072644,
2.41240679
],
[
-1.57501461,
-2.72447206,
-4.24928051
],
[
0.95280531,
-0.88567725,
-1.77477401
],
[
3.06451134,
-0.00092028,
2.81104122
],
[
2.33302313,
1.38716086,
-1.22007923
],
[
-0.05007945,
-4.83179962,
0.88283445
],
[
0.01596528,
5.26644174,
-6.45031725
],
[
-4.08316316,
1.90532816,
0.65579517
],
[
-1.00678685,
6.55148795,
-0.64344339
],
[
-0.90273966,
-0.97353093,
-3.78865436
],
[
1.33535071,
-3.62491139,
6.21950984
],
[
-0.09306496,
-0.97631135,
-0.58540591
],
[
-1.28554561,
1.03916903,
5.96971052
],
[
-1.10897213,
1.81395317,
-1.61930721
],
[
-0.34939976,
1.57193489,
0.24829808
],
[
2.57659024,
-5.01845769,
2.07200151
],
[
0.98056403,
-2.82296283,
-1.03637657
],
[
0.91047996,
-0.99091891,
-5.79677828
],
[
-0.17157861,
-1.5868467,
0.00938489
],
[
3.84376944,
-3.82530963,
-0.18115801
],
[
-0.0304826,
2.98609023,
1.93704755
]
] |
[] | null | null | null | null | null | null | 8.3272
| 3.945535
| null |
CO_4220775069420865650847529
|
4220775069420865650847529846373744996690720524138326864981820425970094225045321611793483651502700097362115374314240510748113639751053500662785208649210490
|
11162616217173806450939549199656479286482591892797635679862855657292622762672432896897357538065723030271041685041111436632549978634558814952387345508011327
|
[
[
8,
0,
0
],
[
0,
8,
0
],
[
0,
0,
8
]
] |
[
[
6.71481744,
6.56779008,
0.14898208
],
[
0.1569684,
1.91821896,
6.32935504
],
[
7.4387772,
2.56405352,
1.26383976
],
[
6.17205368,
1.78743624,
4.88360152
],
[
2.47887736,
2.3924112,
0.2118312
],
[
1.04982632,
1.3045264,
4.83538024
],
[
1.6634204,
3.80817584,
5.00106376
],
[
7.95262624,
5.69716664,
3.83133264
],
[
7.42879792,
3.72945424,
4.65170016
],
[
2.26660456,
3.72263152,
6.62405096
],
[
6.13201928,
4.7720276,
7.88678344
],
[
1.81732304,
3.54205848,
2.4027592
],
[
4.91978152,
5.01118128,
1.15621296
],
[
7.8805488,
4.39764904,
7.406166
],
[
2.95702984,
6.25522936,
3.127022
],
[
4.8532712,
1.98845256,
0.00205272
],
[
0.93778672,
0.4389908,
7.81356056
],
[
3.59018816,
6.1018236,
5.74161032
],
[
1.24103016,
6.10850736,
6.00218584
],
[
4.09140328,
3.2075256,
4.53412544
],
[
1.76747968,
5.67389216,
1.063772
],
[
3.55392624,
4.67932336,
7.25106304
],
[
6.31229528,
7.32750728,
4.41234264
],
[
5.58502544,
4.91781544,
3.09623072
],
[
4.0800836,
6.95735792,
0.56471504
],
[
0.71875904,
0.13749432,
2.68074176
],
[
3.04687176,
1.04214528,
5.44500896
],
[
5.80223776,
0.25246936,
6.83531704
],
[
7.44236216,
4.94346624,
2.02256352
],
[
5.19497512,
0.2289016,
2.41314808
],
[
5.76657912,
5.841638,
6.11436208
],
[
4.98625328,
2.68267856,
2.2471192
]
] |
[
true,
true,
true
] |
AgAl2Au2Ba2CaCu3FIn2Mg2MnMoN2NiP2Pb2Pd2RuSn2TiZn
|
AgAl2Au2Ba2CaCu3FIn2Mg2MnMoN2NiP2Pb2Pd2RuSn2TiZn
|
A3B2C2D2E2F2G2H2I2J2K2LMNOPQRST
|
[
"Ag",
"Al",
"Au",
"Ba",
"Ca",
"Cu",
"F",
"In",
"Mg",
"Mn",
"Mo",
"N",
"Ni",
"P",
"Pb",
"Pd",
"Ru",
"Sn",
"Ti",
"Zn"
] |
[
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.09375,
0.03125,
0.0625,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125
] |
[
12,
12,
82,
82,
20,
9,
29,
29,
29,
7,
7,
15,
15,
22,
50,
50,
79,
79,
49,
49,
42,
28,
13,
13,
30,
56,
56,
46,
46,
47,
25,
44
] | 32
| 20
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1874"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4884601422158942498442809
|
4884601422158942498442809022308594672670422265537767240231633200531891626072230279756759357088115361178402531337543699188761986316788057925558548646121645
| 2025-04-16T18:14:52
