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_1015103799343582214166614
|
1015103799343582214166614866932338635590522781071533694411540646201563386128399534379862780268918810459900225907764298301129211820716973702780767423115035
| 2025-04-16T21:37:17
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -74.236763
|
[
[
1.0677663087844849,
-1.846374750137329,
-2.0055694580078125
],
[
-2.7708938121795654,
-0.19773341715335846,
2.350461483001709
],
[
-0.6123368144035339,
-0.1051463633775711,
0.7411881685256958
],
[
0.5064448118209839,
0.5436536073684692,
0.42945849895477295
],
[
-0.2841540277004242,
1.2081167697906494,
0.2852126359939575
],
[
-0.7589510679244995,
-0.0026464799884706736,
-0.633389413356781
],
[
1.036024570465088,
-1.3680896759033203,
-0.2724420726299286
],
[
-1.003226637840271,
0.18540771305561066,
0.4957650601863861
],
[
-3.4748103618621826,
-3.0471599102020264,
1.123464584350586
],
[
0.010392170399427414,
1.139338731765747,
-2.0467259883880615
],
[
-2.4199798107147217,
0.4820772111415863,
-1.765798568725586
],
[
1.755098819732666,
-2.4312894344329834,
2.560911178588867
],
[
-0.3617459535598755,
0.07819685339927673,
-0.11044976115226746
],
[
-0.14301477372646332,
0.1954178512096405,
-0.7318371534347534
],
[
-1.1403700113296509,
0.28151682019233704,
2.084728479385376
],
[
-2.9462153911590576,
-1.6771870851516724,
-1.0418727397918701
],
[
-1.1354824304580688,
-0.19355610013008118,
-2.083019733428955
],
[
0.5383225083351135,
-0.2282406985759735,
2.4871225357055664
],
[
2.9767613410949707,
1.6124564409255981,
0.8426336646080017
],
[
1.1897644996643066,
-1.8974300622940063,
-1.3313809633255005
],
[
0.9858949184417725,
2.3927040100097656,
-2.087172031402588
],
[
2.350600481033325,
-1.8009175062179565,
0.8257901668548584
],
[
-2.3474984169006348,
1.1395941972732544,
-1.3992961645126343
],
[
1.5754915475845337,
-0.8760586977005005,
2.623126745223999
],
[
1.078062891960144,
0.67625892162323,
-0.9585832357406616
],
[
-1.019806146621704,
-0.2626054286956787,
1.9733942747116089
],
[
-0.6045517325401306,
2.1597964763641357,
-0.6859710216522217
],
[
2.5966601371765137,
-2.577227830886841,
-1.3101890087127686
],
[
-0.32081297039985657,
1.4703458547592163,
-0.8995240330696106
],
[
-1.4587007761001587,
-0.17271560430526733,
0.7003781199455261
],
[
2.7595996856689453,
1.629425287246704,
2.5164682865142822
],
[
2.375823497772217,
3.490238904953003,
-2.6770691871643066
]
] |
[
[
232.3201904296875,
0.6229680180549622,
-0.27947700023651123
],
[
0.6229680180549622,
231.5850830078125,
2.034398078918457
],
[
-0.27947700023651123,
2.034398078918457,
226.0310516357422
]
] | true
| null | null | null | null | null | 4.9993
| 2.524587
| null |
CO_1283380979955610811250303
|
12833809799556108112503030472056319186025455503402761197166086375014450005438434343061226659803735786898127035167250096982291278616448861751685249378557627
|
342618151812338778998225076311878362810589295305147424444162519698431606199380593770981772927526103262850170889945774143602448097695974299841596547424455
|
[
[
7.502715110778809,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.9979350566864014,
4.373493194580078,
1.0286509990692139
],
[
3.2855889797210693,
1.7292900085449219,
3.80356502532959
],
[
4.957493782043457,
8.301721572875977,
5.070287227630615
],
[
3.0885679721832275,
7.062047958374023,
3.6652369499206543
],
[
1.2830239534378052,
2.9803569316864014,
5.100496768951416
],
[
1.1755249500274658,
3.029468059539795,
2.5129220485687256
],
[
1.098075032234192,
8.50971794128418,
2.4345340728759766
],
[
1.2867679595947266,
8.352204322814941,
5.203610897064209
],
[
3.0995290279388428,
9.797784805297852,
1.1670949459075928
],
[
3.0794739723205566,
9.651900291442871,
3.9353220462799072
],
[
3.1792380809783936,
7.036109924316406,
0.988897979259491
],
[
3.0437090396881104,
4.507159233093262,
3.598004102706909
],
[
1.1697180271148682,
0.3799299895763397,
2.60233211517334
],
[
1.2917200326919556,
0.32420799136161804,
5.275207042694092
],
[
1.2122809886932373,
5.784174919128418,
2.285576105117798
],
[
1.3574810028076172,
5.78550386428833,
5.097104072570801
],
[
6.855058193206787,
9.74361515045166,
3.9460740089416504
],
[
6.808600902557373,
9.722874641418457,
0.9714369773864746
],
[
6.673582077026367,
4.261692047119141,
3.691723108291626
],
[
6.889983177185059,
4.39815616607666,
1.0443520545959473
],
[
2.9596478939056396,
1.6301900148391724,
1.2255229949951172
],
[
4.923394203186035,
0.3316659927368164,
2.479219913482666
],
[
5.0732831954956055,
5.581302165985107,
5.1356658935546875
],
[
4.915779113769531,
5.692277908325195,
2.2095160484313965
],
[
6.69343376159668,
1.5788389444351196,
3.918412923812866
],
[
6.955286979675293,
1.6922589540481567,
0.9669790267944336
],
[
6.899947166442871,
6.965338230133057,
0.9948499798774719
],
[
6.694521903991699,
7.1473541259765625,
3.760909080505371
],
[
4.999081134796143,
2.9148900508880615,
2.353156089782715
],
[
4.9722819328308105,
2.994386911392212,
5.233439922332764
],
[
4.886345863342285,
8.338216781616211,
2.208544969558716
],
[
4.811611175537109,
0.1743279993534088,
5.393216133117676
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_1_1364_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1015451704353158086100280
|
1015451704353158086100280630297967627663567603285156522783677168524938579523310559514552383978546131552903778564894249273713676558522709895060411186935406
| 2025-04-16T16:08:09
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -16.478914
|
[
[
-0.0058542899787425995,
1.2024308443069458,
0.0015131699619814754
],
[
-0.001719019957818091,
1.2084407806396484,
-0.000920380000025034
],
[
0.0034996499307453632,
0.45261889696121216,
-0.003983969800174236
],
[
-0.0008493600180372596,
0.4563455581665039,
0.004918230231851339
],
[
0.00013970000145491213,
1.2099690437316895,
-0.002984310034662485
],
[
-0.0033723500091582537,
1.2092082500457764,
0.0028736800886690617
],
[
0.001216470031067729,
0.45655131340026855,
0.002633509924635291
],
[
0.005878710187971592,
0.4568128287792206,
-0.002410229993984103
],
[
0.0009470499935559928,
-0.45536887645721436,
0.0011895899660885334
],
[
0.006897080224007368,
-0.45329663157463074,
-0.003788260044530034
],
[
-0.0011829399736598134,
-1.207290530204773,
-0.0016934400191530585
],
[
-0.005692849867045879,
-1.2053090333938599,
0.00388971995562315
],
[
0.006093040108680725,
-0.45416247844696045,
-0.0033789200242608786
],
[
0.00015608000103384256,
-0.45868998765945435,
0.0003027800121344626
],
[
-0.005292479880154133,
-1.2055729627609253,
0.004044409841299057
],
[
-0.0008657000144012272,
-1.2123545408248901,
-0.00220881006680429
]
] |
[
[
146.6438751220703,
-0.0002410000015515834,
-0.0001429999974789098
],
[
-0.0002410000015515834,
318.1120300292969,
0.0004030000127386302
],
[
-0.0001429999974789098,
0.0004030000127386302,
146.6439208984375
]
] | true
| null | null | null | null | null | 1.212357
| 0.831546
| null |
CO_3172277270786909960461784
|
317227727078690996046178475747488085367909423115024214824378347052555056889683461866153415804266770591509458374037251564310282606594110612848084638231144
|
8438978946905042277866689216205086158247920153057426861143085639887335107074888088399695219267815282816585183346119847720500774789511583547019010589155419
|
[
[
6.618075847625732,
0,
0
],
[
0,
4.63265323638916,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
0.0005520000122487545,
0.685679018497467,
6.617554187774658
],
[
0.00019299999985378236,
0.684952974319458,
3.3094708919525146
],
[
6.617530822753906,
3.007909059524536,
0.0001140000022132881
],
[
0.000035000000934815034,
3.007200002670288,
3.308967113494873
],
[
3.309130907058716,
0.6848239898681641,
0.0005389999714680016
],
[
3.3094630241394043,
0.6848270297050476,
3.3084380626678467
],
[
3.3089680671691895,
3.0070741176605225,
0.00003400000059627928
],
[
3.3083770275115967,
3.0070669651031494,
3.3090779781341553
],
[
1.654160976409912,
1.956164002418518,
1.654276967048645
],
[
1.6540900468826294,
1.9559309482574463,
4.9639787673950195
],
[
1.6543270349502563,
4.278402805328369,
1.6546059846878052
],
[
1.655372977256775,
4.278172016143799,
4.9632887840271
],
[
4.9632110595703125,
1.9560250043869019,
1.6548930406570435
],
[
4.963281154632568,
1.9568569660186768,
4.96338415145874
],
[
4.964440822601318,
4.278261184692383,
1.6542099714279175
],
[
4.963399887084961,
4.279111862182617,
4.963697910308838
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_3_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053711456259130475887288
|
10537114562591304758872882340278445593798095483951745736203897690812570550075119456058569471283962850266987054836564604821540572151662727201751716482302863
| 2025-04-16T16:46:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -44.906013
|
[
[
0.21985915303230286,
-0.3035602271556854,
0.3243458867073059
],
[
-0.1847238540649414,
-0.1691066026687622,
0.5171278119087219
],
[
1.3006396293640137,
-1.082688331604004,
0.7733998894691467
],
[
0.12128300964832306,
-0.37591299414634705,
-0.3413828909397125
],
[
-1.337319254875183,
0.6280861496925354,
-0.08468787372112274
],
[
-0.24792279303073883,
-0.09777679294347763,
0.027049660682678223
],
[
-0.07088416069746017,
-0.0051640598103404045,
0.004293759819120169
],
[
0.3596406579017639,
0.1555354744195938,
-0.5637388229370117
],
[
0.7930877208709717,
0.06765460222959518,
-0.3755451738834381
],
[
-0.44114089012145996,
0.08309727162122726,
-0.4700617492198944
],
[
0.09820657223463058,
0.27149417996406555,
0.08311118930578232
],
[
-0.12391901016235352,
0.8135961890220642,
0.18705759942531586
],
[
-0.09898094832897186,
0.4356459677219391,
-0.2319117784500122
],
[
0.13021405041217804,
0.17508044838905334,
-0.08739641308784485
],
[
-0.9411859512329102,
0.2296646237373352,
0.363040030002594
],
[
0.42325136065483093,
-0.8257098197937012,
-0.12434624880552292
]
] |
[
[
-19.300764083862305,
-0.7159000039100647,
-0.06828700006008148
],
[
-0.7159000039100647,
-17.688724517822266,
-1.5084209442138672
],
[
-0.06828700006008148,
-1.5084209442138672,
-16.330978393554688
]
] | true
| null | null | null | null | null | 1.860652
| 0.708883
| null |
CO_4214471304185774002254328
|
4214471304185774002254328887039992227136413702260671816981064963905519853503705537252848515447857117014542062164501045738212786465863503432691970013711895
|
8121297694170314050765405082197891875173561801739832609986713273363276623110411493728395458034891634716578462748322105819509475414512694175104158410726992
|
[
[
2.9381139278411865,
-6.6156511306762695,
0
],
[
2.9381139278411865,
6.6156511306762695,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.5161839723587036,
-0.6319609880447388,
3.4108328819274902
],
[
1.5399370193481445,
-1.0093250274658203,
8.5493803024292
],
[
2.472851037979126,
2.2421441078186035,
3.917820930480957
],
[
2.8019590377807617,
2.068466901779175,
8.719205856323242
],
[
3.064807891845703,
-3.483151912689209,
3.4894111156463623
],
[
3.2509140968322754,
-3.387515068054199,
8.290241241455078
],
[
4.498900890350342,
-0.6659060120582581,
3.683187961578369
],
[
4.357853889465332,
-0.8320720195770264,
8.62393856048584
],
[
1.283566951751709,
0.7854840159416199,
1.1133290529251099
],
[
1.0827620029449463,
0.018396999686956406,
6.119491100311279
],
[
2.805643081665039,
3.1415939331054688,
1.4098570346832275
],
[
3.2681469917297363,
3.7903060913085938,
6.0555949211120605
],
[
3.1140189170837402,
-2.1000208854675293,
1.1608799695968628
],
[
3.2243080139160156,
-1.9295220375061035,
5.904928207397461
],
[
4.5318989753723145,
0.6633970141410828,
1.1419329643249512
],
[
4.196070194244385,
1.3296849727630615,
6.471310138702393
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_2_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053342757738790201055683
|
10533427577387902010556833237456628139353401875204294061146406762528841202683531556203076241498567302196903686317356298783811229475733571510281010805445733
| 2025-04-16T17:55:11
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -68.939484
|
[
[
-0.2586172819137573,
-0.21793104708194733,
0.7154819965362549
],
[
-0.4269665777683258,
0.15335698425769806,
0.07877153903245926
],
[
0.09027253091335297,
-0.2097703367471695,
-0.26790982484817505
],
[
-0.13644203543663025,
-0.1597825437784195,
-0.5539867281913757
],
[
-0.09170260280370712,
0.20808660984039307,
0.12065541744232178
],
[
-0.053023241460323334,
-0.45212680101394653,
0.12727214395999908
],
[
-0.2667902112007141,
-0.028560450300574303,
-0.11542482674121857
],
[
0.5094881057739258,
0.3708508312702179,
-0.3191101849079132
],
[
0.2339605838060379,
-0.14399366080760956,
0.23321734368801117
],
[
0.268153578042984,
1.059035301208496,
-0.20123033225536346
],
[
0.11929464340209961,
-0.03881502151489258,
0.002632860094308853
],
[
-0.5904588103294373,
-0.7075490951538086,
-0.05655637010931969
],
[
-0.1719173789024353,
0.10945665836334229,
0.12226962298154831
],
[
0.1801849752664566,
-0.0023628200870007277,
0.20755518972873688
],
[
-0.15037937462329865,
-0.048003390431404114,
0.19489017128944397
],
[
0.11373317241668701,
-0.09639430046081543,
-0.3828795850276947
],
[
-0.15449050068855286,
0.11839597672224045,
0.6425250768661499
],
[
-0.3462931513786316,
0.2920630872249603,
-0.16714081168174744
],
[
0.40580010414123535,
0.1987742781639099,
-0.29482102394104004
],
[
-0.3100624084472656,
0.615602970123291,
-0.17367030680179596
],
[
0.3176761567592621,
-0.27477890253067017,
-0.10863891243934631
],
[
0.3931567668914795,
-0.37925371527671814,
-0.13133437931537628
],
[
0.12893779575824738,
0.1575000137090683,
-0.07462821155786514
],
[
0.19644832611083984,
-0.5240299105644226,
0.40172079205513
]
] |
[
[
-34.33354568481445,
0.9264439940452576,
-0.09187900274991989
],
[
0.9264439940452576,
-21.78485679626465,
0.04035000130534172
],
[
-0.09187900274991989,
0.04035000130534172,
-27.959487915039062
]
] | true
| null | null | null | null | null | 1.110836
| 0.496878
| null |
CO_7412215501139279240331097
|
7412215501139279240331097257209536589192673052604829203456376674007930538084056433090014445979082352265098011573287120679545156056589373509705824240675348
|
11874750498219971980944789972641342902698120575693756966666560271079263876099598896749217557086381562730553443377854625582676896576955741865695114617561261
|
[
[
2.9777660369873047,
-6.704935073852539,
0
],
[
2.9777660369873047,
6.704935073852539,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.4527260065078735,
1.030737042427063,
4.648889064788818
],
[
1.5493359565734863,
0.827472984790802,
11.761870384216309
],
[
2.7893030643463135,
3.702202081680298,
4.867794036865234
],
[
2.9967188835144043,
3.578563928604126,
11.893656730651855
],
[
3.0584189891815186,
-1.8495490550994873,
4.612316131591797
],
[
3.1776130199432373,
-1.7013230323791504,
11.76954460144043
],
[
4.550656795501709,
1.0111730098724365,
4.726365089416504
],
[
4.435347080230713,
0.8139989972114563,
11.96554183959961
],
[
3.000545024871826,
-0.04496899992227554,
14.17155647277832
],
[
2.9113929271698,
-0.25202101469039917,
7.029252052307129
],
[
1.4541840553283691,
-2.754241943359375,
14.161093711853027
],
[
1.621000051498413,
-2.561228036880493,
6.984748840332031
],
[
1.5999829769134521,
2.526400089263916,
14.112601280212402
],
[
1.6604030132293701,
2.540858030319214,
7.175515174865723
],
[
0.046487998217344284,
-0.0635640025138855,
14.065411567687988
],
[
2.8514339923858643,
-6.280974864959717,
7.262932777404785
],
[
1.475376009941101,
-0.9776229858398438,
2.155458927154541
],
[
1.3016430139541626,
-1.100851058959961,
9.666338920593262
],
[
2.712033987045288,
1.7108659744262695,
2.408982038497925
],
[
3.153994083404541,
1.6507949829101562,
9.568690299987793
],
[
2.800575017929077,
-3.4915530681610107,
2.377830982208252
],
[
2.9519150257110596,
-3.2513179779052734,
9.38976764678955
],
[
4.520936012268066,
-1.0349400043487549,
2.338296890258789
],
[
4.46107816696167,
-0.7338449954986572,
9.315107345581055
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_2_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053694447952718220886971
|
1053694447952718220886971471010428686986872770620939991935978680008392790278250256328486919640632440561100488940664835022090840152513749742688750729567059
| 2025-04-16T18:27:12
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -72.406296
|
[
[
-0.43249815702438354,
-0.06055457144975662,
0.385009765625
],
[
-0.9220831394195557,
0.11645562201738358,
0.004264759831130505
],
[
0.3310493230819702,
-0.7042703032493591,
-0.7324593663215637
],
[
0.47743648290634155,
-0.41104447841644287,
-0.21874602138996124
],
[
-0.16125796735286713,
-0.034791409969329834,
0.012555129826068878
],
[
-0.08957864344120026,
-0.8119928240776062,
-0.29031702876091003
],
[
-0.1869550347328186,
-0.10802894085645676,
0.36919283866882324
],
[
1.1131407022476196,
-0.0012472099624574184,
0.23683896660804749
],
[
0.32517877221107483,
0.11089946329593658,
0.26705875992774963
],
[
0.39806169271469116,
0.37570545077323914,
0.15824957191944122
],
[
0.28290459513664246,
0.28389158844947815,
0.3694712221622467
],
[
-0.6185835599899292,
-0.3102109134197235,
0.35331419110298157
],
[
-0.4884369671344757,
0.03307206928730011,
0.3546925187110901
],
[
-0.9242775440216064,
0.4685108959674835,
0.7050436735153198
],
[
-0.1530405730009079,
0.220950186252594,
0.30432388186454773
],
[
0.2802732586860657,
-0.4111559987068176,
-0.8314289450645447
],
[
-0.3368033468723297,
0.2251252830028534,
0.7862576842308044
],
[
-0.07000356167554855,
0.6910873651504517,
-0.28251874446868896
],
[
0.0695444867014885,
0.3870528042316437,
-0.707942545413971
],
[
-0.2685336172580719,
0.5962121486663818,
-0.4743831157684326
],
[
0.8852070569992065,
-0.05832168832421303,
-0.3516537845134735
],
[
0.5045363903045654,
-0.4663337767124176,
-0.2902030944824219
],
[
-0.01564338058233261,
-0.13098187744617462,
-0.1268494427204132
]
] |
[
[
-4.1768798828125,
-0.9827510118484497,
-1.3235820531845093
],
[
-0.9827510118484497,
-5.795166969299316,
0.22961899638175964
],
[
-1.3235820531845093,
0.22961899638175964,
1.238448977470398
]
] | true
| null | null | null | null | null | 1.253347
| 0.719149
| null |
CO_9753265753753417086646521
|
975326575375341708664652186436541035916052396163725057318243202760247231720861573237875440169656225465224611884891849170504826713763855382398852411706775
|
12168185925995545519132967162694283258657406859138941398552145199249352789342054065519420993862525145867122911081734654959034996044794506313839719602391215
|
[
[
2.9777660369873047,
-5.157642841339111,
0
],
[
2.9777660369873047,
5.157642841339111,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.60236394405365,
0.9966819882392883,
11.808429718017578
],
[
3.1822240352630615,
3.4892590045928955,
4.783830165863037
],
[
2.9628570079803467,
3.7423319816589355,
11.92158317565918
],
[
3.027677059173584,
-1.4619059562683105,
4.819800853729248
],
[
3.002168893814087,
-1.64238703250885,
11.829347610473633
],
[
4.694400787353516,
1.0749330520629883,
4.808910846710205
],
[
4.479458808898926,
1.010769009590149,
11.826630592346191
],
[
2.824225902557373,
-0.11787699908018112,
0.05371199920773506
],
[
2.975874900817871,
0.06009399890899658,
7.034702777862549
],
[
4.444393157958984,
2.3362679481506348,
0.10864599794149399
],
[
4.491247177124023,
2.4960989952087402,
7.091945171356201
],
[
1.676048994064331,
2.7597110271453857,
0.07828500121831894
],
[
1.6167700290679932,
2.5737040042877197,
6.931798934936523
],
[
0.19180500507354736,
0.04614400118589401,
0.026249000802636147
],
[
0.11195699870586395,
0.01384699996560812,
7.0064311027526855
],
[
1.4465049505233765,
-0.689562976360321,
2.6277830600738525
],
[
1.5541030168533325,
-0.899541974067688,
9.265843391418457
],
[
3.045959949493408,
1.6740690469741821,
2.580251932144165
],
[
2.8593649864196777,
1.6744619607925415,
9.535032272338867
],
[
3.18811297416687,
-3.3998379707336426,
2.5656790733337402
],
[
2.7678160667419434,
-3.4489951133728027,
9.500082969665527
],
[
4.417157173156738,
-0.7095649838447571,
2.511120080947876
],
[
4.507252216339111,
-0.8939170241355896,
9.456442832946777
]
] |
[
true,
true,
true
] |
Au23
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 23
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_5_sc_vacancies_Vac_0_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053112128440583028203356
|
10531121284405830282033569191444256855194410650297957003371371548736516370800552916352779032120210741702191614594574343251418413999022274358730482470972059
| 2025-04-16T18:30:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -96.834892
|
[
[
0.16007134318351746,
0.3192572295665741,
-0.11592517793178558
],
[
1.6256014108657837,
-0.1531362533569336,
0.2858547866344452
],
[
0.13944685459136963,
0.04710131883621216,
0.24438701570034027
],
[
-0.19637668132781982,
0.10874275118112564,
-0.4615195095539093
],
[
1.9395455121994019,
-0.06227175146341324,
0.4161553978919983
],
[
0.4993895888328552,
0.07787817716598511,
-0.055442240089178085
],
[
-0.026640700176358223,
-0.05950675904750824,
-0.032382238656282425
],
[
0.12312541157007217,
-0.252470999956131,
-0.15350736677646637
],
[
-0.9640822410583496,
-0.11737643927335739,
-0.1996317356824875
],
[
-0.8574318289756775,
-0.12886595726013184,
0.08465839922428131
],
[
0.7427545785903931,
0.07834167033433914,
0.6447716355323792
],
[
-1.3638787269592285,
-0.1921972632408142,
-0.2165633738040924
],
[
-0.5800983309745789,
0.3797706067562103,
0.26194652915000916
],
[
-0.20276151597499847,
-0.16203710436820984,
0.1543843299150467
],
[
-0.28920307755470276,
0.07379034161567688,
-0.3273339867591858
],
[
0.8521904945373535,
-0.09928230196237564,
0.5943040251731873
],
[
1.051232933998108,
0.18748866021633148,
0.23610486090183258
],
[
0.6735078692436218,
0.08931054174900055,
-0.05993853136897087
],
[
0.3808029294013977,
0.532948911190033,
-0.22440943121910095
],
[
-1.1091150045394897,
0.4939838647842407,
-0.6764883399009705
],
[
0.686018705368042,
0.3567441701889038,
-0.08075118064880371
],
[
0.27092987298965454,
0.3115994930267334,
-0.26743844151496887
],
[
-0.5658978819847107,
0.33318984508514404,
-0.09148348867893219
],
[
1.1626768112182617,
0.1754130721092224,
-0.14188259840011597
],
[
-0.6007941365242004,
-0.857528030872345,
0.26087841391563416
],
[
-1.657961368560791,
-0.40067416429519653,
0.09645663946866989
],
[
-0.43810564279556274,
-0.06267798691987991,
0.16471169888973236
],
[
0.32183006405830383,
-0.035593658685684204,
-0.1562107354402542
],
[
-1.0667144060134888,
-0.11746805161237717,
0.16042949259281158
],
[
-0.7076460719108582,
-0.23446834087371826,
-0.6154630780220032
],
[
0.2873198390007019,
-0.2819600999355316,
0.6487703919410706
],
[
-0.2898849546909332,
-0.347880482673645,
-0.3775709569454193
]
] |
[
[
37.77802658081055,
-1.3491259813308716,
1.1938279867172241
],
[
-1.3491259813308716,
-23.67900276184082,
-1.257493019104004
],
[
1.1938279867172241,
-1.257493019104004,
-23.59349822998047
]
] | true
| null | null | null | null | null | 1.984666
| 0.827812
| null |
CO_5256304258713723777121130
|
525630425871372377712113041182791013438649900291837840919058148353388680935411947462706891914625827212784388668392048958408865367576212303532832564526696
|
11702248924373714242597492428389799250772547668016805970304007405134669083193756398704714697066857291981964480520318386376421915619695676439505492754779030
|
[
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
-1.6550309658050537,
0,
5.516769886016846
]
] |
[
[
2.862128973007202,
2.748953104019165,
1.5573190450668335
],
[
2.583069086074829,
2.397378921508789,
4.298511981964111
],
[
2.8740038871765137,
8.119450569152832,
1.7853009700775146
],
[
2.495850086212158,
7.912707805633545,
4.817036151885986
],
[
8.041264533996582,
2.400739908218384,
1.5705009698867798
],
[
8.00510311126709,
2.9731810092926025,
4.368393898010254
],
[
8.275288581848145,
8.04199504852295,
1.7821520566940308
],
[
7.814283847808838,
8.132122993469238,
4.649374008178711
],
[
2.8640730381011963,
0.18338100612163544,
0.36824101209640503
],
[
2.4400479793548584,
10.530896186828613,
3.168060064315796
],
[
2.8007049560546875,
5.447445869445801,
0.2993850111961365
],
[
2.6370151042938232,
5.5703020095825195,
3.2157480716705322
],
[
8.216772079467773,
10.563852310180664,
0.01450899988412857
],
[
7.725650787353516,
10.688496589660645,
2.841320037841797
],
[
8.243756294250488,
5.252974033355713,
0.4700869917869568
],
[
7.749569892883301,
5.627474784851074,
3.151968002319336
],
[
0.09890899807214737,
10.529982566833496,
0.17322300374507904
],
[
-0.3460479974746704,
10.627693176269531,
3.052243947982788
],
[
0.13325700163841248,
5.18207311630249,
0.5091789960861206
],
[
-0.019739000126719475,
5.315413951873779,
3.3775360584259033
],
[
5.456563949584961,
10.57645320892334,
0.3290899991989136
],
[
5.048418998718262,
0.19936400651931763,
3.186629056930542
],
[
5.597146034240723,
5.001704216003418,
0.13583099842071533
],
[
5.124887943267822,
5.529023170471191,
2.9136760234832764
],
[
0.17416900396347046,
2.655848979949951,
1.4619070291519165
],
[
0.08624500036239624,
2.8063929080963135,
4.383468151092529
],
[
0.25606200098991394,
7.82145881652832,
1.7766380310058594
],
[
-0.2354239970445633,
8.06468677520752,
4.641794204711914
],
[
5.540347099304199,
2.820702075958252,
1.8910009860992432
],
[
5.349198818206787,
2.7893409729003906,
4.671632766723633
],
[
5.560126781463623,
8.192880630493164,
1.7346190214157104
],
[
5.165265083312988,
8.222579002380371,
4.638405799865723
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_11_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4543767590225040908434496
|
4543767590225040908434496419651163259782868202540920684546423453910228623725829937944231042658822572027704351722982193729235262860182776605481435678649173
| 2025-04-16T20:26:41
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -93.212807
|
[
[
0.09744636714458466,
0.02874865010380745,
-0.42796623706817627
],
[
0.28440019488334656,
-0.04304661974310875,
0.20166687667369843
],
[
0.24356143176555634,
-0.3396911919116974,
0.015124020166695118
],
[
-0.2782449722290039,
-0.28899210691452026,
-0.3703181743621826
],
[
0.2702515423297882,
-0.01592125929892063,
-0.005766760092228651
],
[
0.13102959096431732,
-0.6999379396438599,
-0.1905694603919983
],
[
-0.3710819482803345,
-0.30661076307296753,
-0.03011482022702694
],
[
0.0761779323220253,
0.015836339443922043,
-0.1670336127281189
],
[
0.41438135504722595,
0.01867637038230896,
0.15958595275878906
],
[
0.01841472089290619,
0.6091079115867615,
0.2970605790615082
],
[
0.39477479457855225,
0.17821845412254333,
0.575580358505249
],
[
0.014643950387835503,
-0.12255702167749405,
-0.15221643447875977
],
[
-0.35347965359687805,
0.105101078748703,
0.036049239337444305
],
[
-0.04522515833377838,
0.3726471960544586,
0.11429055035114288
],
[
0.02648564986884594,
0.10223499685525894,
-0.5267159342765808
],
[
0.5112032890319824,
0.3597653806209564,
0.6010344624519348
],
[
-0.19672763347625732,
0.23208968341350555,
-1.0932633876800537
],
[
-0.0547286681830883,
0.3417971730232239,
0.4929822087287903
],
[
-0.20624840259552002,
0.08101487159729004,
0.10507184267044067
],
[
-0.49795207381248474,
0.17434175312519073,
-0.12476710975170135
],
[
0.15727077424526215,
-0.019199710339307785,
0.14920741319656372
],
[
0.0411834791302681,
-0.08715736865997314,
-0.08761945366859436
],
[
-0.26370924711227417,
0.11483313888311386,
-0.2692067623138428
],
[
0.0000486999997519888,
0.37603679299354553,
-0.053587231785058975
],
[
0.088438980281353,
-0.16204355657100677,
0.10109256953001022
],
[
-0.2783338725566864,
-0.15483121573925018,
-0.042231399565935135
],
[
0.17577214539051056,
-0.2579454183578491,
0.1948796957731247
],
[
-0.07535427808761597,
-0.20113536715507507,
0.17042267322540283
],
[
-0.571412980556488,
-0.4009411334991455,
0.10873933136463165
],
[
0.018425429239869118,
-0.0010891100391745567,
0.03661338984966278
],
[
0.004265159834176302,
0.09381622076034546,
0.4445651173591614
],
[
0.22571413218975067,
-0.10338620841503143,
-0.26186203956604004
]
] |
[
[
-22.019969940185547,
0.11929599940776825,
-0.006796000059694052
],
[
0.11929599940776825,
-10.339274406433105,
0.1200919970870018
],
[
-0.006796000059694052,
0.12009300291538239,
-13.678030967712402
]
] | true
| null | null | null | null | null | 1.134809
| 0.438086
| null |
CO_1082244563751257711846321
|
10822445637512577118463216624847092279527838273512643524606751047395813387918587552555778174754632005140469900610653945028806200209253436815044165005734344
|
11538205902618536999989468976633870426220030668813432644590052990553567693873221329488424425004325354816634714801490235124880793634013289123572263269501399
|
[
[
10.718164443969727,
0,
0
],
[
0,
13.933612823486328,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.6501688957214355,
2.7220029830932617,
1.3173580169677734
],
[
2.8586061000823975,
2.550595998764038,
4.016003131866455
],
[
2.6272220611572266,
8.318070411682129,
1.4560749530792236
],
[
2.684544086456299,
8.245649337768555,
4.241724967956543
],
[
7.903709888458252,
2.517364025115967,
1.2072999477386475
],
[
8.15212631225586,
2.900352954864502,
3.9921419620513916
],
[
8.129805564880371,
8.094350814819336,
1.4364639520645142
],
[
7.995991230010986,
8.167001724243164,
4.219244003295898
],
[
2.475687026977539,
13.86581802368164,
0.7946550250053406
],
[
2.567723035812378,
13.435399055480957,
3.532594919204712
],
[
2.630044937133789,
5.451827049255371,
0.752547025680542
],
[
2.836962938308716,
5.419501781463623,
3.57784104347229
],
[
8.115117073059082,
13.745931625366211,
0.6334959864616394
],
[
8.097041130065918,
13.90966510772705,
3.3898000717163086
],
[
7.980800151824951,
5.258131980895996,
0.8453930020332336
],
[
7.963613986968994,
5.506609916687012,
3.5085809230804443
],
[
10.709141731262207,
13.795660018920898,
5.297638893127441
],
[
0.005464999936521053,
13.640936851501465,
2.446484088897705
],
[
10.684956550598145,
5.316741943359375,
0.19565600156784058
],
[
0.18910300731658936,
5.251581192016602,
2.971421957015991
],
[
5.1579909324646,
13.849327087402344,
0.012393999844789505
],
[
5.2392578125,
0.1212180033326149,
2.7917261123657227
],
[
5.368842124938965,
5.308023929595947,
5.390419006347656
],
[
5.372704982757568,
5.449199199676514,
2.6043829917907715
],
[
10.601889610290527,
2.709743022918701,
1.7742869853973389
],
[
0.20218700170516968,
2.747870922088623,
4.548430919647217
],
[
0.005237000063061714,
8.066676139831543,
2.1954500675201416
],
[
10.716416358947754,
8.097009658813477,
4.940864086151123
],
[
5.400804042816162,
2.8207390308380127,
2.1948659420013428
],
[
5.496889114379883,
2.591187000274658,
4.947053909301758
],
[
5.369998931884766,
8.165692329406738,
2.106158971786499
],
[
5.300574779510498,
8.113380432128906,
4.929865837097168
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_2_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4548470279482073438845989
|
4548470279482073438845989722761700158378685001009914682925995258704005802202930771959321780174302604476852720572569203108491147419279285288866382191273806
| 2025-04-16T15:44:44
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -97.446594
|
[
[
0.17930607497692108,
0.0420294813811779,
-0.9091854691505432
],
[
-0.12657107412815094,
-0.007023840211331844,
1.720873236656189
],
[
0.05373835936188698,
-0.03376204892992973,
-0.763862669467926
],
[
-0.11195951700210571,
0.10786405950784683,
1.4010528326034546
],
[
0.08643647283315659,
-0.027584029361605644,
-0.8039742708206177
],
[
0.08419668674468994,
0.05431023985147476,
1.5461273193359375
],
[
0.17772197723388672,
0.027298269793391228,
-0.8822404742240906
],
[
-0.21499983966350555,
-0.15665480494499207,
1.66151762008667
],
[
0.16637291014194489,
0.05575745925307274,
-1.6798244714736938
],
[
-0.18357877433300018,
-0.011017030104994774,
0.9420171976089478
],
[
0.05786487087607384,
-0.17790749669075012,
-1.5018084049224854
],
[
-0.07747981697320938,
0.03868623077869415,
0.8218317627906799
],
[
0.2275913655757904,
-0.01463370956480503,
-1.5082366466522217
],
[
-0.045718949288129807,
0.03127846121788025,
0.7861309051513672
],
[
0.243872731924057,
0.08086142688989639,
-1.7856967449188232
],
[
-0.15922565758228302,
-0.015309570357203484,
0.9327077269554138
],
[
0.12681987881660461,
-0.14581754803657532,
-1.724907398223877
],
[
-0.164652019739151,
-0.09347827732563019,
0.9412479996681213
],
[
0.04924272000789642,
-0.1251331865787506,
-1.4940791130065918
],
[
-0.046787068247795105,
0.029381489381194115,
0.847212016582489
],
[
-0.07552707195281982,
-0.02101553976535797,
-1.524387001991272
],
[
-0.11549235135316849,
0.0356861911714077,
0.8692980408668518
],
[
0.22353233397006989,
0.036866530776023865,
-1.7194839715957642
],
[
-0.09482763707637787,
-0.05719717964529991,
0.854840874671936
],
[
0.08413579314947128,
-0.08208934217691422,
-0.8505117297172546
],
[
-0.0438787005841732,
0.2095525711774826,
1.511751413345337
],
[
0.11932369321584702,
0.08803921192884445,
-0.8377900719642639
],
[
-0.24928796291351318,
0.13693000376224518,
1.6645355224609375
],
[
0.0820680782198906,
0.02677907980978489,
-0.7718631029129028
],
[
-0.2653840482234955,
-0.1057395190000534,
1.628732681274414
],
[
0.03321890905499458,
0.004299260210245848,
-0.824228823184967
],
[
-0.019981389865279198,
0.068763367831707,
1.4520583152770996
]
] |
[
[
32.937599182128906,
0.027814000844955444,
-9.977391242980957
],
[
0.027814000844955444,
28.374406814575195,
0.3267480134963989
],
[
-9.977391242980957,
0.3267480134963989,
40.16925811767578
]
] | true
| null | null | null | null | null | 1.804086
| 1.234453
| null |
CO_8579903906674279281049662
|
857990390667427928104966206323919546423672952106334141736416159177649078293954286652631464919331890145459162203007249973106661851477838540705700803934920
|
8377000273380771317102158179262891637155281013925567703389534351161184357132573462895285730824689590325761638146527396344951197273678823569185048196685332
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
-2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
8.19898509979248,
8.337986946105957,
0.31414300203323364
],
[
0.03674200177192688,
8.33615779876709,
3.978408098220825
],
[
8.201334953308105,
4.180353164672852,
0.30487701296806335
],
[
0.03832799941301346,
4.163997173309326,
4.013708114624023
],
[
4.0394392013549805,
8.341899871826172,
0.3065069913864136
],
[
4.1930742263793945,
0.003244000021368265,
3.97832989692688
],
[
4.02546501159668,
4.17370080947876,
0.3184790015220642
],
[
4.207393169403076,
4.176314830780029,
3.9909050464630127
],
[
-0.038582999259233475,
2.0902249813079834,
2.2724690437316895
],
[
0.14587800204753876,
2.07047700881958,
5.937119007110596
],
[
-0.02772499993443489,
6.262022972106934,
2.2682158946990967
],
[
0.14483299851417542,
6.255681037902832,
5.950220108032227
],
[
4.124866008758545,
2.0915191173553467,
2.2561941146850586
],
[
4.305247783660889,
2.0790889263153076,
5.947594165802002
],
[
4.134737014770508,
6.253948211669922,
2.2781589031219482
],
[
4.3094072341918945,
6.267726898193359,
5.935976028442383
],
[
2.0518059730529785,
0.010351000353693962,
2.262809991836548
],
[
2.232245922088623,
0.0073009999468922615,
5.933221817016602
],
[
2.0468969345092773,
4.1750311851501465,
2.2675940990448
],
[
2.2192330360412598,
4.1554059982299805,
5.949880123138428
],
[
6.235167026519775,
0.00406700000166893,
2.2686901092529297
],
[
6.398384094238281,
8.339964866638184,
5.937178134918213
],
[
6.222630023956299,
4.170515060424805,
2.281048059463501
],
[
6.3879852294921875,
4.181110858917236,
5.94844388961792
],
[
1.9378880262374878,
2.1089589595794678,
0.30505499243736267
],
[
2.1151580810546875,
2.070620059967041,
3.9915730953216553
],
[
1.9483669996261597,
6.245281219482422,
0.31130701303482056
],
[
2.126559019088745,
6.242095947265625,
3.9887940883636475
],
[
6.120471954345703,
2.086729049682617,
0.30577099323272705
],
[
6.293865203857422,
2.094464063644409,
3.9918949604034424
],
[
6.130156993865967,
6.250007152557373,
0.3167420029640198
],
[
6.289830207824707,
6.2549729347229,
3.9996070861816406
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_11_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4548037990231811574027215
|
4548037990231811574027215434616884076688525303978151296682334242997563867388194088853321510878948122111978355445983231896864759174170084161798109781477189
| 2025-04-16T18:45:49
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| 114.160942
|
[
[
-4.048559188842773,
4.842767238616943,
0.14181756973266602
],
[
4.844819068908691,
-4.749924659729004,
0.06292050331830978
],
[
-2.6638503074645996,
3.305691719055176,
-0.1629362553358078
],
[
2.634335994720459,
-3.4913551807403564,
0.1882326751947403
],
[
-3.4311153888702393,
-6.1669697761535645,
-0.15509353578090668
],
[
2.6507985591888428,
5.932062149047852,
0.1444329023361206
],
[
4.753462791442871,
1.61741042137146,
-0.0030589199159294367
],
[
-4.672407627105713,
-1.2029452323913574,
0.24883228540420532
],
[
-0.6461818814277649,
7.055861949920654,
-0.01684959977865219
],
[
0.6556167602539062,
-7.079014778137207,
0.10423973202705383
],
[
-4.851085186004639,
-1.402283787727356,
-0.4641510248184204
],
[
5.609771728515625,
1.5306733846664429,
-0.03450226038694382
],
[
-0.39355847239494324,
-1.6188461780548096,
-0.23628215491771698
],
[
0.5061352849006653,
1.4103950262069702,
0.09569063782691956
],
[
1.8581782579421997,
-6.880725383758545,
0.13454584777355194
],
[
-3.0795037746429443,
6.650991916656494,
0.045150481164455414
],
[
0.5110467076301575,
6.772132396697998,
-0.48262596130371094
],
[
-0.8230467438697815,
-7.093893051147461,
-0.8618373870849609
],
[
-8.079023361206055,
3.9699058532714844,
-0.32013651728630066
],
[
8.614856719970703,
-3.8876755237579346,
-0.6334307193756104
],
[
-2.2588698863983154,
-5.653855323791504,
-0.5878867506980896
],
[
2.0349786281585693,
6.641919136047363,
-1.0587940216064453
],
[
1.98330819606781,
-6.940661907196045,
-0.5409454703330994
],
[
-1.7358758449554443,
5.7634382247924805,
-1.346226692199707
],
[
-9.289177894592285,
1.7212271690368652,
0.5958060026168823
],
[
9.11333179473877,
-0.825892984867096,
0.09408266097307205
],
[
1.5740162134170532,
-0.07781258970499039,
0.8103501200675964
],
[
-1.3067827224731445,
-0.446258544921875,
0.5194957256317139
],
[
1.8995702266693115,
-0.9766575694084167,
0.9557438492774963
],
[
-2.0432820320129395,
0.32746487855911255,
0.7510430216789246
],
[
-0.9115843772888184,
-2.132463216781616,
1.138882040977478
],
[
0.9897154569625854,
3.085609197616577,
0.8733224868774414
]
] |
[
[
161.4033660888672,
-2.0643129348754883,
-2.1161348819732666
],
[
-2.0643129348754883,
207.75393676757812,
0.34380701184272766
],
[
-2.1161348819732666,
0.34380799531936646,
1717.8199462890625
]
] | true
| null | null | null | null | null | 9.472645
| 5.601152
| null |
CO_1031543855059373354300863
|
10315438550593733543008634790268675847600461529015443782811641778226600521879644489585097240157223886328371868841242519174204135825512165995046426861413563
|
2695616581828411321089417367244914018058058862385011411050854224336530123777901464245223651472454248763110556408181664338689128834268654205084476693041359
|
[
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
3.861738920211792
]
] |
[
[
2.607125997543335,
2.7627100944519043,
1.806198000907898
],
[
2.7590129375457764,
2.5968029499053955,
3.732853889465332
],
[
2.6327099800109863,
8.090509414672852,
1.8031179904937744
],
[
2.725498914718628,
7.985156059265137,
3.734827995300293
],
[
7.98557710647583,
2.5734450817108154,
1.8026920557022095
],
[
8.085119247436523,
2.7839109897613525,
3.7344069480895996
],
[
8.120725631713867,
8.070479393005371,
1.8044209480285645
],
[
7.957824230194092,
8.00991153717041,
3.735203981399536
],
[
2.6672170162200928,
0.12985000014305115,
1.0940279960632324
],
[
2.6919360160827637,
10.588688850402832,
3.0234389305114746
],
[
2.5957419872283936,
5.327870845794678,
1.089316964149475
],
[
2.7693591117858887,
5.391171932220459,
3.0226430892944336
],
[
8.032150268554688,
10.693181991577148,
1.0917259454727173
],
[
8.0459623336792,
0.023654000833630562,
3.0234649181365967
],
[
8.090461730957031,
5.228610992431641,
1.095607042312622
],
[
7.976293087005615,
5.487349033355713,
3.0222060680389404
],
[
0.016472000628709793,
0.16797499358654022,
0.34631699323654175
],
[
10.699206352233887,
10.547311782836914,
2.2786450386047363
],
[
10.49347972869873,
5.489428997039795,
0.34693899750709534
],
[
0.23000399768352509,
5.229630947113037,
2.2817959785461426
],
[
5.3076581954956055,
10.510268211364746,
0.3461889922618866
],
[
5.408839225769043,
0.21679000556468964,
2.279000997543335
],
[
5.41257905960083,
5.0943169593811035,
0.34629300236701965
],
[
5.307580947875977,
5.613361835479736,
2.2773640155792236
],
[
10.489686012268066,
2.762423038482666,
2.5449459552764893
],
[
0.22677700221538544,
2.603071928024292,
0.6155909895896912
],
[
0.02575800009071827,
8.069278717041016,
2.549957036972046
],
[
10.694181442260742,
8.00408935546875,
0.6186649799346924
],
[
5.395211219787598,
2.6031460762023926,
2.549906015396118
],
[
5.321800231933594,
2.747148036956787,
0.6201130151748657
],
[
5.340106964111328,
7.910208225250244,
2.549549102783203
],
[
5.378571033477783,
8.178873062133789,
0.6203979849815369
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_5_14",
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_5_20",
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_5_35"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4544456024382825901198342
|
4544456024382825901198342106241650820764499459092038882064533720048068272006711489772154070648832522677611751060488516972699206312962905040724472468916539
| 2025-04-16T22:04:30
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.909683
|
[
[
-0.14782650768756866,
-0.18597187101840973,
0.5860515236854553
],
[
-0.21237850189208984,
0.6262842416763306,
-0.6031812429428101
],
[
0.5000990629196167,
-0.24681471288204193,
0.07975251227617264
],
[
0.397518515586853,
-0.38068440556526184,
0.00040513998828828335
],
[
-0.060518451035022736,
0.09107893705368042,
0.09643439948558807
],
[
-0.3690800070762634,
-0.4950747787952423,
0.014733079820871353
],
[
-0.09584690630435944,
-0.10723230242729187,
0.20167909562587738
],
[
0.431102991104126,
0.64498370885849,
0.17602397501468658
],
[
0.4002017378807068,
0.039043720811605453,
-0.418241947889328
],
[
0.3366954028606415,
0.4491986930370331,
0.14368213713169098
],
[
-0.05127523094415665,
-0.051869090646505356,
-0.3859021067619324
],
[
-0.6537761092185974,
-0.6376795768737793,
0.458109974861145
],
[
-0.11202798783779144,
0.0358503982424736,
-0.16775967180728912
],
[
-0.21873460710048676,
-0.11210089176893234,
-0.23138649761676788
],
[
-0.1442904770374298,
0.3309299647808075,
0.04963836073875427
]
] |
[
[
-4.2425217628479,
0.8973240256309509,
-0.8963410258293152
],
[
0.8973240256309509,
-4.485861778259277,
-0.21354299783706665
],
[
-0.8963410258293152,
-0.21354299783706665,
-3.9859800338745117
]
] | true
| null | null | null | null | null | 1.021726
| 0.528594
| null |
CO_4880157594299970303678990
|
4880157594299970303678990561134095358014964421543402067123712870412303236554697898283321772630571814923465165972772756148715597950013364343029363226326886
|
12300458720370058340651563912031848441372022892402515218092052048538010713893313680515140264515714612723669463892259683300006311977896870426681140082436082
|
[
[
6.618076801300049,
0,
0
],
[
0,
6.618076801300049,
0
],
[
0,
0,
6.618076801300049
]
] |
[
[
0.07863599807024002,
6.594380855560303,
3.2207190990448
],
[
0.08716700226068497,
3.2148609161376953,
6.598931789398193
],
[
6.449007034301758,
3.4816689491271973,
3.4773049354553223
],
[
3.270857095718384,
0.20901699364185333,
0.16773200035095215
],
[
3.3206839561462402,
6.570828914642334,
3.2399210929870605
],
[
3.4820470809936523,
3.4534170627593994,
6.550937175750732
],
[
3.422755002975464,
3.4408979415893555,
3.382683038711548
],
[
1.5249040126800537,
1.6209739446640015,
1.6904549598693848
],
[
1.558271050453186,
1.557837963104248,
5.028079032897949
],
[
1.6048640012741089,
4.769111156463623,
1.633152961730957
],
[
1.6298320293426514,
5.1617021560668945,
5.230075836181641
],
[
5.141097068786621,
1.8124669790267944,
1.6198170185089111
],
[
5.038328170776367,
1.5280580520629883,
5.01877498626709
],
[
5.12970495223999,
5.122375965118408,
1.5431430339813232
],
[
5.137360095977783,
5.226144790649414,
5.177011966705322
]
] |
[
true,
true,
true
] |
Au15
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_vacancies_Vac_0_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4549558023128751323035895
|
45495580231287513230358956955339032680697398150287677107494981032495545044225022529872750071617528894191857011267612707799051707018185931677205497423728
| 2025-04-16T18:16:41
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -97.442879
|
[
[
-0.02456400915980339,
0.01614551991224289,
-0.8536743521690369
],
[
0.17664304375648499,
-0.03939253091812134,
1.7630387544631958
],
[
-0.08939921110868454,
-0.04192211106419563,
-0.8100631237030029
],
[
0.07439064234495163,
0.15908898413181305,
1.3333487510681152
],
[
-0.11367058008909225,
0.0007830900140106678,
-0.7844595313072205
],
[
0.37454554438591003,
0.09375093877315521,
1.6464396715164185
],
[
-0.03621327877044678,
0.03473912179470062,
-0.8262595534324646
],
[
0.0688113272190094,
-0.2160300761461258,
1.6497002840042114
],
[
-0.1035333126783371,
0.09153884649276733,
-1.7501517534255981
],
[
0.05039653927087784,
-0.01224759966135025,
0.8817254304885864
],
[
-0.14297069609165192,
-0.2173561304807663,
-1.5441597700119019
],
[
0.13831038773059845,
0.03163214027881622,
0.834782600402832
],
[
0.0041881101205945015,
-0.025656120851635933,
-1.3716422319412231
],
[
0.1510985940694809,
0.039640430361032486,
0.845898449420929
],
[
-0.04917939007282257,
0.09492594748735428,
-1.728545904159546
],
[
0.07661932706832886,
-0.015629010275006294,
0.8985145688056946
],
[
-0.2751253843307495,
-0.13320650160312653,
-1.783048152923584
],
[
0.061118219047784805,
-0.08560539782047272,
0.8982201218605042
],
[
-0.24420887231826782,
-0.1462308019399643,
-1.536928653717041
],
[
0.15720438957214355,
0.039271868765354156,
0.9051581025123596
],
[
-0.3126533031463623,
-0.010770609602332115,
-1.5738664865493774
],
[
0.0833413377404213,
0.037879131734371185,
0.8116616606712341
],
[
0.0320410393178463,
0.03515440970659256,
-1.6660643815994263
],
[
0.09181340038776398,
-0.07481294125318527,
0.850871205329895
],
[
-0.1474733203649521,
-0.059069570153951645,
-0.9012116193771362
],
[
0.2242094874382019,
0.21221336722373962,
1.5128778219223022
],
[
-0.12162352353334427,
0.08737152069807053,
-0.8388573527336121
],
[
0.0022754499223083258,
0.12487360835075378,
1.655044436454773
],
[
-0.07980939745903015,
0.02047782950103283,
-0.7591610550880432
],
[
-0.08312472701072693,
-0.09764286130666733,
1.5911149978637695
],
[
-0.12151753902435303,
-0.014413629658520222,
-0.8187100291252136
],
[
0.17769615352153778,
0.07051996886730194,
1.4684085845947266
]
] |
[
[
32.91503143310547,
-0.0631989985704422,
9.675308227539062
],
[
-0.0631989985704422,
28.515155792236328,
0.33012399077415466
],
[
9.675308227539062,
0.33012399077415466,
40.2678108215332
]
] | true
| null | null | null | null | null | 1.80906
| 1.233262
| null |
CO_1171179851642398095180587
|
11711798516423980951805875961391235166308274515802144501037188713669234113851104329233624370092119349172266208026818292180756527610451901429294443734295107
|
5578008207454095161181254874893441465967224574055610437636152676203663084399438864702818302717852600429927088768314280141314291113288940986416227319949072
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
0.12709100544452667,
0.0016280000563710928,
0.31699100136756897
],
[
8.311012268066406,
8.34154224395752,
3.9770970344543457
],
[
0.12035699933767319,
4.188510894775391,
0.3192859888076782
],
[
8.31087589263916,
4.161009788513184,
4.014542102813721
],
[
4.316800117492676,
8.335933685302734,
0.30137598514556885
],
[
4.12647819519043,
8.339261054992676,
3.9775550365448
],
[
4.3031511306762695,
4.1653242111206055,
0.30632299184799194
],
[
4.138381004333496,
4.18078088760376,
3.9920079708099365
],
[
8.37031364440918,
2.0892679691314697,
2.2781729698181152
],
[
8.209662437438965,
2.071837902069092,
5.941717147827148
],
[
8.378743171691895,
6.268695831298828,
2.2733259201049805
],
[
8.211824417114258,
6.258045196533203,
5.946628093719482
],
[
4.197504043579102,
2.090632915496826,
2.2492640018463135
],
[
4.03685188293457,
2.0742290019989014,
5.938663959503174
],
[
4.207728862762451,
6.249574184417725,
2.2726340293884277
],
[
4.035429954528809,
6.268355846405029,
5.9429731369018555
],
[
2.1327459812164307,
0.006907999981194735,
2.2642440795898438
],
[
1.9580509662628174,
0.0037819999270141125,
5.936275959014893
],
[
2.122178077697754,
4.175716876983643,
2.269105911254883
],
[
1.9526430368423462,
4.151922225952148,
5.940904140472412
],
[
6.300041198730469,
0.0032790000550448895,
2.265842914581299
],
[
6.120932102203369,
8.34115219116211,
5.940278053283691
],
[
6.279876232147217,
4.173978805541992,
2.281960964202881
],
[
6.115212917327881,
4.186233043670654,
5.949010848999023
],
[
2.2090210914611816,
2.1045339107513428,
0.3177880048751831
],
[
2.0459389686584473,
2.0671770572662354,
3.992708921432495
],
[
2.2280759811401367,
6.240674018859863,
0.31179699301719666
],
[
2.0612881183624268,
6.243374824523926,
3.9852700233459473
],
[
6.3940229415893555,
2.090341091156006,
0.30052000284194946
],
[
6.2277140617370605,
2.093827962875366,
3.9888150691986084
],
[
6.394739151000977,
6.255935192108154,
0.31392401456832886
],
[
6.22168493270874,
6.257749080657959,
4.003910064697266
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_10_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4542801679608078271987863
|
4542801679608078271987863457699345112081373971984330490652447768632949740569833225287270191954041974718679755236854886400198961348916935845009976200579996
| 2025-04-16T15:42:56
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -74.954918
|
[
[
1.5633302927017212,
0.33309006690979004,
0.3280337452888489
],
[
-1.329491138458252,
-1.7617204189300537,
-0.08873544633388519
],
[
-1.0628265142440796,
-1.7833967208862305,
-0.14397691190242767
],
[
-2.4322800636291504,
0.44663742184638977,
-0.6883028745651245
],
[
-0.13109461963176727,
0.25950130820274353,
-0.05519255995750427
],
[
2.9762215614318848,
0.8437975645065308,
-0.6558777093887329
],
[
0.49342799186706543,
-1.6977558135986328,
-1.7981438636779785
],
[
0.05276932939887047,
-0.5511417388916016,
-3.16967511177063
],
[
1.3841686248779297,
0.43913954496383667,
-0.17601166665554047
],
[
-0.6918683052062988,
1.422418236732483,
-0.8450081944465637
],
[
3.0447134971618652,
0.7831456065177917,
0.8072598576545715
],
[
1.2996680736541748,
2.2117130756378174,
0.6655452847480774
],
[
-0.3289569616317749,
-1.3836517333984375,
0.60780930519104
],
[
-1.5480918884277344,
0.5691863298416138,
1.5069167613983154
],
[
-1.160329818725586,
0.7556266188621521,
0.023859670385718346
],
[
-0.34431925415992737,
2.9582300186157227,
1.5752854347229004
],
[
0.21195082366466522,
-0.2388658970594406,
0.2654096484184265
],
[
-0.3891501724720001,
0.5059741139411926,
0.2383469045162201
],
[
1.3324073553085327,
-0.8367578983306885,
-2.5386359691619873
],
[
-1.3862895965576172,
1.7222989797592163,
-1.4063719511032104
],
[
-1.347407579421997,
0.7119372487068176,
0.44295191764831543
],
[
2.1787478923797607,
-2.2642457485198975,
2.4483704566955566
],
[
-0.4131854176521301,
2.351962089538574,
2.064415454864502
],
[
-0.273084431886673,
-2.029806137084961,
0.16175100207328796
],
[
-1.2829912900924683,
-2.236311912536621,
-0.14292588829994202
],
[
2.725040912628174,
-1.3959842920303345,
-0.014495249837636948
],
[
2.5492870807647705,
0.9537679553031921,
0.8922569155693054
],
[
-1.8599036931991577,
0.4947269856929779,
1.592147946357727
],
[
-1.9579741954803467,
1.2826253175735474,
-2.5177841186523438
],
[
0.8534549474716187,
-1.1392238140106201,
0.9594653844833374
],
[
-1.3037359714508057,
-1.0445220470428467,
-0.6238294839859009
],
[
-1.4221282005310059,
-0.6825117468833923,
0.28513550758361816
]
] |
[
[
232.17037963867188,
-1.9745349884033203,
1.4765510559082031
],
[
-1.9745349884033203,
233.98587036132812,
1.9201970100402832
],
[
1.4765510559082031,
1.9201970100402832,
215.68917846679688
]
] | true
| null | null | null | null | null | 3.9835
| 2.26266
| null |
CO_1016079025421318440076103
|
10160790254213184400761032600576069647327147946199321742399041571095889333624003075721996900545976470084783759870850415932200831343356265675538454579769180
|
7635909714680176899982592031751362443012307432995373633715215709184443161149358757152040206347648154451496784534217007610108414965132381353787822476036603
|
[
[
10.718164443969727,
0,
0
],
[
0,
7.502715110778809,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.5406839847564697,
4.795200824737549,
1.6565320491790771
],
[
1.376600980758667,
2.8237199783325195,
0.44287899136543274
],
[
2.817047119140625,
1.0664730072021484,
1.7638989686965942
],
[
2.898484945297241,
0.9763950109481812,
4.543607234954834
],
[
7.941429138183594,
4.696412086486816,
1.7090460062026978
],
[
6.608925819396973,
2.823173999786377,
3.0991899967193604
],
[
6.72099494934082,
6.690321922302246,
0.3935840129852295
],
[
8.140007972717285,
0.9991919994354248,
4.599695205688477
],
[
1.2747119665145874,
6.611399173736572,
0.3070929944515228
],
[
3.981801986694336,
6.508060932159424,
3.1453208923339844
],
[
5.2366437911987305,
4.737215995788574,
4.446728229522705
],
[
2.5547590255737305,
4.668515205383301,
4.440945148468018
],
[
9.38931655883789,
6.5503058433532715,
0.2011689990758896
],
[
8.125333786010742,
0.923520028591156,
1.7261430025100708
],
[
8.004740715026855,
4.654537200927734,
4.404697895050049
],
[
9.336406707763672,
6.448313236236572,
3.050342082977295
],
[
0.08702100068330765,
1.0328359603881836,
4.411032199859619
],
[
1.3503810167312622,
6.6653218269348145,
3.092639923095703
],
[
10.642919540405273,
4.735987186431885,
1.941383957862854
],
[
0.02930000051856041,
4.531117916107178,
4.677065849304199
],
[
4.060460090637207,
6.589093208312988,
0.345784991979599
],
[
6.6388630867004395,
6.679986000061035,
3.0719010829925537
],
[
6.622929096221924,
2.743752956390381,
0.2703390121459961
],
[
5.370720863342285,
4.851240158081055,
1.661957025527954
],
[
1.4659639596939087,
2.875641107559204,
3.1029250621795654
],
[
9.187259674072266,
2.946737051010132,
0.3781929910182953
],
[
10.623926162719727,
0.8759949803352356,
1.5888160467147827
],
[
9.500994682312012,
2.7492880821228027,
3.008074998855591
],
[
5.4262800216674805,
0.9416970014572144,
1.8665590286254883
],
[
3.9931681156158447,
2.9758780002593994,
0.31801900267601013
],
[
4.0900959968566895,
2.9770119190216064,
3.0575311183929443
],
[
5.4524431228637695,
0.9709010124206543,
4.511699199676514
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_3_1364_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4536586867493570731829175
|
4536586867493570731829175085570951860228886374169340058007964867672869270249392848208253442783806158459227210048268346104697333364263440385697360249736222
| 2025-04-16T17:02:50
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.440727
|
[
[
0.08623100817203522,
-0.1378832757472992,
0.10327252745628357
],
[
-0.014828329905867577,
-0.07122930139303207,
0.13783176243305206
],
[
0.05907687172293663,
-0.5896394848823547,
0.31255587935447693
],
[
-0.07901010662317276,
-0.22431312501430511,
-0.30309832096099854
],
[
-0.11732985824346542,
0.14128953218460083,
0.06756698340177536
],
[
0.012463229708373547,
-0.03914805129170418,
0.0014987100148573518
],
[
-0.0240927804261446,
0.1000513806939125,
0.015037690289318562
],
[
0.10387250781059265,
0.16802212595939636,
-0.19673186540603638
],
[
0.28651857376098633,
-0.11759860068559647,
-0.08816129714250565
],
[
0.017231319099664688,
0.11370547115802765,
-0.13437610864639282
],
[
0.026179639622569084,
0.2224503606557846,
-0.0392497181892395
],
[
-0.09842582792043686,
0.3580009341239929,
0.25598767399787903
],
[
-0.024134870618581772,
0.33651384711265564,
-0.2685474157333374
],
[
0.027162089943885803,
0.22305001318454742,
0.08735491335391998
],
[
-0.3657229244709015,
0.012669989839196205,
0.09483031183481216
],
[
0.10474838316440582,
-0.49588149785995483,
-0.04567454010248184
]
] |
[
[
-26.7503662109375,
0.2988789975643158,
-0.30055001378059387
],
[
0.2988789975643158,
-20.755393981933594,
-0.797668993473053
],
[
-0.30055001378059387,
-0.797668993473053,
-23.142860412597656
]
] | true
| null | null | null | null | null | 0.669967
| 0.297487
| null |
CO_2008663174750976888328956
|
2008663174750976888328956723723862443846669963455399557203928274453706580419607608759664556073879962611761720968076427852285898581332918950032007611256444
|
6322146483517960088377022156846241689242342995933248834574261866073964845869230213955106038505608109868332283962004853003427550286473355168126480402652892
|
[
[
2.9381139278411865,
-6.6156511306762695,
0
],
[
2.9381139278411865,
6.6156511306762695,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.4957690238952637,
-0.7560229897499084,
3.5132699012756348
],
[
1.4776959419250488,
-0.9364150166511536,
8.542610168457031
],
[
2.6393020153045654,
2.0762948989868164,
3.7992610931396484
],
[
2.839134931564331,
1.9891619682312012,
8.621932983398438
],
[
3.0423200130462646,
-3.388382911682129,
3.560197114944458
],
[
3.1335549354553223,
-3.3689229488372803,
8.395113945007324
],
[
4.456911087036133,
-0.741756021976471,
3.6750760078430176
],
[
4.407398223876953,
-0.8426759839057922,
8.576040267944336
],
[
1.3603719472885132,
0.8117309808731079,
1.1691169738769531
],
[
1.2557950019836426,
0.4294460117816925,
6.121974945068359
],
[
2.8558080196380615,
3.2119410037994385,
1.331954002380371
],
[
3.1117939949035645,
3.560570001602173,
6.0945258140563965
],
[
3.042917013168335,
-1.9957380294799805,
1.202072024345398
],
[
3.1092629432678223,
-1.9115439653396606,
5.965036869049072
],
[
4.47771692276001,
0.7575200200080872,
1.1908400058746338
],
[
4.30407190322876,
1.1047940254211426,
6.302320957183838
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_2_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4541543535004410330078235
|
4541543535004410330078235957871396902076793097097281873911367906043546617637581535648996572318016393748424900276703961172921711352960441067926772445555329
| 2025-04-16T18:45:49
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -73.065071
|
[
[
-0.5204753875732422,
0.2231621891260147,
0.3299037218093872
],
[
0.8636751770973206,
-0.26765376329421997,
1.3899650573730469
],
[
0.09486999362707138,
-1.0665918588638306,
-0.470115602016449
],
[
1.0422239303588867,
-0.998542070388794,
0.6548945307731628
],
[
0.10709985345602036,
0.10978642106056213,
0.9972771406173706
],
[
-1.5235929489135742,
0.5730761885643005,
1.179988980293274
],
[
-0.7369328737258911,
-0.6662136912345886,
-0.750384509563446
],
[
-0.22811807692050934,
0.647311270236969,
-0.3785572350025177
],
[
-1.0880483388900757,
-0.8555696606636047,
-0.04246149957180023
],
[
0.41392046213150024,
-0.1971229761838913,
0.0783299133181572
],
[
0.3008824586868286,
1.4854332208633423,
-0.7962524890899658
],
[
2.772620677947998,
1.7751284837722778,
0.8276469707489014
],
[
-0.9237220287322998,
0.374862402677536,
-0.48807796835899353
],
[
-4.0450639724731445,
0.6808205246925354,
-1.1164599657058716
],
[
0.8486583232879639,
-0.4748387038707733,
-0.33401232957839966
],
[
0.8692430853843689,
-1.0215355157852173,
-0.8639662265777588
],
[
-0.6089211702346802,
0.37398719787597656,
-0.26105523109436035
],
[
1.0797048807144165,
0.9269894957542419,
-0.6898687481880188
],
[
0.8047276735305786,
-0.30838656425476074,
-0.27626749873161316
],
[
0.6176061630249023,
-0.9505860209465027,
1.1934221982955933
],
[
1.147392988204956,
-0.23817750811576843,
-0.2616680860519409
],
[
-0.8361912965774536,
-0.5925743579864502,
-1.0117509365081787
],
[
0.13575151562690735,
0.23907801508903503,
0.09396711736917496
],
[
-0.5874328017234802,
0.22827033698558807,
0.9956327080726624
]
] |
[
[
21.9282283782959,
0.1971530020236969,
-0.7962129712104797
],
[
0.1971530020236969,
12.020779609680176,
-1.8743419647216797
],
[
-0.7962129712104797,
-1.8743419647216797,
24.47972869873047
]
] | true
| null | null | null | null | null | 4.251181
| 1.419196
| null |
CO_9903060231919454220335359
|
990306023191945422033535939410875067740046063613341946276986224486522956131419549016935992417120216398687968934193559810911649886840481208671763324907934
|
2362675898455472827310082990109543155991215738443622116273503978887634445005534441035262998770650396807804993682419283592374501655119541473175577669830404
|
[
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
-4.2520599365234375,
0,
14.173531532287598
]
] |
[
[
1.5561070442199707,
1.010233998298645,
4.781581878662109
],
[
1.5414789915084839,
1.0388699769973755,
11.573200225830078
],
[
-0.15436500310897827,
-1.0894960165023804,
5.014352798461914
],
[
-0.07409299910068512,
-1.1609679460525513,
11.833651542663574
],
[
2.985208034515381,
-1.6740390062332153,
4.503765106201172
],
[
0.3336780071258545,
3.6414918899536133,
11.614465713500977
],
[
1.387760043144226,
-3.982426881790161,
4.839969158172607
],
[
-1.5114779472351074,
1.1774059534072876,
11.861614227294922
],
[
3.14483904838562,
-0.32157400250434875,
0.09188800305128098
],
[
2.840014934539795,
-0.20732399821281433,
6.96523380279541
],
[
4.472804069519043,
2.0270280838012695,
0.0634709969162941
],
[
1.4031599760055542,
-2.5153489112854004,
6.934266090393066
],
[
1.6641290187835693,
2.212428092956543,
0.018296999856829643
],
[
1.9726229906082153,
2.4129679203033447,
7.200465202331543
],
[
3.0069379806518555,
4.885686874389648,
0.002759000053629279
],
[
-0.04910900071263313,
0.5409529805183411,
7.33062219619751
],
[
1.4842159748077393,
-1.1395280361175537,
2.3100810050964355
],
[
1.239056944847107,
-1.109084963798523,
9.529655456542969
],
[
2.61177396774292,
1.486407995223999,
2.4309310913085938
],
[
0.10043299943208694,
-3.5613279342651367,
9.368016242980957
],
[
2.5563809871673584,
-3.7015109062194824,
2.474829912185669
],
[
0.1524599939584732,
2.003156900405884,
9.563030242919922
],
[
4.518561840057373,
-1.1583349704742432,
2.3384499549865723
],
[
-1.4493720531463623,
-0.8156669735908508,
9.090838432312012
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_11_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4545152330757749708259532
|
4545152330757749708259532031447640799948703220992126002770303570403202795447904464865280150400806537986450312996051833639506355547921684508884835320396954
| 2025-04-16T20:45:40
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -19.438545
|
[
[
-3.1304380893707275,
-1.4445539712905884,
1.0647388696670532
],
[
2.946861505508423,
2.5165600776672363,
1.2866368293762207
],
[
-0.02865280956029892,
0.9272627830505371,
0.3196582496166229
],
[
1.2546186447143555,
-0.03807472065091133,
-0.2608891427516937
],
[
-1.39214289188385,
-1.2938568592071533,
-0.37342074513435364
],
[
1.3614938259124756,
-0.31588074564933777,
-0.4528857171535492
],
[
-0.18030978739261627,
1.421360969543457,
-0.9379199147224426
],
[
-2.079512357711792,
-0.5433518886566162,
2.1503453254699707
],
[
-1.8062446117401123,
-1.2826104164123535,
-0.6516618728637695
],
[
0.8206324577331543,
4.629918575286865,
-1.2240132093429565
],
[
-0.04946491867303848,
0.7002576589584351,
-0.3312113881111145
],
[
3.2633118629455566,
-3.3583390712738037,
0.20543479919433594
],
[
1.3699157238006592,
0.5450553297996521,
1.9262386560440063
],
[
1.0682700872421265,
1.723077654838562,
-0.03170325979590416
],
[
-3.7808122634887695,
-1.5434588193893433,
-3.177685022354126
],
[
0.36251625418663025,
-2.6433794498443604,
0.4882950484752655
]
] |
[
[
197.2847900390625,
0.11301799863576889,
-17.443782806396484
],
[
0.11301799863576889,
181.96737670898438,
-3.676685094833374
],
[
-17.443782806396484,
-3.676685094833374,
199.04632568359375
]
] | true
| null | null | null | null | null | 5.174407
| 2.692825
| null |
CO_2525794145140549102417530
|
2525794145140549102417530837316101354912657777896398083834198054453480456208559027200233552640941858257876773131616744300069556209524627593285736972175787
|
8348269985856130816554613133049410871445045781910638256141711093359402472633543015607672781340613345244997223539018253775804688781517077586604256875140181
|
[
[
6.618075847625732,
0,
0
],
[
0,
4.63265323638916,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
5.921378135681152,
0.9162039756774902,
0.12835699319839478
],
[
0.11397299915552139,
0.8391870260238647,
2.3790459632873535
],
[
6.481922149658203,
3.169166088104248,
0.7871410250663757
],
[
0.7930110096931458,
3.224924087524414,
3.2086949348449707
],
[
3.539473056793213,
0.9601730108261108,
5.782822132110596
],
[
2.3843541145324707,
1.1642459630966187,
3.466779947280884
],
[
4.110182762145996,
3.2285330295562744,
6.579407215118408
],
[
3.2102699279785156,
3.4784278869628906,
4.138978004455566
],
[
1.909553050994873,
1.8440550565719604,
0.8009459972381592
],
[
0.713798999786377,
1.6976820230484009,
5.100200176239014
],
[
2.4994490146636963,
4.0679931640625,
1.629402995109558
],
[
1.4226020574569702,
4.190554141998291,
5.82587194442749
],
[
4.127481937408447,
1.42399001121521,
1.6793700456619263
],
[
4.999373912811279,
1.6301239728927612,
4.0012359619140625
],
[
4.995885848999023,
3.8154900074005127,
2.5752921104431152
],
[
5.721896171569824,
4.057703971862793,
4.861055850982666
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_3_1364_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4532894271114666815556599
|
4532894271114666815556599266126423971803129406700816794478518482112484367399005515002177857598235085302562814487338708100928413929220090244501628337361997
| 2025-04-16T21:14:40
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -23.673935
|
[
[
0.009394589811563492,
0.005337900016456842,
3.039541244506836
],
[
0.041977979242801666,
-0.04430051147937775,
3.025190830230713
],
[
0.03632514178752899,
0.01044050045311451,
3.027524471282959
],
[
0.022060399875044823,
-0.03796092048287392,
3.040757656097412
],
[
0.0673304870724678,
0.03114175982773304,
3.2376461029052734
],
[
0.06588298827409744,
0.016083400696516037,
3.2176573276519775
],
[
0.08062093704938889,
0.023332949727773666,
3.2303977012634277
],
[
0.05912518873810768,
0.009283640421926975,
3.2324228286743164
],
[
0.02643759921193123,
-0.004253849852830172,
-3.030118465423584
],
[
0.02855858951807022,
-0.03319244086742401,
-3.0364270210266113
],
[
0.01704796962440014,
0.0018086900236085057,
-3.0384902954101562
],
[
0.03920571878552437,
-0.03183979168534279,
-3.0225658416748047
],
[
0.07174795866012573,
0.00008731999696465209,
-3.2338333129882812
],
[
0.05958335101604462,
0.0330231599509716,
-3.2212812900543213
],
[
0.06958919018507004,
-0.00135518005117774,
-3.237879753112793
],
[
0.06342949718236923,
0.02840881049633026,
-3.2180118560791016
],
[
-0.07257372885942459,
-0.01950906030833721,
3.2286112308502197
],
[
-0.06250186264514923,
-0.03902333974838257,
3.2268502712249756
],
[
-0.07612662017345428,
-0.009116269648075104,
3.227236270904541
],
[
-0.05689416825771332,
-0.03729518875479698,
3.2281858921051025
],
[
-0.02278693951666355,
0.01816261000931263,
3.031775951385498
],
[
-0.029520539566874504,
0.026980340480804443,
3.034574270248413
],
[
-0.03470686823129654,
0.012796999886631966,
3.0282130241394043
],
[
-0.021645139902830124,
0.03114023059606552,
3.033147096633911
],
[
-0.07790262997150421,
-0.022968819364905357,
-3.226208209991455
],
[
-0.05364622175693512,
-0.03390783816576004,
-3.2279863357543945
],
[
-0.0711624026298523,
-0.018790919333696365,
-3.2399566173553467
],
[
-0.06802401691675186,
-0.020421160385012627,
-3.222536325454712
],
[
-0.03491545841097832,
0.04774070903658867,
-3.0217714309692383
],
[
-0.017233990132808685,
0.012573209591209888,
-3.043552875518799
],
[
-0.017247270792722702,
0.03842027857899666,
-3.0396416187286377
],
[
-0.041458871215581894,
0.007101329974830151,
-3.0294711589813232
]
] |
[
[
674.6246337890625,
0.002908000024035573,
0.005541000049561262
],
[
0.002908000024035573,
114.37149047851562,
0.00031599999056197703
],
[
0.005541000049561262,
0.00031599999056197703,
419.8087158203125
]
] | true
| null | null | null | null | null | 3.240793
| 3.13114
| null |
CO_1310929826771978191020170
|
13109298267719781910201706603048070017675622009471563779184115477082078904050611980282469577509640974824579717821882739142411221408052818568361857445319820
|
11870231324551676328899196658248336879626300765341605221075035339296823751792919197228480388332711561141448596648980141263827358195245146291739108182490519
|
[
[
7.502715110778809,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
3.0709290504455566,
2.6802780628204346,
0.9216449856758118
],
[
3.0718610286712646,
2.6763460636138916,
3.6799800395965576
],
[
3.0708870887756348,
8.040663719177246,
0.9223219752311707
],
[
3.0714709758758545,
8.037235260009766,
3.6800179481506348
],
[
1.2161580324172974,
2.6811420917510986,
5.055123805999756
],
[
1.2158679962158203,
2.679961919784546,
2.298306941986084
],
[
1.2159839868545532,
8.040349960327148,
5.055994033813477
],
[
1.2156579494476318,
8.036608695983887,
2.298201084136963
],
[
3.071223020553589,
0.0013409999664872885,
1.1461420059204102
],
[
3.070833921432495,
10.714197158813477,
3.9058830738067627
],
[
3.0705180168151855,
5.359723091125488,
1.146245002746582
],
[
3.0720369815826416,
5.357274055480957,
3.9062180519104004
],
[
1.216163992881775,
0.0007169999880716205,
2.5291099548339844
],
[
1.215177059173584,
0.0016639999812468886,
5.287726879119873
],
[
1.2166919708251953,
5.35856294631958,
2.530740976333618
],
[
1.2151119709014893,
5.361597061157227,
5.286768913269043
],
[
6.822920799255371,
10.71739387512207,
3.676245927810669
],
[
6.822277069091797,
10.71566104888916,
0.9189599752426147
],
[
6.8222270011901855,
5.3578782081604,
3.675985097885132
],
[
6.823392868041992,
5.356783866882324,
0.9199510216712952
],
[
4.967671871185303,
0.0008490000036545098,
5.058876037597656
],
[
4.96674919128418,
0.003481999970972538,
2.301240921020508
],
[
4.968435764312744,
5.3596110343933105,
5.060279846191406
],
[
4.9664130210876465,
5.361196994781494,
2.3006019592285156
],
[
6.822451114654541,
2.678778886795044,
3.908679962158203
],
[
6.823375225067139,
2.6774160861968994,
1.149577021598816
],
[
6.822573184967041,
8.038381576538086,
3.909389019012451
],
[
6.822970867156982,
8.036474227905273,
1.1501230001449585
],
[
4.967822074890137,
2.68232798576355,
2.525186061859131
],
[
4.967226982116699,
2.679676055908203,
5.28496789932251
],
[
4.967658996582031,
8.040555000305176,
2.5263240337371826
],
[
4.967227935791016,
8.03833293914795,
5.285046100616455
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_1_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4532672294257790436853138
|
4532672294257790436853138781432014118587903050069449996029994525790211389008630490208521998524981774680327035412288772679702506236976421966424591432936838
| 2025-04-16T21:28:46
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -69.062424
|
[
[
-0.14011192321777344,
-0.17460332810878754,
0.5795907378196716
],
[
-0.14881515502929688,
0.10637251287698746,
0.113836370408535
],
[
0.06439491361379623,
-0.22188520431518555,
-0.34196239709854126
],
[
-0.20528936386108398,
-0.16761255264282227,
-0.6271166801452637
],
[
-0.15658369660377502,
0.25524115562438965,
0.2527514100074768
],
[
-0.07971745729446411,
-0.22589905560016632,
0.06839755922555923
],
[
-0.32470056414604187,
-0.006330329924821854,
-0.13057629764080048
],
[
0.0900956317782402,
0.3608373701572418,
-0.6157191395759583
],
[
-0.024559710174798965,
-0.13977859914302826,
0.19972555339336395
],
[
0.11689221858978271,
0.6070522665977478,
-0.11562889814376831
],
[
0.18625947833061218,
0.08276162296533585,
0.1841089278459549
],
[
-0.2903424799442291,
-0.3365758955478668,
0.06319566071033478
],
[
-0.16571815311908722,
0.057240281254053116,
0.018440449610352516
],
[
0.277070552110672,
0.10523167252540588,
0.1355692744255066
],
[
0.1910586953163147,
-0.18245086073875427,
0.4887053370475769
],
[
-0.029154930263757706,
-0.17597317695617676,
-0.3179733455181122
],
[
-0.10196349024772644,
0.13221684098243713,
0.350845605134964
],
[
0.0631449967622757,
0.08112253993749619,
-0.0700836107134819
],
[
0.3590129613876343,
0.10251326113939285,
-0.16385149955749512
],
[
-0.15785445272922516,
0.3526327610015869,
-0.02308480069041252
],
[
0.30502527952194214,
-0.28833693265914917,
-0.13067322969436646
],
[
0.25002941489219666,
-0.20677171647548676,
-0.13521447777748108
],
[
0.11153499037027359,
0.14689083397388458,
-0.07703965157270432
],
[
-0.18972815573215485,
-0.2637102007865906,
0.2934398651123047
]
] |
[
[
-34.90309143066406,
0.6042500138282776,
0.4927150011062622
],
[
0.6042500138282776,
-24.778898239135742,
-0.022513000294566154
],
[
0.4927150011062622,
-0.022513000294566154,
-29.60983657836914
]
] | true
| null | null | null | null | null | 0.719327
| 0.391543
| null |
CO_3672291067538133834183234
|
3672291067538133834183234184441491082098612617131478031095974283127054430045102568682434807988306513225604067908389292824839006582165527633830519818190690
|
35669298688960952120571214785237283256446311644107244492497159659950959391478848313310608633495471599254648934056751564267480909755698489547699459806235
|
[
[
2.9777660369873047,
-6.704935073852539,
0
],
[
2.9777660369873047,
6.704935073852539,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.430596947669983,
1.0471630096435547,
4.672499179840088
],
[
1.5191869735717773,
0.8342220187187195,
11.749593734741211
],
[
2.7594239711761475,
3.739617109298706,
4.884614944458008
],
[
2.9981849193573,
3.5947608947753906,
11.88437557220459
],
[
3.070388078689575,
-1.866868019104004,
4.589558124542236
],
[
3.21354603767395,
-1.7432199716567993,
11.777471542358398
],
[
4.54948091506958,
1.039067029953003,
4.718883037567139
],
[
4.478093147277832,
0.8303359746932983,
11.990131378173828
],
[
3.0396010875701904,
-0.06291700154542923,
0.011247999966144562
],
[
2.918445110321045,
-0.22067199647426605,
6.997766017913818
],
[
1.4515039920806885,
-2.803302049636841,
14.141250610351562
],
[
1.6035710573196411,
-2.612380027770996,
6.955216884613037
],
[
1.6099109649658203,
2.5309550762176514,
14.116968154907227
],
[
1.700395941734314,
2.531522035598755,
7.212638854980469
],
[
3.005194902420044,
6.631789207458496,
14.042628288269043
],
[
2.8390450477600098,
-6.201681137084961,
7.2735371589660645
],
[
1.4650650024414062,
-0.9951410293579102,
2.1804349422454834
],
[
1.230443000793457,
-1.123208999633789,
9.696617126464844
],
[
2.6824309825897217,
1.7266520261764526,
2.403022050857544
],
[
3.16247296333313,
1.6889549493789673,
9.570191383361816
],
[
2.7875430583953857,
-3.513787031173706,
2.372849941253662
],
[
2.9743940830230713,
-3.241269111633301,
9.3678560256958
],
[
4.5362091064453125,
-1.060310959815979,
2.331973075866699
],
[
4.485735893249512,
-0.7502830028533936,
9.314702987670898
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_2_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4562614900726619832599839
|
4562614900726619832599839240606290632262767055992981352814779876424948796889349975392333458976392686225105524635990333350879902605363939652680347559793026
| 2025-04-16T21:29:37
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -47.192009
|
[
[
0.17607848346233368,
0.41424423456192017,
0.684028148651123
],
[
0.3055846095085144,
0.3325823247432709,
0.5839800834655762
],
[
0.07276183366775513,
0.022574730217456818,
-0.12308365851640701
],
[
-0.02571512944996357,
0.09017063677310944,
-0.07912226021289825
],
[
-0.006116589996963739,
0.5907894372940063,
1.1242434978485107
],
[
-0.06882438063621521,
0.6617715954780579,
1.155593752861023
],
[
-0.10781823843717575,
0.24428436160087585,
0.32805633544921875
],
[
-0.3222002387046814,
0.43949800729751587,
0.6134396195411682
],
[
0.10769716650247574,
-0.4207068085670471,
-0.6256375908851624
],
[
0.21547293663024902,
-0.4055289328098297,
-0.634447455406189
],
[
-0.12005632370710373,
-0.5085026025772095,
-1.171231746673584
],
[
0.08131387084722519,
-0.6760503649711609,
-1.1298640966415405
],
[
0.041420940309762955,
-0.021037420257925987,
0.053295791149139404
],
[
-0.03929205983877182,
-0.05897809937596321,
0.14758020639419556
],
[
-0.19401335716247559,
-0.4248639941215515,
-0.45944106578826904
],
[
-0.11636491119861603,
-0.28030064702033997,
-0.46740972995758057
]
] |
[
[
10.099347114562988,
-0.21184800565242767,
0.006291999947279692
],
[
-0.21184800565242767,
16.162260055541992,
21.926677703857422
],
[
0.006291999947279692,
21.926677703857422,
34.890567779541016
]
] | true
| null | null | null | null | null | 1.333445
| 0.704055
| null |
CO_1893669255784799153521018
|
1893669255784799153521018684713748368650821383077914137632535987551007820554725173438511352366132790714385810863088421575511527847134214130393447883111867
|
10997178548954507635187613369860208467109822516130105309450856123389738132276759585314413386092777549117635746835266526296949092252387860151729619225648462
|
[
[
2.9381139278411865,
-5.088962078094482,
1.526689052581787
],
[
2.9381139278411865,
5.088962078094482,
-1.526689052581787
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.5176160335540771,
-0.6126270294189453,
3.6986610889434814
],
[
1.5000619888305664,
-0.6259539723396301,
8.608922004699707
],
[
2.9107611179351807,
1.821531057357788,
3.268807888031006
],
[
2.936491012573242,
1.817275047302246,
8.149314880371094
],
[
2.9306271076202393,
-3.0406699180603027,
4.195731163024902
],
[
2.9668359756469727,
-3.0440568923950195,
9.069084167480469
],
[
4.378708839416504,
-0.5867109894752502,
3.750657081604004
],
[
4.394416809082031,
-0.6054149866104126,
8.60786247253418
],
[
1.5100029706954956,
0.6121230125427246,
1.1497559547424316
],
[
1.4886749982833862,
0.5768110156059265,
6.027775764465332
],
[
2.9264678955078125,
3.024022102355957,
0.7028449773788452
],
[
2.9256060123443604,
3.0566959381103516,
5.543580055236816
],
[
2.9432520866394043,
-1.832139015197754,
1.6162339448928833
],
[
2.971144914627075,
-1.8189289569854736,
6.488863945007324
],
[
4.369435787200928,
0.6140159964561462,
1.14723801612854
],
[
4.339719772338867,
0.6440280079841614,
6.036011219024658
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_9_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016834849427511554087688
|
10168348494275115540876887934300063666743221198582166661540372431071253638852537119326416652065956702731993720931602385261185777978069868997923554319796193
| 2025-04-16T18:08:56
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -50.21936
|
[
[
-0.015222709625959396,
5.2630534172058105,
0.0043767401948571205
],
[
-0.027480540797114372,
5.335293292999268,
0.009428120218217373
],
[
0.04889468103647232,
0.533984899520874,
-0.004541620146483183
],
[
0.028385769575834274,
0.585866391658783,
-0.02046646922826767
],
[
-0.031569309532642365,
5.360986232757568,
-0.0034387800842523575
],
[
-0.03474111109972,
5.339169025421143,
0.00004844000068260357
],
[
-0.005041790194809437,
0.5981581211090088,
-0.018276449292898178
],
[
0.04686442017555237,
0.5752013921737671,
0.010120060294866562
],
[
0.005191780161112547,
-0.568362295627594,
0.008628039620816708
],
[
0.028247220441699028,
-0.5533575415611267,
-0.015183459967374802
],
[
0.0054002199321985245,
-5.307069778442383,
0.01619908958673477
],
[
0.0287316907197237,
-5.300236701965332,
-0.001033380045555532
],
[
-0.016321910545229912,
-0.5654508471488953,
0.010286330245435238
],
[
-0.053518760949373245,
-0.6127002239227295,
0.00247849989682436
],
[
-0.0029007000848650932,
-5.3239665031433105,
-0.0037436699494719505
],
[
-0.003112450009211898,
-5.387687683105469,
0.001784940017387271
],
[
0.0053678699769079685,
5.384438514709473,
-0.001319369999691844
],
[
0.01650973968207836,
5.459843635559082,
0.0032793099526315928
],
[
0.011451969854533672,
0.5921537280082703,
-0.008919919840991497
],
[
-0.01739986054599285,
0.6494461297988892,
-0.016789739951491356
],
[
-0.0019255699589848518,
5.357767581939697,
0.00019065999367740005
],
[
0.008507129736244678,
5.294300556182861,
-0.00799132976680994
],
[
-0.010088309645652771,
0.5963469743728638,