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -133.682174
|
[
[
-3.13163908,
-1.21042128,
-0.89420655
],
[
2.09724788,
-1.62249673,
2.30609909
],
[
4.41110132,
-3.92521822,
3.33732509
],
[
3.75903671,
-0.73932553,
1.57879256
],
[
1.17450294,
-0.05899391,
-6.94779354
],
[
0.61113526,
1.95580942,
-1.76672747
],
[
-5.09178407,
2.14865704,
4.95560478
],
[
-0.8475058,
0.68699921,
3.64767135
],
[
4.987755,
4.21166838,
-3.6609578
],
[
3.55744015,
2.36809131,
-0.52385865
],
[
0.39426242,
-2.1734548,
-1.45135836
],
[
2.33595181,
5.62458414,
3.75588499
],
[
0.76517044,
-1.23635059,
1.3069317
],
[
-0.36711758,
-3.19788245,
-0.60408492
],
[
-0.99477221,
11.04574969,
0.07576162
],
[
-2.94820742,
-8.62654129,
-3.47077882
],
[
-1.09094427,
1.18878988,
-0.23955561
],
[
0.64618341,
1.9029658,
-5.23535375
],
[
1.71297346,
0.12768472,
-0.01890015
],
[
2.89850319,
-0.76087107,
-1.62410402
],
[
-4.00260003,
2.85697696,
-0.5477918
],
[
0.84911584,
-6.37430791,
-2.14822996
],
[
0.07965963,
-3.39155753,
-0.59193565
],
[
-0.13749218,
2.12351697,
0.47177686
],
[
-5.61251014,
-0.21700473,
1.52779574
],
[
1.32315283,
1.47764729,
4.09966362
],
[
-1.82211664,
0.81529752,
0.80921401
],
[
-3.41048258,
1.78606545,
-1.8229645
],
[
-0.82109326,
-1.85732005,
0.92968581
],
[
-1.32492705,
-4.9287577,
2.74639432
]
] |
[] | null | null | null | null | null | null | 11.090712
| 4.703198
| null |
CO_1135114885163158751269200
|
11351148851631587512692008289675182177646899071741205572177835523578635989724037302973905749569171221163525427157412047369646717761674933029888279684268338
|
3758146550809416145386563004859241593773651204874628797108332901806247084552617579456922518478250600644002585118822160365836844766757069893589388125691128
|
[
[
6.52,
0,
0
],
[
0,
6.52,
0
],
[
0,
0,
6.52
]
] |
[
[
4.1420921,
5.5453741,
3.95076486
],
[
6.4895962,
0.44196335,
2.22714867
],
[
3.60903112,
1.63442102,
4.17939831
],
[
5.98670971,
6.0134436,
5.26396608
],
[
2.16449865,
4.94074177,
0.96922975
],
[
2.39136648,
0.76817297,
1.57008224
],
[
0.00115339,
2.27318111,
5.03752087
],
[
3.98889629,
2.4810528,
0.23183692
],
[
1.66780087,
1.92094718,
4.06753786
],
[
1.07271024,
4.55923147,
4.6799715
],
[
2.85623244,
5.73940839,
5.92426173
],
[
2.38692577,
5.68031945,
2.64254042
],
[
0.73532019,
6.02192729,
6.46626946
],
[
2.02693186,
2.68515318,
2.22171191
],
[
6.11536958,
5.16291703,
3.65485133
],
[
0.46866419,
0.85746548,
4.26970122
],
[
4.87353159,
2.57107457,
5.30768339
],
[
4.20436919,
2.8080898,
3.32003772
],
[
2.62090184,
3.47680284,
4.57974169
],
[
6.4517991,
1.51838503,
0.72061648
],
[
4.78761051,
0.19886893,
5.92942642
],
[
5.94017973,
3.48011364,
3.69701206
],
[
6.2560052,
4.19455463,
2.43154155
],
[
6.16027537,
2.75448836,
0.82608387
],
[
4.85336301,
0.48649769,
1.64581719
],
[
1.08978696,
3.27740384,
5.93449279
],
[
2.832632,
1.26513545,
5.96169546
],
[
4.53338677,
3.84772754,
1.56478572
],
[
5.1176857,
5.38322366,
0.98412085
],
[
1.75517402,
4.18191385,
2.43015181
]
] |
[
true,
true,
true
] |
Fe10O20
|
FeO2
|
A2B
|
[
"Fe",
"O"
] |
[
0.3333333333333333,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | 30
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_375"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4885015683141126216176415
|
4885015683141126216176415007079974072014410971068218974995609837636954078495005438670044902595479887735816093634723805003774110894056067466090395659056002
| 2025-04-16T18:29:58
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -122.771442
|
[
[
0.25876541,
-1.20132457,
0.32045566
],
[
-2.40015819,
-1.37831149,
-0.98952122
],
[
0.11530534,
-1.39989183,
-2.65973212
],
[
0.28232093,
-0.6989193,
-1.70897277
],
[
0.7443777,
-1.67898275,
0.9217304
],
[
1.04549725,
-1.43004401,
1.28217177
],
[
3.06238217,
1.66926284,
-1.3111876
],
[
5.96193151,
4.09526289,
4.09234752
],
[
1.71916855,
-0.48949181,
1.33065937
],
[
0.85564439,
-0.68111994,
-1.10663431
],
[
-0.60153494,
1.22473515,
0.50629759
],
[
0.09649034,
0.38388716,
-0.59097579
],
[
0.22203627,
1.19950009,
1.5551437
],
[
-5.70806405,
-4.05871323,
-4.48588543
],
[
1.38680251,
-0.78106673,
0.23092663
],
[
-1.58200419,
1.45822399,
1.55029641
],
[
0.81577976,
0.79836851,
0.15875021
],
[
1.3043383,
-0.20425957,
0.82981342
],
[
-0.29301575,
0.80278778,
-0.29182717
],
[
-1.42231552,
0.08748401,
0.79254056
],
[
-1.84963753,
0.02795004,
0.24930304
],
[
-0.09782757,
-0.44503847,
0.23191709
],
[
0.27280149,
-0.27175985,
-2.33803437
],
[
0.84734737,
1.44489333,
-0.95914156
],
[
-2.00927736,
-0.69202502,
-0.08010968
],
[
0.70051209,
0.3675607,
2.29725974
],
[
0.38008161,
1.45802591,
2.13407952
],
[
-0.50800809,
0.36768832,
0.50031147
],
[
-1.69255791,
2.51497404,
-0.94758758
],
[
-0.24458783,
-0.53604439,
-0.59776169
],
[
-1.69146763,
-1.63140572,
-1.07538906
],
[
0.02887356,
-0.32220607,
0.15875627
]
] |
[] | null | null | null | null | null | null | 8.31735
| 2.272572
| null |
CO_2150921594753000841036461
|
2150921594753000841036461644503701915133488175238525144536000154053541980654620366109073652752264333721167127877677721807142522155926012535871664111693724
|
5267372563078217623943289188270317708130302154671567958518097495160058617013504265912875310307949320431241565751313714361380739988263674626723921454686909
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.22654324,
0.20145514,
5.44384562
],
[
4.6799478,
6.39091842,
1.51342462
],
[
0.05860369,
8.00176089,
3.22392796
],
[
3.11536667,
8.23634205,
8.21149305
],
[
8.74341107,
4.16139266,
1.99205697
],
[
0.44659542,
4.38484455,
8.15683906
],
[
6.05837047,
8.12134849,
2.44574387
],
[
1.19091157,
4.13999485,
5.59456999
],
[
4.73237019,
5.05564171,
8.16586954
],
[
1.14834676,
2.16169395,
0.94815398
],
[
4.37805386,
7.43458698,
4.20438322
],
[
4.87063588,
1.01759539,
6.79305167
],
[
3.65283195,
3.04440761,
1.28089535
],
[
8.51337194,
3.08654729,
4.37425173
],
[
5.92602974,
4.68634804,
3.30157485
],
[
7.75057034,
6.0444912,
7.19087794
],
[
7.8448825,
1.1035031,
1.98165686
],
[
3.72882198,
0.56468993,
1.36503849
],
[
6.26049626,
3.04727034,
0.67772619
],
[
2.04276873,
1.16304285,
3.40766994
],
[
2.62077684,
6.86946093,
5.98664458
],
[
1.67544353,
6.55053018,
0.70456065
],
[
7.91429206,
6.33376691,
4.90279134
],
[
5.26606467,
6.54224331,
6.42164389
],
[
3.5098521,
5.26251449,
3.51230906
],
[
6.37558724,
0.69814932,
4.40308783
],
[
0.0709038,
1.96168289,
6.90642102
],
[
6.56931739,
3.69617741,
6.0188649
],
[
7.47046476,
5.90741606,
1.3313879
],
[
6.563216,
8.61130987,
8.47979308
],
[
3.0535428,
3.55588526,
7.60595854
],
[
4.34160857,
2.76298792,
4.25348642
]
] |
[
true,
true,
true
] |
Mg16Pt16
|
MgPt
|
AB
|
[
"Mg",
"Pt"
] |
[
0.5,
0.5
] |
[
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12,
12
] | 32
| 2
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1845"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4886347368313331045980239
|
488634736831333104598023997731457130189218335481447030597375419069403671997128360406813843228751968947020051733013942608820562356911418859520854547998265