0.004154730122536421
],
[
-0.014520729891955853,
0.5394689440727234,
0.013828529976308346
],
[
0.06221241131424904,
-0.6171578168869019,
-0.008782690390944481
],
[
0.01756186969578266,
-0.6068869829177856,
0.02835213951766491
],
[
-0.01313060987740755,
-5.409780025482178,
-0.0034006000496447086
],
[
-0.03153007850050926,
-5.4035820960998535,
0.008660499937832355
],
[
-0.008526859804987907,
-0.5597764253616333,
0.016155989840626717
],
[
0.0389704592525959,
-0.5861601233482361,
-0.015860430896282196
],
[
-0.03331705927848816,
-5.31167459487915,
0.0013443799689412117
],
[
-0.03188604116439819,
-5.3514509201049805,
-0.00956420972943306
]
] |
[
[
350.3765563964844,
0.001221999991685152,
9.999999974752427e-7
],
[
0.001221999991685152,
338.24920654296875,
-0.004395000170916319
],
[
9.999999974752427e-7,
-0.004395000170916319,
350.37774658203125
]
] | true
| null | null | null | null | null | 5.45987
| 2.96712
| null |
CO_1800445802668395920701066
|
1800445802668395920701066654518020192495391012109921481788848977243313005919478057882246236782416818519691240265212661180069215767158735783648744208083788
|
11713492879196739832777853513896970214270537612657600670538969040344900693883234328965891285750300440971940650600049950909314087680472739580221524160395710
|
[
[
8.342576026916504,
0,
0
],
[
0,
5.839803218841553,
0
],
[
0,
0,
8.342576026916504
]
] |
[
[
0.000661000027321279,
0.8288919925689697,
8.342196464538574
],
[
0.002595999976620078,
0.8250200152397156,
4.171439170837402
],
[
8.340912818908691,
3.8633370399475098,
0.0007259999983943999
],
[
0.00019700000120792538,
3.8606040477752686,
4.172117233276367
],
[
4.173327922821045,
0.8246430158615112,
0.0012779999524354935
],
[
4.1743621826171875,
0.8264489769935608,
4.1701459884643555
],
[
4.170973777770996,
3.8605968952178955,
0.00010199999815085903
],
[
4.169803142547607,
3.8616490364074707,
4.171374797821045
],
[
8.340958595275879,
2.394864082336426,
2.0859529972076416
],
[
8.34165096282959,
2.3955740928649902,
6.257634162902832
],
[
8.341808319091797,
5.43062686920166,
2.08479905128479
],
[
8.3399019241333,
5.429131984710693,
6.257631778717041
],
[
4.171110153198242,
2.395106077194214,
2.0849928855895996
],
[
4.172451019287109,
2.3963959217071533,
6.257156848907471
],
[
4.170285224914551,
5.429066181182861,
2.0860800743103027
],
[
4.172170162200928,
5.434659957885742,
6.256723880767822
],
[
2.085055112838745,
0.8245300054550171,
2.0851221084594727
],
[
2.083470106124878,
0.8204910159111023,
6.2560930252075195
],
[
2.0838680267333984,
3.8599750995635986,
2.0854129791259766
],
[
2.0867760181427,
3.8583130836486816,
6.25704288482666
],
[
6.255797863006592,
0.8233420252799988,
2.085707902908325
],
[
6.257288932800293,
0.8290299773216248,
6.257728099822998
],
[
6.256568908691406,
3.8601510524749756,
2.086095094680786
],
[
6.256167888641357,
3.863102912902832,
6.256319046020508
],
[
2.083296060562134,
2.397123098373413,
8.342193603515625
],
[
2.0856850147247314,
2.395869016647339,
4.170285224914551
],
[
2.0861690044403076,
5.433761119842529,
0.00018699999782256782
],
[
2.088624954223633,
5.43276309967041,
4.169920921325684
],
[
6.257046222686768,
2.3960280418395996,
8.342455863952637
],
[
6.256111145019531,
2.3967649936676025,
4.171642780303955
],
[
6.2591447830200195,
5.430699825286865,
8.341861724853516
],
[
6.259550094604492,
5.4323530197143555,
4.172797203063965
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_3_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054748746446631479539227
|
10547487464466314795392279488418374405233566881670046233231141725790358725635936771859890871202197740778203139240343235071930381054386873228235412183516984
| 2025-04-16T21:56:50
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -72.878693
|
[
[
-0.5457514524459839,
0.6850244402885437,
-0.6778462529182434
],
[
1.337264060974121,
-0.3612552881240845,
1.2591438293457031
],
[
-0.32524430751800537,
-1.2024394273757935,
-0.6620165705680847
],
[
0.9514384269714355,
-1.0873326063156128,
-0.32846972346305847
],
[
0.4242757558822632,
-0.18477948009967804,
1.2681105136871338
],
[
-1.2369333505630493,
0.8718448281288147,
0.9677873849868774
],
[
-0.2920374870300293,
-0.709868311882019,
-1.070448398590088
],
[
-0.418006956577301,
0.2850002944469452,
-0.7644277811050415
],
[
-1.7157256603240967,
-0.6148830652236938,
0.4945918917655945
],
[
0.7048420310020447,
-0.9624717831611633,
0.505203366279602
],
[
0.24385596811771393,
1.6505528688430786,
-0.31107810139656067
],
[
3.29461407661438,
1.750523567199707,
0.9965971112251282
],
[
-0.8331252932548523,
0.1776314526796341,
-0.09458494186401367
],
[
-4.201136112213135,
1.2813800573349,
-1.5720151662826538
],
[
1.3299717903137207,
-0.6027033925056458,
-0.04828533157706261
],
[
0.07857784628868103,
-0.8256906270980835,
-0.371698260307312
],
[
-0.7505653500556946,
0.4518432915210724,
-0.8978922963142395
],
[
1.3035438060760498,
0.71620774269104,
-0.12049789726734161
],
[
0.513351559638977,
-0.3845759630203247,
-0.05495376139879227
],
[
1.1201767921447754,
-1.3134524822235107,
2.0270588397979736
],
[
1.086281657218933,
-0.01878613978624344,
-0.31143155694007874
],
[
-1.334981918334961,
-0.5574694871902466,
-1.197947382926941
],
[
0.09242524951696396,
0.06747595220804214,
0.11316905915737152
],
[
-0.8274374008178711,
0.8880387544631958,
0.8522179126739502
]
] |
[
[
22.670249938964844,
0.6633250117301941,
0.398732990026474
],
[
0.6633250117301941,
12.342232704162598,
-0.9986270070075989
],
[
0.398732990026474,
-0.9986270070075989,
25.687894821166992
]
] | true
| null | null | null | null | null | 4.665052
| 1.608012
| null |
CO_3867488743271268031091806
|
3867488743271268031091806985234348122735220895836457008675804908399964621556884275024470558837015922740841928065519636553497446262865675710390598063264459
|
1888470090336294883383081957383765902940058058646912664780781495622106304036366578809283824902190280655292372156104279827975235419934169643798736291748245
|
[
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
-4.2520599365234375,
0,
14.173531532287598
]
] |
[
[
1.543997049331665,
1.0024399757385254,
4.845828056335449
],
[
1.5192519426345825,
1.0703129768371582,
11.597517013549805
],
[
-0.13803599774837494,
-1.0588760375976562,
5.034593105316162
],
[
-0.05793699994683266,
-1.1328550577163696,
11.88820743560791
],
[
2.970010995864868,
-1.6451079845428467,
4.497138023376465
],
[
0.3153280019760132,
3.637355089187622,
11.648752212524414
],
[
1.3262640237808228,
-3.9615209102630615,
4.847019195556641
],
[
-1.4717400074005127,
1.2651150226593018,
11.888676643371582
],
[
3.1873230934143066,
-0.38530200719833374,
0.06921900063753128
],
[
2.856693983078003,
-0.14507099986076355,
6.937286853790283
],
[
4.483979225158691,
1.9827059507369995,
0.00698000006377697
],
[
1.3791099786758423,
-2.5013930797576904,
6.928308963775635
],
[
-2.6093010902404785,
2.1945340633392334,
14.169536590576172
],
[
1.9522210359573364,
2.4010651111602783,
7.202991962432861
],
[
-1.2655260562896729,
4.855694770812988,
14.138070106506348
],
[
0.003868000116199255,
0.5326430201530457,
7.3038859367370605
],
[
1.464277982711792,
-1.1694949865341187,
2.389554977416992
],
[
1.2226680517196655,
-1.0773030519485474,
9.472152709960938
],
[
2.623152017593384,
1.459388017654419,
2.4132039546966553
],
[
0.0781090036034584,
-3.5455920696258545,
9.32365894317627
],
[
2.5545380115509033,
-3.7475221157073975,
2.4824581146240234
],
[
0.18978899717330933,
2.0024330615997314,
9.570013999938965
],
[
4.529193878173828,
-1.1730990409851074,
2.340229034423828
],
[
-1.4281489849090576,
-0.8605509996414185,
9.087212562561035
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_11_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1055628622793421149830060
|
10556286227934211498300607662357364915802371176907273547307683015094670260064266127185536722993951982559486522731888297326396334227270166897432629946730063
| 2025-04-16T21:22:14
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -26.727509
|
[
[
-0.18995611369609833,
-0.4846544563770294,
0.5158215165138245
],
[
-0.3933355510234833,
-1.707343339920044,
-1.119308590888977
],
[
1.2204219102859497,
-0.6242432594299316,
-0.6057745218276978
],
[
0.36304837465286255,
-0.4087258577346802,
-1.1809747219085693
],
[
0.23770961165428162,
-0.5334343910217285,
0.3683665692806244
],
[
0.773942768573761,
-0.5068283677101135,
-0.4436522424221039
],
[
-0.3750968277454376,
-0.00907541997730732,
1.0830192565917969
],
[
1.1610605716705322,
1.4973328113555908,
-0.5654776692390442
],
[
-0.320621520280838,
1.181944727897644,
0.33416372537612915
],
[
-0.48514601588249207,
1.569257378578186,
-0.21045589447021484
],
[
0.0817321315407753,
0.8769113421440125,
0.5064549446105957
],
[
-1.9063832759857178,
-0.25353190302848816,
1.6644725799560547
],
[
-0.15610307455062866,
0.3481875956058502,
0.44662946462631226
],
[
0.019789589568972588,
-0.3414369821548462,
0.797224760055542
],
[
-1.028893232345581,
0.7631958723068237,
-0.8495748043060303
],
[
0.9978582262992859,
-1.3675833940505981,
-0.7408701181411743
]
] |
[
[
182.05458068847656,
-17.158979415893555,
-0.19319599866867065
],
[
-17.158979415893555,
162.19619750976562,
0.24488399922847748
],
[
-0.19319599866867065,
0.24488399922847748,
163.3223114013672
]
] | true
| null | null | null | null | null | 2.543432
| 1.361048
| null |
CO_9570857738187594672160883
|
9570857738187594672160883478359421463292545793575950013808463184138779000703279071908982649430252325673557074909742826060051800441122173078379114674065647
|
862799630161815977534498224912131456361507836892156893452557259353622405412515400033642070762395624037933897152568213359319542343636968006965128612335479
|
[
[
5.876226902008057,
0,
0
],
[
-2.93811297416687,
5.088963031768799,
0
],
[
0,
0,
6.8303680419921875
]
] |
[
[
3.8344810009002686,
0.3296549916267395,
3.992553949356079
],
[
3.9024109840393066,
0.3684050142765045,
0.667868971824646
],
[
3.118022918701172,
4.159224987030029,
4.05884313583374
],
[
1.2859909534454346,
3.518048048019409,
2.345273971557617
],
[
1.6407530307769775,
1.6023110151290894,
3.9946610927581787
],
[
-0.17733900249004364,
0.9534059762954712,
2.351166009902954
],
[
-0.5557770133018494,
2.903057098388672,
4.014388084411621
],
[
-0.5853779911994934,
2.790648937225342,
0.6102039813995361
],
[
3.480318069458008,
2.2139370441436768,
2.3337669372558594
],
[
3.4891669750213623,
2.1383309364318848,
5.712423801422119
],
[
3.102447032928467,
4.075718879699707,
0.5754539966583252
],
[
1.3288049697875977,
3.5299949645996094,
5.676900863647461
],
[
1.6428790092468262,
1.6046600341796875,
0.616569995880127
],
[
-0.16873100399971008,
0.9795929789543152,
5.6844329833984375
],
[
-0.916858971118927,
4.727686882019043,
2.3004488945007324
],
[
-0.9162759780883789,
4.817018985748291,
5.804923057556152
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_5_341_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8806/MD_5208892931818053105188806.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 341, "hash": "5208892931818053105188806119867268664892164732469006324390873459894315267805870786614760674467402123013506689863411287413490896633990068783250297934715696", "id": "MD_5208892931818053105188806"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1053069588719564268368557
|
10530695887195642683685574367264890121779519504515001138778049446013001893593070211939028200387226219717832788224060584686700604727815539170472403526230295
| 2025-04-16T17:32:52
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -98.452499
|
[
[
1.0007482767105103,
-0.7857690453529358,
0.5968455672264099
],
[
-0.32773271203041077,
-0.7482301592826843,
1.3279372453689575
],
[
-0.6572832465171814,
-0.6522435545921326,
0.18570847809314728
],
[
0.16988661885261536,
-0.11722368746995926,
-1.0881195068359375
],
[
0.19469913840293884,
-0.5211937427520752,
0.2733839154243469
],
[
-0.9490196108818054,
0.5512496829032898,
1.0325547456741333
],
[
-0.07496494054794312,
-0.5344347953796387,
1.1132808923721313
],
[
-0.5560867786407471,
1.3811018466949463,
-0.09721717983484268
],
[
-0.21221695840358734,
-0.005485990084707737,
-0.3856039345264435
],
[
0.07376124709844589,
0.11927063763141632,
0.7852796316146851
],
[
1.3183894157409668,
-0.02190498076379299,
-0.11155307292938232
],
[
-1.3932758569717407,
0.5621482729911804,
0.8412981629371643
],
[
-0.24651648104190826,
0.022827820852398872,
-0.09321551024913788
],
[
0.7743321061134338,
0.5145226716995239,
0.19715623557567596
],
[
-0.611332356929779,
1.266595721244812,
-1.0734875202178955
],
[
0.9541981816291809,
-1.0946494340896606,
-0.7032991647720337
],
[
-1.5102713108062744,
-0.22100427746772766,
-0.6094939112663269
],
[
-0.13276079297065735,
2.391763210296631,
0.8197149634361267
],
[
0.8310322165489197,
0.5688446760177612,
-0.6510794162750244
],
[
0.5161282420158386,
0.2871266305446625,
-0.7330724596977234
],
[
0.4346855580806732,
-1.2233257293701172,
-1.072070837020874
],
[
-0.771552324295044,
0.6274198293685913,
-1.0038731098175049
],
[
0.44428956508636475,
-0.4818284809589386,
0.29323479533195496
],
[
0.3517855405807495,
-1.4461874961853027,
0.159263476729393
],
[
1.4889658689498901,
0.33454543352127075,
1.0916051864624023
],
[
0.09568747133016586,
0.4176464378833771,
1.1900460720062256
],
[
-0.7722558975219727,
-0.8104318976402283,
-0.09567666053771973
],
[
0.31437090039253235,
-0.16851216554641724,
-2.4380064010620117
],
[
0.7157297730445862,
-0.03272014111280441,
0.2106906622648239
],
[
-0.28866046667099,
0.2120146006345749,
1.0608323812484741
],
[
0.07856941223144531,
1.3669240474700928,
-0.27611660957336426
],
[
-0.19822104275226593,
-0.13155409693717957,
-0.7195565104484558
],
[
-1.05470609664917,
-1.6274622678756714,
-0.027513569220900536
]
] |
[
[
37.612213134765625,
-1.9458609819412231,
2.863128900527954
],
[
-1.9458609819412231,
38.77024459838867,
-0.30606698989868164
],
[
2.863128900527954,
-0.30606698989868164,
37.20255661010742
]
] | true
| null | null | null | null | null | 2.531815
| 1.305152
| null |
CO_1655370117053694629388363
|
1655370117053694629388363789563690783833702263589216955332091139685687115112165997127444265257094864876410854978723469685761606929051624830963703610223037
|
8581363581206340389817329426606795340886466081349303497278837313842128551304410494248394644946637914531801655712881761249756229435865289766577826392447173
|
[
[
8.491595268249512,
0,
0
],
[
0,
8.491595268249512,
0
],
[
0,
0,
8.491595268249512
]
] |
[
[
0.1746709942817688,
0.335224986076355,
0.48542699217796326
],
[
2.2314798831939697,
2.43265700340271,
7.796217918395996
],
[
7.768256187438965,
2.2109389305114746,
2.2576770782470703
],
[
1.9846140146255493,
1.8787859678268433,
2.110914945602417
],
[
4.106380939483643,
0.6955680251121521,
0.5339030027389526
],
[
6.543410778045654,
1.5016160011291504,
7.989370822906494
],
[
4.729238986968994,
2.3864030838012695,
2.587977886199951
],
[
6.362486839294434,
8.11367416381836,
1.9036500453948975
],
[
8.352823257446289,
4.1290130615234375,
0.5142009854316711
],
[
2.470426082611084,
4.908037185668945,
0.467182993888855
],
[
8.323545455932617,
6.419970989227295,
2.31735897064209
],
[
2.5458409786224365,
7.365264892578125,
1.703482985496521
],
[
4.969490051269531,
3.5547220706939697,
0.17729200422763824
],
[
6.530249118804932,
5.592613220214844,
7.4852681159973145
],
[
4.799327850341797,
6.082837104797363,
1.1949210166931152
],
[
6.238551139831543,
4.6236982345581055,
2.623276948928833
],
[
0.7864120006561279,
0.2860029935836792,
4.082283973693848
],
[
2.5230391025543213,
2.110219955444336,
4.689414024353027
],
[
0.017875999212265015,
2.110862970352173,
6.3940348625183105
],
[
1.9713720083236694,
8.346479415893555,
7.026147842407227
],
[
3.966265916824341,
8.43647289276123,
4.118330001831055
],
[
6.597646236419678,
1.1040480136871338,
4.60614013671875
],
[
4.369163990020752,
1.253736972808838,
6.38564395904541
],
[
7.47532320022583,
8.008354187011719,
6.500851154327393
],
[
7.8521318435668945,
3.8121769428253174,
4.415487766265869
],
[
1.8641270399093628,
6.504239082336426,
4.647703170776367
],
[
0.7542949914932251,
6.053512096405029,
7.1912150382995605
],
[
2.944385051727295,
4.490610122680664,
6.467319965362549
],
[
4.105635166168213,
5.123171806335449,
4.100196838378906
],
[
6.4301228523254395,
6.737276077270508,
4.290064811706543
],
[
4.205789089202881,
6.736289024353027,
6.956037998199463
],
[
5.700777053833008,
3.573127031326294,
6.004586219787598
],
[
1.7845820188522339,
4.5621137619018555,
2.964555025100708
]
] |
[
true,
true,
true
] |
Au33
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_0_mp-81_interstitials_FCC2_crowdion_1364_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0155/MD_5802351884950743403240155.json
| null |
{"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016243390638935494450228
|
10162433906389354944502287524942944689914158992681652561926426027439280766083767828128252551616742582924547830129651115167463836027505431390863603951636248
| 2025-04-16T15:42:51
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -49.908428
|
[
[
0.33692052960395813,
-0.3188391327857971,
0.3213193118572235
],
[
-0.05748568847775459,
-0.2978379726409912,
0.6666488647460938
],
[
-0.20113129913806915,
0.14868341386318207,
0.19948354363441467
],
[
1.0730279684066772,
-0.5236108899116516,
1.023451805114746
],
[
-0.5502715110778809,
-0.026794390752911568,
0.08832795172929764
],
[
-0.48904332518577576,
-0.07729314267635345,
0.41167035698890686
],
[
0.0297081395983696,
0.24560682475566864,
0.3741399645805359
],
[
-0.0801176130771637,
-0.2021087259054184,
0.1458294540643692
],
[
-0.3788987696170807,
0.2550434172153473,
0.37048909068107605
],
[
0.06237452104687691,
-0.36638981103897095,
-1.292046070098877
],
[
0.02837131917476654,
0.09815949946641922,
-0.11995168030261993
],
[
-0.60390704870224,
0.5680720210075378,
-0.3162616193294525
],
[
0.462455689907074,
-0.29616719484329224,
-0.6984633207321167
],
[
-0.03031742013990879,
0.25141027569770813,
-0.29510411620140076
],
[
0.08886530250310898,
0.4672711193561554,
-0.5152143836021423
],
[
0.30947184562683105,
0.07497584074735641,
-0.3646266758441925
]
] |
[
[
4.761608123779297,
-4.512858867645264,
1.5297939777374268
],
[
-4.512858867645264,
4.735086917877197,
-1.0804829597473145
],
[
1.5297939777374268,
-1.0804829597473145,
9.026477813720703
]
] | true
| null | null | null | null | null | 1.572581
| 0.658847
| null |
CO_2446766865160297864247255
|
2446766865160297864247255905015359264377987292140205702557356404466215669180614055052581871320869298074805443454321346016029771377250399829290819065104613
|
2297318823479045988894234731231645684253475272862483490101888263816955095895473307670229515737111835664702274130038308558467494891622172874257094169287625
|
[
[
6.654181957244873,
0,
0
],
[
-2.477854013442993,
4.4940009117126465,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
4.0598859786987305,
1.6808569431304932,
4.240440845489502
],
[
4.64387321472168,
1.4033010005950928,
9.057987213134766
],
[
1.8500839471817017,
2.5991220474243164,
2.9598450660705566
],
[
2.2494590282440186,
2.8406929969787598,
7.861224174499512
],
[
-0.011766999959945679,
0.5174229741096497,
3.0628130435943604
],
[
0.4120340049266815,
0.2938480079174042,
7.757627010345459
],
[
-0.2915300130844116,
3.850339889526367,
4.326550006866455
],
[
-0.04077500104904175,
3.5600810050964355,
9.27298355102539
],
[
1.0724600553512573,
1.2322200536727905,
0.49282899498939514
],
[
1.1824699640274048,
1.842782974243164,
5.641272068023682
],
[
3.478019952774048,
0.49126699566841125,
1.7832419872283936
],
[
3.2186191082000732,
0.2702380120754242,
6.820100784301758
],
[
-1.2533479928970337,
2.7644710540771484,
2.0145349502563477
],
[
5.306876182556152,
2.354978084564209,
6.632113933563232
],
[
3.1091439723968506,
3.4258790016174316,
0.677964985370636
],
[
3.10186505317688,
4.0635762214660645,
5.459807872772217
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_7_341_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8806/MD_5208892931818053105188806.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 341, "hash": "5208892931818053105188806119867268664892164732469006324390873459894315267805870786614760674467402123013506689863411287413490896633990068783250297934715696", "id": "MD_5208892931818053105188806"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016278966337258202571245
|
10162789663372582025712458141626256452817777134431183842663936380539542419523322798263052444975239807733389978497599615076275495597688224999822254842692745
| 2025-04-16T21:30:02
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -97.168312
|
[
[
0.6726353764533997,
0.062485791742801666,
-0.43472450971603394
],
[
0.23291684687137604,
-0.11451329290866852,
0.3741823136806488
],
[
-0.20138968527317047,
-0.6498017311096191,
0.02755456045269966
],
[
-1.201408863067627,
0.10176011919975281,
0.11227419972419739
],
[
0.08928041160106659,
-0.12796205282211304,
-0.39062419533729553
],
[
0.8437506556510925,
-0.02744540013372898,
0.001470710034482181
],
[
-0.9236963987350464,
0.065196692943573,
-0.45827290415763855
],
[
-0.04410390183329582,
0.1628999561071396,
0.5270373821258545
],
[
1.240860104560852,
0.18639801442623138,
-0.3716662526130676
],
[
0.020628269761800766,
0.6409123539924622,
0.7207716703414917
],
[
0.6913979053497314,
0.18714125454425812,
-0.0314396396279335
],
[
0.583012580871582,
-0.3311000466346741,
-0.07272110134363174
],
[
-0.6344835162162781,
-0.06870388239622116,
-0.3719879388809204
],
[
0.28910884261131287,
0.24993908405303955,
0.32841479778289795
],
[
0.34633153676986694,
-0.03806614875793457,
-0.7778846025466919
],
[
0.5775825381278992,
-0.22351855039596558,
0.8587425947189331
],
[
-1.1710373163223267,
-0.03958575055003166,
-0.21634964644908905
],
[
-0.1951892226934433,
0.20470306277275085,
0.1405331939458847
],
[
-1.108985185623169,
0.27238667011260986,
-0.06578735262155533
],
[
-0.7194360494613647,
0.5205643177032471,
-0.15002304315567017
],
[
0.3270096778869629,
0.14720235764980316,
-0.2600480318069458
],
[
0.16790202260017395,
0.18608324229717255,
0.2747128903865814
],
[
-0.22347195446491241,
0.5696386098861694,
-0.4608212113380432
],
[
-0.14041173458099365,
0.11149927228689194,
0.3032415211200714
],
[
0.16039885580539703,
-0.377839595079422,
-0.10565052926540375
],
[
-0.3753993511199951,
-0.6046898365020752,
0.39380136132240295
],
[
0.9433500170707703,
-0.19988073408603668,
-0.2663443088531494
],
[
0.13833124935626984,
-0.11033567041158676,
0.26921898126602173
],
[
-1.153669834136963,
-0.1845466047525406,
-0.01917055994272232
],
[
-0.44498366117477417,
-0.5422260165214539,
0.4209499657154083
],
[
-0.1756581962108612,
0.06529548019170761,
-0.17093977332115173
],
[
1.3890597820281982,
-0.0939381793141365,
-0.12856419384479523
]
] |
[
[
33.68431854248047,
1.6039409637451172,
0.23790599405765533
],
[
1.6039409637451172,
-24.672367095947266,
-0.14018100500106812
],
[
0.23790599405765533,
-0.14018100500106812,
-25.516082763671875
]
] | true
| null | null | null | null | null | 1.398156
| 0.765735
| null |
CO_9646781358791329888555074
|
9646781358791329888555074507442324878600116501784754243219244891806693838322438240780321407710173618552702242289793698878613038213723400870941968603947998
|
7768921403135449832230687429450653055373383405308872895398874826929944942337067154674044362656678667375033620320725140147789075988538273201353530844165304
|
[
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
1.6550309658050537,
0,
5.516769886016846
]
] |
[
[
2.342525005340576,
2.761101007461548,
1.7414360046386719
],
[
3.0353078842163086,
2.4538791179656982,
4.356584072113037
],
[
2.500731945037842,
8.130741119384766,
1.676677942276001
],
[
2.8678200244903564,
7.979063987731934,
4.595486164093018
],
[
7.789209842681885,
2.4660069942474365,
1.4963730573654175
],
[
8.320648193359375,
2.9244608879089355,
4.242456912994385
],
[
7.931166172027588,
8.063088417053223,
1.7518290281295776
],
[
8.146980285644531,
8.080524444580078,
4.541076183319092
],
[
2.3105831146240234,
0.13261400163173676,
0.28029298782348633
],
[
2.8833229541778564,
10.451383590698242,
2.9495890140533447
],
[
2.457824945449829,
5.419050216674805,
0.5415710210800171
],
[
2.9338669776916504,
5.497998237609863,
3.3411190509796143
],
[
7.839406967163086,
10.580023765563965,
0.3556390106678009
],
[
8.189467430114746,
10.699299812316895,
3.159212112426758
],
[
7.78011417388916,
5.264307975769043,
0.5051270127296448
],
[
8.277360916137695,
5.631834983825684,
3.107649087905884
],
[
10.505186080932617,
10.638879776000977,
0.22658699750900269
],
[
10.912951469421387,
10.588981628417969,
3.03519606590271
],
[
10.584111213684082,
5.21863317489624,
0.31073299050331116
],
[
11.02699089050293,
5.265780925750732,
3.146354913711548
],
[
5.0164618492126465,
10.569901466369629,
0.23733900487422943
],
[
5.51432991027832,
0.18047699332237244,
2.9840381145477295
],
[
5.1310930252075195,
5.005644798278809,
0.20624400675296783
],
[
5.60418176651001,
5.535671234130859,
2.9047648906707764
],
[
10.403984069824219,
2.714798927307129,
1.6002310514450073
],
[
11.098411560058594,
2.8322150707244873,
4.329113006591797
],
[
10.500664710998535,
7.867720127105713,
1.8771250247955322
],
[
10.866820335388184,
8.095850944519043,
4.630143165588379
],
[
5.224792957305908,
2.80558705329895,
1.8984110355377197
],
[
5.713944911956787,
2.7343239784240723,
4.612852096557617
],
[
5.2392778396606445,
8.170387268066406,
1.8910449743270874
],
[
5.413743019104004,
8.16672134399414,
4.702486038208008
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_10_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016316996786271078415352
|
10163169967862710784153527102182595402138578608655509211456008854888807206747587638067443650780963816276930400474796103832352819060075633435167494829010370
| 2025-04-16T18:16:02
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.702614
|
[
[
-1.3436487913131714,
-0.33431577682495117,
-0.06018514186143875
],
[
-1.2946124076843262,
-0.15174643695354462,
0.10443013161420822
],
[
-1.621192216873169,
-0.40620461106300354,
0.06351713836193085
],
[
-1.3737473487854004,
-0.25452104210853577,
-0.15369495749473572
],
[
0.0011512800119817257,
-0.1816951483488083,
-0.11473491042852402
],
[
-0.18759992718696594,
-0.1298498660326004,
0.1300273984670639
],
[
0.040621381253004074,
-0.04246177896857262,
-0.005604890175163746
],
[
-0.0315890796482563,
-0.12818008661270142,
-0.05407397076487541
],
[
-0.020760539919137955,
0.20212441682815552,
0.09568922966718674
],
[
-0.0055304099805653095,
-0.03203539922833443,
-0.02424382045865059
],
[
0.023849379271268845,
0.024481449276208878,
0.03700188174843788
],
[
0.08428478240966797,
0.3447955548763275,
-0.057373158633708954
],
[
1.3880258798599243,
0.39903926849365234,
0.021065760403871536
],
[
1.3950159549713135,
0.15540926158428192,
0.08065851032733917
],
[
1.533961296081543,
0.3166455328464508,
-0.16205094754695892
],
[
1.411693811416626,
0.2185966670513153,
0.09970016777515411
]
] |
[
[
17.28645133972168,
4.501890182495117,
-0.0013490000274032354
],
[
4.501890182495117,
18.997299194335938,
-0.02114900015294552
],
[
-0.0013490000274032354,
-0.02114900015294552,
19.331722259521484
]
] | true
| null | null | null | null | null | 1.672513
| 0.811433
| null |
CO_1263840465410783362404172
|
12638404654107833624041727612436790179339141016544711964397122171687033073973253834783302645752186912322851604581716163898104209807105098807974994317285595
|
11126908897452622469637017209353863451395542762880146025398878899722507355019647098979246452046458048984389461402310937374341815191347356586228805067621328
|
[
[
6.618075847625732,
1.985422968864441,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
0.29509198665618896,
6.6928510665893555,
0.002471999963745475
],
[
0.29939699172973633,
6.666412830352783,
3.2931020259857178
],
[
0.31165099143981934,
3.4284911155700684,
6.59981107711792
],
[
0.29517799615859985,
3.3975260257720947,
3.3445520401000977
],
[
3.2453579902648926,
6.608234882354736,
0.02893799915909767
],
[
3.257040023803711,
6.62110710144043,
3.2738759517669678
],
[
3.2458980083465576,
3.2788350582122803,
6.61044979095459
],
[
3.2340478897094727,
3.264730930328369,
3.323923110961914
],
[
1.694700002670288,
1.684370994567871,
1.6440130472183228
],
[
1.7094759941101074,
1.6630229949951172,
4.966591835021973
],
[
1.7296459674835205,
4.974009990692139,
1.6598260402679443
],
[
1.7452499866485596,
4.98917293548584,
4.963305950164795
],
[
4.680760860443115,
1.579138994216919,
1.6408979892730713
],
[
4.666048049926758,
1.573644995689392,
4.957983016967773
],
[
4.657344818115234,
4.844910144805908,
1.6841609477996826
],
[
4.641565799713135,
4.914299964904785,
4.9507060050964355
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_6_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054220457722603670959017
|
10542204577226036709590174349420658036139354819448366662919104471821034009150573215168589537942390099556329684267395155805752656831965811501803246541343869
| 2025-04-16T20:40:51
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.242668
|
[
[
-1.5833405256271362,
0.387318879365921,
-0.14727237820625305
],
[
-1.1086030006408691,
0.2612583339214325,
-0.0443047396838665
],
[
-2.0183820724487305,
0.34004440903663635,
0.28308194875717163
],
[
-1.7555114030838013,
0.33745238184928894,
-0.1281328946352005
],
[
0.7976021766662598,
-0.22766780853271484,
-0.5131175518035889
],
[
0.5249378681182861,
0.13356800377368927,
0.31447556614875793
],
[
0.7604146003723145,
0.06940396875143051,
0.15646550059318542
],
[
0.475694477558136,
-0.1377294510602951,
-0.08571834117174149
],
[
-0.7465415596961975,
0.15412506461143494,
0.11639565974473953
],
[
-0.541713535785675,
-0.6152024865150452,
-0.09719088673591614
],
[
-0.7966184020042419,
-0.13291195034980774,
0.14966726303100586
],
[
-0.5747259855270386,
0.47595924139022827,
-0.07249563187360764
],
[
1.8358991146087646,
-0.3011539578437805,
-0.06606443971395493
],
[
1.7391152381896973,
-0.4832315146923065,
-0.0635259672999382
],
[
1.7026008367538452,
-0.22821882367134094,
-0.20505818724632263
],
[
1.2890114784240723,
-0.033212389796972275,
0.40270957350730896
]
] |
[
[
20.875898361206055,
-4.835628986358643,
-0.16682100296020508
],
[
-4.835628986358643,
21.444721221923828,
0.06819900125265121
],
[
-0.16682100296020508,
0.06819800287485123,
21.041133880615234
]
] | true
| null | null | null | null | null | 2.066309
| 1.214691
| null |
CO_6331660202731676212643822
|
6331660202731676212643822549080410478798005428834759874401427732744193655889858094714882089200982734750200690013249172629476484044305762279292956368976769
|
7011732486523086798298113135958798965137868579518216290813808496660990045941459592752082551210108390033206912172434362188785166500414852092628115022306822
|
[
[
6.618075847625732,
-1.985422968864441,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
0.307543009519577,
6.482770919799805,
0.005747999995946884
],
[
0.27299201488494873,
6.495759963989258,
3.324312925338745
],
[
0.3673740029335022,
3.251283884048462,
6.576758861541748
],
[
0.3371390104293823,
3.2343950271606445,
3.32584810256958
],
[
3.1956539154052734,
0.038447000086307526,
0.05003400146961212
],
[
3.1871769428253174,
0.03550200164318085,
3.275947093963623
],
[
3.201262950897217,
3.339231014251709,
6.60472297668457
],
[
3.200439929962158,
3.3292739391326904,
3.317958116531372
],
[
1.732177972793579,
1.6241140365600586,
1.6474679708480835
],
[
1.7621840238571167,
1.6437859535217285,
4.968164920806885
],
[
1.7842789888381958,
4.943515777587891,
1.6543179750442505
],
[
1.8020169734954834,
4.938708782196045,
4.959281921386719
],
[
4.630725860595703,
1.7677960395812988,
1.661620020866394
],
[
4.622095108032227,
1.7397509813308716,
4.979597091674805
],
[
4.636888027191162,
5.019299030303955,
1.6827640533447266
],
[
4.668508052825928,
5.060973167419434,
4.910062789916992
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_7_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054419479463439230171683
|
10544194794634392301716832581633507953079706418346011605992735672742350417767010953769058213269357881071335109799897148818311249291554423098358965344521641
| 2025-04-16T21:14:40
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| 44.637897
|
[
[
-0.7229414582252502,
0.8814345598220825,
-1.0826935768127441
],
[
0.6277791857719421,
-0.7575166821479797,
-0.9835439324378967
],
[
-2.4626433849334717,
1.3034394979476929,
-1.7432799339294434
],
[
2.40622615814209,
-1.0364199876785278,
-1.5221168994903564
],
[
0.2529001235961914,
-2.1268324851989746,
-0.05340825021266937
],
[
-0.6798874735832214,
1.9338700771331787,
0.3131062686443329
],
[
2.1235785484313965,
1.4290989637374878,
0.38707438111305237
],
[
-2.2711684703826904,
-1.0067472457885742,
1.0472325086593628
],
[
-0.6867556571960449,
0.7372874617576599,
1.5106947422027588
],
[
0.8769184947013855,
-0.984968364238739,
1.4734400510787964
],
[
-1.5481915473937988,
0.4972594380378723,
1.3172649145126343
],
[
1.5326818227767944,
-0.7832980155944824,
1.3301572799682617
],
[
0.07634005695581436,
-0.00047018000623211265,
-1.644721508026123
],
[
0.44258078932762146,
-0.1213269904255867,
-1.163405418395996
],
[
2.707733154296875,
-2.381301164627075,
0.07860533148050308
],
[
-2.6750853061676025,
2.4162912368774414,
0.7357380986213684
]
] |
[
[
242.7122039794922,
-1.2252060174942017,
-0.2066659927368164
],
[
-1.2252060174942017,
241.08657836914062,
-0.6610550284385681
],
[
-0.20666499435901642,
-0.6610540151596069,
598.7886352539062
]
] | true
| null | null | null | null | null | 3.679111
| 2.314081
| null |
CO_4758854266350355121808097
|
4758854266350355121808097237978704099424853462167812535507293016818301634216159913404464360547406243092480141269375216502088651592497961315985657044742915
|
3590347400421321264512018194451241936613771649097723970895985109732229792336815977478456045319190041250391628767535420597886916185196896701733294917339846
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
6.8303680419921875
]
] |
[
[
1.4481079578399658,
-0.8339419960975647,
4.159458160400391
],
[
1.4979759454727173,
-0.8777580261230469,
2.1394269466400146
],
[
2.8501551151275635,
1.7405389547348022,
4.1596999168396
],
[
3.007775068283081,
1.6609150171279907,
2.144098997116089
],
[
2.9476358890533447,
-3.468696117401123,
4.199817180633545
],
[
2.929305076599121,
-3.3303658962249756,
2.1780340671539307
],
[
4.488406181335449,
-0.7868490219116211,
4.225152015686035
],
[
4.33010721206665,
-0.8920530080795288,
2.204479932785034
],
[
1.4527770280838013,
0.865401029586792,
0.7905589938163757
],
[
1.4894959926605225,
0.820127010345459,
5.6010589599609375
],
[
2.886497974395752,
3.4038150310516357,
0.7911829948425293
],
[
2.990183115005493,
3.386902093887329,
5.601923942565918
],
[
2.9447689056396484,
-1.7011159658432007,
0.6999210119247437
],
[
2.944873094558716,
-1.6986099481582642,
5.503904819488525
],
[
4.485194206237793,
0.7754279971122742,
0.7637069821357727
],
[
4.316567897796631,
0.9362630248069763,
5.577448844909668
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_5_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016615673555610119983305
|
10166156735556101199833055634116544367842041432218781205689822471255531049549900118231260009150030799284188115953417208189236920927287227969020047402934275
| 2025-04-16T16:10:10
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -98.164467
|
[
[
0.0200535599142313,
-0.9932246208190918,
0.0519857294857502
],
[
-0.06461075693368912,
-1.1310468912124634,
0.18160368502140045
],
[
0.0017949299653992057,
0.5622336864471436,
0.22694295644760132
],
[
0.038931261748075485,
0.7211909294128418,
-0.08994229137897491
],
[
0.012286639772355556,
-1.1365084648132324,
0.18350408971309662
],
[
0.04444665089249611,
-1.020740270614624,
0.08625592291355133
],
[
0.01633444055914879,
0.6864140033721924,
0.036766860634088516
],
[
-0.018261419609189034,
0.5048261284828186,
0.13359244167804718
],
[
0.04219711944460869,
-0.4862600862979889,
-0.1906726062297821
],
[
-0.020054109394550323,
-0.7830532789230347,
0.0611751489341259
],
[
0.014318940229713917,
1.0161617994308472,
-0.11504510790109634
],
[
-0.05287979915738106,
1.114480972290039,
-0.15051427483558655
],
[
0.06426733732223511,
-0.6888189315795898,
0.01012497954070568
],
[
0.0752112865447998,
-0.5628583431243896,
-0.15011030435562134
],
[
-0.015125869773328304,
1.0954163074493408,
-0.15729577839374542
],
[
0.01889880932867527,
1.0842620134353638,
-0.14991581439971924
],
[
0.0010204400168731809,
-1.127610683441162,
0.18557468056678772
],
[
-0.06571003049612045,
-1.1672844886779785,
0.1900126338005066
],
[
-0.07950084656476974,
0.5971744656562805,
0.16723431646823883
],
[
0.06634274870157242,
0.6511669158935547,
0.042096611112356186
],
[
-0.03130900859832764,
-1.0281157493591309,
0.11505051702260971
],
[
0.043989378958940506,
-1.0197054147720337,
0.10636782646179199
],
[
0.0585341602563858,
0.644329309463501,
0.004513709805905819
],
[
-0.04224184900522232,
0.5843979120254517,
0.1281418353319168
],
[
-0.04196939989924431,
-0.696003258228302,
-0.09161127358675003
],
[
0.05378621071577072,
-0.48147302865982056,
-0.1239643469452858
],
[
-0.003856919938698411,
1.10978364944458,
-0.17070910334587097
],
[
-0.0367608405649662,
1.176189661026001,
-0.16502270102500916
],
[
-0.0021957599092274904,
-0.6445862650871277,
-0.09055296331644058
],
[
-0.10991769284009933,
-0.7080130577087402,
-0.05395352840423584
],
[
-0.021006150171160698,
1.048121452331543,
-0.1175357773900032
],
[
0.03293770179152489,
1.0792909860610962,
-0.0940389484167099
]
] |
[
[
25.80087661743164,
-0.11686400324106216,
-0.014188000001013279
],
[
-0.11686500161886215,
39.16080856323242,
-8.849942207336426
],
[
-0.014188000001013279,
-8.849942207336426,
29.62221336364746
]
] | true
| null | null | null | null | null | 1.188279
| 0.866909
| null |
CO_8260321248919935164275095
|
8260321248919935164275095661159481771738079306529566394274280120252989017071936017229530633461183247309130836693359795109575807045380741718374229907363270
|
12387837391291182079354994817537504409953842001922644124411867953937956221819238823806313358133129992199946488327147304214494444128902259490524057283344443
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
-2.5027730464935303
],
[
0,
0,
8.342576026916504
]
] |
[
[
8.332387924194336,
0.3136169910430908,
8.22964096069336
],
[
0.016699999570846558,
0.31562599539756775,
4.046811103820801
],
[
8.338324546813965,
4.0400919914245605,
0.012357999570667744
],
[
0.0009519999730400741,
4.029430866241455,
4.207347869873047
],
[
4.171156883239746,
0.3306800127029419,
8.214644432067871
],
[
4.167332172393799,
0.31393998861312866,
4.0543060302734375
],
[
4.173525810241699,
4.030261993408203,
0.02495099976658821
],
[
4.173573017120361,
4.03853702545166,
4.190486907958984
],
[
8.335371017456055,
2.2148349285125732,
2.0717670917510986
],
[
8.338258743286133,
2.2261250019073486,
6.225931167602539
],
[
8.337328910827637,
5.93848991394043,
2.2100870609283447
],
[
0.02098499983549118,
5.938666820526123,
6.375590801239014
],
[
4.16314697265625,
2.2235100269317627,
2.0584559440612793
],
[
4.169812202453613,
2.227489948272705,
6.234823226928711
],
[
4.17582893371582,
5.936312198638916,
2.2047219276428223
],
[
4.1613969802856445,
5.9424519538879395,
6.387199878692627
],
[
2.0871760845184326,
0.31769099831581116,
1.940161943435669
],
[
2.0946500301361084,
0.32887399196624756,
6.140625953674316
],
[
2.0842220783233643,
4.03251314163208,
2.103637933731079
],
[
2.0832130908966064,
4.027609825134277,
6.281859874725342
],
[
6.2516069412231445,
0.3147599995136261,
1.9709149599075317
],
[
6.249022006988525,
0.31533101201057434,
6.140708923339844
],
[
6.252325057983398,
4.029204845428467,
2.1164019107818604
],
[
6.2569260597229,
4.048450946807861,
6.274066925048828
],
[
2.0777180194854736,
2.233812093734741,
-0.0221599992364645
],
[
2.0858991146087646,
2.209265947341919,
4.143832206726074
],
[
2.0881080627441406,
5.9396138191223145,
0.1345140039920807
],
[
2.094425916671753,
5.9220051765441895,
4.289477825164795
],
[
6.261682033538818,
2.2291369438171387,
-0.022105999290943146
],