| 2025-04-16T20:47:27
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -132.790678
|
[
[
-0.71096174,
-0.1300023,
-0.00487428
],
[
-0.28311183,
0.58436761,
1.39204749
],
[
0.97362567,
0.70653128,
-3.588234
],
[
-0.27731726,
-0.74217666,
-1.05997359
],
[
-1.37030439,
-2.21468197,
-0.95524841
],
[
2.01166891,
-0.55431056,
0.73491599
],
[
-1.11197534,
-2.83990073,
-4.08422177
],
[
-1.35854515,
2.42615659,
-3.28942178
],
[
-0.75447221,
-1.15037132,
2.0306971
],
[
-2.18024026,
0.21636909,
-0.82532094
],
[
-1.04127887,
0.62193752,
-0.94600977
],
[
-0.39168457,
1.98586298,
-2.19863006
],
[
0.05941239,
0.37424961,
-1.01530397
],
[
1.95955728,
-2.25463473,
0.44183795
],
[
-2.84039993,
4.72137099,
-0.96213755
],
[
-0.78969798,
7.9172578,
5.13719319
],
[
0.37703873,
-0.46998182,
-0.09091783
],
[
-1.63997283,
2.3629153,
0.65945918
],
[
-0.53085476,
0.27461034,
0.51070659
],
[
-1.3616758,
-1.02121055,
-0.09361045
],
[
2.29232539,
1.13326531,
-0.47198123
],
[
0.40790501,
0.67415329,
-0.94192755
],
[
1.71057597,
-4.20858781,
0.36170021
],
[
3.92054809,
-2.09748151,
0.72407878
],
[
1.8151838,
1.67190178,
3.22109478
],
[
-2.08006153,
-0.10203199,
4.88601267
],
[
-0.25537321,
-1.40712407,
3.35724427
],
[
1.61990572,
-7.72165848,
-3.07141726
],
[
2.10484374,
1.58156956,
1.01506966
],
[
-1.15970845,
0.54568008,
2.90530562
],
[
0.50111965,
-0.00551015,
0.03066965
],
[
0.38392575,
-0.87853449,
-3.8088027
]
] |
[] | null | null | null | null | null | null | 9.470868
| 3.159346
| null |
CO_7281099481674478924202198
|
7281099481674478924202198944632138414303284331255819777204413047657762184288950014945148335296588431750274458360215930918167799023082206913054259707854953
|
6266468494355993180036311586454071574660480752957904353581522502471951594072668821452484809838718100011745175532089650401319482227454019693804465578944445
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
0.17442234,
3.92880831,
4.77299398
],
[
6.09990102,
5.50316976,
3.20778304
],
[
8.71928587,
3.46692834,
0.26724333
],
[
2.55548735,
5.17044827,
0.57267197
],
[
6.73962353,
4.08589614,
6.41367408
],
[
0.41194674,
4.27872421,
2.69075858
],
[
5.41082898,
7.29634946,
4.55297339
],
[
2.05123908,
6.72927895,
3.17725126
],
[
7.83567224,
3.20082198,
2.4503615
],
[
3.95291424,
1.43664418,
6.32638565
],
[
4.51350838,
0.75845202,
1.97010475
],
[
0.97188089,
7.37986718,
6.3947085
],
[
4.71054769,
5.6720767,
6.40112352
],
[
2.90593732,
4.15643219,
3.43236942
],
[
1.80471306,
0.51302706,
4.46266709
],
[
8.17265372,
0.19729996,
1.78447262
],
[
6.35798442,
0.02924328,
3.53957727
],
[
8.07716914,
1.18057271,
5.06697488
],
[
5.18492471,
5.95469565,
8.78802874
],
[
5.99548928,
3.92799097,
0.93053444
],
[
7.29967216,
6.20933614,
7.24396842
],
[
3.34039578,
7.49721315,
7.85341973
],
[
0.15377331,
8.6698847,
4.70304604
],
[
3.55225297,
8.13198373,
4.7587327
],
[
5.92397001,
8.20214085,
5.93166068
],
[
1.80946577,
2.55091945,
2.21010002
],
[
2.11378754,
5.34659233,
5.37646604
],
[
8.37597086,
7.29452302,
0.83233374
],
[
6.27456157,
1.59659914,
7.65795501
],
[
5.90247838,
7.94584648,
8.19424778
],
[
1.51046254,
0.43891602,
8.30209873
],
[
1.89707918,
2.04931769,
0.53331282
]
] |
[
true,
true,
true
] |
C2Al3BaCaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi
|
Al3BaC2CaCl2CoCuFeIn2IrK2Li2Mo2NNiOPb2RhRu3ScTi
|
A3B3C2D2E2F2G2H2I2JKLMNOPQRSTU
|
[
"Al",
"Ba",
"C",
"Ca",
"Cl",
"Co",
"Cu",
"Fe",
"In",
"Ir",
"K",
"Li",
"Mo",
"N",
"Ni",
"O",
"Pb",
"Rh",
"Ru",
"Sc",
"Ti"
] |
[
0.09375,
0.03125,
0.0625,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.0625,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.09375,
0.03125,
0.03125
] |
[
42,
42,
19,
19,
45,
6,
6,
56,
27,
82,
82,
22,
13,
13,
13,
21,
77,
3,
3,
49,
49,
28,
7,
44,
44,
44,
17,
17,
20,
29,
26,
8
] | 32
| 21
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2203"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4889314346287985380976091
|
4889314346287985380976091173616816204262086462288168463872066633981979999520731008088113454714069943595966789467687976959820027994024732352955838041713657
| 2025-04-16T21:30:02
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -136.506751
|
[
[
1.33765356,
-0.57054584,
-0.15637914
],
[
0.67316828,
1.12350993,
-0.76199115
],
[
0.30243767,
0.52909732,
0.66498186
],
[
0.27964487,
-1.11706089,
0.76549565
],
[
-0.37836627,
-1.32523261,
-0.45639463
],
[
0.14280479,
1.06944745,
-1.95836902
],
[
0.58170148,
-0.56721313,
-0.32192297
],
[
1.36860554,
-1.48285239,
-2.8004937
],
[
0.26614457,
1.24170325,
-0.43901891
],
[
1.07193529,
-1.85023245,
-0.5921926
],
[
-0.04610584,
-0.02539691,
0.41684134
],
[
-2.4050142,
2.4512607,
2.18731909
],
[
-0.4225244,
2.01734138,
2.88660735
],
[
1.01461561,
1.34308169,
-0.06480593
],
[
-0.58223007,
-1.22645575,
-1.94862908
],
[
-1.66636875,
-1.04949851,
1.64395413
],
[
-0.13239502,
-0.04371779,
0.06839964
],
[
0.55518065,
-0.20087891,
0.43689519
],
[
-1.22919503,
-1.4561943,
0.60402164
],
[
-0.45282542,
-0.77057665,
0.53349364
],
[
-0.19405115,
-0.24301083,
-0.15889465
],
[
0.09237946,
-0.26312816,
-0.42821275
],
[
-0.15806948,
-0.35021939,
-0.18773593
],
[
-0.32971761,
0.93003787,
-0.62936398
],
[
-0.55166525,
1.24027031,
0.96309347
],
[
0.27093968,
-0.82843357,
-0.1196868
],
[
0.50089385,
-0.1215231,
-1.26825371
],
[
0.05029952,
0.29113727,
-0.36898748
],
[
0.29818203,
0.32198727,
0.69415914
],
[
-0.48743133,
0.89643135,
0.02108246
],
[
-0.05397361,
-0.37360196,
0.11497517
],
[
0.28334661,
0.41046736,
0.66001265
]
] |
[] | null | null | null | null | null | null | 4.071503
| 1.416857
| null |
CO_5275228108532395414903051
|
5275228108532395414903051483545417122073778168336939493026232055301350326730501917813294694156673137834392227452074373787927673701615773615699725398477816
|
12290810514885939174845193768827762012047664243850416555996734010674340728811886308385692150315298744961464663565697795188017449080735701356641374913773405
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
8.74978306,
8.00526302,
16.85299334
],
[
7.78397101,
2.60555231,
8.34816541
],
[
1.37694392,
6.6373861,
0.43678395
],
[
4.65943042,
6.11975285,
4.68093648
],
[
3.80253465,
1.02580227,
7.31343448
],
[
3.11835427,
4.79804547,
6.51098483
],
[
2.05094437,
6.54723925,
4.77932136
],
[
2.07901558,
2.52603182,
6.8685811
],
[
6.35001189,
1.67357634,
15.19159242
],
[
4.23684043,
3.85987721,
8.68692405
],
[
2.78190202,
7.13162692,
15.76005517
],
[
1.16209729,
4.1722677,
7.99822654
],
[
3.92301518,
8.34272102,
5.00245909
],
[
8.67624138,
6.84364252,
5.89559714
],
[
3.72142945,
7.32435009,
2.44375032
],
[
7.23793585,
4.66823324,
6.66935526
],
[
1.25435983,
8.58157159,
2.90318547
],
[
6.00574894,
0.71785551,
8.57245259
],
[
6.26702815,
8.31703224,
16.60334262
],
[
1.46271118,
1.2665796,
8.99625232
],
[
5.96659378,
7.29356311,
6.94548853
],
[
5.06038324,
3.0016089,
5.93274282
],
[
5.68691578,
4.87688608,
0.02012666
],
[
2.41597347,
7.0050647,
7.87113554
],
[
3.65258511,
6.08968413,