[
6.265273094177246,
2.2235751152038574,
4.151907920837402
],
[
6.261703968048096,
5.938776969909668,
0.12082800269126892
],
[
6.253757953643799,
5.940223217010498,
4.2822651863098145
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_9_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016686609850597903956122
|
10166866098505979039561221687410160087800530456427065020003324469833299796540379772941963905522514265057765855438557314034411838015985245784211088268623458
| 2025-04-16T16:56:41
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.772846
|
[
[
0.11741270124912262,
-0.3986227512359619,
-0.1821220964193344
],
[
-0.18565553426742554,
-0.015452420338988304,
-0.4090835750102997
],
[
0.09470047056674957,
-0.20147545635700226,
-0.1586170792579651
],
[
0.2968015670776367,
0.22042828798294067,
-0.1702151745557785
],
[
-0.2365957647562027,
0.0434434600174427,
-0.1284172534942627
],
[
-0.5053352117538452,
0.15636920928955078,
-0.3844369053840637
],
[
0.13433246314525604,
-0.08353228121995926,
-0.023706799373030663
],
[
0.14879880845546722,
-0.11113446950912476,
-0.16966992616653442
],
[
0.26054754853248596,
0.15029223263263702,
0.22794465720653534
],
[
-0.052322499454021454,
0.49929580092430115,
0.15658727288246155
],
[
-0.16140368580818176,
0.04172908142209053,
0.31960025429725647
],
[
0.05491938069462776,
-0.06623364239931107,
0.08339990675449371
],
[
-0.0146223995834589,
0.24417847394943237,
0.2676762044429779
],
[
0.08714675903320312,
-0.07700774073600769,
0.18128249049186707
],
[
-0.017795659601688385,
-0.039867740124464035,
0.2787339687347412
],
[
-0.020974380895495415,
-0.36236512660980225,
0.11060600727796555
]
] |
[
[
-12.537772178649902,
0.4259200096130371,
-0.17114600539207458
],
[
0.4259200096130371,
-12.1027250289917,
1.5091450214385986
],
[
-0.17114600539207458,
1.5091450214385986,
-10.780746459960938
]
] | true
| null | null | null | null | null | 0.653916
| 0.346552
| null |
CO_1320225833797035105191878
|
13202258337970351051918783087170672013922625163693134749122349847307565910647379434308372642108523835632823746042364516015247042410417954333938014006446894
|
5467838088533946552871629729086691561800000920456486642062464246008525110140579118072570438519073581446927619992776116278182056588513242087714174475745621
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
8.603499412536621
]
] |
[
[
0.03589100018143654,
0.05051499977707863,
8.4093656539917
],
[
0.030486999079585075,
6.432891845703125,
3.3327319622039795
],
[
6.479818820953369,
3.4706270694732666,
8.578607559204102
],
[
6.575317859649658,
3.4394609928131104,
3.593549966812134
],
[
3.3322930335998535,
6.48623514175415,
8.55608081817627
],
[
3.433595895767212,
0.15330299735069275,
3.236217975616455
],
[
3.365225076675415,
3.3801920413970947,
0.044071000069379807
],
[
3.153541088104248,
3.117400884628296,
3.521989107131958
],
[
1.539613962173462,
1.6655369997024536,
1.4613579511642456
],
[
1.5082509517669678,
1.2788280248641968,
5.050882816314697
],
[
1.6682419776916504,
4.910137176513672,
1.5840400457382202
],
[
1.9169269800186157,
5.11267614364624,
4.978867053985596
],
[
5.032796859741211,
1.5812619924545288,
1.455340027809143
],
[
5.12527322769165,
1.588191032409668,
4.948676109313965
],
[
4.979515075683594,
5.009496212005615,
1.6410349607467651
],
[
4.767819881439209,
5.267852783203125,
5.126139163970947
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_4_12"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1054620140306336205215012
|
10546201403063362052150122763254948154987299072067228387838506399724491388818105394832504959434398822737558841859844824690213547779850164748351893283915008
| 2025-04-16T15:43:54
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -19.09268
|
[
[
-1.9385030269622803,
-0.47962456941604614,
1.9459750652313232
],
[
-2.0915348529815674,
0.19697077572345734,
3.9239823818206787
],
[
-1.8443084955215454,
0.24886928498744965,
-3.078115701675415
],
[
0.05944567173719406,
-0.6553394198417664,
1.5029218196868896
],
[
-2.937333822250366,
-0.27269816398620605,
4.076728343963623
],
[
-0.45482590794563293,
1.8783345222473145,
-1.147788166999817
],
[
0.2085205614566803,
0.4990776777267456,
0.7775565981864929
],
[
2.4312310218811035,
0.7915749549865723,
0.7273064851760864
],
[
-0.7860873341560364,
1.6541962623596191,
-0.725562572479248
],
[
1.9369139671325684,
1.2174756526947021,
1.1699564456939697
],
[
4.403804779052734,
-0.7519137859344482,
-3.2659459114074707
],
[
0.6454073786735535,
-3.556415557861328,
0.979730486869812
],
[
-0.0006712700123898685,
-2.0212674140930176,
-3.1136415004730225
],
[
-0.8999714851379395,
-1.5888885259628296,
0.9025726318359375
],
[
-2.1215319633483887,
1.5750864744186401,
-2.0719947814941406
],
[
3.3894765377044678,
1.264642357826233,
-2.603386878967285
]
] |
[
[
188.96969604492188,
3.3989479541778564,
-2.436469078063965
],
[
3.3989479541778564,
188.7333526611328,
3.1950900554656982
],
[
-2.436469078063965,
3.1950900554656982,
193.42355346679688
]
] | true
| null | null | null | null | null | 5.534011
| 3.171544
| null |
CO_3353759908177801524522398
|
3353759908177801524522398619692209160459605689777055542383413537107548121012246497876767838168652966284788423507194798235350397270743978384367880949890522
|
6883828331721891594460367638734420138842918295076067187470579310990651771644181551679579900154985104202769148251063084958039378466026052391209869617153498
|
[
[
6.618075847625732,
0,
0
],
[
0,
4.63265323638916,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
0.9388599991798401,
1.315835952758789,
5.230246067047119
],
[
6.5919880867004395,
0.20103999972343445,
2.8533968925476074
],
[
0.060304999351501465,
2.430738925933838,
1.3407360315322876
],
[
5.798638820648193,
2.558924913406372,
3.6737139225006104
],
[
3.284782886505127,
0.1357479989528656,
6.135419845581055
],
[
4.093524932861328,
3.638443946838379,
1.9944900274276733
],
[
2.4951400756835938,
2.400437116622925,
0.4004940092563629
],
[
3.2449679374694824,
2.525291919708252,
4.647688865661621
],
[
1.769461989402771,
2.4921770095825195,
2.884018898010254
],
[
0.6783260107040405,
3.6222760677337646,
5.352203845977783
],
[
1.5600529909133911,
0.13011200726032257,
1.225376009941101
],
[
2.44185209274292,
0.2357490062713623,
3.6321659088134766
],
[
4.1820149421691895,
1.3575299978256226,
2.316438913345337
],
[
5.080259799957275,
2.488481044769287,
6.170648097991943
],
[
5.803774833679199,
0.1343030035495758,
0.4849269986152649
],
[
4.9206647872924805,
0.14340700209140778,
4.602640151977539
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_3_1364_1",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_3_1364_5",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_3_1364_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1016795815479500921976901
|
10167958154795009219769014267122623757678901407584501282896349580606854397682313693553634472691453695847147509138843650526491352684375762865847238848088134
| 2025-04-16T21:22:14
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.567707
|
[
[
0.08118157833814621,
-2.4999756813049316,
-0.4331890046596527
],
[
0.3482317626476288,
-1.6709983348846436,
0.11661066859960556
],
[
-0.6265206933021545,
1.1404979228973389,
1.5239583253860474
],
[
1.3154160976409912,
0.01769375056028366,
-1.5999271869659424
],
[
0.34479475021362305,
-2.4791243076324463,
0.09724827110767365
],
[
-0.22107602655887604,
-5.547392845153809,
-0.13663899898529053
],
[
0.8961063623428345,
0.9224894642829895,
0.2342558354139328
],
[
-0.2157750278711319,
1.78081214427948,
-0.41625818610191345
],
[
-0.6187564730644226,
-1.5573819875717163,
0.6556553244590759
],
[
-0.8457488417625427,
-0.6135481595993042,
-1.0355422496795654
],
[
-0.38873130083084106,
3.4501428604125977,
0.2275732308626175
],
[
-0.3816962242126465,
3.052137613296509,
0.48003730177879333
],
[
0.6710197925567627,
0.4371344745159149,
-0.1506042778491974
],
[
-0.9300491809844971,
-1.9654923677444458,
0.38090336322784424
],
[
0.7422345280647278,
2.3306567668914795,
-0.7458534836769104
],
[
-0.17069098353385925,
3.2024850845336914,
0.8017603754997253
]
] |
[
[
33.454978942871094,
0.6785410046577454,
-0.8944410085678101
],
[
0.6785410046577454,
37.286529541015625,
1.2511940002441406
],
[
-0.8944410085678101,
1.2511940002441406,
34.723243713378906
]
] | true
| null | null | null | null | null | 5.553477
| 2.392514
| null |
CO_1156708442648167881525054
|
11567084426481678815250541008284799234567452457247888681319983156428570056850492773870977471581864501935254032386520877422682884034744362266808641228215468
|
8979269552683684860376488375064098484985308514578171861105774193560575268661614997318229805586343700773489985931889899613254837143796224133601717900152479
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
1.985422968864441
],
[
0,
0,
6.618075847625732
]
] |
[
[
6.540722846984863,
0.3020640015602112,
6.66594123840332
],
[
0.023824000731110573,
0.34652701020240784,
3.3051350116729736
],
[
0.05239199846982956,
3.3079419136047363,
6.37913179397583
],
[
6.577682971954346,
3.3062500953674316,
3.509136915206909
],
[
3.3841099739074707,
0.36985400319099426,
6.7098541259765625
],
[
3.3101749420166016,
0.6834250092506409,
3.243943929672241
],
[
3.294827938079834,
3.1310079097747803,
6.617653846740723
],
[
3.269087076187134,
3.124682903289795,
3.3114259243011475
],
[
1.5391730070114136,
1.8276749849319458,
1.538290023803711
],
[
1.7026129961013794,
1.6226880550384521,
5.11851692199707
],
[
1.6258219480514526,
4.423241138458252,
1.6501209735870361
],
[
1.8614710569381714,
4.583057880401611,
4.8798089027404785
],
[
5.068813800811768,
1.770339012145996,
1.641402006149292
],
[
5.0505690574646,
1.820438027381897,
4.971792221069336
],
[
4.864154815673828,
4.499143123626709,
1.7545770406723022
],
[
4.779169082641602,
4.590120792388916,
4.88402795791626
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_8_13"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1055896230098303707392144
|
10558962300983037073921445534850936566532062807054538628552631758034503738798841859021480748617052579533350699944593363386337952033404965656998699282665941
| 2025-04-16T16:50:03
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.815838
|
[
[
-0.26420924067497253,
-0.5469574332237244,
0.707432746887207
],
[
-0.4150989055633545,
0.5384491682052612,
-0.6784283518791199
],
[
0.6524377465248108,
-0.4984660744667053,
0.04224846884608269
],
[
0.3783780038356781,
-0.3786648213863373,
-0.005716009996831417
],
[
-0.11901968717575073,
0.10614074766635895,
0.05614275857806206
],
[
-0.3749599754810333,
-0.5805600881576538,
0.06636220961809158
],
[
-0.13810883462429047,
-0.1451040357351303,
0.17832326889038086
],
[
0.7380421161651611,
0.6778191924095154,
-0.016238709911704063
],
[
0.49813616275787354,
-0.05448295176029205,
-0.4120022654533386
],
[
0.49230435490608215,
0.6532173156738281,
0.20187990367412567
],
[
-0.00741750979796052,
0.1200510784983635,
-0.37347790598869324
],
[
-0.7631582617759705,
-0.6228259801864624,
0.3326640725135803
],
[
-0.1832081526517868,
-0.017642440274357796,
-0.015080129727721214
],
[
-0.26046088337898254,
0.08334808051586151,
-0.3367408514022827
],
[
-0.23368580639362335,
0.665607750415802,
0.2526119351387024
]
] |
[
[
-3.598381996154785,
1.0048760175704956,
-1.208096981048584
],
[
1.0048760175704956,
-4.008195877075195,
-0.3612399995326996
],
[
-1.208096981048584,
-0.3612399995326996,
-3.314145088195801
]
] | true
| null | null | null | null | null | 1.039706
| 0.645016
| null |
CO_1022296313735064670278941
|
10222963137350646702789416340785306163859689117378099228341797960307487754629850386224447156324966560305941925419031000239210659212004991285798418462701868
|
2795862520966430382352012057580679600644145031849536793754029753274927343284823794595051817292000252914769360389498680705587036917281542041043580639336550
|
[
[
6.618076801300049,
0,
0
],
[
0,
6.618076801300049,
0
],
[
0,
0,
6.618076801300049
]
] |
[
[
0.07556699961423874,
0.02236500009894371,
3.2226810455322266
],
[
0.1022230014204979,
3.2237679958343506,
0.0017849999712780118
],
[
6.453115940093994,
3.5024619102478027,
3.465301036834717
],
[
3.2758240699768066,
0.20413799583911896,
0.1548209935426712
],
[
3.3279991149902344,
6.572751045227051,
3.255239963531494
],
[
3.4861090183258057,
3.4650650024414062,
6.5574259757995605
],
[
3.413567066192627,
3.4378581047058105,
3.3811469078063965
],
[
1.5109150409698486,
1.6155279874801636,
1.7036429643630981
],
[
1.5516730546951294,
1.585226058959961,
5.033428192138672
],
[
1.5897979736328125,
4.762879848480225,
1.6382770538330078
],
[
1.6315640211105347,
5.124698162078857,
5.206160068511963
],
[
5.144967079162598,
1.814926028251648,
1.6320619583129883
],
[
5.050969123840332,
1.5477149486541748,
5.00137186050415
],
[
5.124806880950928,
5.096406936645508,
1.574558973312378
],
[
5.136415958404541,
5.169879913330078,
5.132759094238281
]
] |
[
true,
true,
true
] |
Au15
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_vacancies_Vac_0_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1056026089955030213880422
|
10560260899550302138804229289022874709552914698086606617754399530285349026071114345998333289829195798522581760438499310001941239189852876146696857876445286
| 2025-04-16T20:12:06
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.828346
|
[
[
-0.251091331243515,
-0.5014278888702393,
0.6961314678192139
],
[
-0.3884512186050415,
0.5551674365997314,
-0.674656867980957
],
[
0.6326384544372559,
-0.4638391435146332,
0.04979252070188522
],
[
0.3844003975391388,
-0.3804047405719757,
-0.0048517100512981415
],
[
-0.11206485331058502,
0.10459067672491074,
0.061228130012750626
],
[
-0.3749971389770508,
-0.5713170766830444,
0.060276638716459274
],
[
-0.1329711228609085,
-0.13996374607086182,
0.18194344639778137
],
[
0.70245760679245,
0.6740486025810242,
0.008904349990189075
],
[
0.4863835275173187,
-0.0444723516702652,
-0.4150865972042084
],
[
0.4734944999217987,
0.6283861994743347,
0.19620217382907867
],
[
-0.014107040129601955,
0.09874311834573746,
-0.3765715956687927
],
[
-0.7550140023231506,
-0.6298192739486694,
0.35166922211647034
],
[
-0.17395778000354767,
-0.013972549699246883,
-0.03489312157034874
],
[
-0.2562066614627838,
0.05856822058558464,
-0.3254454731941223
],
[
-0.22046944499015808,
0.6256558895111084,
0.22535480558872223
]
] |
[
[
-3.683161973953247,
1.0017869472503662,
-1.1727490425109863
],
[
1.0017869472503662,
-4.073922157287598,
-0.34926700592041016
],
[
-1.1727490425109863,
-0.34926700592041016,
-3.406933069229126
]
] | true
| null | null | null | null | null | 1.044217
| 0.629964
| null |
CO_2118903523582323784577461
|
2118903523582323784577461534306387423103005982517300004250572299384086445988174821496837010404387106978089895360344976233592993801530133906010375630098877
|
558161987448601576094282646210807410080091355163782582614785711153039118550105986654201587016704043697904925446541029125565371394287517836455519730100966
|
[
[
6.618076801300049,
0,
0
],
[
0,
6.618076801300049,
0
],
[
0,
0,
6.618076801300049
]
] |
[
[
0.07611899822950363,
0.01669199950993061,
3.2219619750976562
],
[
0.10050900280475616,
3.2222108840942383,
6.617613792419434
],
[
6.452171802520752,
3.5000500679016113,
3.466810941696167
],
[
3.2749080657958984,
0.205035001039505,
0.15649299323558807
],
[
3.3271210193634033,
6.572432041168213,
3.253209114074707
],
[
3.4858438968658447,
3.463942050933838,
6.556552886962891
],
[
3.4148409366607666,
3.4383420944213867,
3.3812150955200195
],
[
1.512287974357605,
1.6157690286636353,
1.7018959522247314
],
[
1.552204966545105,
1.581699013710022,
5.033027172088623
],
[
1.5914440155029297,
4.763284206390381,
1.6374880075454712
],
[
1.631358027458191,
5.129446029663086,
5.209517955780029
],
[
5.144975185394287,
1.8150520324707031,
1.630208969116211
],
[
5.049441814422607,
1.5451740026474,
5.0036749839782715
],
[
5.125611782073975,
5.099760055541992,
1.5707050561904907
],
[
5.136674880981445,
5.1767802238464355,
5.138361930847168
]
] |
[
true,
true,
true
] |
Au15
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_vacancies_Vac_0_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1017097011739062045503853
|
10170970117390620455038532608715244631579042476859920673797440582091120303716380038702582266674888196176674573576991560933820575118574121446226050294852860
| 2025-04-16T21:12:08
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -91.03186
|
[
[
-0.8096539378166199,
-1.0567299127578735,
-0.3483089804649353
],
[
-0.5530780553817749,
-0.17972654104232788,
-0.41715362668037415
],
[
-0.29422688484191895,
-0.5033016204833984,
-0.5764456391334534
],
[
0.32347986102104187,
-1.439057469367981,
-0.9101510047912598
],
[
-0.5245584845542908,
-0.9642034769058228,
-1.0987709760665894
],
[
-0.4132637679576874,
-0.2574499845504761,
0.3190986216068268
],
[
0.04447317123413086,
-0.46290716528892517,
-0.2714221775531769
],
[
0.6483134627342224,
-0.3849140703678131,
-1.0348526239395142
],
[
-0.12440969049930573,
0.07583335041999817,
0.7829664349555969
],
[
-0.035713691264390945,
1.045813798904419,
0.778484046459198
],
[
-0.1693519800901413,
0.48150014877319336,
-0.04857373982667923
],
[
0.003326779929921031,
0.9487378597259521,
0.7702183127403259
],
[
-0.728858470916748,
1.1213996410369873,
1.2549556493759155
],
[
-0.08130437135696411,
0.03375682979822159,
-0.053282078355550766
],
[
-0.47703683376312256,
0.37963932752609253,
-0.2804355323314667
],
[
-0.8401167392730713,
0.3877301812171936,
-0.10823822021484375
],
[
0.369340181350708,
0.025837859138846397,
0.9167866706848145
],
[
0.4373800754547119,
0.5589995980262756,
0.031184380874037743
],
[
0.4908349812030792,
0.3240332305431366,
0.7894664406776428
],
[
-1.6455599069595337,
0.8067640662193298,
0.19892893731594086
],
[
1.0871251821517944,
0.3855322301387787,
0.03989261016249657
],
[
0.7848023772239685,
-0.6041133999824524,
-0.20785687863826752
],
[
0.31800779700279236,
0.8415109515190125,
-0.23530249297618866
],
[
1.0063495635986328,
-1.7960546016693115,
1.110625147819519
],
[
0.05815140902996063,
-0.14020101726055145,
-1.0278433561325073
],
[
0.28815120458602905,
0.019874300807714462,
0.5844600796699524
],
[
0.39778777956962585,
0.45298144221305847,
-0.6089939475059509
],
[
-0.08762470632791519,
-0.15578925609588623,
0.20115092396736145
],
[
0.2674848139286041,
-0.25292903184890747,
-0.43692532181739807
],
[
0.030703609809279442,
-0.45154210925102234,
0.4717978239059448
],
[
0.002126910025253892,
0.07426737993955612,
-0.2266523241996765
],
[
0.22684833407402039,
0.6850796937942505,
-0.3588308095932007
]
] |
[
[
4.094771862030029,
-2.29982590675354,
-2.3434391021728516
],
[
-2.29982590675354,
5.704973220825195,
2.7771599292755127
],
[
-2.3434391021728516,
2.7771599292755127,
3.7713420391082764
]
] | true
| null | null | null | null | null | 2.339239
| 0.969459
| null |
CO_6141936531020472345751804
|
6141936531020472345751804289271494575842288094444598197678485700838122819101155655126581757276088487244250438858276464155447720578321782412174442423183574
|
4497703782882937132331468344876688290507110213403804176517530412211105127438541165561573647478804675260995348767009427829003998114017443196572265051407016
|
[
[
10.845349311828613,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
8.342576026916504
]
] |
[
[
10.694267272949219,
0.07244899868965149,
0.08513399958610535
],
[
0.531682014465332,
8.212435722351074,
3.9937260150909424
],
[
10.383002281188965,
4.828420162200928,
0.16459700465202332
],
[
0.018761999905109406,
4.414388179779053,
4.527743816375732
],
[
4.44557523727417,
0.024330999702215195,
0.037356000393629074
],
[
4.2797160148620605,
0.2605710029602051,
4.096715927124023
],
[
4.385178089141846,
4.2209930419921875,
0.04286399856209755
],
[
3.861891984939575,
4.081690788269043,
4.226571083068848
],
[
10.452031135559082,
1.8990919589996338,
2.1057190895080566
],
[
10.536605834960938,
1.2957329750061035,
5.952353000640869
],
[
10.765851020812988,
6.224120140075684,
2.3634769916534424
],
[
0.2687230110168457,
6.230231761932373,
6.26938009262085
],
[
4.252010822296143,
1.9433259963989258,
1.7716399431228638
],
[
4.3438591957092285,
2.050081968307495,
6.406145095825195
],
[
4.457518100738525,
5.913349151611328,
2.1954760551452637
],
[
4.216646194458008,
6.573084831237793,
6.340293884277344
],
[
2.118942975997925,
0.015328999608755112,
1.5068279504776
],
[
2.084091901779175,
8.2682466506958,
6.589893817901611
],
[
1.5921159982681274,
4.060564994812012,
2.0499250888824463
],
[
2.462775945663452,
3.844796895980835,
6.426534175872803
],
[
6.127840042114258,
8.14989185333252,
2.085797071456909
],
[
6.295269966125488,
0.2514060139656067,
6.252077102661133
],
[
6.3354411125183105,
3.8449089527130127,
2.1620349884033203
],
[
5.940087795257568,
4.717442035675049,
5.921773910522461
],
[
1.2176820039749146,
2.4328160285949707,
0.0004970000009052455
],
[
2.045851945877075,
2.045909881591797,
3.732440948486328
],
[
2.137873888015747,
5.919186115264893,
0.188851997256279
],
[
2.431015968322754,
6.365904808044434,
3.995173931121826
],
[
6.4711737632751465,
2.1059420108795166,
0.09840500354766846
],
[
6.263845920562744,
2.3441009521484375,
4.300580024719238
],
[
6.47510290145874,
6.107144832611084,
0.12715600430965424
],
[
6.445222854614258,
6.420749187469482,
4.093749046325684
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_0_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1055926058925831202544133
|
10559260589258312025441331606702991439123559784302195535135668113925776981066563487848796397162168283806844858284143397328910159107151035101263221728961610
| 2025-04-16T17:16:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.004322
|
[
[
0.313961923122406,
-1.171176552772522,
-0.45268040895462036
],
[
-0.42351263761520386,
-0.09266836196184158,
-0.22128240764141083
],
[
0.11112009733915329,
-0.1535891443490982,
0.23073166608810425
],
[
0.21869933605194092,
0.13627353310585022,
-0.10122118890285492
],
[
0.38568150997161865,
-0.425414502620697,
0.12342166155576706
],
[
-0.8911259770393372,
-0.974442720413208,
0.1132575199007988
],
[
0.08221826702356339,
-0.40174272656440735,
0.21586106717586517
],
[
0.5186155438423157,
0.15944211184978485,
-0.20190347731113434
],
[
0.5242031812667847,
0.27135467529296875,
-0.2016749233007431
],
[
-0.37535274028778076,
0.442165344953537,
0.361761212348938
],
[
-0.13461443781852722,
-0.02618308924138546,
-0.11684142053127289
],
[
-0.8674752116203308,
0.01800088956952095,
-0.17820023000240326
],
[
0.14821979403495789,
1.5351916551589966,
-0.09576845169067383
],
[
-0.06079687178134918,
0.3627147674560547,
0.36056822538375854
],
[
-0.218862384557724,
-0.05766497179865837,
-0.11217865347862244
],
[
0.668785035610199,
0.37728795409202576,
0.27629554271698
]
] |
[
[
-11.543730735778809,
1.3477139472961426,
-1.3705389499664307
],
[
1.3477139472961426,
-12.035466194152832,
-1.5049469470977783
],
[
-1.3705389499664307,
-1.5049469470977783,
-11.747234344482422
]
] | true
| null | null | null | null | null | 1.545301
| 0.67586
| null |
CO_7882946256455877845368824
|
788294625645587784536882465692981040918712687630914874086888838726853971376088973490639673973212516334758785018610639441496773685750271620650638781777062
|
1364082901509309065634195827835725855081644639519116493959453023013459767321880680645841810382293012909148924100052246735235237641347246341014888913487360
|
[
[
6.618075847625732,
0,
0
],
[
0,
8.603499412536621,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
6.480186939239502,
8.436322212219238,
6.528143882751465
],
[
0.24809899926185608,
8.176068305969238,
3.150113105773926
],
[
6.453740119934082,
3.7126901149749756,
6.434544086456299
],
[
6.496922969818115,
3.656986951828003,
3.687782049179077
],
[
3.4753150939941406,
8.364482879638672,
6.496089935302734
],
[
3.5635900497436523,
0.28651800751686096,
3.0888431072235107
],
[
3.3525989055633545,
3.4653189182281494,
0.02201700024306774
],
[
2.9387660026550293,
3.0469601154327393,
3.4933149814605713
],
[
1.3868299722671509,
1.5690640211105347,
1.513219952583313
],
[
1.692188024520874,
1.0430400371551514,
4.924121856689453
],
[
1.5893980264663696,
4.803733825683594,
1.8173240423202515
],
[
2.015355110168457,
5.235030174255371,
4.938383102416992
],
[
5.146920204162598,
1.45209801197052,
1.4478540420532227
],
[
5.122413158416748,
1.5895969867706299,
4.861581802368164
],
[
5.003651142120361,
4.998219966888428,
1.8412669897079468
],
[
4.596711158752441,
5.682822227478027,
5.318083763122559
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_2_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4564667892543741534102730
|
4564667892543741534102730678047701285662292485812785706818783751405976452221015870794040416269267050769059801935049763755117090425505694149787148583542577
| 2025-04-16T20:36:09
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -71.098312
|
[
[
-0.521477222442627,
-0.42716363072395325,
0.787703275680542
],
[
0.22653652727603912,
-0.34995368123054504,
0.08242496103048325
],
[
-0.3629080653190613,
-0.1903384029865265,
-0.3124423325061798
],
[
-0.013051239773631096,
-0.0609942302107811,
-0.1541118621826172
],
[
-0.30144304037094116,
0.08046607673168182,
0.693233072757721
],
[
-0.28618401288986206,
-0.07723207026720047,
-0.012455129995942116
],
[
0.19626356661319733,
0.3085751235485077,
-0.00010894000297412276
],
[
-0.17121632397174835,
-0.08994059264659882,
-0.3570573031902313
],
[
-0.12536461651325226,
0.7792172431945801,
-0.11485923081636429
],
[
-0.6753067374229431,
0.47126951813697815,
-0.03502751886844635
],
[
0.8347538113594055,
-0.3279035687446594,
0.3246459364891052
],
[
1.0205748081207275,
-0.4231055974960327,
-0.3959727883338928
],
[
-0.07450010627508163,
0.2563290297985077,
0.3238948583602905
],
[
-0.07441609352827072,
-0.3618776202201843,
-0.17944581806659698
],
[
-0.39988359808921814,
0.35237517952919006,
-0.7840679883956909
],
[
-0.1520715057849884,
0.2927740216255188,
0.19816909730434418
],
[
0.15494142472743988,
-0.0665849819779396,
-0.27280813455581665
],
[
-0.057436320930719376,
-0.09342367202043533,
0.051915768533945084
],
[
0.048078738152980804,
0.3446633517742157,
-0.22675493359565735
],
[
-0.29754623770713806,
-0.2614389657974243,
0.2797333598136902
],
[
0.3798377215862274,
0.2825252115726471,
-0.541342556476593
],
[
-0.12795725464820862,
0.8828283548355103,
0.42390215396881104
],
[
0.16475656628608704,
-0.6981137990951538,
0.7021817564964294
],
[
0.6152173280715942,
-0.6228700876235962,
-0.48105406761169434
]
] |
[
[
-14.279311180114746,
-6.101447105407715,
-3.1656529903411865
],
[
-6.101447105407715,
-16.017608642578125,
2.6391289234161377
],
[
-3.1656529903411865,
2.6391289234161377,
-9.281755447387695
]
] | true
| null | null | null | null | null | 1.173621
| 0.622347
| null |
CO_9327312775065935948833099
|
9327312775065935948833099983493327722204627534277758618295583094229135984348212686371180443182210913890701423785471634274207851655755967034205558452946845
|
6475693235870419014473000583710515288725032113369251665766089144634805735911224974036558697864676449522525636332430908088238920738986200858862720852791934
|
[
[
7.336431980133057,
0,
0
],
[
2.417275905609131,
5.442897796630859,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
6.090837001800537,
1.3463280200958252,
4.788881778717041
],
[
5.9551591873168945,
2.0907700061798096,
12.55862808227539
],
[
5.2657790184021,
4.233497142791748,
4.057569980621338
],
[
3.086543083190918,
0.5101699829101562,
11.24754810333252
],
[
2.422916889190674,
1.8091700077056885,
4.124950885772705
],
[
1.556115984916687,
2.8460209369659424,
11.785518646240234
],
[
7.721317768096924,
3.6795730590820312,
5.2750630378723145
],
[
7.331037998199463,
4.725295066833496,
13.11951732635498
],
[
1.4784979820251465,
3.0876739025115967,
0.6085489988327026
],
[
1.704110026359558,
1.91041898727417,
6.930913925170898
],
[
3.237313985824585,
1.4474190473556519,
13.746752738952637
],
[
3.61517596244812,
0.27179598808288574,
6.2418532371521
],
[
4.592704772949219,
4.069807052612305,
13.79997444152832
],
[
6.291323184967041,
0.8056960105895996,
7.58265495300293
],
[
6.228261947631836,
0.591729998588562,
1.029919981956482
],
[
3.0466508865356445,
4.612240791320801,
5.746615886688232
],
[
1.7866309881210327,
0.4350090026855469,
1.8020939826965332
],
[
3.8374879360198975,
1.4501839876174927,
8.75184440612793
],
[
7.17586088180542,
2.5460081100463867,
2.707413911819458
],
[
0.9870390295982361,
1.1800309419631958,
9.510242462158203
],
[
4.206368923187256,
2.351630926132202,
2.1770830154418945
],
[
5.762989044189453,
0.08674599975347519,
10.491844177246094
],
[
2.1297619342803955,
4.527157783508301,
3.0308260917663574
],
[
2.027209997177124,
3.8146119117736816,
8.966218948364258
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_2_341_3",
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_2_341_6",
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_2_341_8",
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_2_341_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7394/MD_4239872089680469515317394.json
| null |
{"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4579160488517321280432162
|
4579160488517321280432162787560447073126179484240689207957591493740380960149679276510821184193061390803188747164276194330916929250170020606246900357834731
| 2025-04-16T18:22:38
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -86.855141
|
[
[
0.22369246184825897,
0.07785724103450775,
-1.6402757167816162
],
[
1.4985921382904053,
0.3122708201408386,
5.962928771972656
],
[
-0.19194895029067993,
-0.39250820875167847,
-1.3701536655426025
],
[
0.07444941997528076,
1.1051251888275146,
2.2567245960235596
],
[
-0.310612291097641,
0.03676949068903923,
-1.1878111362457275
],
[
3.8443899154663086,
0.6103729009628296,
5.504827499389648
],
[
0.08672495186328888,
0.13749800622463226,
-1.5360773801803589
],
[
0.8212900161743164,
-1.9790980815887451,
4.782700061798096
],
[
-0.9951654076576233,
1.2762815952301025,
-5.54246187210083
],
[
0.08089914917945862,
0.16671854257583618,
1.7959585189819336
],
[
-1.2730202674865723,
-2.6203978061676025,
-4.4093852043151855
],
[
0.4653920531272888,
0.1614374816417694,
1.487334132194519
],
[
0.46448367834091187,
0.1322997808456421,
-2.1479179859161377
],
[
0.6248989105224609,
0.22024588286876678,
1.5762131214141846
],
[
-0.3766893148422241,
0.9087619185447693,
-5.476377487182617
],
[
0.19633494317531586,
-0.2959342896938324,
1.7175794839859009
],
[
-3.294140577316284,
-1.4818800687789917,
-6.545919418334961
],
[
0.15726731717586517,
-0.5424866080284119,
1.8839551210403442
],
[
-1.7572880983352661,
-1.9011056423187256,
-4.250346660614014
],
[
0.5661349296569824,
0.3664018511772156,
1.8059215545654297
],
[
-2.575437068939209,
0.19731763005256653,
-4.0021491050720215
],
[
0.2968231737613678,
0.26651501655578613,
1.4258160591125488
],
[
0.6313756704330444,
0.8097856640815735,
-4.462653636932373
],
[
0.3239344358444214,
-0.5230823159217834,
1.8112785816192627
],
[
-0.5238864421844482,
-0.34124383330345154,
-1.9002299308776855
],
[
1.747056484222412,
1.7224701642990112,
3.957378625869751
],
[
-0.4570907950401306,
0.6493328213691711,
-1.6638224124908447
],
[
0.13197340071201324,
1.7933626174926758,
5.098487854003906
],
[
-0.23882946372032166,
0.16448086500167847,
-1.1296675205230713
],
[
-1.22034752368927,
-1.2873560190200806,
4.114031791687012
],
[
-0.44663819670677185,
-0.06192662939429283,
-1.435921549797058
],
[
1.4252437353134155,
0.31195321679115295,
3.5195796489715576
]
] |
[
[
89.99351501464844,
-2.392857074737549,
20.810022354125977
],
[
-2.392857074737549,
82.43644714355469,
2.7837750911712646
],
[
20.810022354125977,
2.7837750911712646,
76.38975524902344
]
] | true
| null | null | null | null | null | 7.476389
| 3.316669
| null |
CO_9991417556364590457238425
|
9991417556364590457238425435623562232490618499997685254903074954306008348629040301650135525573358935692275746078171450904127100327173070535450752575311799
|
10036609083896474505982926736417923727879567596234446390700664104507686797734604965852264684760572270030467260677700042613049287492803297175891478024557156
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
8.455885887145996,
0.0240509994328022,
0.5333750247955322
],
[
8.353224754333496,
8.334811210632324,
3.7709319591522217
],
[
8.418469429016113,
4.284180164337158,
0.5344139933586121
],
[
8.290267944335938,
4.119085788726807,
4.060241222381592
],
[
4.440976142883301,
8.259737014770508,
0.37348300218582153
],
[
4.0553998947143555,
8.338335037231445,
3.7776479721069336
],
[
4.339731216430664,
4.150672912597656,
0.42125698924064636
],
[
4.070939064025879,
4.20488977432251,
3.884187936782837
],
[
8.337801933288574,
2.1127939224243164,
2.4716479778289795
],
[
8.17806339263916,
1.9166940450668335,
5.786089897155762
],
[
8.427201271057129,
6.318595886230469,
2.4440269470214844
],
[
8.214309692382812,
6.275436878204346,
5.804131984710693
],
[
4.194771766662598,
2.098288059234619,
2.2256970405578613
],
[
3.981456995010376,
2.022226095199585,
5.717226028442383
],
[
4.290794849395752,
6.19631290435791,
2.4270238876342773
],
[
3.9845058917999268,
6.381760120391846,
5.783246994018555
],
[
2.255484104156494,
0.05125800147652626,
2.299881935119629
],
[
1.9360430240631104,
0.006384000182151794,
5.726534843444824
],
[
2.1089119911193848,
4.1995110511779785,
2.415160894393921
],
[
1.932636022567749,
3.9966928958892822,
5.793397903442383
],
[
6.364308834075928,
0.019385000690817833,
2.393026113510132
],
[
6.04942512512207,
0.001908999984152615,
5.769836902618408
],
[
6.247550964355469,
4.174911022186279,
2.4827380180358887
],
[
5.999413013458252,
4.314035892486572,
5.794163227081299
],
[
2.128648042678833,
2.2441630363464355,
0.5205709934234619
],
[
2.004652976989746,
1.97918701171875,
3.8465960025787354
],
[
2.337836980819702,
6.134406089782715,
0.5079259872436523
],
[
2.113615036010742,
6.194228172302246,
3.821600914001465
],
[
6.447559833526611,
2.0908710956573486,
0.38371899724006653
],
[
6.210962772369385,
2.1450231075286865,
3.8935201168060303
],
[
6.466183185577393,
6.253819942474365,
0.49530699849128723
],
[
6.2144880294799805,
6.294983863830566,
3.952302932739258
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_10_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4579840424078880476943842
|
4579840424078880476943842455807296007355591997173793334084291422216459941318693536086689487763838069137632574893657090403224560640914385410748757388690029
| 2025-04-16T15:18:29
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -99.46817
|
[
[
-0.34844160079956055,
0.05453580990433693,
0.3460932672023773
],
[
-0.5293918251991272,
1.7507801055908203,
-0.21640771627426147
],
[
0.3649311661720276,
0.10668511688709259,
0.6266927719116211
],
[
-0.1250745952129364,
0.5361202359199524,
-0.4391189217567444
],
[
0.08064082264900208,
0.010838990099728107,
0.1580280214548111
],
[
-0.15351709723472595,
-0.09899845719337463,
0.07805570214986801
],
[
-0.3786645233631134,
0.5912280082702637,
0.1821766197681427
],
[
-0.37633806467056274,
-0.5193414688110352,
0.3313024342060089
],
[
0.5361714363098145,
-0.8123327493667603,
-0.08929882198572159
],
[
-0.03431444987654686,
0.015521850436925888,
-0.12895023822784424
],
[
-0.08681789040565491,
-1.7446974515914917,
0.6321916580200195
],
[
0.0028175399638712406,
0.07357217371463776,
-0.44984763860702515
],
[
-0.21613851189613342,
0.013448759913444519,
0.2907719910144806
],
[
-0.45691418647766113,
-0.14138847589492798,
-0.27715328335762024
],
[
-0.15616978704929352,
0.023190870881080627,
-0.09691128134727478
],
[
0.012443319894373417,
0.17099739611148834,
0.05401625856757164
],
[
0.45605310797691345,
1.2069807052612305,
-0.3683605194091797
],
[
0.25520050525665283,
0.5982148051261902,
-0.5931206345558167
],
[
0.08808603137731552,
0.4763631224632263,
0.17195512354373932
],
[
0.2729029953479767,
0.04172484949231148,
-0.48362886905670166
],
[
0.45487043261528015,
-0.8652926683425903,
-0.20652391016483307
],
[
0.30300256609916687,
0.20184242725372314,
0.14093750715255737
],
[
-0.11131025105714798,
-0.07040783017873764,
0.1850733458995819
],
[
0.33039534091949463,
0.12482962757349014,
-0.4560111463069916
],
[
-0.10205186903476715,
-0.11013265699148178,
-0.3105848431587219
],
[
-0.13345816731452942,
0.10823293775320053,
0.22434525191783905
],
[
-0.010852630250155926,
-1.0538707971572876,
0.4006820321083069
],
[
0.4675484299659729,
-0.8634694218635559,
0.23553864657878876
],
[
-0.11586567759513855,
-0.5652501583099365,
-0.19648213684558868
],
[
-0.1346629410982132,
-0.2345784306526184,
0.31630295515060425
],
[
-0.20649905502796173,
0.5593166351318359,
0.3640754222869873
],
[
0.05139866843819618,
0.4157845079898834,
-0.4261290729045868
]
] |
[
[
1.2245709896087646,
0.7184020280838013,
-1.7051429748535156
],
[
0.7184020280838013,
47.737220764160156,
-21.28875160217285
],
[
-1.7051429748535156,
-21.28875160217285,
5.172059059143066
]
] | true
| null | null | null | null | null | 1.857733
| 0.652365
| null |
CO_1307819196225215984757370
|
13078191962252159847573700811833098304051751246274484078897540305562880781162841326102469716549702685131772089449758864499937234303218461320359159930537487
|
12218428588684271916512417199450071019502764408286466926065415757170454131562305683199311939227951790153602130174169766223868028441421248070187348560579147
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.709904670715332,
0
],
[
0,
-2.3972220420837402,
7.990738868713379
]
] |
[
[
8.253362655639648,
0.14921900629997253,
7.2578511238098145
],
[
8.335314750671387,
1.307631015777588,
3.4773049354553223
],
[
8.25416088104248,
6.273016929626465,
1.1492919921875
],
[
0.20158900320529938,
5.141028881072998,
5.50593376159668
],
[
4.199031829833984,
0.19051200151443481,
7.426674842834473
],
[
4.146622180938721,
1.337744951248169,
3.3202409744262695
],
[
4.372079849243164,
6.209957122802734,
1.3580889701843262
],
[
4.143921852111816,
5.201455116271973,
5.346166133880615
],
[
8.145841598510742,
4.067800045013428,
2.664952039718628
],
[
8.320597648620605,
2.627779006958008,
6.2909698486328125
],
[
0.33607399463653564,
-1.0588769912719727,
4.23686408996582
],
[
8.257418632507324,
0.14890100061893463,
0.5020470023155212
],
[
4.123673915863037,
3.7438690662384033,
2.2058420181274414
],
[
4.2295942306518555,
2.731468915939331,
6.4818549156188965
],
[
4.095613956451416,
-1.071802020072937,
4.40831995010376
],
[
4.198945045471191,
0.051045000553131104,
0.3413969874382019
],
[
1.790037989616394,
1.9030400514602661,
1.5040949583053589
],
[
2.1244990825653076,
0.830348014831543,
5.632252216339111
],
[
2.1505510807037354,
5.6005377769470215,
3.170164108276367
],
[
2.101733922958374,
4.5431108474731445,
7.540103912353516
],
[
6.248033046722412,
2.1301798820495605,
1.567976951599121
],
[
6.146683216094971,
0.7039920091629028,
5.243023872375488
],
[
6.374492168426514,
5.936975002288818,
3.6921050548553467
],
[
6.217965126037598,
4.525457859039307,
7.338190078735352
],
[
1.985232949256897,
4.39700984954834,
0.48363301157951355
],
[
2.180464029312134,
3.168704032897949,
4.312684059143066
],
[
2.2458200454711914,
-0.5333300232887268,
2.2261390686035156
],
[
1.999330997467041,
-1.613379955291748,
6.526463985443115
],
[
6.340028762817383,
4.4667768478393555,
0.348904013633728
],
[
6.12107515335083,
3.3087799549102783,
4.367528915405273
],
[
6.278491973876953,
-0.5603439807891846,
2.254246950149536
],
[
6.248091220855713,
-1.7045409679412842,
6.474208831787109
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_9_341_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2085/MD_4829492762750032939402085.json
| null |
{"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4560914631431612505537420
|
4560914631431612505537420225794375562910520588357712803315147322084892892258965740738724424747868815720538354392370555085130013269204049934644456304226410
| 2025-04-16T17:32:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -99.03788
|
[
[
0.651064932346344,
0.9454188942909241,
-0.13253942131996155
],
[
0.6245879530906677,
-0.6721130609512329,
-0.8718265295028687
],
[
-0.7955275774002075,
0.7189813256263733,
-0.8727869987487793
],
[
0.022626910358667374,