10.44569803
],
[
8.28325617,
2.37698437,
4.79121931
],
[
7.63428222,
6.19847008,
10.33661341
],
[
5.88550371,
1.43887568,
11.64780038
],
[
3.51810096,
2.94151502,
2.67098251
],
[
7.13296267,
5.42333757,
14.7627876
],
[
0.44432661,
3.8319116,
17.33962842
],
[
7.2188175,
6.75769169,
1.9213825
]
] |
[
true,
true,
true
] |
Au8Ba8Mo8Ru8
|
AuBaMoRu
|
ABCD
|
[
"Au",
"Ba",
"Mo",
"Ru"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
44,
44,
44,
44,
44,
44,
44,
44,
42,
42,
42,
42,
42,
42,
42,
42,
79,
79,
79,
79,
79,
79,
79,
79,
56,
56,
56,
56,
56,
56,
56,
56
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_238"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4890974071301874360648665
|
4890974071301874360648665466947412031811372301993898214079974635218285323411012524223489497293276241964273666943971039341667058766370473562180661640796378
| 2025-04-16T17:29:43
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -123.459868
|
[
[
-0.54250698,
0.94876659,
-1.39043208
],
[
-0.25554401,
-0.31560533,
-0.97134344
],
[
-2.41957681,
1.71799909,
-0.42617417
],
[
-0.14691775,
0.3580166,
-0.56397098
],
[
-0.29588841,
1.12397423,
0.46457666
],
[
1.85067803,
-0.32064285,
1.59067371
],
[
0.17748228,
-0.87796652,
-1.25050584
],
[
1.41805382,
2.04378048,
-2.88538711
],
[
1.65789152,
4.327689,
2.56231316
],
[
-1.51996015,
-0.19652179,
-0.61747101
],
[
0.24487148,
-0.30665369,
-1.06849486
],
[
-0.8169767,
-0.50771766,
-0.32857454
],
[
0.0788578,
-0.75952415,
0.64266396
],
[
0.16648526,
-0.31113864,
1.46161489
],
[
-0.54652579,
0.21619678,
-2.01803492
],
[
-0.59713238,
0.33774384,
0.28835663
],
[
0.50183998,
-0.62880456,
0.85781627
],
[
0.57135836,
-1.3786436,
0.09707409
],
[
-1.03769817,
-3.63477967,
-0.89619584
],
[
0.60870413,
1.33318187,
0.55201751
],
[
-0.66153673,
0.4228773,
0.51903435
],
[
-2.96708635,
-2.79553096,
11.34318469
],
[
2.32807301,
-2.78870485,
-2.36146893
],
[
1.65327404,
1.72991529,
-8.73226503
],
[
0.12011044,
0.20947842,
0.13422872
],
[
-0.54241103,
-0.11965948,
0.57605806
],
[
-0.10010011,
0.46066691,
1.41084327
],
[
0.42624844,
-0.07625292,
-1.14525206
],
[
-1.42146007,
1.54536335,
1.98982691
],
[
0.12609181,
-0.65825435,
-1.18819795
],
[
0.37813086,
-0.70123892,
0.61260338
],
[
1.56317019,
-0.39800982,
0.7408825
]
] |
[] | null | null | null | null | null | null | 12.053482
| 2.354499
| null |
CO_8563257752991252433646976
|
8563257752991252433646976998894180738927019292457187891801705908093716469549920302096326986289654452601925611724139200912352831670448418746758544730614293
|
2856514800521063711666343246969888791471767190076158636543583156230405880575270706643265417112327689749427545216681249143331004760665085793360657515596447
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
7.9736976,
4.11191211,
4.20201285
],
[
2.80088961,
7.91956625,
3.64120275
],
[
5.62706742,
3.66863702,
7.3716075
],
[
6.9033184,
5.19389323,
1.85784887
],
[
4.14559992,
6.77006607,
1.097437
],
[
7.5696749,
2.85502272,
7.95754749
],
[
5.74627856,
6.9185849,
7.78086742
],
[
3.04101468,
3.34374999,
5.86352756
],
[
1.79210214,
3.31383598,
0.14837645
],
[
1.61115856,
4.79569684,
2.26389363
],
[
1.51903277,
1.65025353,
5.83243179
],
[
0.45362962,
0.93740064,
3.90248065
],
[
2.33397798,
5.16435339,
5.41772695
],
[
8.68027952,
6.18459257,
8.36591615
],
[
8.00274182,
6.36392178,
6.30830649
],
[
1.84891775,
3.08453306,
7.20423915
],
[
0.77233156,
1.99140374,
5.03575829
],
[
5.2011901,
6.70164634,
4.64371512
],
[
0.79308372,
1.2232616,
8.58812891
],
[
5.0598753,
0.69861018,
5.47760189
],
[
3.96679184,
0.7267847,
0.63602475
],
[
4.6958604,
3.74400884,
4.60257917
],
[
0.41253089,
7.00197379,
2.00853822
],
[
4.94623342,
3.99975594,
3.29152824
],
[
0.97848652,
2.09695772,
2.70909082
],
[
8.37795658,
6.40845577,
3.87100393
],
[
0.33428085,
3.72189462,
6.16625381
],
[
3.84623562,
3.95221534,
1.39061569
],
[
7.86209952,
8.11823927,
3.39397194
],
[
6.22754572,
1.97524906,
2.06868983
],
[
2.38327918,
7.59133258,
6.94398478
],
[
6.09283787,
8.57219062,
0.75709181
]
] |
[
true,
true,
true
] |
H2ClCoCuF4FeInK2Li2Mg3MnMoNNiOPd2PtRuSc2SiSnTi
|
ClCoCuF4FeH2InK2Li2Mg3MnMoNNiOPd2PtRuSc2SiSnTi
|
A4B3C2D2E2F2G2HIJKLMNOPQRSTUV
|
[
"Cl",
"Co",
"Cu",
"F",
"Fe",
"H",
"In",
"K",
"Li",
"Mg",
"Mn",
"Mo",
"N",
"Ni",
"O",
"Pd",
"Pt",
"Ru",
"Sc",
"Si",
"Sn",
"Ti"
] |
[
0.03125,
0.03125,
0.03125,
0.125,
0.03125,
0.0625,
0.03125,
0.0625,
0.0625,
0.09375,
0.03125,
0.03125,
0.03125,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.0625,
0.03125,
0.03125,
0.03125
] |
[
12,
12,
12,
27,
78,
46,
46,
21,
21,
9,
9,
9,
9,
28,
25,
1,
1,
50,
19,
19,
44,
8,
42,
3,
3,
7,
29,
17,
22,
14,
49,
26
] | 32
| 22
| 3
|
[
1,
1,
1
] |
[
"hme21_test_2400"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4903834569163245794828695
|
4903834569163245794828695182097522456859678539326868664515337995501313680764819543606267500263738788880338014692965220125704552005858780285355776903383488
| 2025-04-16T18:32:26
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -21.253511
|
[
[
-0.24290121,
0.81587027,
-1.09195745
],
[
0.94519932,
1.38625848,
-1.44067089
],
[
0.00139725,
0.10019357,
0.04750842
],
[
-0.36075875,
-0.94116073,
0.98586462
],
[
-1.00630971,
-0.90338777,
1.1669855
],
[
0.54638251,
-0.34182024,
0.28170245
],
[
-1.20061116,
-5.18830251,
3.56672304
],
[
1.31760176,
5.07234895,
-3.51615568
]
] |
[] | null | null | null | null | null | null | 6.409482
| 2.540862
| null |
CO_1304411060416114655832066
|
13044110604161146558320667813036691055742786770874095941652652312433543781335419041701129114793855902597654448830577954220061011531095409828003626703474796
|
4470922610193222493524787425124592496170300389431584494596131391026027987012520031821439552550709013037872326971559626138557296416391627270975993542263547
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
8.8
]
] |
[
[
4.89617911,
4.401826,
4.88781014
],
[
3.4750525,
8.0931268,
0.25913554
],
[
6.04146118,
0.31042528,
4.18546902
],
[
5.0576189,
2.87491855,
6.8378185
],
[
2.71723514,
6.4279292,
1.7492889
],
[
1.8153513,
3.14929534,
7.28681158
],
[
0.99744357,
8.59005682,
1.13113185
],
[
1.3996583,
1.35242219,
0.06253447
]
] |
[
true,
true,
true
] |
Cr2IrNa3NiS
|
Cr2IrNa3NiS
|
A3B2CDE
|
[
"Cr",
"Ir",
"Na",
"Ni",
"S"
] |
[
0.25,
0.125,
0.375,
0.125,
0.125
] |
[
11,
11,
11,
24,
24,
28,
77,
16
] | 8
| 5
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1546"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
PO_4901843160550713596656222
|
4901843160550713596656222011110983415248490449946463437432492346319762376448799745121281247310392289427464992743727939069364417408639286887076393652038623
| 2025-04-16T21:12:08
|
DS_cpgyq72fs7uk_0
| 1
|
VASP 5.4.4
|
DFT-PBE
| -131.588315
|
[
[
-0.1085676,
-0.07408746,
-0.688509
],
[
0.95299358,
0.15253022,
-0.06847442
],
[
-0.26584338,
0.1503662,
0.28368639
],
[
-0.76188891,
-0.71306684,
0.35289463
],
[
-0.30289014,
1.4780421,
-0.26798283
],
[
-1.24171167,
-1.02537938,
-0.07645175
],
[
-1.43965797,
-0.36600982,