0.012887019664049149,
-0.029865620657801628
],
[
0.1352701038122177,
-0.08937481045722961,
-0.002487940015271306
],
[
-0.565200686454773,
0.41748741269111633,
-0.5536053776741028
],
[
0.6912277936935425,
-0.5877794623374939,
-0.9166836738586426
],
[
-0.027223890647292137,
-0.024539679288864136,
0.06523198634386063
],
[
-0.12018057703971863,
0.1271408349275589,
-0.08211982995271683
],
[
-0.5117660760879517,
0.46435439586639404,
-0.574135959148407
],
[
0.27567899227142334,
-0.5257883667945862,
-0.5109322667121887
],
[
-0.008921300061047077,
0.0071436199359595776,
0.039397500455379486
],
[
-0.32597243785858154,
-0.6377273797988892,
-0.1440107673406601
],
[
0.6274019479751587,
-0.4759196937084198,
-0.5558536648750305
],
[
-0.36048173904418945,
0.566706120967865,
-0.5614908337593079
],
[
0.06739237159490585,
-0.08157318085432053,
0.07284282147884369
],
[
-0.06359341740608215,
-0.013991950079798698,
-0.15841269493103027
],
[
0.6255767345428467,
-0.9737864136695862,
1.0765935182571411
],
[
-0.8128650784492493,
0.5425547361373901,
0.8894721865653992
],
[
0.16225537657737732,
-0.005115929991006851,
0.04943985119462013
],
[
-0.06627961993217468,
-0.04359588027000427,
-0.06328944116830826
],
[
-0.48305603861808777,
0.49610862135887146,
0.7122979760169983
],
[
0.688548743724823,
-0.5562520623207092,
0.7386406064033508
],
[
0.03217824175953865,
0.3779963254928589,
-0.3607657551765442
],
[
-0.09994228929281235,
-0.10967902839183807,
0.12803639471530914
],
[
-0.49806562066078186,
0.6458778381347656,
0.5890486836433411
],
[
0.5288353562355042,
-0.4919877052307129,
0.727698802947998
],
[
0.03791479021310806,
-0.022214209660887718,
-0.022361719980835915
],
[
0.010284270159900188,
-0.008540179580450058,
0.02697058953344822
],
[
0.5612163543701172,
-0.4444640278816223,
0.5546802282333374
],
[
-0.575381338596344,
0.6085335612297058,
0.7197782397270203
],
[
-3.3063852787017822,
-3.5125365257263184,
-0.04453374817967415
],
[
2.8788411617279053,
3.345646381378174,
0.06786549836397171
]
] |
[
[
60.65666961669922,
28.79120635986328,
0.15169300138950348
],
[
28.79120635986328,
61.51511001586914,
-0.006953999865800142
],
[
0.15169300138950348,
-0.006953999865800142,
33.709434509277344
]
] | true
| null | null | null | null | null | 4.824114
| 0.922684
| null |
CO_1794321282050158823810195
|
179432128205015882381019520394107548590859880414266522291192312621801494648559966127625803294973615431394827607617538668914475260493262344597611876808297
|
2367109383432813800943261572765373936385725723085382904371135089581435224832508051541480247899915571353334290915857416799317958744431326366758682517200883
|
[
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] |
[
[
2.480048894882202,
2.517604112625122,
8.274831771850586
],
[
8.206958770751953,
2.165756940841675,
2.249376058578491
],
[
2.1794490814208984,
8.19447135925293,
2.2599000930786133
],
[
4.130681991577148,
8.278304100036621,
0.008821000345051289
],
[
6.240230083465576,
2.0243940353393555,
8.272148132324219
],
[
4.208713054656982,
2.044140100479126,
2.1695709228515625
],
[
6.105238914489746,
0.07602400332689285,
2.2688961029052734
],
[
0.0065299998968839645,
4.126445770263672,
8.267885208129883
],
[
2.031383991241455,
6.237527847290039,
0.01510700024664402
],
[
0.05943400040268898,
6.116053104400635,
2.223701000213623
],
[
2.0499649047851562,
4.209839820861816,
2.180941104888916
],
[
4.1435651779174805,
4.1529741287231445,
0.01709900051355362
],
[
5.824479103088379,
5.771241188049316,
8.262389183044434
],
[
4.078995227813721,
6.241713047027588,
2.1597909927368164
],
[
6.236533164978027,
4.063652992248535,
2.177216053009033
],
[
8.267499923706055,
0.007584999781101942,
4.135677814483643
],
[
2.093993902206421,
2.0833449363708496,
4.1497368812561035
],
[
8.21413516998291,
2.178117036819458,
6.02312707901001
],
[
2.176835060119629,
8.20768928527832,
6.017556190490723
],
[
4.131750106811523,
8.270459175109863,
4.136988162994385
],
[
6.1768598556518555,
2.099297046661377,
4.147568225860596
],
[
4.194153785705566,
2.0347189903259277,
6.090342044830322
],
[
6.096399784088135,
0.06530199944972992,
6.043535232543945
],
[
8.278485298156738,
4.125144004821777,
4.156259059906006
],
[
2.0892961025238037,
6.188459873199463,
4.126474857330322
],
[
0.060777001082897186,
6.123219966888428,
6.064722061157227
],
[
2.028088092803955,
4.215624809265137,
6.077538967132568
],
[
4.137969970703125,
4.154964923858643,
4.141098976135254
],
[
6.203183174133301,
6.196268081665039,
4.139112949371338
],
[
4.061881065368652,
6.235353946685791,
6.1164398193359375
],
[
6.245345115661621,
4.061715126037598,
6.0848798751831055
],
[
0.9227859973907471,
0.8592159748077393,
0.007414999883621931
],
[
7.398356914520264,
7.433376789093018,
0.013855000026524067
]
] |
[
true,
true,
true
] |
Au33
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_interstitials_FCC2_db110_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4566954799378395630450158
|
4566954799378395630450158482102347359278574174840464229518092134399613294172806688548271277544381540785385281844804269552778258790504716064969853797372443
| 2025-04-16T21:51:46
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.626377
|
[
[
-0.024795029312372208,
-1.3756808042526245,
-0.21084196865558624
],
[
0.07255172729492188,
-1.3542006015777588,
-0.2088828980922699
],
[
-0.23311100900173187,
0.2628563940525055,
0.20087827742099762
],
[
0.1811128705739975,
0.026158230379223824,
-0.3001737594604492
],
[
0.020717309787869453,
-1.384667158126831,
-0.21814920008182526
],
[
-0.0024474000092595816,
-1.6973421573638916,
-0.20443013310432434
],
[
0.19118167459964752,
0.23708635568618774,
0.015572790056467056
],
[
-0.17662790417671204,
0.17584164440631866,
-0.16197149455547333
],
[
-0.1644071340560913,
-0.160344198346138,
0.20754167437553406
],
[
-0.04913055896759033,
-0.27546659111976624,
-0.13474664092063904
],
[
0.002117729978635907,
1.4219074249267578,
0.2563759386539459
],
[
-0.0050995200872421265,
1.5641379356384277,
0.19434432685375214
],
[
0.15916135907173157,
-0.050821758806705475,
-0.049761928617954254
],
[
-0.03550124913454056,
-0.3330823481082916,
0.17881393432617188
],
[
0.11271273344755173,
1.2951081991195679,
0.06843513995409012
],
[
-0.04830000922083855,
1.648388147354126,
0.3671626150608063
]
] |
[
[
19.673200607299805,
-0.005646999925374985,
-0.03339700028300285
],
[
-0.005646999925374985,
18.360591888427734,
3.568449020385742
],
[
-0.03339700028300285,
3.568449020385742,
19.61827850341797
]
] | true
| null | null | null | null | null | 1.709611
| 0.901282
| null |
CO_7718539454291182543841628
|
7718539454291182543841628972829982180352197419247606445172749805416123412276143512737667752308363780052292733796284399811344086837379318264938061055996316
|
7073307971742223037507768247154626015712537867713408085635430362376262518214666391222879610575828645907301469159637260467594991010516586489057461794359303
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
1.985422968864441
],
[
0,
0,
6.618075847625732
]
] |
[
[
6.608850955963135,
0.2821730077266693,
6.684805870056152
],
[
0.004035999998450279,
0.2958259880542755,
3.376049041748047
],
[
0.011926000006496906,
3.2506680488586426,
6.566371917724609
],
[
6.612163066864014,
3.2437899112701416,
3.325032949447632
],
[
3.318228006362915,
0.29456400871276855,
6.695590972900391
],
[
3.2984519004821777,
0.35823699831962585,
3.362333059310913
],
[
3.3016910552978516,
3.2186200618743896,
6.602521896362305
],
[
3.315777063369751,
3.206923007965088,
3.292880058288574
],
[
1.6393990516662598,
1.74344801902771,
1.6445549726486206
],
[
1.6519370079040527,
1.7276430130004883,
5.010322093963623
],
[
1.6522150039672852,
4.646727085113525,
1.5955610275268555
],
[
1.6922190189361572,
4.659753799438477,
4.887589931488037
],
[
4.978891849517822,
1.733167052268982,
1.6698869466781616
],
[
4.974761962890625,
1.7404930591583252,
4.98061990737915
],
[
4.949089050292969,
4.651334762573242,
1.6044859886169434
],
[
4.934970855712891,
4.655086994171143,
4.882155895233154
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_8_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4566333825839481737700263
|
4566333825839481737700263488885622806522533542317532948038591107933150225702038178936791786937367651205957039039508578007112332208745452776340387669644585
| 2025-04-16T16:05:31
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -47.240353
|
[
[
-0.2411128729581833,
-0.2310052067041397,
0.13359712064266205
],
[
-0.1358625441789627,
-0.042541760951280594,
0.18836461007595062
],
[
0.15249687433242798,
-0.1429097205400467,
-0.19611991941928864
],
[
0.04703763872385025,
-0.3976207673549652,
-0.4822766184806824
],
[
0.15132327377796173,
0.5718281865119934,
0.16373643279075623
],
[
0.0035687200725078583,
-0.045878708362579346,
0.34698325395584106
],
[
0.03171607851982117,
-0.6089701056480408,
-0.24820193648338318
],
[
0.5396127104759216,
0.5603492259979248,
0.029757900163531303
],
[
0.25121718645095825,
0.16102656722068787,
-0.04006920009851456
],
[
-0.22399316728115082,
0.5840327739715576,
-0.12894120812416077
],
[
-0.31732073426246643,
0.22417759895324707,
-0.2082875370979309
],
[
0.03754222020506859,
-0.8931772112846375,
0.00031599000794813037
],
[
0.1980324685573578,
0.3004125654697418,
0.3997814357280731
],
[
-0.327945739030838,
0.20892438292503357,
0.2096194326877594
],
[
-0.16633592545986176,
-0.2486243098974228,
-0.16831299662590027
]
] |
[
[
-6.094747066497803,
-0.9661830067634583,
-0.05349300056695938
],
[
-0.9661830067634583,
-6.033462047576904,
0.40782299637794495
],
[
-0.05349300056695938,
0.40782299637794495,
-4.69001579284668
]
] | true
| null | null | null | null | null | 0.893966
| 0.50048
| null |
CO_5708910697086429133699844
|
5708910697086429133699844855555834152062841907296706258549614971213703681136026281123645901763450181524708928347381522964181582717631459657145638022079775
|
9781401611741400961884299372458960169517399943683122765777553505319691310224406288876252009984625982616877664263008064886104998309460809849186746750003319
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.6037620306015015,
-0.6996520161628723,
8.540473937988281
],
[
3.051858901977539,
1.6970789432525635,
3.751075029373169
],
[
2.8847010135650635,
1.9186830520629883,
8.668562889099121
],
[
3.028007984161377,
-3.109476089477539,
3.725342035293579
],
[
2.948349952697754,
-3.364917039871216,
8.527142524719238
],
[
4.644225120544434,
-0.7144259810447693,
3.643946886062622
],
[
4.421101093292236,
-0.6201040148735046,
8.621684074401855
],
[
1.3035240173339844,
0.6366720199584961,
1.4416790008544922
],
[
1.4608919620513916,
0.7942550182342529,
6.05050802230835
],
[
2.957180976867676,
3.1425399780273438,
1.4020609855651855
],
[
3.03035306930542,
3.3344669342041016,
6.177900791168213
],
[
2.9984679222106934,
-1.4767680168151855,
1.2836079597473145
],
[
2.9827449321746826,
-1.6636220216751099,
6.03236722946167
],
[
4.519888877868652,
0.880653977394104,
1.255581021308899
],
[
4.4790239334106445,
0.868494987487793,
6.130703926086426
]
] |
[
true,
true,
true
] |
Au15
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_vacancies_Vac_0_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4565892853245382085482774
|
4565892853245382085482774027391687747733300666234088513587271041457311572643733730471886888992387194670102661111489332960623771034306596938466151338050601
| 2025-04-16T20:14:25
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -16.871744
|
[
[
-1.8164079189300537,
-0.41644176840782166,
0.9177882075309753
],
[
-1.7969591617584229,
-1.0452966690063477,
0.9743899703025818
],
[
0.2937445640563965,
2.988738536834717,
1.5431077480316162
],
[
0.45115503668785095,
3.294692277908325,
1.5200319290161133
],
[
-0.6765312552452087,
-3.2895071506500244,
-1.0590347051620483
],
[
-0.6236348152160645,
-2.733077049255371,
-1.1274553537368774
],
[
2.2546427249908447,
0.11365369707345963,
0.23954391479492188
],
[
2.0684351921081543,
-0.20270293951034546,
0.20901837944984436
],
[
2.572922706604004,
0.12705203890800476,
-0.21083737909793854
],
[
2.6890923976898193,
-0.6640583276748657,
0.05126563087105751
],
[
-0.190529003739357,
-3.196871757507324,
0.35393497347831726
],
[
0.09780391305685043,
-3.3121094703674316,
0.2142334133386612
],
[
-0.036390140652656555,
3.111797571182251,
-0.3649015724658966
],
[
-0.20356757938861847,
3.470593214035034,
-0.4658766984939575
],
[
-2.476457357406616,
-0.11072798818349838,
-0.012227590195834637
],
[
-2.685001850128174,
0.44511815905570984,
0.029318660497665405
],
[
-1.827285647392273,
0.718012809753418,
-1.0303068161010742
],
[
-1.9905463457107544,
0.415048748254776,
-0.8136153221130371
],
[
-0.8823593854904175,
3.3088486194610596,
1.2769346237182617
],
[
-0.5194604992866516,
3.2685744762420654,
1.4312950372695923
],
[
0.45584172010421753,
-3.0896220207214355,
-1.6623259782791138
],
[
0.301298052072525,
-3.1352765560150146,
-1.6412194967269897
],
[
2.3262970447540283,
-0.2847405672073364,
-0.14834432303905487
],
[
2.213707447052002,
0.21811644732952118,
-0.22472162544727325
]
] |
[
[
347.10693359375,
-0.22055600583553314,
0.030943000689148903
],
[
-0.22055600583553314,
449.81365966796875,
15.306912422180176
],
[
0.030943000689148903,
15.306912422180176,
182.63827514648438
]
] | true
| null | null | null | null | null | 3.656369
| 2.891199
| null |
CO_1857068461412948028976552
|
1857068461412948028976552829921858238035026772338033749493906257353679177653042382671908988918912801091636515944158884075246819723170552604090863342273649
|
11631283361194083794187528701783585617658309603336909178285177390834941640196323664503191608347219298609863507145555056720027424073554882329425635082742136
|
[
[
2.9777660369873047,
-3.61034893989563,
0
],
[
2.9777660369873047,
3.61034893989563,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.475587010383606,
0.7838810086250305,
4.542174816131592
],
[
1.4807840585708618,
0.7819010019302368,
11.635525703430176
],
[
2.9633939266204834,
2.5230588912963867,
4.670652866363525
],
[
2.9589738845825195,
2.5208280086517334,
11.751687049865723
],
[
2.9288859367370605,
-1.0271509885787964,
4.9144110679626465
],
[
2.9363210201263428,
-1.036571979522705,
11.993461608886719
],
[
4.412203788757324,
0.7303230166435242,
4.642190933227539
],
[
4.414614200592041,
0.7356910109519958,
11.7291841506958
],
[
2.999778985977173,
-0.00023600000713486224,
14.171101570129395
],
[
2.994611978530884,
-0.02616799995303154,
7.1021809577941895
],
[
1.5570770502090454,
-1.7946189641952515,
0.03883099928498268
],
[
1.5116289854049683,
-1.7930270433425903,
7.124526023864746
],
[
1.5490210056304932,
1.7935559749603271,
14.136988639831543
],
[
1.5922600030899048,
1.7985789775848389,
7.029837131500244
],
[
0.10830800235271454,
-0.0027910000644624233,
0.0051369997672736645
],
[
0.11407099664211273,
0.033601000905036926,
7.088564872741699
],
[
1.480334997177124,
-0.7889379858970642,
2.552278995513916
],
[
1.485152006149292,
-0.7933670282363892,
9.624579429626465
],
[
2.9307339191436768,
1.0303930044174194,
2.1668660640716553
],
[
2.9118399620056152,
1.037222981452942,
9.258295059204102
],
[
2.9611361026763916,
-2.529217004776001,
2.426384925842285
],
[
2.9775960445404053,
-2.5265109539031982,
9.519079208374023
],
[
4.405261039733887,
-0.7313510179519653,
2.441200017929077
],
[
4.405756950378418,
-0.7190849781036377,
9.517358779907227
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_3_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4565760205510064946079604
|
4565760205510064946079604102762417280146772698122775142375051416498462867089070357493678797331564210824410358227054223634939919277448383226629777886894655
| 2025-04-16T15:42:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -26.766499
|
[
[
1.1018030643463135,
-0.5416297316551208,
-0.6374176740646362
],
[
-1.0421239137649536,
0.7338229417800903,
0.1026901975274086
],
[
-0.23191455006599426,
0.22072826325893402,
0.10493849217891693
],
[
-0.14676713943481445,
0.5640397071838379,
0.799809455871582
],
[
-0.14328816533088684,
0.37009793519973755,
0.762722909450531
],
[
0.1176484227180481,
1.1529055833816528,
-0.6890974044799805
],
[
-0.37562260031700134,
-0.9686174988746643,
0.4581325352191925
],
[
1.0944993495941162,
-0.9535138010978699,
0.4684748947620392
],
[
0.18987911939620972,
0.21438275277614594,
-0.5295590758323669
],
[
0.04470840096473694,
-0.9499542117118835,
-0.11271703243255615
],
[
-0.07678105682134628,
1.3583401441574097,
0.4505656063556671
],
[
-1.5963644981384277,
0.1684773713350296,
-0.35083189606666565
],
[
1.0155421495437622,
0.10560029745101929,
-0.8644284605979919
],
[
-0.369179904460907,
-1.7426477670669556,
-1.167069673538208
],
[
-0.0370200090110302,
0.27103134989738464,
0.6080669164657593
],
[
0.45507386326789856,
-0.0031541800126433372,
0.5956413745880127
]
] |
[
[
182.60769653320312,
-17.693756103515625,
0.16612400114536285
],
[
-17.693756103515625,
161.8455047607422,
0.3391979932785034
],
[
0.16612400114536285,
0.3391979932785034,
162.69113159179688
]
] | true
| null | null | null | null | null | 2.129593
| 1.148573
| null |
CO_1237863420222608432303867
|
12378634202226084323038679829719724394916169756353170838787221355273682319506424618210274159914724137248688684990457888800639246788997974586552338107627946
|
6310310545684140580091583052258151071363249525715981298905680283222399695351588029943622797804272755088075998027620378881947801951535897247761791086232032
|
[
[
5.876226902008057,
0,
0
],
[
-2.93811297416687,
5.088963031768799,
0
],
[
0,
0,
6.8303680419921875
]
] |
[
[
5.126808166503906,
1.294672966003418,
5.345302104949951
],
[
3.337876081466675,
0.606598973274231,
3.6243019104003906
],
[
2.5853700637817383,
4.428363800048828,
3.600922107696533
],
[
2.967874050140381,
2.5343189239501953,
1.883815050125122
],
[
1.1116410493850708,
1.889003038406372,
3.5186500549316406
],
[
-1.5153199434280396,
5.026581764221191,
1.8961509466171265
],
[
-1.0497850179672241,
3.215008020401001,
3.614240884780884
],
[
0.7075309753417969,
3.8819570541381836,
1.8769439458847046
],
[
3.263127088546753,
0.6256780028343201,
0.18015100061893463
],
[
2.934981107711792,
2.543117046356201,
5.281124114990234
],
[
2.5713579654693604,
4.41015100479126,
0.16286100447177887
],
[
0.7883009910583496,
3.798696994781494,
5.3141560554504395
],
[
5.091842174530029,
1.2476660013198853,
1.906622052192688
],
[
1.1083379983901978,
1.9742530584335327,
0.2800140082836151
],
[
-1.0979820489883423,
3.1843318939208984,
0.1335339993238449
],
[
1.449172019958496,
0.051304999738931656,
5.2907209396362305
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_5_341_17",
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_5_341_0",
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_5_341_4",
"Au_iter_all_Au_iter1_iter1a_1_mp-1008634_elastic_B222_dist03_5_341_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8806/MD_5208892931818053105188806.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 341, "hash": "5208892931818053105188806119867268664892164732469006324390873459894315267805870786614760674467402123013506689863411287413490896633990068783250297934715696", "id": "MD_5208892931818053105188806"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4568718551037948138920411
|
456871855103794813892041164205926243948564881462754600398284809190281278191901214486981474802734398115180766496374976349906537532198446857519841809657922
| 2025-04-16T16:55:31
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -93.747154
|
[
[
-0.2626783549785614,
-0.29453957080841064,
0.1599024385213852
],
[
0.139619380235672,
-0.2291991263628006,
-0.5037654638290405
],
[
0.89461350440979,
-0.5052143931388855,
0.15767896175384521
],
[
0.24142512679100037,
0.2184857726097107,
-0.3897281885147095
],
[
-0.4363954961299896,
-0.15906961262226105,
0.3661319315433502
],
[
0.026272570714354515,
-0.10234551131725311,
0.6862568855285645
],
[
-0.2508392632007599,
-0.42732474207878113,
-0.5876303911209106
],
[
0.4841114580631256,
-0.17064262926578522,
0.9548980593681335
],
[
-0.07624933868646622,
0.14169570803642273,
-0.6404324769973755
],
[
0.715452253818512,
0.0005724899820052087,
0.08437147736549377
],
[
0.08952689915895462,
0.8540627360343933,
0.012874860316514969
],
[
-0.5534141063690186,
-0.1580658257007599,
0.24618391692638397
],
[
-0.6947419047355652,
0.24707284569740295,
-0.27578791975975037
],
[
0.05500392988324165,
0.12891478836536407,
-0.20807741582393646
],
[
-0.049891188740730286,
0.1717691868543625,
0.22081898152828217
],
[
0.4613152742385864,
-0.9801846742630005,
0.45305782556533813
],
[
0.15664076805114746,
0.13210903108119965,
-0.8076272010803223
],
[
-0.6825235486030579,
0.762422502040863,
0.23890677094459534
],
[
0.13612094521522522,
-0.08541826158761978,
-0.16758623719215393
],
[
-0.3002931475639343,
0.1962163746356964,
-0.1253262311220169
],
[
0.5718909502029419,
-0.36499497294425964,
0.278457373380661
],
[
-0.12229365110397339,
-1.0603529214859009,
0.30067864060401917
],
[
-0.13199461996555328,
0.16184763610363007,
-0.0980849415063858
],
[
0.058149129152297974,
0.2817458510398865,
-0.25685134530067444
],
[
0.5123013257980347,
0.47324737906455994,
-0.276155948638916
],
[
-0.478372722864151,
-0.25485461950302124,
0.5957703590393066
],
[
-0.5912521481513977,
-0.05510605126619339,
-0.2777266204357147
],
[
-0.39271262288093567,
-0.06654925644397736,
-0.3914474844932556
],
[
0.21272297203540802,
0.07181058824062347,
0.4645253121852875
],
[
0.3774138391017914,
0.2966766655445099,
-0.05600488930940628
],
[
-0.10957495123147964,
0.7755396962165833,
-0.15870283544063568
]
] |
[
[
-4.357147216796875,
0.08535800129175186,
-0.46298500895500183
],
[
0.08535800129175186,
-5.747468948364258,
-1.7299059629440308
],
[
-0.46298500895500183,
-1.7299059629440308,
-4.483767986297607
]
] | true
| null | null | null | null | null | 1.174238
| 0.663466
| null |
CO_9899582355026395354285653
|
9899582355026395354285653153764543368921414579972328226002579574906717335874807328115936343555657335559381998609682035678942357564149788285865937494675011
|
2129129720076224857041281656898257860538589683223992400486847085274261570052427930101041117168269293972468855006565403565156620998941910326256454350432336
|
[
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.7383339405059814,
2.8183469772338867,
4.13513708114624
],
[
2.8709280490875244,
7.904541015625,
1.531275987625122
],
[
2.651309013366699,
8.247448921203613,
4.230287075042725
],
[
7.9988250732421875,
2.7689759731292725,
1.3995909690856934
],
[
8.047395706176758,
2.672231912612915,
4.105733871459961
],
[
8.210314750671387,
8.206971168518066,
1.3302669525146484
],
[
8.167586326599121,
8.087488174438477,
4.176455974578857
],
[
2.6202080249786377,
10.697857856750488,
0.7307500243186951
],
[
2.6060791015625,
0.18335700035095215,
3.603192090988159
],
[
2.6622331142425537,
4.877623081207275,
0.7968850135803223
],
[
2.737131118774414,
5.385982036590576,
3.523266077041626
],
[
8.252175331115723,
0.16247600317001343,
0.645376980304718
],
[
8.17544937133789,
10.683126449584961,
3.431360960006714
],
[
8.065958023071289,
5.469919204711914,
0.7577900290489197
],
[
8.090439796447754,
5.357785224914551,
3.492255926132202
],
[
0.06391900032758713,
0.3207530081272125,
5.356388092041016
],
[
0.04921500012278557,
0.08164499700069427,
2.672252893447876
],
[
0.13148200511932373,
5.323836803436279,
0.1814109981060028
],
[
0.043793000280857086,
5.447836875915527,
2.951535940170288
],
[
5.496539115905762,
10.680519104003906,
0.21095499396324158
],
[
5.210598945617676,
0.07703199982643127,
2.9198009967803955
],
[
5.32512092590332,
5.489541053771973,
0.06731700152158737
],
[
5.424590110778809,
5.336915969848633,
2.8368349075317383
],
[
0.09777700155973434,
2.7567689418792725,
1.9708679914474487
],
[
10.674004554748535,
2.8467860221862793,
4.701368808746338
],
[
0.24440699815750122,
8.123826026916504,
2.0315239429473877
],
[
0.10676500201225281,
8.124591827392578,
4.87577486038208
],
[
5.3881402015686035,
2.6995670795440674,
2.2022039890289307
],
[
5.342772006988525,
2.673969030380249,
4.914278984069824
],
[
5.497107982635498,
8.031825065612793,
2.192641019821167
],
[
5.436232089996338,
8.023573875427246,
4.932125091552734
]
] |
[
true,
true,
true
] |
Au31
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 31
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_vacancies_Vac_0_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4567068387585511979740512
|
4567068387585511979740512613473620699525248644852392021595451113519542342173404701692354220457949620073310614733483335690804593175824005289391764972576826
| 2025-04-16T19:01:02
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.178646
|
[
[
0.07379713654518127,
-0.9066593050956726,
0.03711308166384697
],
[
0.17044833302497864,
-1.329363226890564,
0.23571345210075378
],
[
-0.557904064655304,
1.1269131898880005,
-0.2221696376800537
],
[
-0.00759255001321435,
1.2046915292739868,
-0.8183487057685852
],
[
-0.02229873090982437,
-1.5921125411987305,
0.13317258656024933
],
[
0.04809318110346794,
-1.1484978199005127,
0.14568549394607544
],
[
0.30721771717071533,
1.2958885431289673,
-0.43441516160964966
],
[
-0.4980054795742035,
1.1058968305587769,
-0.6252734065055847
],
[
-0.1685931235551834,
-1.2571278810501099,
0.7846278548240662
],
[
-0.10262896865606308,
-1.7855466604232788,
0.5598337650299072
],
[
-0.14818672835826874,
1.3214869499206543,
-0.08888834714889526
],
[
0.2019425928592682,
1.606564998626709,
-0.277710497379303
],
[
0.08069168031215668,
-1.1188987493515015,
0.2161480337381363
],
[
0.2308424711227417,
-1.3986397981643677,
0.7814710140228271
],
[
0.3316006660461426,
1.438072681427002,
-0.473585844039917
],
[
0.06064978986978531,
1.4373918771743774,
0.04664801061153412
]
] |
[
[
20.83116340637207,
-0.09123899787664413,
0.023984000086784363
],
[
-0.09123899787664413,
21.458402633666992,
-5.998757839202881
],
[
0.023984000086784363,
-5.998757839202881,
20.448802947998047
]
] | true
| null | null | null | null | null | 1.874066
| 1.41363
| null |
CO_1362208918740067349200070
|
1362208918740067349200070717161447960295655991347051917444563461193731792764052931728907152586740009067154940330934594192364501008153067763752661482844434
|
13085659661339752310371466191723733904344065181318513679168739170953662455476004079149726600796346578813526798092226649899928164730304983876096517572674007
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
-1.985422968864441
],
[
0,
0,
6.618075847625732
]
] |
[
[
6.60514497756958,
0.2523699998855591,
6.526526927947998
],
[
6.595110893249512,
0.2819490134716034,
3.189582109451294
],
[
0.0396060012280941,
3.1702449321746826,
0.03540699928998947
],
[
0.0006070000235922635,
3.190247058868408,
3.369878053665161
],
[
3.3095240592956543,
0.3393869996070862,
6.515965938568115
],
[
3.2934799194335938,
0.28326401114463806,
3.1965770721435547
],
[
3.294403076171875,
3.145703077316284,
0.03830000013113022
],
[
3.348912000656128,
3.156162977218628,
3.3737070560455322
],
[
1.6555509567260742,
1.8021399974822998,
1.602362036705017
],
[
1.6502130031585693,
1.8369200229644775,
4.890276908874512
],
[
1.6949399709701538,
4.660769939422607,
1.7629539966583252
],
[
1.6541379690170288,
4.6631550788879395,
5.071713924407959
],
[
4.979179859161377,
1.8138060569763184,
1.6162229776382446
],
[
4.975547790527344,
1.7970529794692993,
4.90178918838501
],
[
4.908102035522461,
4.659212112426758,
1.7924950122833252
],
[
4.940148830413818,
4.656073093414307,
5.060850143432617
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_9_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4595252061826495937341528
|
4595252061826495937341528945044884198396247370641431869653074367938877490836499333694034313143808084050300121200728219389604573351361215296695967411450872
| 2025-04-16T15:44:05
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| 18.957098
|
[
[
0.8014033436775208,
0.013743390329182148,
-1.3769986629486084
],
[
0.738521158695221,
0.05640682950615883,
-0.31283462047576904
],
[
0.024686209857463837,
-1.7797009944915771,
0.37708473205566406
],
[
-0.0477207787334919,
-1.5483728647232056,
0.38049715757369995
],
[
0.015885520726442337,
2.081648588180542,
-0.534156084060669
],
[
-0.00113365997094661,
1.8505173921585083,
-0.3729867935180664
],
[
-0.7845506072044373,
0.20637071132659912,
1.2168858051300049
],
[
-0.7312731742858887,
0.18854930996894836,
0.2375602126121521
],
[
0.8269396424293518,
0.1479438841342926,
-0.131489098072052
],
[
0.7081440091133118,
-1.5753775835037231,
-0.9788299202919006
],
[
0.027662789449095726,
-1.9315736293792725,
0.5391061305999756
],
[
-0.23774538934230804,
-1.6133590936660767,
0.176018625497818
],
[
-0.008195029571652412,
1.6220654249191284,
-0.410178542137146
],
[
0.17161931097507477,
1.3047864437103271,
-0.16055548191070557
],
[
-0.8340601325035095,
-0.37703514099121094,
0.27358585596084595
],
[
-0.6705983877182007,
1.3533285856246948,
1.07729971408844
]
] |
[
[
604.8884887695312,
-4.709756851196289,
-0.8116430044174194
],
[
-4.709756851196289,
164.7913360595703,
-0.4768489897251129
],
[
-0.8116430044174194,
-0.4768489897251129,
90.0194091796875
]
] | true
| null | null | null | null | null | 2.149148
| 1.524612
| null |
CO_7211339048818859370600594
|
7211339048818859370600594407558112069049016993107692317039402143990183620785664248471283092660436140913809652927669742856038805632292012318295806347314588
|
10054806574975348546203618872338633184994863360124568272769323101886095536829856825274270900045832103912552923304421418873266970284385725153530289118881675
|
[
[
2.0566799640655518,
-5.088962078094482,
0
],
[
2.0566799640655518,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.8963160514831543,
-0.7768419981002808,
3.6223089694976807
],
[
1.8955379724502563,
-0.7789679765701294,
8.525541305541992
],
[
2.937865972518921,
1.4929230213165283,
3.682429075241089
],
[
2.936695098876953,
1.4783600568771362,
8.560345649719238
],
[
0.8814430236816406,
2.0486409664154053,
3.6322829723358154
],
[
0.8816959857940674,
2.0627920627593994,
8.514900207519531
],
[
1.923143982887268,
4.313961029052734,
3.6923348903656006
],
[
1.923779010772705,
4.315486907958984,
8.548029899597168
],
[
1.8955730199813843,
0.7912939786911011,
1.2184239625930786
],
[
1.8958020210266113,
0.6750569939613342,
6.066061973571777
],
[
0.8821769952774048,
-2.060267925262451,
1.249338984489441
],
[
0.875997006893158,
-2.0517380237579346,
6.105504989624023
],
[
2.9375579357147217,
-1.4814950227737427,
1.1939070224761963
],
[
2.9439470767974854,
-1.4887950420379639,
6.091108798980713
],
[
1.923820972442627,
-4.328793048858643,
1.225795030593872
],
[
1.9250340461730957,
-4.2116169929504395,
6.133029937744141
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_1_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1017121150477513526147498
|
10171211504775135261474981208107330527500920972332189496155167249484230725773528600202627617389176098111413139634717550545918697060802335112733965021611475
| 2025-04-16T21:37:17
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -70.158752
|
[
[
-0.2988983988761902,
0.05583555996417999,
0.6944249272346497
],
[
-0.24435532093048096,
0.322029173374176,
0.26603439450263977
],
[
0.2702590823173523,
-1.1504555940628052,
-0.18056848645210266
],
[
0.5545497536659241,
-0.7247965931892395,
0.7344256639480591
],
[
-0.22413136065006256,
0.45340609550476074,
0.509646475315094
],
[
-1.0508061647415161,
0.437930703163147,
1.1333287954330444
],
[
-0.8589974641799927,
-0.41339507699012756,
-0.5633742809295654
],
[
0.26280397176742554,
0.7317808270454407,
-0.3662666082382202
],
[
0.14819678664207458,
-0.9882707595825195,
0.022068100050091743
],
[
0.24712809920310974,
0.2881331443786621,
-0.24016323685646057
],
[
0.29439929127693176,
0.8479626178741455,
-0.8126762509346008
],
[
2.791529893875122,
1.8449939489364624,
0.5656471848487854
],
[
-0.6524356007575989,
0.489566445350647,
0.22064858675003052
],
[
-3.9767649173736572,
-0.02986237034201622,
-0.16554424166679382
],
[
-0.18017612397670746,
-0.25669974088668823,
0.2327784150838852
],
[
1.2909903526306152,
-1.2977104187011719,
-0.9418287873268127
],
[
-0.320496529340744,
0.18829680979251862,
0.4814656674861908
],
[
0.9280970096588135,
1.0900475978851318,
-0.9232879281044006
],
[
0.5926674008369446,
-0.06910467892885208,
-0.8134462237358093
],
[
-0.17653362452983856,
-0.42202821373939514,
0.16415433585643768
],
[
1.085342526435852,
-0.35743027925491333,
-0.05050167068839073
],
[
-0.16785423457622528,
-1.3999717235565186,
-0.4442446529865265
],
[
0.026344340294599533,
0.47599920630455017,
-0.47756364941596985
],
[
-0.34085139632225037,
-0.11601634323596954,
0.9555741548538208
]
] |
[
[
6.416139125823975,
2.0832700729370117,
-2.2541720867156982
],
[
2.083271026611328,
4.877987861633301,
1.3404569625854492
],
[
-2.2541720867156982,
1.3404569625854492,
11.054397583007812
]
] | true
| null | null | null | null | null | 3.980321
| 1.223021
| null |
CO_1125403991447380931260216
|
11254039914473809312602168613959579558267370600295278711797021858824424539836042467765990938794719411229938636772531790941126795743894010299756455885700636
|
12511963414692474239439017950659410386365078247420711323191514820357152657569370677629590442864649335407223114252642176236130339906748229987805727981379376
|
[
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
18.42559242248535
]
] |
[
[
1.556462049484253,
1.0239009857177734,
4.7219038009643555
],
[
1.6560239791870117,
0.8161600232124329,
11.815654754638672
],
[
2.797157049179077,
4.0924391746521,
4.9888458251953125
],
[
2.976918935775757,
3.8106911182403564,
12.067817687988281
],
[
2.9918999671936035,
-1.6865830421447754,
4.471102237701416
],
[
3.3782870769500732,
-1.621364951133728,
11.67936897277832
],
[
4.392195224761963,
1.196671962738037,
4.824831962585449
],
[
4.405879974365234,
0.9120780229568481,
12.203046798706055
],
[
2.957521915435791,
-0.07751599699258804,
18.196304321289062
],
[
2.829629898071289,
-0.24848799407482147,
6.9975762367248535
],
[
4.442378997802734,
2.150886058807373,
0.018803000450134277
],
[
4.3878397941589355,
2.6421210765838623,
6.9711761474609375
],
[
1.6850630044937134,
2.3998019695281982,
18.133953094482422
],
[
2.0153870582580566,
2.4070310592651367,
7.228632926940918
],
[
0.10055100172758102,
-0.104653000831604,
18.191911697387695
],
[
2.9062600135803223,
-4.572918891906738,
7.392032146453857
],
[
1.5207749605178833,
-1.0592819452285767,
2.0323710441589355
],
[
1.189931035041809,
-1.1771680116653442,
9.714852333068848
],
[
2.571604013442993,
1.5034099817276,
2.3665599822998047
],
[
3.122164011001587,
1.5161540508270264,
9.599248886108398
],
[
2.4803380966186523,
-3.6620728969573975,
2.402156114578247
],
[
3.124346971511841,
-3.131333112716675,
9.623180389404297
],
[
4.512301921844482,
-1.1558619737625122,
2.2717530727386475
],
[
4.487712860107422,
-0.8164610266685486,
9.099124908447266
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_4_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1017181329574362161504077
|
10171813295743621615040777654496212087471276943386247836871010392544896119387869747302925098965635953915521333101659942198101349089951666395681133480635191
| 2025-04-16T19:00:21
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -50.55328
|
[
[
-0.17990051209926605,
-0.23627746105194092,
0.43447133898735046
],
[
-0.32939448952674866,
0.1905568689107895,
-0.05828941985964775
],
[
0.42716774344444275,
-0.6468859910964966,
-0.17249351739883423
],
[
0.011111809872090816,
-0.40935903787612915,
0.04345940053462982
],
[
-0.1792317032814026,
0.3643638491630554,
0.04105734825134277
],
[
-0.4269244968891144,
-0.3306150436401367,
0.2439550757408142
],
[
-0.04625429958105087,
0.04118303954601288,
-0.10476729273796082
],
[
0.5291587114334106,
0.2428497076034546,
-0.42767980694770813
],
[
0.312783420085907,
0.19729985296726227,
0.14808982610702515
],
[
0.6794875860214233,
1.26023530960083,
-0.28091952204704285
],
[
0.13279107213020325,
0.14113697409629822,
-0.36660492420196533
],
[
-0.5165344476699829,
-0.04586948826909065,
0.2176148146390915
],
[
-0.2532411217689514,
0.16683106124401093,
0.6024887561798096
],
[
-0.7404820919036865,
0.06598345935344696,
0.21827779710292816
],
[
-0.18897460401058197,
0.17301654815673828,
0.15762512385845184
],
[
0.7685530185699463,
-1.1744340658187866,
-0.6964387893676758
]
] |
[
[
1.3038619756698608,
1.3838260173797607,
-0.16760200262069702
],
[
1.3838260173797607,
1.691391944885254,
0.5591440200805664
],
[
-0.167603000998497,
0.5591440200805664,
2.071721076965332
]
] | true
| null | null | null | null | null | 1.566843
| 0.632088
| null |
CO_5825264821308933871736760
|
5825264821308933871736760625641439510122957601609908602179765313163222935932387723052808639324936409527370057872988385942096695852131667109110446007675984
|
11808329141019046584049471417871025831927297710957700938695627452690355767469348711844902127985773023994682193984429237709560250452350321118251299815474276
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
2.927299976348877,
0,
9.757667541503906
]
] |
[
[
1.5779340267181396,
-0.757656991481781,
3.4920709133148193
],
[
7.429989814758301,
-0.9157199859619141,
8.547510147094727
],
[
2.771728992462158,
1.9276150465011597,
3.7945361137390137
],
[
5.8671159744262695,
-3.2679519653320312,
8.570443153381348
],
[
5.836541175842285,
1.671713948249817,
3.625369071960449
],
[
6.011459827423096,
1.6929999589920044,
8.466651916503906
],
[
4.377048969268799,
-0.6644080281257629,
3.698009967803955
],
[
4.304051876068115,
-0.8393890261650085,
8.607983589172363
],
[
1.4228719472885132,
0.7429980039596558,
1.1343849897384644
],
[
7.256481170654297,
0.5576210021972656,
6.118412971496582
],
[
2.923269033432007,
3.205096960067749,
1.3316049575805664
],
[
5.8930511474609375,
-1.6401879787445068,
6.095353126525879
],
[
2.9943320751190186,
-1.7713619470596313,
1.1261670589447021
],
[
3.1884100437164307,
-1.780737042427063,
5.988138198852539
],
[
4.440849781036377,
0.7268180251121521,
1.1754510402679443
],
[
4.219602108001709,
1.1125489473342896,
6.289257049560547
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_10_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1017467326416976071766848
|
10174673264169760717668488622556544201182596298558146755769422890935996464531798744310087227964153258093370474598969477694741774387940184115622817023370887
| 2025-04-17T18:26:41
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -17.527321
|
[
[
-1.565933108329773,
-0.2978423833847046,
0.20763139426708221
],
[
-1.4690799713134766,
-0.40546104311943054,
0.28058621287345886
],
[
-0.1742531806230545,
3.265451669692993,
1.21418297290802
],
[
-0.17751696705818176,
3.202526569366455,
1.1866919994354248
],
[
-0.22151415050029755,
-3.407552480697632,
-0.7153970003128052
],
[
-0.21988143026828766,
-3.249804735183716,
-0.7764171361923218
],
[
1.9427992105484009,
-0.5844929814338684,
0.503378689289093
],
[
1.8604350090026855,
-0.5838560461997986,
0.44693320989608765
],
[
2.1672205924987793,
0.010731630027294159,
-0.0510379783809185
],
[
2.296525478363037,
-0.14750169217586517,
0.07629165053367615
],
[
-0.1092790886759758,
-3.24038028717041,
-0.0841616690158844
],
[
-0.2898026704788208,
-3.3223564624786377,
-0.2306060642004013
],
[
-0.14036138355731964,
3.2682254314422607,
0.07897920161485672
],
[
-0.042870279401540756,
3.396914005279541,
0.031360089778900146
],
[
-1.8929084539413452,
-0.04051712900400162,
0.012449700385332108
],
[
-1.9175080060958862,
0.07335741072893143,
0.0072067598812282085
],
[
-1.6435447931289673,
0.35761240124702454,
-0.2772711515426636
],
[
-1.5960224866867065,
0.29677292704582214,
-0.17545731365680695
],
[
-0.20239031314849854,
3.4016916751861572,
0.8002195954322815
],
[
-0.2742232382297516,
3.3806886672973633,
0.9028529524803162
],
[
-0.08899392187595367,
-3.271663188934326,
-1.29804265499115
],
[
-0.14538410305976868,
-3.252556800842285,
-1.2293040752410889
],
[
1.9306529760360718,
0.5231490135192871,
-0.4447740614414215
],
[
1.9735503196716309,
0.6266624331474304,
-0.46630144119262695
]
] |
[
[
346.69720458984375,
0.0021830000914633274,
-0.09860700368881226
],
[
0.0021830000914633274,