-0.38503124
],
[
0.50574349,
-0.44602758,
-0.44684291
],
[
-0.53747526,
0.23663642,
-0.8634527
],
[
-0.70717409,
0.65945219,
-0.00975292
],
[
-1.2856896,
0.6352413,
-1.05811855
],
[
0.41890347,
1.59017395,
-0.48490739
],
[
-0.27794175,
-1.22979107,
0.08683977
],
[
0.22257718,
-0.08950544,
-0.94084584
],
[
0.57809615,
0.57713413,
-0.28037935
],
[
-0.43789497,
0.32642205,
0.54627354
],
[
1.32905438,
0.41217844,
0.19666197
],
[
0.21319943,
-0.13063722,
0.4163281
],
[
1.07337894,
-0.23209054,
0.19002621
],
[
0.15788761,
0.13480448,
0.1356186
],
[
-0.1824931,
-0.11180228,
-0.01262452
],
[
-0.36072201,
0.29287431,
-0.04723495
],
[
-0.02962347,
-0.03423551,
0.200771
],
[
-0.20045049,
-0.08866412,
0.01368015
],
[
0.83545613,
-1.60725415,
0.24322409
],
[
0.10421736,
1.73581037,
0.03839486
],
[
0.19023276,
2.63189858,
0.26916722
],
[
1.18486617,
-0.76142564,
1.3854084
],
[
0.48804862,
-0.18062076,
0.92381341
],
[
-0.65808007,
-0.6244581,
0.23865202
],
[
0.53582709,
-0.77142102,
0.25427808
],
[
0.00762212,
-2.52708779,
-0.14511006
]
] |
[] | null | null | null | null | null | null | 2.652457
| 1.128492
| null |
CO_1007308920814416796299955
|
1007308920814416796299955063722973087743633912151739266465682199720374472555357104715823927459256160812238412624981356066988933697656442674854309643217894
|
1859783232608452439432013676430713929510195980801651689574656551154456061290288554351039037103692345445668121174391458295480113363601292781378123812895549
|
[
[
8.8,
0,
0
],
[
0,
8.8,
0
],
[
0,
0,
17.6
]
] |
[
[
6.4336059,
2.72231476,
8.02999613
],
[
3.99067073,
2.08719386,
6.17400555
],
[
7.52673882,
7.75331542,
0.61214789
],
[
5.34935465,
2.66762258,
3.63021296
],
[
4.3346211,
5.98007221,
5.75100328
],
[
7.29252515,
1.31162768,
0.17229414
],
[
4.76398446,
8.47412843,
5.96772018
],
[
5.71114421,
4.69241881,
4.5762369
],
[
5.17254355,
5.18080112,
9.30317414
],
[
1.4149872,
2.92747092,
6.16972682
],
[
1.08660596,
7.36697438,
5.69865454
],
[
0.41151651,
2.36016836,
8.88117666
],
[
8.78106143,
0.6715412,
4.40535621
],
[
2.01336414,
6.84277475,
9.074406
],
[
3.2089735,
8.5532751,
1.64770302
],
[
1.66131134,
2.78046331,
3.46711939
],
[
7.15599403,
8.73679356,
6.18619707
],
[
4.78509962,
7.59320162,
8.81250797
],
[
0.85428684,
1.97365238,
17.20419166
],
[
2.26090392,
0.07242347,
3.74582155
],
[
7.41197758,
5.7021881,
6.61220947
],
[
7.99561479,
4.23012841,
16.25995008
],
[
4.69011884,
6.53501948,
1.81489528
],
[
8.70443746,
6.23916594,
3.20933694
],
[
6.60687755,
0.62450555,
2.83041651
],
[
8.51883261,
2.53408478,
4.32756051
],
[
6.90081911,
3.0056862,
1.65927678
],
[
4.22832793,
4.59829427,
7.57324163
],
[
2.28110678,
6.99546628,
7.06758642
],
[
4.5203913,
1.26962977,
1.02708989
],
[
2.58100867,
4.20153246,
4.86370491
],
[
0.95119438,
4.11606501,
8.0450795
]
] |
[
true,
true,
true
] |
Co8F8Na8Sc8
|
CoFNaSc
|
ABCD
|
[
"Co",
"F",
"Na",
"Sc"
] |
[
0.25,
0.25,
0.25,
0.25
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
9,
9,
9,
9,
9,
9,
9,
9,
11,
11,
11,
11,
11,
11,
11,
11,
21,
21,
21,
21,
21,
21,
21,
21
] | 32
| 4
| 3
|
[
1,
1,
1
] |
[
"hme21_test_1990"
] | null |
data/MD/4357/MD_1024398629573454165794357.json
| null | null | null |
{"input": {"encut": {"value": 520, "units": "eV"}}, "hash": "102439862957345416579435757980411251184715859364031590652706556386856859773466490977891980138017845683216054395454090990042136855050809363628328039055230", "id": "MD_1024398629573454165794357"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.