449.9849548339844,
12.134955406188965
],
[
-0.09860700368881226,
12.134955406188965,
177.4668426513672
]
] | true
| null | null | null | null | null | 3.520883
| 2.668849
| null |
CO_1179196630310152615303578
|
11791966303101526153035783288180761680429511049328654141140648726215022032949117611385156679591399102503162710768471304287447821854824297232292965937113494
|
1543517080858281513326856863066031618273937106892693149299313683961523574497391409467290248992787064218339912304998009908891976629463797070400754555986844
|
[
[
2.9777660369873047,
-3.61034893989563,
0
],
[
2.9777660369873047,
3.61034893989563,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.553994059562683,
0.8072500228881836,
4.588929176330566
],
[
1.5577219724655151,
0.8033210039138794,
11.679298400878906
],
[
2.9703519344329834,
2.623389959335327,
4.640852928161621
],
[
2.9691970348358154,
2.6236090660095215,
11.721570014953613
],
[
2.941396951675415,
-1.0513010025024414,
4.892388820648193
],
[
2.9472389221191406,
-1.0570499897003174,
11.97583293914795
],
[
4.350552082061768,
0.7826859951019287,
4.628602981567383
],
[
4.351663112640381,
0.7830680012702942,
11.718849182128906
],
[
2.910499095916748,
-0.0006990000256337225,
14.169848442077637
],
[
2.9063429832458496,
-0.020942000672221184,
7.094202995300293
],
[
1.5398240089416504,
-1.859529972076416,
0.059939999133348465
],
[
4.489741802215576,
1.7531490325927734,
7.149034023284912
],
[
1.5371509790420532,
1.8564239740371704,
14.115177154541016
],
[
1.5652559995651245,
1.8611860275268555,
7.015149116516113
],
[
0.15679800510406494,
-0.002248999895527959,
0.004356000106781721
],
[
0.15833400189876556,
0.025902999565005302,
7.089261054992676
],
[
1.5580259561538696,
-0.8096740245819092,
2.5001869201660156
],
[
1.5605319738388062,
-0.8139839768409729,
9.580740928649902
],
[
2.9388999938964844,
1.0545660257339478,
2.189379930496216
],
[
2.9306819438934326,
1.0601990222930908,
9.277558326721191
],
[
2.96825909614563,
-2.628844976425171,
2.4584009647369385
],
[
2.9811079502105713,
-2.62625789642334,
9.54757308959961
],
[
4.344905853271484,
-0.7828770279884338,
2.453819990158081
],
[
4.344624996185303,
-0.770995020866394,
9.531545639038086
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_3_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1056227375224610485791566
|
10562273752246104857915662538901758557092523850060961006188303661594677946531891063186301886322834487184647226427175474042795141195514813314718048752859141
| 2025-04-16T18:57:04
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -20.633057
|
[
[
1.2438089847564697,
0.15357142686843872,
-0.22154447436332703
],
[
-0.21049514412879944,
1.5322171449661255,
-0.7014749050140381
],
[
-0.51759934425354,
-0.9674662351608276,
-0.904873251914978
],
[
-0.9451523423194885,
-1.392215371131897,
-0.13663795590400696
],
[
0.29031333327293396,
2.0260462760925293,
-0.04099684953689575
],
[
-0.46160024404525757,
0.508099377155304,
-0.6076800227165222
],
[
-0.6045830249786377,
-1.9718542098999023,
-0.0778876394033432
],
[
0.10347822308540344,
-0.004139539785683155,
-0.11812903732061386
],
[
1.3890089988708496,
0.5491894483566284,
-0.26863324642181396
],
[
0.8887696862220764,
3.2633495330810547,
1.6928255558013916
],
[
-0.3210613429546356,
-0.4134310483932495,
-0.9729530811309814
],
[
-0.47509118914604187,
-3.1748669147491455,
0.2555498480796814
],
[
-0.7841837406158447,
1.3753619194030762,
1.706709384918213
],
[
0.08200865238904953,
2.3561041355133057,
0.6456933617591858
],
[
-0.8101096153259277,
-1.0808937549591064,
1.0276210308074951
],
[
1.1326854228973389,
-2.758955240249634,
-1.2775793075561523
]
] |
[
[
173.47512817382812,
1.7124849557876587,
-6.976926803588867
],
[
1.7124849557876587,
219.2355499267578,
2.4481050968170166
],
[
-6.976926803588867,
2.4481050968170166,
172.60401916503906
]
] | true
| null | null | null | null | null | 3.782198
| 1.912843
| null |
CO_1101228177735183795223657
|
11012281777351837952236572016450522638847378237832304829039231337276107544488413538571725311524029079532131328201544606853629232944146166877693568169599736
|
4978584287270608445410179256946278799528386495977983759674964764586301549981336242123946679548271788866593295314529037916519686035313006123689601245345596
|
[
[
6.618075847625732,
0,
0
],
[
0,
4.63265323638916,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
6.407134056091309,
0.8446329832077026,
0.7553930282592773
],
[
0.8026739954948425,
0.8344240188598633,
3.1372830867767334
],
[
5.899803161621094,
3.17103910446167,
0.20705300569534302
],
[
0.19074000418186188,
3.2007579803466797,
2.596489906311035
],
[
4.046178817749023,
0.8511130213737488,
6.433994770050049
],
[
3.1634979248046875,
0.9182860255241394,
4.072320938110352
],
[
3.4869959354400635,
3.2121870517730713,
5.876036167144775
],
[
2.5574800968170166,
3.2236831188201904,
3.5023250579833984
],
[
2.325045108795166,
1.7928470373153687,
1.436426043510437
],
[
1.422448992729187,
1.7185909748077393,
5.6422038078308105
],
[
1.875933051109314,
4.114832878112793,
0.9602429866790771
],
[
0.9083840250968933,
4.113752841949463,
5.192295074462891
],
[
4.77058219909668,
1.7357369661331177,
2.309957981109619
],
[
5.697412967681885,
1.7650330066680908,
4.710970878601074
],
[
4.255972862243652,
4.073241233825684,
1.8409589529037476
],
[
5.1343278884887695,
4.138290882110596,
4.270657062530518
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_3_341_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7394/MD_4239872089680469515317394.json
| null |
{"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1056652850640187435131617
|
10566528506401874351316176458690812779149701070660797272584843465977567103896029089150864622531818258294117379889168067764775662253176948331718735487695010
| 2025-04-16T15:44:21
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -47.885376
|
[
[
-0.8944337368011475,
-0.5517348647117615,
1.1017433404922485
],
[
0.15452523529529572,
0.26281628012657166,
-0.42652949690818787
],
[
0.7524816989898682,
-1.685469150543213,
-1.2817046642303467
],
[
-0.3548572063446045,
-0.8220789432525635,
0.7201411128044128
],
[
0.024587059393525124,
0.9541614651679993,
-0.23260779678821564
],
[
-0.9618899822235107,
0.09043092280626297,
0.638397753238678
],
[
0.004108389839529991,
-0.3345881402492523,
-0.03953133895993233
],
[
0.29984161257743835,
-0.6513835787773132,
-1.7595326900482178
],
[
0.18307775259017944,
1.2268563508987427,
0.9245849251747131
],
[
0.3994598984718323,
0.016231050714850426,
-0.6893128752708435
],
[
0.42267781496047974,
0.4715897738933563,
-0.8360227346420288
],
[
3.277261257171631,
2.6721155643463135,
1.8093159198760986
],
[
-0.47065794467926025,
0.10378904640674591,
1.3197641372680664
],
[
-4.861517429351807,
-0.13661764562129974,
0.294122576713562
],
[
-0.012623400427401066,
0.5697770714759827,
0.2687849998474121
],
[
2.0379104614257812,
-2.1858084201812744,
-1.8113726377487183
]
] |
[
[
19.011112213134766,
2.795999050140381,
0.5435159802436829
],
[
2.795999050140381,
9.821104049682617,
3.951119899749756
],
[
0.5435159802436829,
3.951119899749756,
16.691381454467773
]
] | true
| null | null | null | null | null | 4.872322
| 1.763416
| null |
CO_8738856581972237112813648
|
8738856581972237112813648690883777781287618440850729933988094096532558984888906571555852724086286710071864507775573226008605039944971738011537627567887812
|
4643623790191415875805752396991929425025331161666614692254271118072475502880135738741234996177637611264831590460807073175728037265299082462662741328386915
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
2.927299976348877,
0,
9.757667541503906
]
] |
[
[
1.7021570205688477,
-0.66252201795578,
3.3251049518585205
],
[
7.446579933166504,
-0.9862390160560608,
8.547402381896973
],
[
2.582314968109131,
2.139317035675049,
3.94213604927063
],
[
5.842968940734863,
-3.157845973968506,
8.613734245300293
],
[
5.789651870727539,
1.6699919700622559,
3.5738070011138916
],
[
6.13960599899292,
1.615604043006897,
8.351127624511719
],
[
4.317802906036377,
-0.4389660060405731,
3.730855941772461
],
[
4.291914939880371,
-0.7805520296096802,
8.698180198669434
],
[
1.3918659687042236,
0.6397799849510193,
1.0377429723739624
],
[
7.335637092590332,
0.489657998085022,
6.137238025665283
],
[
2.9138240814208984,
2.984622001647949,
1.4437600374221802
],
[
5.747100830078125,
-1.6705080270767212,
6.100249767303467
],
[
3.053162097930908,
-1.8115229606628418,
1.0931930541992188
],
[
3.3866639137268066,
-1.8794620037078857,
5.863718032836914
],
[
4.451416015625,
0.5838450193405151,
1.1095999479293823
],
[
4.122068881988525,
1.264799952507019,
6.49349308013916
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_10_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1056611421339056032726667
|
10566114213390560327266678517692718183277872349080248663583713738373488555992336586141784069079225875434096653012886287768249413495759219457055206423575580
| 2025-04-16T18:29:07
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.952728
|
[
[
-0.0779912918806076,
0.017069419845938683,
0.48549702763557434
],
[
-0.10723792016506195,
0.6248558163642883,
-0.5104879140853882
],
[
0.4173926115036011,
-0.12419355660676956,
0.07651171833276749
],
[
0.36891740560531616,
-0.36398959159851074,
0.00422867015004158
],
[
-0.021383630111813545,
0.07829207181930542,
0.12039913237094879
],
[
-0.35858044028282166,
-0.43169358372688293,
-0.01769131049513817
],
[
-0.07002457976341248,
-0.08686330169439316,
0.2102133333683014
],
[
0.23518991470336914,
0.627933144569397,
0.27264145016670227
],
[
0.33804193139076233,
0.11129298061132431,
-0.4018635153770447
],
[
0.23961825668811798,
0.3219940960407257,
0.09929355978965759
],
[
-0.06634130328893661,
-0.15907536447048187,
-0.3803066909313202
],
[
-0.5393844246864319,
-0.5985503792762756,
0.5026822686195374
],
[
-0.07098796218633652,
0.0991121232509613,
-0.25546276569366455
],
[
-0.18213234841823578,
-0.22610272467136383,
-0.14402951300144196
],
[
-0.10525307804346085,
0.10974880307912827,
-0.06154688820242882
]
] |
[
[
-4.577760219573975,
0.7488260269165039,
-0.6847450137138367
],
[
0.7488260269165039,
-4.676387786865234,
-0.08464600145816803
],
[
-0.6847450137138367,
-0.08464600145816803,
-4.280604839324951
]
] | true
| null | null | null | null | null | 0.949678
| 0.46824
| null |
CO_9246252661082428091535885
|
9246252661082428091535885018455359539201329156792121101851800514595435572546642804722075600843376897548188401920036155940558073450731521405685369307332022
|
4861695630346374544090436481528124341058549806859298819429276718377932744395432444939402384224240196257761163156838989587185349778392577379004893699470632
|
[
[
6.618076801300049,
0,
0
],
[
0,
6.618076801300049,
0
],
[
0,
0,
6.618076801300049
]
] |
[
[
0.07943200320005417,
6.565733909606934,
3.223315954208374
],
[
0.07678999751806259,
3.213444948196411,
6.582743167877197
],
[
6.449821949005127,
3.4676530361175537,
3.4848639965057373
],
[
3.2703890800476074,
0.209524005651474,
0.17535699903964996
],
[
3.3159399032592773,
6.570274829864502,
3.2314438819885254
],
[
3.4773380756378174,
3.44337797164917,
6.547236919403076
],
[
3.4275500774383545,
3.4419949054718018,
3.3848319053649902
],
[
1.5361000299453735,
1.6282470226287842,
1.683616042137146
],
[
1.564743995666504,
1.5418339967727661,
5.022312164306641
],
[
1.6159859895706177,
4.775753974914551,
1.6310689449310303
],
[
1.6285220384597778,
5.183365821838379,
5.241800785064697
],
[
5.134642124176025,
1.8070429563522339,
1.6153490543365479
],
[
5.030107021331787,
1.5166319608688354,
5.0281219482421875
],
[
5.131199836730957,
5.137164115905762,
1.5230629444122314
],
[
5.1369500160217285,
5.261702060699463,
5.203615188598633
]
] |
[
true,
true,
true
] |
Au15
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 15
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_vacancies_Vac_0_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1017755537034717683005114
|
10177555370347176830051147842823399755489029932210286625324605933669025557809451080420459929421250506920649565279437134642054959858692521274136991426874569
| 2025-04-16T17:43:54
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -17.956728
|
[
[
1.9672770500183105,
1.1953305006027222,
-3.0405704975128174
],
[
-5.348423004150391,
0.6789669990539551,
0.9286007285118103
],
[
-0.15912239253520966,
2.1914541721343994,
2.80985951423645
],
[
-4.524569034576416,
2.9720427989959717,
0.9591383934020996
],
[
-0.08481793850660324,
-3.7736053466796875,
-7.455216884613037
],
[
1.1712441444396973,
-1.2666877508163452,
-2.3461356163024902
],
[
1.811244249343872,
-3.3954594135284424,
-0.4803783595561981
],
[
3.0512993335723877,
3.9601998329162598,
5.388814926147461
],
[
4.2039103507995605,
-0.8393545746803284,
1.5783005952835083
],
[
-0.4846736192703247,
0.5661990642547607,
-0.9614598155021667
],
[
2.382211208343506,
-4.644949913024902,
-0.13415232300758362
],
[
-2.047725200653076,
1.3723167181015015,
2.341721534729004
],
[
0.27102625370025635,
-1.419723391532898,
-1.2236440181732178
],
[
-3.0470974445343018,
3.1832830905914307,
1.1606999635696411
],
[
0.7512338757514954,
-2.0524816513061523,
-2.2997846603393555
],
[
0.08699505031108856,
1.2722090482711792,
2.7745800018310547
]
] |
[
[
206.56179809570312,
-42.095970153808594,
-1.2696269750595093
],
[
-42.095970153808594,
213.21609497070312,
0.29101601243019104
],
[
-1.2696260213851929,
0.29101601243019104,
171.19467163085938
]
] | true
| null | null | null | null | null | 8.356288
| 4.245626
| null |
CO_8798285284026206567782670
|
8798285284026206567782670651706604284671988852991065934283180850721605983606219275866991201584374217060528923380776456843490600336917040273356150034331905
|
9465610126786600930823190604593351602304664149325335675286133654903940319055850053244471866653118849035232621563844522115509596828450822882830775397477647
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] |
[
[
0.19295699894428253,
0.5726249814033508,
0.4467729926109314
],
[
6.459977149963379,
5.934872150421143,
2.358038902282715
],
[
6.011436939239502,
4.48917293548584,
4.335208892822266
],
[
0.6637330055236816,
2.0042049884796143,
2.9625120162963867
],
[
2.7729740142822266,
1.4579750299453735,
0.5816249847412109
],
[
3.806968927383423,
5.324923992156982,
2.216938018798828
],
[
3.537990093231201,
3.9379470348358154,
0.05556600168347359
],
[
3.013329029083252,
2.6271181106567383,
2.53483510017395
],
[
2.0739591121673584,
0.2578360140323639,
2.752513885498047
],
[
1.069957971572876,
3.12943696975708,
0.748878002166748
],
[
1.4922900199890137,
4.47369384765625,
2.9218790531158447
],
[
1.9658329486846924,
5.608964920043945,
0.40283799171447754
],
[
4.833174228668213,
1.103247046470642,
2.064167022705078
],
[
5.196090221405029,
2.0915770530700684,
4.30475378036499
],
[
5.445743083953857,
3.587851047515869,
2.0832250118255615
],
[
4.408201217651367,
6.3431549072265625,
4.306056022644043
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_1364_2",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_1364_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1056855500331366484657610
|
10568555003313664846576103933877062094669056989005102518489777883087143207125436504181925289256193856928923208378202236006526611290070278452875669899428504
| 2025-04-16T18:56:45
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -72.347946
|
[
[
1.0680667161941528,
-0.30558890104293823,
-0.5546556115150452
],
[
1.0736546516418457,
-0.31826847791671753,
-0.4853546917438507
],
[
-0.4509015381336212,
-0.15778116881847382,
0.33910372853279114
],
[
-0.40144091844558716,
-0.15714728832244873,
0.5228514075279236
],
[
1.3926048278808594,
0.4848901927471161,
-0.1690116971731186
],
[
1.3592603206634521,
0.5206314325332642,
-0.322786808013916
],
[
-0.7014156579971313,
-0.18183955550193787,
-0.8007205724716187
],
[
-0.7377424240112305,
-0.15662254393100739,
-0.9026287198066711
],
[
-0.30010873079299927,
-0.045503970235586166,
0.06842289865016937
],
[
-0.13464322686195374,
-0.05509516969323158,
0.0015298699727281928
],
[
-1.0586328506469727,
-0.45467764139175415,
0.053603511303663254
],
[
-1.030605673789978,
-0.3989800810813904,
-0.14555786550045013
],
[
-1.0067696571350098,
0.42411381006240845,
0.004278600215911865
],
[
-1.0870046615600586,
0.4908689260482788,
0.043332818895578384
],
[
-0.27345970273017883,
-0.022234730422496796,
0.043158989399671555
],
[
-0.4084550142288208,
-0.001362259965389967,
0.010087469592690468
],
[
1.0662353038787842,
0.2982122600078583,
0.4706725776195526
],
[
1.077698826789856,
0.2750769853591919,
0.5371160507202148
],
[
1.4579869508743286,
-0.43829670548439026,
0.2890011966228485
],
[
1.3631359338760376,
-0.4905083477497101,
0.2788117527961731
],
[
-0.45851656794548035,
0.20562143623828888,
-0.5072919130325317
],
[
-0.35465535521507263,
0.1787337064743042,
-0.45043039321899414
],
[
-0.6860935688018799,
0.13980725407600403,
0.8268311619758606
],
[
-0.7681909203529358,
0.16568304598331451,
0.8497247099876404
]
] |
[
[
26.245269775390625,
0.006630000192672014,
-0.2096710056066513
],
[
0.006630000192672014,
3.990689992904663,
-15.677717208862305
],
[
-0.2096710056066513,
-15.677717208862305,
46.4820442199707
]
] | true
| null | null | null | null | null | 1.54963
| 0.986356
| null |
CO_7405753305485745915584478
|
7405753305485745915584478276202291033781582801007219197808148567954283137948989558246087119849450247267496104457193266030651682105904246149242419155878657
|
11356758215823877359495762361674051156828995379339580411763400668210191217223497890394055586953233444438869283284951579351616007692525781669706028522094846
|
[
[
2.9777660369873047,
-5.157641887664795,
-1.547292947769165
],
[
2.9777660369873047,
5.157641887664795,
1.547292947769165
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.3621439933776855,
0.6649330258369446,
5.036599159240723
],
[
1.3569610118865967,
0.6575139760971069,
12.11220645904541
],
[
3.053929090499878,
2.966212034225464,
5.329444885253906
],
[
3.0443379878997803,
2.9552009105682373,
12.395803451538086
],
[
2.673171043395996,
-1.8077670335769653,
4.2573561668396
],
[
2.671096086502075,
-1.817734956741333,
11.356158256530762
],
[
4.522993087768555,
0.4823949933052063,
4.86327600479126
],
[
4.53053617477417,
0.4925059974193573,
11.94485855102539
],
[
3.086909055709839,
-0.012076999992132187,
14.154379844665527
],
[
3.0743019580841064,
-0.008968000300228596,
7.083664894104004
],
[
1.7684669494628906,
-2.4513189792633057,
-0.46452099084854126
],
[
1.7774670124053955,
-2.451349973678589,
6.629727840423584
],
[
1.77605402469635,
2.423619031906128,
14.636387825012207
],
[
1.7867050170898438,
2.428368091583252,
7.5541157722473145
],
[
5.887454032897949,
-0.004701999947428703,
14.165246963500977
],
[
5.900138854980469,
0.038506001234054565,
7.0937581062316895
],
[
1.355483055114746,
-0.66914302110672,
2.0425479412078857
],
[
1.359660029411316,
-0.6556869745254517,
9.141624450683594
],
[
2.654649019241333,
1.8023560047149658,
2.8338959217071533
],
[
2.6743130683898926,
1.8093910217285156,
9.918468475341797
],
[
3.0435590744018555,
-2.955594062805176,
1.7783019542694092
],
[
3.052272081375122,
-2.9353139400482178,
8.86617374420166
],
[
4.520187854766846,
-0.47554999589920044,
2.2214879989624023
],
[
4.5336079597473145,
-0.4757939875125885,
9.305068016052246
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_8_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1057175622153185843511582
|
10571756221531858435115827071591083564878588356596417887196549558015941586209370572907356753839775750857391607056469994919846215290433352135099755409343156
| 2025-04-16T16:26:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -94.460861
|
[
[
0.23566575348377228,
0.3448263108730316,
0.39381247758865356
],
[
0.24258750677108765,
0.13127681612968445,
4.3045244216918945
],
[
4.0364298820495605,
0.06792785227298737,
0.06322120130062103
],
[
-0.26632604002952576,
3.454638957977295,
0.6886084079742432
],
[
-0.3945114016532898,
0.7779814004898071,
-0.08093888312578201
],
[
-0.023103760555386543,
-0.11467348784208298,
3.7256734371185303
],
[
-4.126001834869385,
-0.03706178069114685,
0.431692510843277
],
[
1.018919825553894,
3.9951868057250977,
0.15104050934314728
],
[
0.4857235252857208,
-0.2293114960193634,
0.42671647667884827
],
[
0.04548358917236328,
-2.299797773361206,
4.976104736328125
],
[
3.4898312091827393,
-0.13475129008293152,
0.21321943402290344
],
[
-0.1423003375530243,
-3.155792713165283,
-0.014140419661998749
],
[
-0.64607173204422,
0.04714816063642502,
0.5174007415771484
],
[
-0.09424286335706711,
-0.07771848887205124,
-1.5244852304458618
],
[
-4.48841667175293,
-0.6304720044136047,
0.1018180102109909
],
[
0.4165681004524231,
-3.8167271614074707,
0.3610062897205353
],
[
0.5411909818649292,
0.3891868591308594,
-0.10221195966005325
],
[
0.7346407175064087,
-0.05438502877950668,
-4.537539005279541
],
[
3.3698902130126953,
0.07833976298570633,
-0.08872924745082855
],
[
0.47697529196739197,
6.574534893035889,
-0.2148868590593338
],
[
-0.3173808455467224,
0.501706600189209,
-0.4410099685192108
],
[
1.0440586805343628,
0.21579159796237946,
-5.4358415603637695
],
[
-5.548007488250732,
0.023703180253505707,
1.1634632349014282
],
[
0.21951772272586823,
-1.7367907762527466,
0.5923953056335449
],
[
0.3860219419002533,
-0.4518839120864868,
-0.47368040680885315
],
[
0.0992126315832138,
-0.08294720202684402,
-5.694945812225342
],
[
-2.327427387237549,
-0.22659413516521454,
-0.07344584167003632
],
[
-0.0453529916703701,
-3.8045358657836914,
0.628250241279602
],
[
-0.17984625697135925,
-0.30826377868652344,
-0.7306106090545654
],
[
0.05620266869664192,
-0.41621291637420654,
0.4650333821773529
],
[
1.45040762424469,
-0.13574175536632538,
0.1288449466228485
],
[
0.1500946581363678,
1.3599084615707397,
0.16257241368293762
],
[
0.09960276633501053,
-0.24848921597003937,
-0.08351069688796997
]
] |
[
[
78.62124633789062,
0.3919059932231903,
-2.5830509662628174
],
[
0.3919059932231903,
77.79458618164062,
-0.9425309896469116
],
[
-2.5830509662628174,
-0.9425309896469116,
78.7161865234375
]
] | true
| null | null | null | null | null | 6.595316
| 2.88355
| null |
CO_1081640051931315046236078
|
1081640051931315046236078665307195238025930756276888078280554261523797829836921875581668373535231500474939271223667210353633731913717037270982281315198602
|
1457317190657239107365225779660174029836877922805463978481642583391249199099102654683272605106746186156138667437219492835816233547016005886394705770279728
|
[
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] |
[
[
0.029342999681830406,
0.06323099881410599,
0.028304999694228172
],
[
2.0837841033935547,
2.0309998989105225,
7.490839958190918
],
[
7.432619094848633,
2.1336169242858887,
2.1130530834198
],
[
2.0933570861816406,
7.507771015167236,
1.9256019592285156
],
[
4.1807050704956055,
8.24413013458252,
0.040445998311042786
],
[
6.242940902709961,
2.1008729934692383,
7.952243804931641
],
[
4.925193786621094,
2.099932909011841,
2.0008349418640137
],
[
6.201406002044678,
7.991805076599121,
2.0788419246673584
],
[
0.007034999784082174,
4.076862812042236,
0.021456999704241753
],
[
1.9984019994735718,
6.126320838928223,
7.94005823135376
],
[
7.974441051483154,
6.215918064117432,
2.0378050804138184
],
[
2.145176887512207,
4.950838088989258,
2.1387999057769775
],
[
4.173070907592773,
4.042934894561768,
8.247712135314941
],
[
6.292086124420166,
6.222462177276611,
8.205625534057617
],
[
4.481773853302002,
6.295497894287109,
1.9968140125274658
],
[
6.145627975463867,
4.521874904632568,
2.1230430603027344
],
[
0.016176000237464905,
0.026465000584721565,
4.001081943511963
],
[
1.9938199520111084,
1.915578007698059,
5.006031036376953
],
[
7.970477104187012,
2.0255889892578125,
6.206822872161865
],
[
2.1277270317077637,
7.834601879119873,
6.308372974395752
],
[
4.057261943817139,
0.00031400000443682075,
4.106924057006836
],
[
6.171946048736572,
2.1066999435424805,
4.500216960906982
],
[
4.503435134887695,
2.0295538902282715,
6.193535804748535
],
[
6.193647861480713,
8.240619659423828,
6.141444206237793
],
[
8.260777473449707,
4.184504985809326,
4.135939121246338
],
[
2.0702381134033203,
6.235951900482178,
4.51922607421875
],
[
8.258527755737305,
6.263296127319336,
6.194478988647461
],
[
2.062134027481079,
4.387359142303467,
6.128726005554199
],
[
4.087447166442871,
4.11651086807251,
4.183411121368408
],
[
6.181309223175049,
6.2966790199279785,
4.264863967895508
],
[
4.220061779022217,
6.155539035797119,
6.264915943145752
],
[
6.239096164703369,
4.226420879364014,
6.1882548332214355
],
[
2.0089550018310547,
2.159245014190674,
2.1442720890045166
]
] |
[
true,
true,
true
] |
Au33
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_crowdion_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1057213490027749163960321
|
10572134900277491639603213609714221859565225198806246564908659715047203715185915963224893868200995227632842782817117595745788169768486538425927245502702824
| 2025-04-16T18:11:35
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.409702
|
[
[
-1.2540067434310913,
-0.4901667833328247,
0.19263435900211334
],
[
0.6156948804855347,
0.46501994132995605,
-0.29957398772239685
],
[
0.571002185344696,
-0.19689281284809113,
-0.5228019952774048
],
[
-0.13306379318237305,
-0.8113595247268677,
-0.06642681360244751
],
[
0.3601844012737274,
0.7133858799934387,
-1.11660635471344
],
[
-0.1383747160434723,
0.5604875087738037,
0.5541452169418335
],
[
0.4839646518230438,
-0.7815245389938354,
-0.2700795531272888
],
[
-0.16777470707893372,
0.02067296952009201,
-0.42268016934394836
],
[
0.05380016937851906,
0.044531818479299545,
-0.03534644842147827
],
[
-0.015695730224251747,
-0.3841535151004791,
-0.23420757055282593
],
[
0.16089202463626862,
0.4067304730415344,
-0.260090708732605
],
[
2.401660680770874,
1.0191043615341187,
1.0819671154022217
],
[
-0.28693506121635437,
-0.045963969081640244,
0.5378435850143433
],
[
-3.148836135864258,
0.08968514949083328,
0.9976343512535095
],
[
0.0708470493555069,
0.009075749665498734,
0.3330591917037964
],
[
0.42662978172302246,
-0.6184009313583374,
-0.4692023694515228
]
] |
[
[
-2.2661828994750977,
5.520387172698975,
2.2823920249938965
],
[
5.520387172698975,
-9.841650009155273,
-0.11205799877643585
],
[
2.2823920249938965,
-0.11205799877643585,
-1.9759589433670044
]
] | true
| null | null | null | null | null | 3.304313
| 1.025123
| null |
CO_1752429056988601941435675
|
1752429056988601941435675324565854841478265819475480053482705378639576802549240092819092109965720370041160369050201835095893520432740322661769719274292070
|
212231084276959999657373195881230637733519371932206720053685653582653794058214358588665597505596653054956102634714227008638611663539595980977782553159134
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
12.684967994689941
]
] |
[
[
1.712380051612854,
-0.6609659790992737,
3.320380926132202
],
[
1.5211869478225708,
-0.9459819793701172,
8.67494010925293
],
[
2.6296730041503906,
2.064985990524292,
3.92118501663208
],
[
2.932692050933838,
1.9870810508728027,
8.956138610839844
],
[
2.7943780422210693,
-3.3784399032592773,
3.647819995880127
],
[
3.1974539756774902,
-3.5190789699554443,
8.367608070373535
],
[
4.274896144866943,
-0.369843989610672,
3.8001489639282227
],
[
4.38136100769043,
-0.6925950050354004,
8.882163047790527
],
[
1.4008909463882446,
0.5736380219459534,
0.8899809718132019
],
[
1.5337779521942139,
0.5715320110321045,
6.080904006958008
],
[
2.9403738975524902,
2.9719960689544678,
1.292889952659607
],
[
2.755614995956421,
3.5053319931030273,
6.195380210876465
],
[
3.0482840538024902,
-1.9474289417266846,
0.7566189765930176
],
[
3.28828501701355,
-1.902184009552002,
5.765697956085205
],
[
4.420467853546143,
0.5453680157661438,
0.9788230061531067
],
[
4.178108215332031,
1.1965839862823486,
6.530663967132568
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_4_17"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1057722229873855315066651
|
10577222298738553150666517388674303186345091494441536153461765208775447541722867879662831318547950808703657372509306650542886106463481846166698832625428314
| 2025-04-16T20:36:03
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -98.175255
|
[
[
0.013537170365452766,
0.5873494148254395,
-0.1933186948299408
],
[
0.08196794241666794,
0.4102451503276825,
0.4022064208984375
],
[
0.08485539257526398,
0.10380533337593079,
0.4840988516807556
],
[
-0.3628902733325958,
0.5871407985687256,
-0.20603348314762115
],
[
-0.8588722348213196,
-0.0976586863398552,
0.1224924698472023
],
[
-0.39244043827056885,
-0.4647352695465088,
-0.04610835015773773
],
[
-0.54642254114151,
-0.2689419984817505,
-0.02527575008571148
],
[
-0.0884961187839508,
-0.2671484351158142,
0.44478854537010193
],
[
0.4151899516582489,
-0.4233573079109192,
-0.2710772752761841
],
[
-0.0069542801938951015,
-0.23465006053447723,
0.20949608087539673
],
[
0.09457924962043762,
-0.15870432555675507,
0.31755414605140686
],
[
0.17061345279216766,
-0.8225207328796387,
-0.3853304386138916
],
[
-0.902338445186615,
-0.20017337799072266,
-0.16087208688259125
],
[
-0.9863072633743286,
0.4708002209663391,
0.04927017167210579
],
[
-0.9228103756904602,
0.027431540191173553,
-0.3354801833629608
],
[
0.39833924174308777,
0.2833307385444641,
-0.09844154119491577
],
[
0.013456599786877632,
0.038691770285367966,
-1.2540794610977173
],
[
0.5476893186569214,
0.1292492151260376,
1.193418025970459
],
[
0.9281327724456787,
-0.29034140706062317,
0.05530251935124397
],
[
-0.2814863324165344,
-0.13996630907058716,
0.011416880413889885
],
[
0.24424615502357483,
-0.3215567469596863,
0.2308070957660675
],
[
0.21496407687664032,
0.1113806962966919,
0.1687946319580078
],
[
-0.14844249188899994,
-0.1598961353302002,
-0.02743208035826683
],
[
-0.1595890372991562,
0.3131987154483795,
-0.12735264003276825
],
[
1.0863155126571655,
0.08421801030635834,
-0.008077150210738182
],
[
-0.04745391011238098,
-0.0337638184428215,
0.2070416957139969
],
[
0.7949184775352478,
0.32371681928634644,
-0.049125850200653076
],
[
0.40454259514808655,
0.4193819761276245,
-0.41185522079467773
],
[
-0.07015327364206314,
-0.29056817293167114,
-0.06024419888854027
],
[
0.02610165998339653,
0.24934685230255127,
-0.1266697347164154
],
[
-0.0034839599393308163,
-0.088121697306633,
0.245871901512146
],
[
0.2587283253669739,
0.12257356941699982,
-0.35530152916908264
]
] |
[
[
-7.044220924377441,
1.3054879903793335,
0.6540200114250183
],
[
1.305487036705017,
-4.324447154998779,
0.29606500267982483
],
[
0.6540200114250183,
0.29606500267982483,
2.429900884628296
]
] | true
| null | null | null | null | null | 1.319438
| 0.631558
| null |
CO_8622187069319766605622109
|
8622187069319766605622109356260935887041404307870484433048421713554562254437215164527742545024582370387531854654044765084096931749614669686667924824668901
|
748871961257322804124636367659860952781038658135850975617659872657901360629949807701098326270999252120730146159032157117753624966982472255014757749005820
|
[
[
10.718164443969727,
3.215449094772339,
0
],
[
0,
10.718164443969727,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.6308820247650146,
2.718817949295044,
1.3198210000991821
],
[
2.812098979949951,
2.5090770721435547,
4.020826816558838
],
[
2.610724925994873,
8.153973579406738,
1.5702929496765137
],
[
2.684860944747925,
7.926485061645508,
4.391631126403809
],
[
8.227486610412598,
2.5316779613494873,
1.317052960395813
],
[
8.202542304992676,
2.8558781147003174,
4.081888198852539
],
[
8.170221328735352,
8.002655029296875,
1.6071319580078125
],
[
8.047728538513184,
8.193504333496094,
4.291900157928467
],
[
2.466362953186035,
10.83608627319336,
0.6764360070228577
],
[
2.547461986541748,
10.570801734924316,
3.398883104324341
],
[
2.5904510021209717,
5.484060764312744,
0.7473090291023254
],
[
2.808032989501953,
5.397529125213623,
3.5549890995025635
],
[
8.219828605651855,
10.62188720703125,
0.512220025062561
],
[
8.235102653503418,
10.72774600982666,
3.2698559761047363
],
[
8.154354095458984,
5.23790979385376,
0.6585990190505981
],
[
7.9731597900390625,
5.517825126647949,
3.452173948287964
],
[
10.600159645080566,
3.2587571144104004,
5.468316078186035
],
[
10.588688850402832,
13.862606048583984,
2.5709760189056396
],
[
10.445199012756348,
8.541192054748535,
0.22669300436973572
],
[
0.1433819979429245,
5.23764181137085,
3.006894111633301
],
[
5.214081764221191,
10.702474594116211,
0.06700500100851059
],
[
5.306093215942383,
10.830931663513184,
2.828389883041382
],
[
5.424570083618164,
5.325427055358887,
5.389625072479248
],
[
5.3937177658081055,
5.462069034576416,
2.61641001701355
],
[
10.429672241210938,
5.926957130432129,
1.7820839881896973
],
[
0.030486000701785088,
2.7169370651245117,
4.494011878967285
],
[
10.599449157714844,
11.047377586364746,
2.0485599040985107
],
[
10.65719223022461,
11.140180587768555,
4.830088138580322
],
[
5.462870121002197,
2.7945399284362793,
2.176063060760498
],
[
5.510012149810791,
2.582361936569214,
4.945493221282959
],
[
5.398417949676514,
8.200080871582031,
2.069175958633423
],
[
5.341659069061279,
8.022357940673828,
4.8775200843811035
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_6_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1057914027016535113820328
|
10579140270165351138203282819581726992719724673225483130240350257753914525321165809912975773795426300245189482493063197282692994262931177540146494624011737
| 2025-04-16T20:08:41
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.352089
|
[
[
-2.5889155864715576,
-4.560544490814209,
1.5429366827011108
],
[
-4.342365741729736,
1.8628621101379395,
-1.874488353729248
],
[
-0.4538688659667969,
-4.539992332458496,
-1.780956506729126
],
[
0.43811875581741333,
-1.5174328088760376,
0.41669249534606934
],
[
-1.413131833076477,
1.623125672340393,
-0.0758221298456192
],
[
-2.743121862411499,
-1.4577702283859253,
0.742305338382721
],
[
1.5909420251846313,
-1.7574033737182617,
1.2598720788955688
],
[
-1.2594980001449585,
1.057399868965149,
-3.212775707244873
],
[
0.9728018641471863,
-1.847484827041626,
1.065373420715332
],
[
-1.3508508205413818,
5.936704635620117,
-4.652687072753906
],
[
1.8463059663772583,
2.641597270965576,
1.2720139026641846
],
[
-0.5074388980865479,
1.2297940254211426,
1.3821035623550415
],
[
-1.1999109983444214,
2.0072858333587646,
0.7474049925804138
],
[
0.4487021565437317,
-1.7579128742218018,
0.9958341717720032
],
[
1.46410071849823,
1.6630587577819824,
3.927475690841675
],
[
1.7268680334091187,
-2.283146619796753,
-1.6531188488006592
],
[
3.7051868438720703,
3.395644187927246,
3.017763137817383
],
[
1.6562302112579346,
1.869088888168335,
-0.3832738697528839
],
[
2.0118446350097656,
4.08568000793457,
0.8913622498512268
],
[
-3.7264280319213867,
4.323851585388184,
-1.4179319143295288
],
[
3.2222328186035156,
0.6573023200035095,
-0.5323795080184937
],
[
2.763108491897583,
0.06741928309202194,
-2.9258108139038086
],
[
1.1496057510375977,
2.7368931770324707,
-0.8414906859397888
],
[
0.8282265663146973,
-2.6292614936828613,
0.940920889377594
],
[
3.616306781768799,
-2.269256353378296,
1.5677136182785034
],
[
0.1476685255765915,
-5.756751537322998,
2.9620981216430664
],
[
-2.8061084747314453,
-2.8598406314849854,
-1.2383326292037964
],
[
0.07511907815933228,
-2.7846314907073975,
-1.3083785772323608
],
[
-0.8819637298583984,
0.36836186051368713,
-0.8575775027275085
],
[
-1.5659761428833008,
-2.3312089443206787,
1.573681354522705
],
[
-1.980477213859558,
1.295829176902771,
-0.2669803500175476
],
[
-0.8436459898948669,
1.531063199043274,
-1.283612847328186
]
] |
[
[
349.8805847167969,
2.1076009273529053,
2.0106968879699707
],
[
2.1076009273529053,
353.3083190917969,
-0.35254499316215515
],
[
2.0106968879699707,
-0.35254499316215515,
355.7987365722656
]
] | true
| null | null | null | null | null | 7.662686
| 3.62707
| null |
CO_1228640046649609389355283
|
12286400466496093893552834943583200952937554411799355007124545281063014293925112032936156792556663765208523609790693694985445713160081261590353793160844918
|
6501940249961446245359325511203160216213982275948548347497860495437675116669524090177847162310741580893354114686125052215223817426371063132593160594291238
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
5.839803218841553
]
] |
[
[
8.154138565063477,
0.045570001006126404,
0.8972560167312622
],
[
0.023785000666975975,
8.309144973754883,
3.941983938217163
],
[
0.08576799929141998,
4.378289222717285,
0.9607790112495422
],
[
0.03201200067996979,
4.1483330726623535,
3.90057110786438
],
[
4.043187141418457,
0.05056599900126457,
1.081117033958435
],
[
4.03938102722168,
0.10227099806070328,
3.732213020324707
],
[
4.168984889984131,
4.240901947021484,
0.8246099948883057
],
[
4.2760701179504395,
4.256107807159424,
4.011707782745361
],
[
8.218252182006836,
2.2220311164855957,
2.2991890907287598
],
[
0.07261999696493149,
1.9506850242614746,
5.4367780685424805
],
[
0.023053999990224838,
6.209599018096924,
2.4786601066589355
],
[
0.18988700211048126,
6.232272148132324,
5.232899188995361
],
[
4.250372886657715,
2.1692099571228027,
2.3689069747924805
],
[
4.091238021850586,
2.105009078979492,
5.237112998962402
],
[
4.284587860107422,
6.163343906402588,
2.271001100540161
],
[
4.218576908111572,
6.486641883850098,
5.380610942840576
],
[
1.7646360397338867,
8.187257766723633,
2.2348270416259766
],
[
2.023423910140991,
8.331629753112793,
5.343280792236328
],
[
2.114232063293457,
4.139926910400391,
2.357063055038452
],
[
2.2001121044158936,
3.9499239921569824,
5.306829929351807
],
[
6.126380920410156,
8.266555786132812,
2.5187530517578125
],
[
5.983641147613525,
8.318078994750977,
5.41027307510376
],
[
6.198464870452881,
4.043219089508057,
2.4036779403686523
],
[
6.334729194641113,
4.207519054412842,
5.377388954162598
],
[
2.0014350414276123,
2.0764360427856445,
0.9693329930305481
],
[
2.0055999755859375,
2.1594839096069336,
3.6179099082946777
],
[
2.2273108959198,
6.232533931732178,
0.9334759712219238
],
[
2.262732982635498,
6.317695140838623,
3.863538980484009
],
[
6.2205328941345215,
2.0284500122070312,
0.8950449824333191
],
[
6.371702194213867,
2.1128039360046387,
3.9197449684143066
],
[
6.470619201660156,
6.2107977867126465,
0.9577829837799072
],
[
6.318601131439209,
6.171496868133545,
3.9465949535369873
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_5_1364_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0155/MD_5802351884950743403240155.json
| null |
{"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4600339895568720423281682
|
4600339895568720423281682357731713034280772138336522258804143513613847011287564483915903169783867616667543072560379258178744513085314217797860240647272711
| 2025-04-16T15:23:03
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -93.209389
|
[
[
0.08738435059785843,
0.006093509960919619,
-0.4160167872905731
],
[
0.2676076889038086,
-0.044231679290533066,
0.19202837347984314
],
[
0.26573050022125244,
-0.3423057198524475,
0.011049100197851658
],
[
-0.2656318247318268,
-0.28760838508605957,
-0.36819764971733093
],
[
0.24316811561584473,
-0.032378848642110825,
-0.017928609624505043
],
[
0.11772284656763077,
-0.6994524002075195,
-0.18464982509613037
],
[
-0.3657839596271515,
-0.31096431612968445,
-0.02132638916373253
],
[
0.09894122183322906,
0.03603627160191536,
-0.17204608023166656
],
[
0.41706836223602295,
0.02493412047624588,
0.17280608415603638
],
[
0.028066430240869522,
0.6069743037223816,
0.2936517298221588
],
[
0.3830937147140503,
0.198053240776062,
0.5595554113388062
],
[
0.0011927200248464942,
-0.12158404290676117,
-0.1356886327266693
],
[
-0.3558283746242523,
0.11119963228702545,
0.048448119312524796
],
[
-0.055472660809755325,
0.37519770860671997,
0.10533855110406876
],
[
0.004014410078525543,
0.11528100818395615,
-0.503134548664093
],
[
0.5082337260246277,
0.3391336500644684,
0.5742419958114624
],
[
-0.2066008597612381,
0.23144502937793732,
-1.04560124874115
],
[
-0.05138682946562767,
0.3439607322216034,
0.4338856041431427
],
[
-0.17667679488658905,
0.10211324691772461,
0.12400396168231964
],
[
-0.4998193383216858,
0.19960874319076538,
-0.1406562775373459
],
[
0.16371996700763702,
-0.006525740027427673,
0.14117564260959625
],
[
0.04305576905608177,
-0.08675985783338547,
-0.0820598378777504
],
[
-0.26242655515670776,
0.1462251842021942,
-0.2800118923187256
],
[
0.020696129649877548,
0.3648208677768707,
-0.040944501757621765
],
[
0.1191786676645279,
-0.18123899400234222,
0.08621057122945786
],
[
-0.26591956615448,
-0.1755169779062271,
-0.03263054043054581
],
[
0.15551523864269257,
-0.2632250487804413,
0.18818004429340363
],
[
-0.08711498230695724,
-0.20527629554271698,
0.18164652585983276
],
[
-0.5696472525596619,
-0.39809122681617737,
0.1068110391497612
],
[
0.039608560502529144,
-0.035129521042108536,
0.04063086956739426
],
[
-0.003277899930253625,
0.10198330879211426,
0.4315987825393677
],
[
0.20311258733272552,
-0.11296629160642624,
-0.2493007928133011
]
] |
[
[
-21.79229164123535,
0.12540000677108765,
-0.05166900157928467
],
[
0.12540100514888763,
-10.182347297668457,
0.16898000240325928
],
[
-0.05166900157928467,
0.16898000240325928,
-13.69227409362793
]
] | true
| null | null | null | null | null | 1.090657
| 0.432731
| null |
CO_9236884830667811241874169
|
9236884830667811241874169409550279524891517316905243356657227700880579849900142451551456570341686444455076624220122455713509463242763234397213761944231394
|
6620641558349758499179786311248143919879770427226119921398069530167176311409331546395019259938379848823294106820184363563360870939262789767481546209506348
|
[
[
10.718164443969727,
0,
0
],
[
0,
13.933612823486328,
0
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.650904893875122,
2.723944902420044,
1.3184340000152588
],
[
2.8571369647979736,
2.552454948425293,
4.0182108879089355
],
[
2.624392032623291,
8.316548347473145,
1.4559439420700073
],
[
2.6848249435424805,
8.24409008026123,
4.24172306060791
],
[
7.907752990722656,
2.52052903175354,
1.210669994354248
],
[
8.151862144470215,
2.9005069732666016,
3.994645118713379
],
[
8.129997253417969,
8.095595359802246,
1.4352049827575684
],
[
7.993224143981934,
8.161999702453613,
4.219254016876221
],
[
2.476630926132202,
13.866442680358887,
0.7912709712982178
],
[
2.5681369304656982,
13.438532829284668,
3.5302770137786865
],
[
2.629689931869507,
5.447132110595703,
0.7510510087013245
],
[
2.8367409706115723,
5.419689178466797,
3.5748069286346436
],
[
8.116129875183105,
13.74744987487793,
0.6327639818191528
],
[
8.097833633422852,
13.907958984375,
3.390918016433716
],
[
7.98498010635376,
5.257883071899414,
0.8426290154457092
],
[
7.962047100067139,
5.506779193878174,
3.508466958999634
],
[
10.71068000793457,
13.796360969543457,
5.299756050109863
],
[
0.005386000033468008,
13.64264965057373,
2.4555089473724365
],
[
10.682276725769043,
5.314781188964844,
0.1911650002002716
],
[
0.18942399322986603,
5.248875141143799,
2.969789981842041
],
[
5.1589579582214355,
13.84957504272461,
0.012374999932944775
],
[
5.240445137023926,
0.12071199715137482,
2.790990114212036
],
[
5.369678974151611,
5.30499792098999,
5.393999099731445
],
[
5.370025157928467,
5.4483561515808105,
2.6057050228118896
],
[
10.599047660827637,
2.713120937347412,
1.779270052909851
],
[
0.19947099685668945,
2.749803066253662,
4.551558971405029
],
[
0.006510999985039234,
8.06797981262207,
2.1933250427246094
],
[
10.717864990234375,
8.097555160522461,
4.937252044677734
],
[
5.402504920959473,
2.8198060989379883,
2.1929690837860107
],
[
5.492524147033691,
2.595453977584839,
4.94526481628418
],
[
5.3704352378845215,
8.162101745605469,
2.105354070663452
],
[
5.303104877471924,
8.113592147827148,
4.927766799926758
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_2_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4598570988672930695230553
|
4598570988672930695230553732313699835087386555656580188524565495322446197875443366497629868464373941257480020993628270620577436872763189930031105647244693
| 2025-04-16T16:55:31
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.435165
|
[
[
0.07530432194471359,
-0.13261069357395172,
0.11171960085630417
],
[
0.04647962003946304,
-0.09876465052366257,
0.1416924148797989
],
[
0.0976364016532898,
-0.6206713318824768,
0.3409605026245117
],
[
-0.05629950016736984,
-0.24246500432491302,
-0.3257554769515991
],
[
-0.15458707511425018,
0.11427269876003265,
0.0880274772644043
],
[
0.003261090023443103,
0.04071582853794098,
0.0039233798161149025
],
[
-0.0065431599505245686,
0.10719379782676697,
0.013759150169789791
],
[
0.029662009328603745,
0.10812713205814362,
-0.19605539739131927
],
[
0.2400234341621399,
-0.1331380009651184,
-0.09193488955497742
],
[
0.02357921004295349,
0.099184550344944,
-0.14518792927265167
],
[
0.033062808215618134,
0.24840401113033295,
-0.030675960704684258
],
[
-0.07352106273174286,
0.328762948513031,
0.26265838742256165
],
[
-0.020629800856113434,
0.3763812184333801,
-0.3573600649833679
],
[
0.019837919622659683,
0.2397093027830124,
0.1393989771604538
],
[
-0.32841256260871887,
0.011207999661564827,
0.09418801218271255
],
[
0.07101012021303177,
-0.44614478945732117,
-0.049165040254592896
]
] |
[
[
-26.734981536865234,
0.28372499346733093,
-0.3094710111618042
],
[
0.28372499346733093,
-20.85483169555664,
-0.8643350005149841
],
[
-0.3094710111618042,
-0.8643350005149841,
-22.888383865356445
]
] | true
| null | null | null | null | null | 0.714857
| 0.30122
| null |
CO_9297811238933108955705814
|
929781123893310895570581474651468957643641507818818886991568369074652067826424898481260913533256097795706186821072959610453034975891509040975907332763702
|
762083492268095463826581701478993142168917510850759060505239030889925213628416392324466083391422490681764373786425936949186099398264017510718007775611342
|
[
[
2.9381139278411865,
-6.6156511306762695,
0
],
[
2.9381139278411865,
6.6156511306762695,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.4996089935302734,
-0.7557060122489929,
3.5081450939178467
],
[
1.4694370031356812,
-0.9376580119132996,
8.544614791870117
],
[
2.6253280639648438,
2.0862131118774414,
3.8079988956451416
],
[
2.83205509185791,
2.000581979751587,
8.62242603302002
],
[
3.0472960472106934,
-3.3828229904174805,
3.5557119846343994
],
[
3.1418349742889404,
-3.378645896911621,
8.38831615447998
],
[
4.456668853759766,
-0.736037015914917,
3.6760590076446533
],
[
4.419380187988281,
-0.8322569727897644,
8.57357406616211
],
[
1.3646609783172607,
0.809552013874054,
1.1660419702529907
],
[
1.2466720342636108,
0.4163689911365509,
6.121828079223633
],
[
2.851736068725586,
3.2048370838165283,
1.336169958114624
],
[
3.1155149936676025,
3.574418067932129,
6.09804105758667
],
[
3.046433925628662,
-2.006951093673706,
1.2055740356445312
],
[
3.1180009841918945,
-1.920071005821228,
5.955546855926514
],
[
4.471175193786621,
0.7545400261878967,
1.1916810274124146
],
[
4.304022789001465,
1.1036369800567627,
6.309614181518555
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_2_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4605943187615384156259253
|
4605943187615384156259253945994065169885810489396052761013428201771736853022073280261679378037619151344650555696671459151520953320144382627590916380039891
| 2025-04-16T15:44:05
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -72.946075
|
[
[
-0.44293591380119324,
-0.22677545249462128,
1.0488117933273315
],
[
-0.5038414001464844,
0.24859818816184998,
0.019125960767269135
],
[
0.2979084253311157,
-0.506083071231842,
-0.033367570489645004
],
[
0.243252694606781,
-0.3954852521419525,
0.08682700991630554
],
[
-0.14391249418258667,
0.2362165004014969,
0.4662509858608246
],
[
-0.5231736302375793,
-0.4596780240535736,
0.24426677823066711
],
[
-0.448759526014328,
-0.17980137467384338,
0.3766798675060272
],
[
0.5954020619392395,
0.6273415684700012,
-0.22512571513652802
],
[
0.38843467831611633,
-0.28548964858055115,
0.049070801585912704
],
[
0.5085650086402893,
1.1528887748718262,
-0.32121163606643677
],
[
0.06153025105595589,
0.05249635875225067,
-0.41060858964920044
],
[
-0.33911678194999695,
-0.4461875855922699,
-0.05568110942840576
],
[
-0.3301750719547272,
0.2255047857761383,
0.27396175265312195
],
[
-0.6417146921157837,
0.10593856126070023,
-0.4388582706451416
],
[
-0.3621360659599304,
-0.008249539881944656,
0.09867841005325317
],
[
0.5937728881835938,
-0.6550773978233337,
-1.0711740255355835
],
[
-0.230377659201622,
0.17923101782798767,
0.5664525032043457
],
[
0.16202685236930847,
0.6576154828071594,
-0.30632686614990234
],
[
0.6291835308074951,
0.2636280953884125,
-0.971518874168396
],
[
-0.39754050970077515,
0.33607029914855957,
0.11386846005916595
],
[
0.600726842880249,
-0.1765953153371811,
-0.43025779724121094
],
[
0.2476036548614502,
-0.39829742908477783,
0.43690985441207886
],
[
-0.04369879886507988,
0.2653162181377411,
-0.47429001331329346
],
[
0.07935384660959244,
-0.612742006778717,
0.9566409587860107
]
] |
[
[
-7.615692138671875,
1.2002090215682983,
-1.2882479429244995
],
[
1.2002090215682983,
-6.6669230461120605,
-0.6968910098075867
],
[
-1.2882479429244995,
-0.6968910098075867,
3.882333993911743
]
] | true
| null | null | null | null | null | 1.388923
| 0.731494
| null |
CO_4583143755040342259561361
|
4583143755040342259561361284100349729570658960378739797843028676337752673784556645175259384012695775433608603385250661100561169549431665585326527076671154
|
2984278050902544665763071713198842799222665039397864029330957964346882296046549149693432240181478550989930874763805843782058474358434318873337179841605514
|
[
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
18.42559242248535
]
] |
[
[
1.5375269651412964,
0.9354580044746399,
4.664401054382324
],
[
1.6119259595870972,
0.8359490036964417,
11.786772727966309
],
[
2.8971519470214844,
3.757625102996826,
4.824344158172607
],
[
2.965217113494873,
3.6173300743103027,
11.889867782592773
],
[
2.9798600673675537,
-1.7090619802474976,
4.591466903686523
],
[
3.189033031463623,
-1.632585048675537,
11.737863540649414
],
[
4.447394847869873,
1.0099509954452515,
4.76266622543335
],
[
4.386736869812012,
0.842149019241333,
11.948638916015625
],
[
2.939769983291626,
-0.03876100108027458,
18.360822677612305
],
[
2.8466060161590576,
-0.22716699540615082,
7.055335998535156
],
[
4.4555277824401855,
2.397152900695801,
0.05807499960064888
],
[
1.5164010524749756,
-2.4820380210876465,
7.045691013336182
],
[
1.584089994430542,
2.484010934829712,
18.309551239013672
],
[
1.7703360319137573,
2.50162410736084,
7.164216995239258
],
[
0.07481899857521057,
-0.05920200049877167,
18.354843139648438
],
[
2.9078619480133057,
-4.838748931884766,
7.262729167938232
],
[
1.4921619892120361,
-0.9600020051002502,
2.2094879150390625
],
[
1.3549020290374756,
-1.0374579429626465,
9.54673957824707
],
[
2.7677440643310547,
1.619407057762146,
2.4644269943237305
],
[
3.0798580646514893,
1.5697929859161377,
9.46292495727539
],
[
2.737751007080078,
-3.535428047180176,
2.4176619052886963
],
[
3.0275700092315674,
-3.277956962585449,
9.490583419799805
],
[
4.482934951782227,
-1.0011080503463745,
2.360543966293335
],
[
4.457682132720947,
-0.7709349989891052,
9.242551803588867
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_4_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4611988993064823580309682
|
4611988993064823580309682540150860796011262767326673315807720556842317268972343992375839042309485477174143389573694351269636268908796429560436273570248113
| 2025-04-16T20:23:59
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -98.250435
|
[
[
-0.10126665979623795,
-0.01411467045545578,
-1.1486072540283203
],
[
-0.15184323489665985,
-0.047543179243803024,
0.5353394746780396
],
[
-0.11522185057401657,
-0.06903906911611557,
-1.0950405597686768
],
[
-0.1447402536869049,
0.055169470608234406,
0.29146498441696167
],
[
-0.1444474458694458,
-0.005686239805072546,
-1.059285283088684
],
[
-0.02670799009501934,
0.025604330003261566,
0.43625301122665405
],
[
-0.08929222077131271,
0.015187160111963749,
-1.082175374031067
],
[
-0.10644388943910599,
-0.13481132686138153,
0.4754258394241333
],
[
0.1448393017053604,
0.11170551925897598,
-0.5401201248168945
],
[
0.1203431636095047,
0.033593568950891495,
1.1301994323730469
],
[
0.13088740408420563,
-0.103458471596241,
-0.4106868505477905
],
[
0.13450005650520325,
0.01804015040397644,
1.081499457359314
],
[
0.18643717467784882,
0.009868830442428589,
-0.31109416484832764
],
[
0.14706623554229736,
0.04188086837530136,
1.1133005619049072
],
[
0.14907342195510864,
0.08812902867794037,
-0.5418543219566345
],
[
0.14543722569942474,
-0.04566095024347305,
1.1438522338867188
],
[
0.09807851165533066,
-0.04867390915751457,
-0.49966734647750854
],
[
0.12212541699409485,
-0.01025500986725092,
1.1554107666015625
],
[
0.060382381081581116,
-0.030663110315799713,
-0.4046894609928131
],
[
0.14872656762599945,
0.05416565015912056,
1.1428440809249878
],
[
0.05040917918086052,
0.0317283496260643,
-0.43586260080337524
],
[
0.13952645659446716,
0.002971460111439228,
1.0653027296066284
],
[
0.18128691613674164,
0.05846849083900452,
-0.4810350239276886
],
[
0.12172538042068481,
-0.06432581692934036,
1.1094549894332886
],
[
-0.15065529942512512,
-0.056922558695077896,
-1.1626946926116943
],
[
-0.05963629111647606,
0.0623827688395977,
0.4190669059753418
],
[
-0.15582972764968872,
0.05081639066338539,
-1.1203364133834839
],
[
-0.23139852285385132,
0.024370169267058372,
0.4769577085971832
],
[
-0.11881726235151291,
0.00475664995610714,
-1.0558758974075317
],
[
-0.2541004717350006,
-0.06574328988790512,
0.4541408121585846
],
[
-0.15087226033210754,
-0.010493749752640724,
-1.0833452939987183
],
[
-0.07970397174358368,
0.018592700362205505,
0.401761919260025
]
] |
[
[
29.08492660522461,
-0.057902999222278595,
8.06039810180664
],
[
-0.057902999222278595,
25.645910263061523,
0.218640998005867
],
[
8.06039810180664,
0.218640998005867,
39.23118591308594
]
] | true
| null | null | null | null | null | 1.173796
| 0.794876
| null |
CO_8016839064918253342719198
|
8016839064918253342719198615725241858259345810096209006017741261994521894814033652003821860000720898817767406020945253415693000676504322457693371858892410
|
11031533944085916801321252174933690225613381303163822782165797635147926681877391460056532515751894217190209751456877440558785704013628090172322219608346298
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
0.10666099935770035,
0.006426000036299229,
0.3251990079879761
],
[
8.333881378173828,
8.340508460998535,
4.031948089599609
],
[
8.43763256072998,
4.193233013153076,
0.32887399196624756
],
[
8.326525688171387,
4.166819095611572,
4.066105842590332
],
[
4.292459964752197,
8.335229873657227,
0.30890101194381714
],
[
4.148440837860107,
0.0020649998914450407,
4.032851219177246
],
[
4.280688762664795,
4.169035911560059,
0.31194400787353516
],
[
4.147829055786133,
4.178050994873047,
4.045773983001709
],
[
8.351167678833008,
2.0830650329589844,
2.223422050476074
],
[
8.229970932006836,
2.062761068344116,
5.93720817565918
],
[
8.360594749450684,
6.265153884887695,
2.2198879718780518
],
[
8.240623474121094,
6.260622024536133,
5.94037389755249
],
[
4.185131072998047,
2.084923028945923,
2.195214033126831
],
[
4.0640997886657715,
2.0742850303649902,
5.930450916290283
],
[
4.194465160369873,
6.246462821960449,
2.2196640968322754
],
[
4.05506706237793,
6.275416851043701,
5.939878940582275
],
[
2.113023042678833,
0.002939000027254224,
2.202754020690918
],
[
1.978553056716919,
8.337067604064941,
5.931815147399902
],
[
2.100296974182129,
4.171380996704102,
2.215364933013916
],
[
1.982153058052063,
4.148046016693115,
5.9372358322143555
],
[
6.277044773101807,
8.341292381286621,
2.214392900466919
],
[
6.141702175140381,
0.0036949999630451202,
5.935905933380127
],
[
6.2662129402160645,
4.166391849517822,
2.2249159812927246
],
[
6.1387858390808105,
4.188752174377441,
5.939490795135498
],
[
2.180325984954834,
2.106714963912964,
0.3242209851741791
],
[
2.0644381046295166,
2.0756208896636963,
4.039175987243652
],
[
2.205636978149414,
6.245755195617676,
0.32233700156211853
],
[
2.079802989959717,
6.24967622756958,
4.038112163543701
],
[
6.370610237121582,
2.090630054473877,
0.31065601110458374
],
[
6.244572162628174,
2.0945589542388916,
4.043752193450928
],
[
6.370975971221924,
6.255361080169678,
0.3209399878978729
],
[
6.239569187164307,
6.259278774261475,
4.0521440505981445
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_10_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4611338733335426936937712
|
4611338733335426936937712948904172016229734320664157632451574594552847374469545623924162633874105059115889474164361928281368446640104980598223261848062608
| 2025-04-16T21:44:51
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -20.678316
|
[
[
-0.21422666311264038,
0.2492494434118271,
0.18883657455444336
],
[
-1.0951366424560547,
-0.8723193407058716,
-0.843174934387207
],
[
0.9329516887664795,
-0.8223469853401184,
-1.4788832664489746
],
[
-0.666720449924469,
-0.268339067697525,
-1.0105704069137573
],
[
0.12756185233592987,
1.8033431768417358,
-0.11262883245944977
],
[
-1.132125735282898,
-1.778213381767273,
0.11976580321788788
],
[
-0.5533214211463928,
-1.4836995601654053,
-0.8750060200691223
],
[
0.9474878907203674,
0.4530245363712311,
-0.505739688873291
],
[
0.5939843654632568,
0.7188637256622314,
1.0018612146377563
],
[
2.211146116256714,
3.0293827056884766,
0.8927423357963562
],
[
0.32532477378845215,
-0.14669567346572876,
0.5294412970542908
],
[
-1.152753233909607,
-0.7611335515975952,
1.6052358150482178
],
[
0.5358862280845642,
0.9087160229682922,
-0.7431837320327759
],
[
0.15935386717319489,
0.7579033970832825,
-0.4810297191143036
],
[
-0.6656948924064636,
0.413051962852478,
1.6433912515640259
],
[
-0.35376763343811035,
-2.200636148452759,
0.06916341185569763
]
] |
[
[
179.7395477294922,
47.08891296386719,
-0.5034090280532837
],
[
47.08891296386719,
203.8372344970703,
0.37457698583602905
],
[
-0.5034090280532837,
0.37457698583602905,
184.18624877929688
]
] | true
| null | null | null | null | null | 3.855297
| 1.644771
| null |
CO_3611770566478847489861941
|
3611770566478847489861941712714029055864165387986069309935346273472749515151708609144748245727123484140553680704332555501262147245568355356333601946192405
|
10612335343893148665440764408871561219512475771221811378556655442467714328952004718913746752085422883770440417388802736221630404174095192430076088153623847
|
[
[
5.48884916305542,
0,
0
],
[
1.541282057762146,
3.813683032989502,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.3213659524917603,
1.724179983139038,
2.9510669708251953
],
[
1.1316239833831787,
0.8594170212745667,
8.009490966796875
],
[
4.7973761558532715,
3.583652973175049,
3.161806106567383
],
[
4.636274814605713,
2.8739359378814697,
7.911272048950195
],
[
3.4516971111297607,
1.9001250267028809,
4.364761829376221
],
[
4.373930931091309,
0.7193729877471924,
9.145577430725098
],
[
0.08548600226640701,
0.07495000213384628,
4.277793884277344
],
[
2.3926661014556885,
2.50573992729187,
9.259387969970703
],
[
5.680177211761475,
2.281420946121216,
0.5447360277175903
],
[
5.677077770233154,
2.231215000152588,
5.36276912689209
],
[
2.2496490478515625,
0.2960430085659027,
0.6384689807891846
],
[
2.1975789070129395,
0.29025501012802124,
5.542508125305176
],
[
3.604887008666992,
1.8789470195770264,
1.8592449426651
],
[
2.2852959632873535,
2.526556968688965,
6.708795070648193
],
[
0.0530100017786026,
0.04216599836945534,
1.6846879720687866
],
[
4.392088890075684,
0.7285529971122742,
6.6389617919921875
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_1_341_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8806/MD_5208892931818053105188806.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 341, "hash": "5208892931818053105188806119867268664892164732469006324390873459894315267805870786614760674467402123013506689863411287413490896633990068783250297934715696", "id": "MD_5208892931818053105188806"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4615333788329491363712454
|
4615333788329491363712454547225674815272149025956495978821896008885907978175278481302698327803874523214789767897312957991825683417774822328783647537762773
| 2025-04-16T16:29:57
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| 33.527809
|
[
[
-1.0848195552825928,
1.4714561700820923,
-1.281652569770813
],
[
0.8220365047454834,
-1.9184551239013672,
-1.0485455989837646
],
[
-5.555566310882568,
3.3919458389282227,
-2.3734350204467773
],
[
5.931870460510254,
-2.5293004512786865,
-0.13838553428649902
],
[
-0.07722380012273788,
-3.1140964031219482,
1.8332067728042603
],
[
-3.014751434326172,
3.7334177494049072,
3.0667285919189453
],
[
2.94665789604187,
2.6166157722473145,
2.654402256011963
],
[
-5.256894111633301,
-0.8560523986816406,
4.818964958190918
],
[
-0.975996196269989,
2.5789504051208496,
1.758520245552063
],
[
2.4118120670318604,
-2.1277456283569336,
1.627032995223999
],
[
-3.937504291534424,
-0.4145883023738861,
1.056142807006836
],
[
3.039379358291626,
-0.5823389887809753,
1.5193772315979004
],
[
1.4499359130859375,
-0.06841304153203964,
-5.429941177368164
],
[
1.3140699863433838,
-0.3061400353908539,
-5.225732326507568
],
[
5.933687210083008,
-5.171984672546387,
-3.3124866485595703
],
[
-3.946838140487671,
3.2967846393585205,
0.47652575373649597
]
] |
[
[
245.2400665283203,
-7.145391941070557,
-6.307279109954834
],
[
-7.145391941070557,
242.60060119628906,
1.8757250308990479
],
[
-6.307279109954834,
1.8757250308990479,
524.4432983398438
]
] | true
| null | null | null | null | null | 8.539944
| 4.895784
| null |
CO_5073032883722288383226354
|
5073032883722288383226354657129693499674922750968943302067452486992484154599137854622787832735236449502104405294084369171235538785812350020349459513014851
|
6347663619119244115717824187355556558665175799254732222035861691014866549222314497954268994897741015300744569479198564014679559631395258922817287850795198
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
6.8303680419921875
]
] |
[
[
1.3989280462265015,
-0.7973560094833374,
4.080088138580322
],
[
1.552852988243103,
-0.9465010166168213,
2.0487399101257324
],
[
2.6380679607391357,
1.8589609861373901,
4.087439060211182
],
[
3.164236068725586,
1.581488013267517,
2.0972979068756104
],
[
2.9498798847198486,
-3.635240077972412,
4.217083930969238
],
[
2.900563955307007,
-3.2057929039001465,
2.191673994064331
],
[
4.649600028991699,
-0.6425780057907104,
4.291408061981201
],
[
4.167182922363281,
-0.974822998046875,
2.2916200160980225
],
[
1.4289180040359497,
0.9100220203399658,
0.8829969763755798
],
[
1.5417729616165161,
0.7394660115242004,
5.674829006195068
],
[
2.769932985305786,
3.4080419540405273,
0.8818619847297668
],
[
3.1144959926605225,
3.3763880729675293,
5.680179119110107
],
[
2.97544002532959,
-1.7121429443359375,
0.5733820199966431
],
[
2.9815609455108643,
-1.7074370384216309,
5.352603912353516
],
[
4.645637035369873,
0.6196939945220947,
0.7687789797782898
],
[
4.130752086639404,
1.1278090476989746,
5.619892120361328
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_5_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4619989951317803701816622
|
4619989951317803701816622636673558428272610132720750404751577353633432539020299151494278551676297150834097464322842337630622171192716169127250340497884773
| 2025-04-16T16:22:41
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| 28.036867
|
[
[
-0.9568642973899841,
1.1674401760101318,
-1.1959830522537231
],
[
0.37650352716445923,
-1.8206403255462646,
-1.998824954032898
],
[
-5.413756370544434,
3.441629409790039,
-2.1382107734680176
],
[
5.820681571960449,
-2.72965407371521,
0.6626296043395996
],
[
0.3216512203216553,
-2.3541619777679443,
2.5159921646118164
],
[
-3.739351272583008,
3.4123754501342773,
2.6930367946624756
],
[
2.5303568840026855,
1.8946422338485718,
3.301121950149536
],
[
-5.424884796142578,
-0.012486149556934834,
4.411827564239502
],
[
-0.7195574641227722,
3.237443447113037,
2.243657350540161
],
[
2.7762012481689453,
-1.9591995477676392,
1.4189047813415527
],
[
-4.141618728637695,
-1.710790991783142,
1.3132610321044922
],
[
2.979170083999634,
0.46759819984436035,
1.2099202871322632
],
[
1.9268852472305298,
-0.21122944355010986,
-4.211477279663086
],
[
0.9089162349700928,
-0.20204852521419525,
-6.313922882080078
],
[
5.949775218963623,
-4.646252155303955,
-3.973494291305542
],
[
-3.1941397190093994,
2.0252411365509033,
0.060910068452358246
]
] |
[
[
246.3509521484375,
-9.70704460144043,
-8.751840591430664
],
[
-9.70704460144043,
245.96337890625,
4.422622203826904
],
[
-8.751840591430664,
4.422622203826904,
483.156494140625
]
] | true
| null | null | null | null | null | 8.530893
| 4.848459
| null |
CO_7637120396345815372941064
|
7637120396345815372941064334948330902968320558624692486787632776646888280085142582115330781217234726721410333165490201062772551555233365724395035979942458
|
4105231595695021344577246634866578526647746224274056181337193964513461224443801839952395229407785444012162601887661489084862111990868470655466001736360802
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
0,
0,
6.8303680419921875
]
] |
[
[
1.3811630010604858,
-0.7738029956817627,
4.054180145263672
],
[
1.5631990432739258,
-0.9700379967689514,
2.0163609981536865
],
[
2.5618109703063965,
1.9067230224609375,
4.045604228973389
],
[
3.2425780296325684,
1.5478609800338745,
2.073561906814575
],
[
2.9493420124053955,
-3.682629108428955,
4.230432987213135
],
[
2.8649470806121826,
-3.1573638916015625,
2.210947036743164
],
[
4.693467140197754,
-0.6054869890213013,
4.314945220947266
],
[
4.100184917449951,
-0.9895370006561279,
2.335876941680908
],
[
1.416401982307434,
0.9416149854660034,
0.9256719946861267
],
[
1.5728180408477783,
0.7067229747772217,
5.705471992492676
],
[
2.7184829711914062,
3.4028160572052,
0.9169219732284546
],
[
3.1582729816436768,
3.3653669357299805,
5.709792137145996
],
[
2.9926979541778564,
-1.7134079933166504,
0.5184850096702576
],
[
3.0011909008026123,
-1.711717963218689,
5.294711112976074
],
[
4.7219319343566895,
0.5523779988288879,
0.7497749924659729
],
[
4.071331977844238,
1.1805020570755005,
5.637136936187744
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_5_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4622484429091281393723617
|
4622484429091281393723617958438823104716973075670254597301768215539203514380287061223320320740189459424044890931847531030286313985107695423469594124541613
| 2025-04-16T15:43:08
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -19.735687
|
[
[
-1.3906415700912476,
-2.6580281257629395,
-1.573456048965454
],
[
-1.3510737419128418,
2.307915210723877,
0.427303671836853
],
[
-3.036892890930176,
4.587488651275635,
-1.395376443862915
],
[
-1.6653192043304443,
2.329163074493408,
2.046558141708374
],
[
3.3620054721832275,
-1.6980371475219727,
-2.2442517280578613
],
[
2.831820487976074,
-2.5060486793518066,
0.5395628809928894
],
[
-3.766920804977417,
1.1868386268615723,
-0.3857230842113495
],
[
2.054793357849121,
-1.2039623260498047,
0.10885533690452576
],
[
-1.4154189825057983,
0.705717921257019,
2.2836270332336426
],
[
0.9620794057846069,
-2.0737054347991943,
-0.27094170451164246
],
[
-0.19633682072162628,
-0.5276362895965576,
-0.6099804639816284
],
[
1.5456172227859497,
1.183071494102478,
-0.0014751800335943699
],
[
2.941103458404541,
1.232991337776184,
0.8468016386032104
],
[
1.8220326900482178,
-2.715668201446533,
0.31943583488464355
],
[
-2.7594194412231445,
-1.4759961366653442,
0.38216865062713623
],
[
0.06257043778896332,
1.3258682489395142,
-0.4732535183429718
]
] |
[
[
204.2855224609375,
-47.992855072021484,
-2.759737014770508
],
[
-47.992855072021484,
209.02809143066406,
1.9107379913330078
],
[
-2.759737014770508,
1.9107379913330078,
160.76797485351562
]
] | true
| null | null | null | null | null | 5.675812
| 3.053188
| null |
CO_1139965688407218893868799
|
11399656884072188938687993222533267464747367597367032313450511719782758414277572225950386059225199110328572075642998107071048821380052262369395045929804297
|
5563562250459666570713509811017802577719634369675684935274550956428173817408930204404774893356317923060113720040446424382051966420070456869769120758855459
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] |
[
[
0.2209330052137375,
0.7687159776687622,
0.7333769798278809
],
[
6.4219818115234375,
5.942290782928467,
2.952543020248413
],
[
6.030860900878906,
4.737052917480469,
0.5819349884986877
],
[
0.6514599919319153,
1.7342009544372559,
2.938936948776245
],
[
2.5828099250793457,
1.4922640323638916,
4.574810028076172
],
[
3.8580539226531982,
5.128188133239746,
1.9229869842529297
],
[
3.6516621112823486,
4.002169132232666,
4.241134166717529
],
[
3.0773329734802246,
2.7118759155273438,
2.080713987350464
],
[
2.297914981842041,
0.18667300045490265,
2.258599042892456
],
[
1.0590250492095947,
3.183121919631958,
0.5059229731559753
],
[
1.4984049797058105,
4.322967052459717,
2.72438907623291
],
[
1.7856559753417969,
5.581439971923828,
0.16096800565719604
],
[
4.662713050842285,
0.9184100031852722,
2.19684100151062
],
[
5.093780994415283,
2.3079609870910645,
0.13240599632263184
],
[
5.708527088165283,
3.5269250869750977,
2.6585679054260254
],
[
4.343490123748779,
6.400341033935547,
4.411665916442871
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_1364_4",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_1364_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4626971653769661252482905
|
462697165376966125248290549146831622981314741395721864993313625899930390002388113724141537905025024229786959863221396500661287799558152575581693947664688
| 2025-04-16T16:45:25
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -44.931358
|
[
[
0.19344131648540497,
-0.28171882033348083,
0.34610724449157715
],
[
0.06503325700759888,
-0.22139842808246613,
0.5287154316902161
],
[
1.4051709175109863,
-1.0672721862792969,
0.8640744686126709
],
[
0.334236204624176,
-0.453002393245697,
-0.4466216564178467
],
[
-1.4258403778076172,
0.4749985635280609,
0.04736328125
],
[
-0.42175331711769104,
0.25850149989128113,
0.007331470027565956
],
[
-0.00600282009691,
0.019165920093655586,
-0.0191531702876091
],
[
0.06944098323583603,
-0.12936383485794067,
-0.6151227951049805
],
[
0.4339541792869568,
-0.032772958278656006,
-0.36899885535240173
],
[
-0.3855850100517273,
0.3051358461380005,
-0.48647016286849976
],
[
0.14849618077278137,
0.3459904193878174,
0.21786616742610931
],
[
-0.09863319247961044,
0.236076220870018,
0.1998775154352188
],
[
-0.07623472809791565,
0.6242468953132629,
-0.6189368367195129
],
[
0.10090723633766174,
0.16087928414344788,
0.07957136631011963
],
[
-0.6571177840232849,
0.27504950761795044,
0.43118661642074585
],
[
0.32060423493385315,
-0.5144711136817932,
-0.16636328399181366
]
] |
[
[
-19.829959869384766,
-0.4417940080165863,
-0.09596899896860123
],
[
-0.4417940080165863,
-17.556970596313477,
-1.5725760459899902
],
[
-0.09596899896860123,
-1.5725760459899902,
-15.199938774108887
]
] | true
| null | null | null | null | null | 1.964739
| 0.686039
| null |
CO_4708125773790434737611026
|
4708125773790434737611026294256191914494092590149308730666989831641804648883029120171348688817728940845422588556524381434886632890331896049435625163929654
|
5451882018560690465169310284848463608644018015173041100562203229086759029015995790970752233911644132032271827682299517521930246444102673750449105958474643
|
[
[
2.9381139278411865,
-6.6156511306762695,
0
],
[
2.9381139278411865,
6.6156511306762695,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.5302410125732422,
-0.6220369935035706,
3.393320083618164
],
[
1.5111110210418701,
-1.0188939571380615,
8.562335014343262
],
[
2.4476330280303955,
2.2708730697631836,
3.958754062652588
],
[
2.7846550941467285,
2.0993599891662598,
8.733195304870605
],
[
3.054948091506958,
-3.471160888671875,
3.468346118927002
],
[
3.275712013244629,
-3.4304490089416504,
8.263004302978516
],
[
4.50113582611084,
-0.6480910181999207,
3.686022996902466
],
[
4.402329921722412,
-0.793703019618988,
8.615397453308105
],
[
1.3048750162124634,
0.7840560078620911,
1.093595027923584
],
[
1.0316720008850098,
-0.0557590015232563,
6.111323833465576
],
[
2.791640043258667,
3.1189889907836914,
1.428486943244934
],
[
3.290576934814453,
3.867332935333252,
6.056457996368408
],
[
3.126072883605957,
-2.1368579864501953,
1.1743539571762085
],
[
3.259305953979492,
-1.9513440132141113,
5.869699954986572
],
[
4.502734184265137,
0.6511020064353943,
1.1425650119781494
],
[
4.195180892944336,
1.3365800380706787,
6.504487037658691
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_2_9"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1019008153222886409829826
|
10190081532228864098298262211656817421405263792672226601913734139581003565931649674531925864646868295085346627162721610201066122515297908720745567713179921
| 2025-04-16T22:04:30
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -31.408623
|
[
[
2.100726366043091,
-0.8059737682342529,
-2.2946949005126953
],
[
-0.0023052399046719074,
1.3750470876693726,
0.8864207863807678
],
[
-1.795332908630371,
-1.3331549167633057,
1.6094839572906494
],
[
0.13720549643039703,
-1.5756292343139648,
0.2743951082229614
],
[
-0.9043393731117249,
1.9473036527633667,
-0.9432628154754639
],
[
1.796437382698059,
-0.8943187594413757,
1.2611396312713623
],
[
-0.18246090412139893,
1.9509384632110596,
-2.2646334171295166
],
[
-0.9606252312660217,
-0.3432975709438324,
-1.1747089624404907
],
[
0.8317102193832397,
0.9605214595794678,
-0.2816716432571411
],
[
0.5127609372138977,
-1.2863574028015137,
0.6004706621170044
],
[
-1.298675537109375,
-1.1536662578582764,
1.256986379623413
],
[
-0.4954673945903778,
-1.1917853355407715,
-2.0538272857666016
],
[
0.47874680161476135,
-0.017679620534181595,
0.13101427257061005
],
[
0.7242197394371033,
2.4199447631835938,
0.06612341105937958
],
[
-0.6712639331817627,
0.5925348401069641,
-0.14386512339115143
],
[
0.2529478073120117,
-0.19599537551403046,
0.03305279091000557
],
[
0.7661582827568054,
0.8036142587661743,
0.19435444474220276
],
[
-0.049371588975191116,
0.24280591309070587,
-0.22957560420036316
],
[
-1.5726420879364014,
-1.559969186782837,
0.7994818091392517
],
[
-0.737138569355011,
0.9388764500617981,
-0.6718447208404541
],
[
0.516041100025177,
0.8897829055786133,
1.5107476711273193
],
[
0.5104549527168274,
-1.6308590173721313,
1.1081794500350952
],
[
-0.2615237236022949,
-0.39769989252090454,
0.7883322238922119
],
[
0.3037519156932831,
0.26487258076667786,
-0.4622213542461395
]
] |
[
[
274.0066833496094,
59.514278411865234,
0.4467160105705261
],
[
59.514278411865234,
305.5466003417969,
-0.812595009803772
],
[
0.4467160105705261,
-0.812595009803772,
276.385986328125
]
] | true
| null | null | null | null | null | 3.213763
| 1.695703
| null |
CO_8145661502815651810352162
|
8145661502815651810352162014548491086567338313714782015225039361610938287293537563635207882070629201286179594334289024897998277167182777177339059818362088
|
11861637481224667340849679467920444405192306612363398241363029997061204637868573390729569330277674803257219767904355799159675346402408760370565469994783293
|
[
[
5.562925815582275,
0,
0
],
[
1.562082052230835,
3.8651509284973145,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
4.816830158233643,
3.4585490226745605,
4.175919055938721
],
[
4.970354080200195,
2.077604055404663,
12.443410873413086
],
[
2.735758066177368,
3.1681180000305176,
5.408123970031738
],
[
1.5047130584716797,
0.19783200323581696,
12.431818008422852
],
[
1.3644570112228394,
1.4471319913864136,
4.210545063018799
],
[
2.708096981048584,
1.880882978439331,
11.10915756225586
],
[
4.651652812957764,
1.1750099658966064,
5.416811943054199
],
[
6.392827987670898,
3.741575002670288,
11.29426383972168
],
[
1.6413979530334473,
2.362694025039673,
13.54792594909668
],
[
6.006344795227051,
2.894005060195923,
6.444918155670166
],
[
3.6870429515838623,
0.432437002658844,
13.569825172424316
],
[
2.4617691040039062,
0.9924240112304688,
6.658979892730713
],
[
3.823009967803955,
2.6142570972442627,
0.5734580159187317
],
[
3.8851990699768066,
2.5721380710601807,
7.734736919403076
],
[
0.3420270085334778,
0.6891599893569946,
0.5603730082511902
],
[
5.782679080963135,
0.6901609897613525,
7.662749767303467
],
[
2.4648690223693848,
0.9209610223770142,
1.7750509977340698
],
[
1.6141259670257568,
2.362689971923828,
8.783224105834961
],
[
6.063786029815674,
2.939479112625122,
1.6955369710922241
],
[
5.096220016479492,
2.033128023147583,
10.020517349243164
],
[
4.683800220489502,
1.243129014968872,
2.8478879928588867
],
[
3.6325769424438477,
0.4384399950504303,
8.911948204040527
],
[
2.6296958923339844,
3.1478989124298096,
2.8791120052337646
],
[
1.4251010417938232,
0.1412999927997589,
9.9262056350708
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_1_341_7",
"Au_iter_all_Au_iter1_iter1a_5_sc_elastic_B222_dist03_1_341_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7394/MD_4239872089680469515317394.json
| null |
{"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1059962314763468613476556
|
10599623147634686134765561696002869502353453621727522875477588617409817555626459981560182886572221266998525137419600604682965223051920651925593860194632777
| 2025-04-16T17:58:31
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.462532
|
[
[
-2.2011122703552246,
-3.2943131923675537,
0.018566880375146866
],
[
-5.846139430999756,
1.5920777320861816,
-0.4674885869026184
],
[
-1.200899362564087,
-4.210692882537842,
-0.849527895450592
],
[
0.42218485474586487,
-0.27093616127967834,
0.11363399028778076
],
[
-1.8554987907409668,
0.8584227561950684,
-0.8246329426765442
],
[
-1.013444185256958,
-0.5951287746429443,
0.20095817744731903
],
[
2.710440158843994,
-1.756203055381775,
1.3471554517745972
],
[
-2.9848880767822266,
0.15777117013931274,
-2.9917449951171875
],
[
0.4651221036911011,
-2.549187183380127,
-0.15969358384609222
],
[
-2.557633638381958,
4.10540246963501,
-4.122198581695557
],
[
1.6009962558746338,
1.9347202777862549,
2.2088170051574707
],
[
0.7711899280548096,
2.5321874618530273,
0.6332416534423828
],
[
-0.5346362590789795,
1.4711320400238037,
1.06742262840271
],
[
1.5716502666473389,
-2.495774745941162,
0.3326672613620758
],
[
3.1955254077911377,
1.6017547845840454,
4.141734600067139
],
[
0.6893811821937561,
-0.5069764852523804,
0.04013406112790108
],
[
5.363067150115967,
2.994370460510254,
0.7966912388801575
],
[
1.8604246377944946,
0.4996076226234436,
1.3217052221298218
],
[
1.483273983001709,
3.3177597522735596,
2.0702216625213623
],
[
-2.650139570236206,
4.008777618408203,
-1.2821266651153564
],
[
1.8784960508346558,
-0.06776054948568344,
0.3827240467071533
],
[
2.3463053703308105,
0.9828313589096069,
-3.6488614082336426
],
[
1.7326313257217407,
2.5051441192626953,
-2.497149705886841
],
[
0.899004340171814,
-3.295647621154785,
1.5246384143829346
],
[
3.245100736618042,
-1.606978416442871,
1.756258487701416
],
[
0.6803145408630371,
-5.154786586761475,
1.929297685623169
],
[
-3.668494939804077,
-0.7899587750434875,
-2.2998228073120117
],
[
-0.5795063376426697,
-3.266066074371338,
-0.916435182094574
],
[
-0.6825370192527771,
0.6897156238555908,
-0.4296789765357971
],
[
-2.111839771270752,
-2.9969844818115234,
2.739309072494507
],
[
-2.917022228240967,
0.8567947149276733,
0.8952237963676453
],
[
-0.11124055087566376,
2.748685359954834,
-3.0311379432678223
]
] |
[
[
352.4627685546875,
1.61605703830719,
3.1998839378356934
],
[
1.61605703830719,
350.4560241699219,
0.6455000042915344
],
[
3.1998839378356934,
0.6455000042915344,
355.058837890625
]
] | true
| null | null | null | null | null | 6.355182
| 3.574764
| null |
CO_1267535061023587110913872
|
12675350610235871109138721786820441811981054469766070825247781486239204172434910496637885609281762108458560964677520478767611967290882303962439828344800369
|
5993968430744092606672666710688149767884060585351435410706040310245155701527961963310662911107012036081779449187152673292875220584133029154998386421743278
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
5.839803218841553
]
] |
[
[
8.162298202514648,
0.040077000856399536,
0.9157450199127197
],
[
0.02113799937069416,
8.319083213806152,
3.9434258937835693
],
[
0.1256529986858368,
4.359612941741943,
0.9443899989128113
],
[
0.03242700174450874,
4.125214099884033,
3.884558916091919
],
[
4.039527893066406,
0.06276199966669083,
1.095386028289795
],
[
4.014136791229248,
0.07494699954986572,
3.7461531162261963
],
[
4.13810396194458,
4.235773086547852,
0.8133530020713806
],
[
4.329954147338867,
4.278195858001709,
4.013426780700684
],
[
8.242462158203125,
2.2448389530181885,
2.3053739070892334
],
[
0.10920000076293945,
1.9999630451202393,
5.455632209777832
],
[
0.018564000725746155,
6.213601112365723,
2.4489290714263916
],
[
0.15016800165176392,
6.196300983428955,
5.232666969299316
],
[
4.232748031616211,
2.1845738887786865,
2.3833470344543457
],
[
4.0593390464782715,
2.1302249431610107,
5.236714839935303
],
[
4.235978126525879,
6.171016216278076,
2.254122018814087
],
[
4.237223148345947,
6.434278964996338,
5.346260070800781
],
[
1.7275810241699219,
8.188506126403809,
2.2978780269622803
],
[
2.014388084411621,
0.032363999634981155,
5.30104923248291
],
[
2.14711594581604,
4.142577171325684,
2.3358500003814697
],
[
2.1763880252838135,
3.9719040393829346,
5.283548831939697
],
[
6.152853012084961,
8.281285285949707,
2.5081989765167236
],
[
5.987829208374023,
8.285700798034668,
5.432884216308594
],
[
6.185329914093018,
4.05931282043457,
2.4213919639587402
],
[
6.351436138153076,
4.195069789886475,
5.394598007202148
],
[
2.0376570224761963,
2.0484790802001953,
0.9796670079231262
],
[
1.987089991569519,
2.164705991744995,
3.646172046661377
],
[
2.2323880195617676,
6.225053787231445,
0.9339020252227783
],
[
2.2546169757843018,
6.324916839599609,
3.8734869956970215
],
[
6.213750839233398,
2.018263101577759,
0.8826799988746643
],
[
6.395411968231201,
2.1196699142456055,
3.8906400203704834
],
[
6.481175899505615,
6.212690830230713,
0.9376770257949829
],
[
6.302135944366455,
6.140253067016602,
3.971808910369873
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_5_1364_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0155/MD_5802351884950743403240155.json
| null |
{"materials-project-id": "mp-81", "temperature": 1364, "hash": "5802351884950743403240155101175209785379148482706010861903977928767624219323869704902217997391434823531523222691809333538316022814633059297218361687402580", "id": "MD_5802351884950743403240155"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1019263345307470912435411
|
10192633453074709124354113252644281504956388731555531767097071598228366110046432302241731594172095492114267975685040644974450919805685065119999100425672780
| 2025-04-16T21:43:25
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -71.509537
|
[
[
-0.1783597469329834,
1.043244481086731,
0.2707596719264984
],
[
1.034948468208313,
0.30684366822242737,
0.8851050734519958
],
[
-0.8374357223510742,
0.8131042122840881,
0.10015010833740234
],
[
-1.128757357597351,
1.03773033618927,
0.2184724360704422
],
[
1.2488439083099365,
-0.5120940804481506,
0.6432896852493286
],
[
0.20675529539585114,
0.3035401999950409,
0.057316891849040985
],
[
-0.8131438493728638,
-1.4096957445144653,
-1.404222846031189
],
[
-1.0279502868652344,
-1.5784218311309814,
-2.1293933391571045
],
[
-0.21439681947231293,
-0.47643136978149414,
0.03954330086708069
],
[
0.5739008188247681,
-1.2276002168655396,
-0.03744085133075714
],
[
1.0431147813796997,
-0.6376922130584717,
0.2787293493747711
],
[
1.0877370834350586,
-0.7238264679908752,
0.09350019693374634
],
[
-0.44512346386909485,
-0.12593607604503632,
0.11222773045301437
],
[
-1.429916262626648,
0.7611913084983826,
-0.3762252628803253
],
[
1.37673819065094,
0.9156863689422607,
2.417119264602661
],
[
0.899016261100769,
1.0078787803649902,
1.9597479104995728
],
[
-0.2968665063381195,
0.704574704170227,
-0.4121361970901489
],
[
0.5705172419548035,
-0.14429274201393127,
-0.7165154814720154
],
[
-0.9914965629577637,
0.3434200882911682,
0.09642428904771805
],
[
0.08376570791006088,
-0.7917154431343079,
0.1862999051809311
],
[
0.8232726454734802,
-0.2700170874595642,
-0.6020503640174866
],
[
-0.513209342956543,
0.6286437511444092,
-1.1240781545639038
],
[
-0.16262197494506836,
-0.4247574210166931,
-0.42031559348106384
],
[
-0.9092956781387329,
0.45663216710090637,
-0.13609543442726135
]
] |
[
[
28.405296325683594,
-26.62613868713379,
12.167491912841797
],
[
-26.62613868713379,
46.43161392211914,
2.387847900390625
],
[
12.167491912841797,
2.387847900390625,
17.03801727294922
]
] | true
| null | null | null | null | null | 2.928541
| 1.321401
| null |
CO_2136334504430735131600657
|
2136334504430735131600657054238608930494532789839425163149113565287233959152405002980747959674908362013469047191390669617848789648035509625059586710833179
|
1070597402081338624723590323433897176302822206378076153127750966776841550976575970425267504508236468650602585266388427028968012900328567896654246165200854
|
[
[
2.9777660369873047,
-4.264311790466309,
0
],
[
2.9777660369873047,
6.050971984863281,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.546970009803772,
0.6774719953536987,
4.571775913238525
],
[
1.4614640474319458,
0.6258590221405029,
11.660829544067383
],
[
3.167073965072632,
3.4202311038970947,
4.578948020935059
],
[
3.3005259037017822,
3.38795804977417,
11.636006355285645
],
[
2.7213621139526367,
-1.5895559787750244,
4.774431228637695
],
[
2.8884871006011963,
-1.5573780536651611,
11.946282386779785
],
[
4.500821113586426,
1.2738579511642456,
4.871012210845947
],
[
4.454521179199219,
1.1638989448547363,
12.013618469238281
],
[
3.0253610610961914,
0.08936099708080292,
0.03913699835538864
],
[
2.9392309188842773,
0.004780999850481749,
7.159340858459473
],
[
4.246479034423828,
3.427854061126709,
0.07646100223064423
],
[
4.252453804016113,
3.6380069255828857,
7.188358783721924
],
[
1.7582679986953735,
2.3707900047302246,
14.005346298217773
],
[
1.9024250507354736,
2.3381741046905518,
6.943984031677246
],
[
3.011312961578369,
5.671082019805908,
13.91308879852295
],
[
2.926466941833496,
5.817036151885986,
6.900268077850342
],
[
1.4226980209350586,
-1.0329129695892334,
2.3241279125213623
],
[
1.264551043510437,
-1.0699419975280762,
9.557019233703613
],
[
3.1345930099487305,
1.6118069887161255,
2.278017044067383
],
[
3.2038729190826416,
1.7103379964828491,
9.343696594238281
],
[
2.5851550102233887,
-3.3559300899505615,
2.598306894302368
],
[
2.746777057647705,
-3.2523748874664307,
9.688790321350098
],
[
4.461031913757324,
-0.5931299924850464,
2.5058999061584473
],
[
4.544493198394775,
-0.5733969807624817,
9.50775146484375
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_6_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1019470278333330635600039
|
10194702783333306356000396345211064003210543745285314626140629386892966078272375425997937504705884445870669917411827837620112813310434661001769292646461010
| 2025-04-16T21:23:51
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -95.899368
|
[
[
-0.129000723361969,
-0.02636360004544258,
-0.2051577866077423
],
[
0.014479059725999832,
0.21503539383411407,
0.0407525897026062
],
[
0.723735511302948,
-0.30893009901046753,
-1.7988030910491943
],
[
-0.8218989968299866,
-0.4587668478488922,
1.347878336906433
],
[
0.33382123708724976,
0.04509662091732025,
-0.13142219185829163
],
[
-0.09203608334064484,
-0.723361074924469,
-0.09985215216875076
],
[
-0.9160990715026855,
-1.4334678649902344,
-0.19082503020763397
],
[
0.38933810591697693,
-1.102529525756836,
-0.28119900822639465
],
[
1.0928339958190918,
0.16291317343711853,
-0.12022331357002258
],
[
-0.08767502009868622,
1.2694555521011353,
1.3118499517440796
],
[
0.44198232889175415,
0.17737551033496857,
0.3474828004837036
],
[
0.4236002266407013,
-0.8440995216369629,
0.13216082751750946
],
[
-0.7724465727806091,
1.5318191051483154,
0.031489819288253784
],
[
-0.4401872754096985,
1.1865025758743286,
0.44956761598587036
],
[
-0.12773895263671875,
0.08001720160245895,
-0.23639529943466187
],
[
0.5708484649658203,
0.1512073129415512,
0.4538361132144928
],
[
-0.6904035210609436,
0.20679208636283875,
-1.6166934967041016
],
[
-0.11937785148620605,
0.298301637172699,
0.4382050931453705
],
[
-0.10577251017093658,
-0.022359799593687057,
0.6490705609321594
],
[
-0.995731770992279,
0.9337208867073059,
-1.116969108581543
],
[
0.41872677206993103,
0.4413031041622162,
0.1686204969882965
],
[
0.4287094473838806,
-0.5467055439949036,
-0.012720209546387196
],
[
-0.4230257570743561,
0.7895798683166504,
-0.9153074026107788
],
[
0.28027111291885376,
0.07156965136528015,
0.2772221267223358
],
[
0.501240611076355,
-0.749941349029541,
0.032387081533670425
],
[
-0.2268764078617096,
-1.096397042274475,
0.5633320808410645
],
[
0.26794183254241943,
-0.23880790174007416,
-0.3954336643218994
],
[
-0.20549853146076202,
0.5444005131721497,
0.586058497428894
],
[
-0.7094186544418335,
-0.3010574281215668,
0.24640457332134247
],
[
0.3836325705051422,
-0.2111118733882904,
-0.17069707810878754
],
[
0.06912197917699814,
0.033364780247211456,
0.32928889989852905
],
[
0.5224648118019104,
-0.07451214641332626,
-0.11332763731479645
]
] |
[
[
9.569904327392578,
1.1131850481033325,
0.8093630075454712
],
[
1.1131850481033325,
11.867158889770508,
1.7442779541015625
],
[
0.8093630075454712,
1.7442779541015625,
8.648765563964844
]
] | true
| null | null | null | null | null | 1.963396
| 0.93951
| null |
CO_2683058200377652982839695
|
2683058200377652982839695165724029346190102720180202039901776389834152354638994194401094099985043481424952570754704049444104550459244798159933110748673488
|
1555401434935235299344167928133705135998712437343867989968140016807085737205988947938092699672018915407335315725140360924002037114787055661362192805231482
|
[
[
10.718164443969727,
0,
0
],
[
0,
10.718164443969727,
-3.215449094772339
],
[
0,
0,
5.516769886016846
]
] |
[
[
2.674428939819336,
2.747375011444092,
1.251796007156372
],
[
3.003856897354126,
2.3462350368499756,
3.9622960090637207
],
[
2.5755910873413086,
8.121870040893555,
1.8066740036010742
],
[
2.7415730953216553,
8.157195091247559,
-1.1810450553894043
],
[
7.813506126403809,
2.3119959831237793,
1.108731985092163
],
[
8.300653457641602,
3.0517818927764893,
3.91054105758667
],
[
8.202409744262695,
8.14924430847168,
1.512112021446228
],
[
7.903397083282471,
8.255661964416504,
-1.1389820575714111
],
[
2.3321099281311035,
0.038346000015735626,
0.7335330247879028
],
[
2.5195810794830322,
10.348567962646484,
0.16672900319099426
],
[
2.5785739421844482,
5.4591569900512695,
0.805528998374939
],
[
2.982379913330078,
5.636847972869873,
3.6250839233398438
],
[
8.206422805786133,
10.388986587524414,
-2.6830029487609863
],
[
8.132043838500977,
10.641213417053223,
0.06940600275993347
],
[
7.96853494644165,
5.2101030349731445,
0.9110230207443237
],
[
7.787271022796631,
5.675311088562012,
3.589869976043701
],
[
10.704757690429688,
0.0681999996304512,
5.2285919189453125
],
[
10.691900253295898,
10.547712326049805,
-0.8342729806900024
],
[
10.609106063842773,
5.229888916015625,
0.24605199694633484
],
[
0.4829710125923157,
5.107492923736572,
3.131911039352417
],
[
4.970320224761963,
10.686412811279297,
-3.147960901260376
],
[
5.1521759033203125,
0.3096030056476593,
2.8433520793914795
],
[
5.402459144592285,
5.224554061889648,
-0.1486230045557022
],
[
5.334612846374512,
5.5121378898620605,
2.4719491004943848
],
[
10.387126922607422,
2.8937230110168457,
1.6263610124588013
],
[
0.3494890034198761,
2.775873899459839,
4.345123767852783
],
[
10.692975044250488,
7.83175802230835,
2.230009078979492
],
[
0.0124719999730587,
7.723297119140625,
-0.6340370178222656
],
[
5.48907995223999,
2.8993349075317383,
2.2624950408935547
],
[
5.5013508796691895,
2.5683670043945312,
-0.495400995016098
],
[
5.429955005645752,
8.117240905761719,
2.100158929824829
],
[
5.275704860687256,
8.173295974731445,
-0.5855500102043152
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_3_j9Rw6C2osMGGmW84YS-gThlwm-YL_elastic_B222_dist03_9_8"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1018741547387001227619962
|
10187415473870012276199623408352542386791221309826119451140427026519001244638874125259985199770148871203293271957484018402757737789191725043618039434747599
| 2025-04-16T20:03:29
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -70.979935
|
[
[
-0.8866021037101746,
-0.1843545138835907,
0.2839682400226593
],
[
-0.8735204339027405,
-0.19067639112472534,
0.28211334347724915
],
[
0.13556581735610962,
-0.22419965267181396,
0.5057651996612549
],
[
0.16009072959423065,
-0.22172032296657562,
0.5097204446792603
],
[
0.49495959281921387,
-0.5669775009155273,
-1.1305022239685059
],
[
0.47027507424354553,
-0.5685458183288574,
-1.1472105979919434
],
[
0.7909661531448364,
-0.4776565432548523,
-0.5790166258811951
],
[
0.7888657450675964,
-0.47287610173225403,
-0.5824397802352905
],
[
0.28937792778015137,
-0.01214102003723383,
0.0004302700108382851
],
[
0.29934725165367126,
0.00814305990934372,
0.014040890149772167
],
[
-0.6207332611083984,
-0.3890540301799774,
-0.7367014288902283
],
[
-0.6167287230491638,
-0.3958527147769928,
-0.748809814453125
],
[
-0.6212437152862549,
0.3815785348415375,
0.750562846660614
],
[
-0.6307889819145203,
0.38671618700027466,
0.7436646223068237
],
[
-0.14171753823757172,
0.0008502600248903036,
-0.00018572999397292733
],
[
-0.11863642185926437,
0.002261199988424778,
-0.013922769576311111
],
[
-0.8733417987823486,
0.1877381056547165,
-0.26536187529563904
],
[
-0.8820565342903137,
0.19667984545230865,
-0.2819335460662842
],
[
0.5007202625274658,
0.5673900842666626,
1.1528958082199097
],
[
0.46624287962913513,
0.5737922191619873,
1.14961838722229
],
[
0.14003947377204895,
0.2136753797531128,
-0.5241276025772095
],
[
0.1535608321428299,
0.2205611616373062,
-0.5326535701751709
],
[
0.794948160648346,
0.48568570613861084,
0.5754634737968445
],
[
0.7801938652992249,
0.47894588112831116,
0.5746088624000549
]
] |
[
[
34.14154052734375,
0.021223999559879303,
-0.0679209977388382
],
[
0.021223999559879303,
25.213680267333984,
-20.26837921142578
],
[
-0.06791999936103821,
-20.26837921142578,
46.25339889526367
]
] | true
| null | null | null | null | null | 1.379065
| 0.872855
| null |
CO_1021890820995468520068167
|
10218908209954685200681673690597060344946216994460615137478798161648247960139409847575301686315317069846155982468768403326898106323762643470182785401273096
|
4582145911751737721238364264626529567769601883682916674508522072289068876115298565200171048775175678757795703696853805872925967197928300150142107604696406
|
[
[
2.9777660369873047,
-5.157641887664795,
-1.547292947769165
],
[
2.9777660369873047,
5.157641887664795,
1.547292947769165
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.5685679912567139,
0.6737849712371826,
4.951259136199951
],
[
1.5669660568237305,
0.6723330020904541,
12.036643028259277
],
[
3.009809970855713,
3.0559370517730713,
5.162734031677246
],
[
3.0060551166534424,
3.0520970821380615,
12.245858192443848
],
[
2.6917190551757812,
-1.6905289888381958,
4.488702774047852
],
[
2.6933670043945312,
-1.6894710063934326,
11.578557014465332
],
[
4.3572001457214355,
0.6127300262451172,
4.902726173400879
],
[
4.358622074127197,
0.6122570037841797,
11.988435745239258
],
[
3.0315160751342773,
-0.0011480000102892518,
14.171449661254883
],
[
3.0286660194396973,
-0.00446499977260828,
7.084897994995117
],
[
1.7619349956512451,
-2.435796022415161,
-0.2737089991569519
],
[
1.7643640041351318,
-2.4327759742736816,
6.813914775848389
],
[
1.7646150588989258,
2.430290937423706,
14.445769309997559
],
[
1.7661470174789429,
2.4317851066589355,
7.361349105834961
],
[
5.925731182098389,
-0.001142999972216785,
14.171683311462402
],
[
5.924304008483887,
0.007871000096201897,
7.08997917175293
],
[
1.566275954246521,
-0.6754519939422607,
2.129641056060791
],
[
1.5673789978027344,
-0.6739829778671265,
9.222841262817383
],
[
2.686522960662842,
1.688959002494812,
2.5968780517578125
],
[
2.6944661140441895,
1.6875460147857666,
9.684091567993164
],
[
3.00718092918396,
-3.050753116607666,
1.929535984992981
],
[
3.008244037628174,
-3.0472779273986816,
9.018479347229004
],
[
4.357039928436279,
-0.6131839752197266,
2.183919906616211
],
[
4.3597002029418945,
-0.6096130013465881,
9.270391464233398
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_5_sc_elastic_B222_dist03_8_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1058796262929467226440654
|
10587962629294672264406543427888736341017863954785293460706884974524885185362362649044295884400877760650192996889809632276898086757479455889077921337288717
| 2025-04-16T17:13:47
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -21.432947
|
[
[
-1.2429207563400269,
1.3543624877929688,
-0.04393767938017845
],
[
0.12056872248649597,
0.49156323075294495,
-0.19649027287960052
],
[
-0.09824314713478088,
-1.03156316280365,
0.3961673676967621
],
[
-0.7866002321243286,
0.44874370098114014,
-0.13905610144138336
],
[
-0.2795916497707367,
-0.9276283383369446,
0.5311028361320496
],
[
-1.2671812772750854,
0.7102175951004028,
0.41941484808921814
],
[
-1.0121432542800903,
1.1532131433486938,
-0.21147972345352173
],
[
-0.26755231618881226,
0.295389860868454,
-0.11579834669828415
],
[
1.294281244277954,
-0.38213208317756653,
-0.4172493815422058
],
[
0.20569242537021637,
-0.5826876759529114,
0.2720521092414856
],
[
0.2871990501880646,
-0.5133644938468933,
0.3107295036315918
],
[
1.2137936353683472,
-0.40484756231307983,
-0.37239423394203186
],
[
0.2165372520685196,
0.10758864879608154,
-0.3478294312953949
],
[
0.28979697823524475,
-0.2075342833995819,
0.34817710518836975
],
[
1.5903205871582031,
-0.9440385103225708,
-0.6631973385810852
],
[
-0.26401808857917786,
0.4327649474143982,
0.22992728650569916
]
] |
[
[
192.3177032470703,
-11.29166030883789,
-0.42150700092315674
],
[
-11.29166030883789,
188.77215576171875,
2.744312047958374
],
[
-0.42150700092315674,
2.744312047958374,
177.57337951660156
]
] | true
| null | null | null | null | null | 1.964729
| 1.032308
| null |
CO_1186864201077467041361306
|
11868642010774670413613065504783690658413580345343911541252128339815169381260302623086195783565216991966337564303981048620196135148302476833277335453415049
|
8880400524877357118465785512035506043237934874002471160537980415976518880915563477573592205107907279109671798433568798896205673070934843068745992946494255
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] |
[
[
0.3086110055446625,
0.36937299370765686,
0.5825049877166748
],
[
6.1533942222595215,
6.401883125305176,
2.9118869304656982
],
[
6.233208179473877,
4.418055057525635,
4.399889945983887
],
[
0.5904110074043274,
2.0650711059570312,
2.8537468910217285
],
[
2.947777032852173,
1.1220149993896484,
4.4125189781188965
],
[
3.8976099491119385,
5.358252048492432,
2.8658289909362793
],
[
3.613184928894043,
3.666619062423706,
0.5250369906425476
],
[
2.848241090774536,
3.0875909328460693,
2.85001802444458
],
[
2.196500062942505,
0.39350301027297974,
2.138056993484497
],
[
1.2505320310592651,
2.7562899589538574,
0.5396299958229065
],
[
1.1552120447158813,
4.741971015930176,
2.06135892868042
],
[
1.9345300197601318,
5.3832688331604,
4.39860200881958
],
[
4.48734712600708,
1.4008020162582397,
2.081470012664795
],
[
5.28266716003418,
2.050405979156494,
4.3971428871154785
],
[
5.479410171508789,
3.707690954208374,
2.12711501121521
],
[
4.565982818603516,
6.021813869476318,
0.5636550188064575
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_341_0",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_341_3",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_341_13",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_341_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7394/MD_4239872089680469515317394.json
| null |
{"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1059028686329846844464452
|
10590286863298468444644520535543291976948075704845883541116815985386952313062554696552336012984556387855515803462509118032916230896801829453589291144633764
| 2025-04-16T17:10:51
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -99.347534
|
[
[
-0.27014872431755066,
0.39058515429496765,
0.6836175322532654
],
[
0.061211589723825455,
0.008099679835140705,
0.19761137664318085
],
[
1.0311988592147827,
-0.6082990765571594,
-0.25260812044143677
],
[
0.9377978444099426,
-0.15794910490512848,
0.32213857769966125
],
[
-0.12854793667793274,
-0.720687985420227,
0.849328875541687
],
[
-0.15963217616081238,
0.2102636843919754,
-0.30379676818847656
],
[
0.10206668823957443,
0.06642051041126251,
0.07429590821266174
],
[
-1.397660732269287,
0.609613299369812,
-0.059696368873119354
],
[
0.6794309020042419,
-0.4055662155151367,
-0.47237449884414673
],
[
-0.02802468091249466,
-0.08622518181800842,
-0.14099876582622528
],
[
-0.01428649015724659,
0.296764999628067,
-0.017207279801368713
],
[
0.3890155851840973,
-0.22781099379062653,
-0.621859610080719
],
[
0.16967985033988953,
0.11115164309740067,
-0.5071340203285217
],
[
-0.21322694420814514,
0.20211611688137054,
-0.8780307173728943
],
[
-0.29824724793434143,
-0.0729040801525116,
-0.23025715351104736
],
[
0.5492573976516724,
0.09117931872606277,
0.21714487671852112
],
[
-0.48863086104393005,
0.6736912727355957,
0.3879730999469757
],
[
-0.054131221026182175,
-0.5664442777633667,
-0.5567023158073425
],
[
0.40651407837867737,
0.13114367425441742,
-0.01980075053870678
],
[
0.23960930109024048,
-0.1834576427936554,
0.07778505980968475
],
[
0.2666247487068176,
-0.03860872983932495,
0.03748615086078644
],
[
0.4540885388851166,
-0.22491268813610077,
-0.028852900490164757
],
[
0.2254873365163803,
-0.10475610941648483,
0.23100493848323822
],
[
-0.9373467564582825,
1.0194817781448364,
0.25721660256385803
],
[
-0.5014116168022156,
0.25454220175743103,
0.5953820943832397
],
[
-0.4517827332019806,
-0.5695592164993286,
0.5167795419692993
],
[
-0.35480833053588867,
-0.1621486395597458,
-0.05769307166337967
],
[
-0.22359922528266907,
-0.16368639469146729,
-0.5205800533294678
],
[
-0.4184821546077728,
0.20257273316383362,
0.6567000150680542
],
[
0.017646439373493195,
-0.18790794909000397,
-0.6046369075775146
],
[
0.10376541316509247,
0.3161716163158417,
-0.21831974387168884
],
[
0.3063073754310608,
-0.10368397831916809,
0.3861907124519348
]
] |
[
[
48.22685241699219,
-21.8177490234375,
-0.6509559750556946
],
[
-21.817747116088867,
6.652478218078613,
0.8167740106582642
],
[
-0.6509559750556946,
0.8167740106582642,
1.388443946838379
]
] | true
| null | null | null | null | null | 1.525991
| 0.658863
| null |
CO_8723618111289346159420053
|
8723618111289346159420053708635285024118691013922862167707364083052962057812280024836062491713341755267432354817962029360622639242105266440401462737867707
|
468659157111081288244226745995608499098889415995009471840551353712033649519259678477295159619642222598360540806120918267598184017398201500362693699652012
|
[
[
8.709904670715332,
0,
0
],
[
-2.3972220420837402,
7.990738868713379,
0
],
[
0,
0,
8.342576026916504
]
] |
[
[
0.24245500564575195,
7.474448204040527,
8.093868255615234
],
[
0.252810001373291,
7.407909870147705,
4.216526985168457
],
[
1.2025619745254517,
3.2781898975372314,
0.1748349964618683
],
[
1.3466399908065796,
3.3516008853912354,
4.051063060760498
],
[
6.471337795257568,
1.6459530591964722,
8.208395957946777
],
[
6.290104866027832,
1.2875280380249023,
4.222137928009033
],
[
5.102633953094482,
5.366086959838867,
0.06814400106668472
],
[
5.344735145568848,
5.300216197967529,
4.123256206512451
],
[
1.8502739667892456,
1.3386759757995605,
2.195657968521118
],
[
1.990064024925232,
1.5561540126800537,
6.210000991821289
],
[
0.7247250080108643,
5.411827087402344,
2.053778886795044
],
[
0.8069519996643066,
5.35034704208374,
6.481761932373047
],
[
5.645254135131836,
3.374911069869995,
2.105703115463257
],
[
5.721458911895752,
3.4870569705963135,
6.368099212646484
],
[
4.5498151779174805,
7.428088188171387,
2.144714117050171
],
[
4.495841026306152,
7.274594783782959,
6.212224960327148
],
[
4.377162933349609,
0.15185900032520294,
2.04850697517395
],
[
4.547967910766602,
0.7045400142669678,
6.322062969207764
],
[
3.1407840251922607,
4.392609119415283,
2.019821882247925
],
[
3.2030179500579834,
4.360641956329346,
6.345727920532227
],
[
-0.6601340174674988,
2.3211829662323,
2.159846067428589
],
[
-0.5412470102310181,
2.416203022003174,
6.117245197296143
],
[
-1.6962380409240723,
6.454759120941162,
1.9455889463424683
],
[
-1.6325589418411255,
6.244136810302734,
6.201587200164795
],
[
3.829317092895508,
2.3366129398345947,
0.05686900019645691
],
[
3.97456693649292,
2.6653900146484375,
4.104290962219238
],
[
2.7592689990997314,
6.53733491897583,
8.313484191894531
],
[
2.7477118968963623,
6.326821804046631,
4.336388111114502
],
[
-1.1226739883422852,
4.3833842277526855,
8.287546157836914
],
[
-0.9254170060157776,
4.509157180786133,
4.244718074798584
],
[
0.04297000169754028,
0.2307399958372116,
8.229931831359863
],
[
0.07189200073480606,
0.28657999634742737,
4.160013198852539
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_7_341_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2085/MD_4829492762750032939402085.json
| null |
{"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1058948805062335550707585
|
10589488050623355507075857419698689829154355539138980930222746887721062292605290898378664833884685370875408679381459640473688827879985624429183720925102792
| 2025-04-16T17:27:48
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -53.821865
|
[
[
0.444980651140213,
0.6360042095184326,
-0.19567731022834778
],
[
0.2946276068687439,
0.4276956021785736,
0.4098322093486786
],
[
-0.06942906230688095,
2.280630588531494,
0.5129761099815369
],
[
-0.062083590775728226,
2.433255195617676,
0.015443500131368637
],
[
-0.2873784601688385,
1.0909160375595093,
0.14532220363616943
],
[
0.05339210852980614,
-0.5843075513839722,
-0.5427035689353943
],
[
0.14799684286117554,
1.7874829769134521,
-0.030918210744857788
],
[
0.22438058257102966,
1.6588941812515259,
-0.37884747982025146
],
[
0.3896907567977905,
-1.7334866523742676,
-0.35197997093200684
],
[
0.44525715708732605,
-2.4931492805480957,
0.1080184206366539
],
[
-0.7133702635765076,
-1.0079128742218018,
-0.6173015832901001
],
[
-0.271233469247818,
-0.3529943525791168,
0.3239137530326843
],
[
-0.7118561863899231,
-2.6163930892944336,
0.3884713351726532
],
[
0.11932089179754257,
-1.2736461162567139,
0.5123979449272156
],
[
-0.2883169651031494,
-0.00935410987585783,
0.14330777525901794
],
[
0.1369430273771286,
-0.13424505293369293,
-0.12869727611541748
],
[
0.23885680735111237,
0.6785190105438232,
0.039060939103364944
],
[
-0.39283403754234314,
-1.541884422302246,
0.02513764053583145
],
[
0.3235032856464386,
3.5609467029571533,
-0.018273230642080307
],
[
0.156541645526886,
1.630028247833252,
0.016921430826187134
],
[
-0.14271123707294464,
-1.0558546781539917,
0.5735259652137756
],
[
0.15999089181423187,
0.9924167394638062,
0.021163159981369972
],
[
0.7866945266723633,
2.3634955883026123,
-0.5224061608314514
],
[
-0.5015016794204712,
2.1954989433288574,
-0.1718679964542389
],
[
-0.35844892263412476,
-2.217231512069702,
-0.7193324565887451
],
[
0.03486672043800354,
-2.078261613845825,
0.3225671648979187
],
[
-0.4195035696029663,
-0.8065848350524902,
-0.2367461919784546
],
[
0.06918580830097198,
-0.5602132678031921,
0.30322572588920593
],
[
-0.12675653398036957,
-1.1665735244750977,
0.10529962927103043
],
[
-0.2587416172027588,
-1.8001259565353394,
0.2996508777141571
],
[
0.7724341750144958,
-0.008895720355212688,
0.05251710116863251
],
[
-0.19461789727210999,
-0.29497963190078735,
-0.4040844738483429
]
] |
[
[
335.34368896484375,
0.24918299913406372,
0.03887299820780754
],
[
0.24918299913406372,
336.2915344238281,
-0.20665700733661652
],
[
0.03887299820780754,
-0.20665700733661652,
335.75579833984375
]
] | true
| null | null | null | null | null | 3.575658
| 1.485873
| null |
CO_5391320361287080154323215
|
5391320361287080154323215621103414450096426380939747979264286658029646969595016925186535772120509480212239651293216958116711899010805847867007703106967990
|
11914443426077340350542692836692853078846705142712931751208003365982346621380880039025681390323923243720255386754720090821520134409912008818711737649187173
|
[
[
8.342576026916504,
0,
0
],
[
0,
5.839803218841553,
0
],
[
0,
0,
8.342576026916504
]
] |
[
[
8.29911994934082,
0.8982729911804199,
8.305985450744629
],
[
8.319132804870605,
0.9507079720497131,
4.137992858886719
],
[
0.02386399917304516,
3.813678026199341,
8.306319236755371
],
[
8.3143949508667,
3.797945022583008,
4.127730846405029
],
[
4.204507827758789,
0.9059349894523621,
0.007652999833226204
],
[
4.1424560546875,
0.9802110195159912,
4.163646221160889
],
[
4.141355037689209,
3.808988094329834,
8.311758995056152
],
[
4.15180778503418,
3.8342859745025635,
4.199202060699463
],
[
0.00810800027102232,
2.411902904510498,
2.0459420680999756
],
[
8.289767265319824,
2.4592928886413574,
6.227749824523926
],
[
0.01965400017797947,
5.343951225280762,
2.0840260982513428
],
[
0.08337199687957764,
5.326326847076416,
6.198859214782715
],
[
4.1871137619018555,
2.485887050628662,
2.0661890506744385
],
[
4.2357258796691895,
2.412487030029297,
6.246095180511475
],
[
4.207953929901123,
5.289722919464111,
2.0945959091186523
],
[
4.115793228149414,
5.331482887268066,
6.249898910522461
],
[
2.1223349571228027,
0.903253972530365,
2.144726037979126
],
[
2.0970571041107178,
1.0736130475997925,
6.294073104858398
],
[
2.0686841011047363,
3.7917609214782715,
2.120882987976074
],
[
2.0958468914031982,
3.786376953125,
6.321211814880371
],
[
6.255731105804443,
1.0017770528793335,
2.033194065093994
],
[
6.2701802253723145,
0.8358449935913086,
6.266325950622559
],
[
6.274509906768799,
3.7782769203186035,
2.1096620559692383
],
[
6.272558212280273,
3.8658390045166016,
6.233730792999268
],
[
2.09211802482605,
2.4150619506835938,
0.0965770035982132
],
[
2.0628769397735596,
2.468064069747925,
4.183844089508057
],
[
2.097014904022217,
5.363239765167236,
0.026395000517368317
],
[
2.063602924346924,
5.332301139831543,
4.233724117279053
],
[
6.260361194610596,
2.4364590644836426,
8.28433609008789
],
[
6.237552165985107,
2.4179999828338623,
4.193678855895996
],
[
6.2271318435668945,
5.249118804931641,
0.035305000841617584
],
[
6.239538192749023,
5.34083890914917,
4.129891872406006
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_0_mp-81_elastic_B222_dist03_3_341_7",
"Au_iter_all_Au_iter1_iter1a_0_mp-81_elastic_B222_dist03_3_341_9",
"Au_iter_all_Au_iter1_iter1a_0_mp-81_elastic_B222_dist03_3_341_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2085/MD_4829492762750032939402085.json
| null |
{"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1059101421310570955561453
|
10591014213105709555614538457974543292482563617454075023050182935864035714177794535240375217265014740388300463251852850200959201905829311604658568759603903
| 2025-04-16T16:42:47
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -91.568199
|
[
[
0.9028657674789429,
1.1839802265167236,
-2.9431300163269043
],
[
-1.0174195766448975,
0.49935364723205566,
-0.17433671653270721
],
[
2.0688693523406982,
-3.824738025665283,
3.7830803394317627
],
[
0.22121864557266235,
-0.12528729438781738,
-0.4163036644458771
],
[
0.013723270036280155,
0.6424109935760498,
0.33879896998405457
],
[
-0.8302262425422668,
-0.9332941770553589,
-0.3885718286037445
],
[
-0.4891916513442993,
0.0629710778594017,
0.21310104429721832
],
[
-0.2688499093055725,
0.3649838864803314,
0.5867815613746643
],
[
0.4607447385787964,
-0.05840606987476349,
-0.5623372197151184
],
[
0.42081761360168457,
-0.1900099366903305,
0.9872422218322754
],
[
-1.0344626903533936,
-1.0498762130737305,
-0.8080226182937622
],
[
-0.5061939358711243,
-0.7138556241989136,
-0.7041515707969666
],
[
1.0129063129425049,
0.5111538767814636,
0.5667036175727844
],
[
0.1949741244316101,
0.429132878780365,
-0.33247795701026917
],
[
1.5122268199920654,
0.036459341645240784,
-0.5246811509132385
],
[
0.3668442964553833,
-0.6674845218658447,
0.4322066605091095
],
[
-1.87807297706604,
-1.6340492963790894,
-2.085047483444214
],
[
-0.14925628900527954,
-0.32280823588371277,
-0.5136776566505432
],
[
0.10757219791412354,
0.07596590369939804,
-0.2464580535888672
],
[
-1.238508701324463,
0.20864425599575043,
-1.2406920194625854
],
[
0.7909756898880005,
-1.5464240312576294,
0.03729436174035072
],
[
-0.36254534125328064,
0.37138840556144714,
2.2211034297943115
],
[
0.9915451407432556,
0.8119478225708008,
0.45964330434799194
],
[
0.20032507181167603,
-0.22835108637809753,
-1.0972182750701904
],
[
-1.499787449836731,
2.2999422550201416,
-0.303310751914978
],
[
2.5582165718078613,
-0.7530879974365234,
-1.5411747694015503
],
[
-0.46460193395614624,
-0.7061939239501953,
2.3120946884155273
],
[
0.8716344237327576,
0.07353177666664124,
-0.24551954865455627
],
[
0.8775545954704285,
0.38165563344955444,
0.3311013877391815
],
[
0.5980236530303955,
0.4689485728740692,
0.6181751489639282
],
[
-0.23558290302753448,
0.5897676944732666,
1.3089286088943481
],
[
-5.51509428024292,
-0.2753535211086273,
-3.2473108768463135
],
[
1.318447232246399,
4.016884803771973,
3.177948236465454
]
] |
[
[
85.86731719970703,
-8.930001258850098,
-6.496121883392334
],
[
-8.930001258850098,
87.11003112792969,
-10.055252075195312
],
[
-6.496121883392334,
-10.055252075195312,
86.1688232421875
]
] | true
| null | null | null | null | null | 6.406022
| 1.810459
| null |
CO_4401845288214661282093155
|
4401845288214661282093155256996134152398735221123070704090959824961045684204786983748280229971598203786591451304339185414021009205049860442688088478822924
|
11227164521526112319899386497391831106450737828897305477426233878983540143308080044170651551072225501990979168111530255457948065105884479511489127278239905
|
[
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] |
[
[
2.4185640811920166,
2.579133987426758,
7.90495491027832
],
[
8.029808044433594,
2.267416000366211,
2.539417028427124
],
[
2.4640440940856934,
8.049777030944824,
2.2911300659179688
],
[
4.082594871520996,
0.017308000475168228,
0.060357000678777695
],
[
6.312513828277588,
1.829893946647644,
8.238332748413086
],
[
4.2238030433654785,
2.0957069396972656,
2.004427909851074
],
[
6.4122090339660645,
8.261543273925781,
1.9504450559616089
],
[
0.020669000223279,
4.008238792419434,
8.223954200744629
],
[
1.8666510581970215,
6.285015106201172,
0.07435700297355652
],
[
8.222840309143066,
6.241794109344482,
1.8962980508804321
],
[
2.1370129585266113,
4.184031963348389,
2.066890001296997
],
[
4.210803031921387,
4.226069927215576,
0.001534000039100647
],
[
5.988715171813965,
5.829784870147705,
0.39768001437187195
],
[
4.131511211395264,
6.0785040855407715,
2.154989004135132
],
[
6.006340026855469,
4.0545501708984375,
2.229290008544922
],
[
8.175719261169434,
0.10956600308418274,
4.192249774932861
],
[
2.1871519088745117,
2.1600019931793213,
4.227147102355957
],
[
0.06759300082921982,
1.9597020149230957,
6.39572811126709
],
[
1.9483749866485596,
8.253722190856934,
6.356429100036621
],
[
4.192438125610352,
8.008774757385254,
4.198429107666016
],
[
5.966217994689941,
2.255176067352295,
4.11393404006958
],
[
4.083645820617676,
2.2359869480133057,
5.897282123565674
],
[
5.730800151824951,
0.3719789981842041,
5.973458766937256
],
[
8.174527168273926,
4.1082282066345215,
4.276066780090332
],
[
2.1633410453796387,
5.989184856414795,
4.009578227996826
],
[
0.27068498730659485,
5.933319091796875,
5.947873115539551
],
[
2.1941840648651123,
4.226108074188232,
5.87088680267334
],
[
4.155619144439697,
4.260447025299072,
4.150907039642334
],
[
6.218832015991211,
6.187675952911377,
4.091557025909424
],
[
3.9921200275421143,
6.214728832244873,
6.306005954742432
],
[
6.256543159484863,
4.030281066894531,
6.1708149909973145
],
[
1.2835849523544312,
1.1986860036849976,
1.0566229820251465
],
[
7.170541763305664,
7.24766206741333,
7.210969924926758
]
] |
[
true,
true,
true
] |
Au33
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_db111_5"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1059238514341502986204718
|
10592385143415029862047186312078698410166234212188254593796126394689346295355195369922404341841669550710275532822036311171835564904072650939853046089634976
| 2025-04-16T16:09:54
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -97.628967
|
[
[
-0.04018928110599518,
0.011508299969136715,
-0.9191884398460388
],
[
0.09997396916151047,
-0.04502525180578232,
1.5365917682647705
],
[
-0.09798441082239151,
-0.04765406996011734,
-0.8713067173957825
],
[
0.020620150491595268,
0.14027151465415955,
1.1311581134796143
],
[
-0.12263251096010208,
-0.0013134799664840102,
-0.8446871638298035
],
[
0.2862742841243744,
0.08145733177661896,
1.416864275932312
],
[
-0.04877796024084091,
0.0320875383913517,
-0.8860281705856323
],
[
0.024409670382738113,
-0.20859268307685852,
1.430936574935913
],
[
-0.043974000960588455,
0.10168679803609848,
-1.52797269821167
],
[
0.06694763153791428,
-0.004917779937386513,
0.9412488341331482
],
[
-0.07776174694299698,
-0.20009884238243103,
-1.3299874067306519
],
[
0.14197279512882233,
0.030295010656118393,
0.8906046748161316
],
[
0.05402347072958946,
-0.017400600016117096,
-1.1675207614898682
],
[
0.15487371385097504,
0.04091864079236984,
0.9045335054397583
],
[
0.000929430010728538,
0.09839747101068497,
-1.5115941762924194
],
[
0.09300553798675537,
-0.02117910049855709,
0.9569452404975891
],
[
-0.189056396484375,
-0.11741653829813004,
-1.543383240699768
],
[
0.07469963282346725,
-0.0733594000339508,
0.9571422934532166
],
[
-0.17894983291625977,
-0.12304242700338364,
-1.3243874311447144
],
[
0.16098575294017792,
0.04197514057159424,
0.9609069228172302
],
[
-0.23282398283481598,
-0.0003181200008839369,
-1.358263611793518
],
[
0.0966109186410904,
0.03213046118617058,
0.8678981065750122
],
[
0.07384809106588364,
0.04228486120700836,
-1.4451847076416016
],
[
0.10064826160669327,
-0.07384642958641052,
0.9110465049743652
],
[
-0.15396110713481903,
-0.059076178818941116,
-0.9617223143577576
],
[
0.1618962287902832,
0.18442025780677795,
1.3066229820251465
],
[
-0.13176773488521576,
0.08286707103252411,
-0.9018381834030151
],
[
-0.059361811727285385,
0.10554488003253937,
1.4348276853561401
],
[
-0.09010139107704163,
0.018456630408763885,
-0.8240883946418762
],
[
-0.1335792988538742,
-0.09530451148748398,
1.379855751991272
],
[
-0.13146403431892395,
-0.01407925970852375,
-0.8779264688491821
],
[
0.1202227920293808,
0.05840346962213516,
1.2680532932281494
]
] |
[
[
32.12814712524414,
-0.0530100017786026,
9.190796852111816
],
[
-0.0530100017786026,
27.974618911743164,
0.27414000034332275
],
[
9.190796852111816,
0.27414000034332275,
39.983646392822266
]
] | true
| null | null | null | null | null | 1.559346
| 1.153254
| null |
CO_1125479044884983681878610
|
1125479044884983681878610891297196999250075904298659213849930270854776826433275733565661270749206114702772079452861815913063574014809484709241168003961873
|
8319024791520830340683723238076898865962878849748457907377901195686291540044417436702179030825018782139035595367554570205497002105525053605245509092567601
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
0.12298599630594254,
0.002607000060379505,
0.32047298550605774
],
[
8.315683364868164,
8.341415405273438,
3.9861130714416504
],
[
0.11533500254154205,
4.189581871032715,
0.3229610025882721
],
[
8.31415843963623,
4.161993980407715,
4.023543834686279
],
[
4.3120222091674805,
8.335794448852539,
0.30457401275634766
],
[
4.1306538581848145,
8.340249061584473,
3.986875057220459
],
[
4.298634052276611,
4.1660380363464355,
0.3091979920864105
],
[
4.140359878540039,
4.18056583404541,
4.000970840454102
],
[
8.366341590881348,
2.0877950191497803,
2.269170045852661
],
[
8.21369457244873,
2.0699589252471924,
5.938973903656006
],
[
8.37502670288086,
6.268283843994141,
2.2642629146575928
],
[
8.217498779296875,
6.258525848388672,
5.943620204925537
],
[
4.1947760581970215,
2.089473009109497,
2.239809036254883
],
[
4.042183876037598,
2.074165105819702,
5.935218811035156
],
[
4.204906940460205,
6.248754978179932,
2.2639780044555664
],
[
4.039277076721191,
6.269861221313477,
5.940494060516357
],
[
2.128865957260132,
0.006269000004976988,
2.253848075866699
],
[
1.9621130228042603,
0.001972000114619732,
5.933512210845947
],
[
2.117866039276123,
4.174999237060547,
2.2599709033966064
],
[
1.9584310054779053,
4.151041030883789,
5.9383039474487305
],
[
6.295571804046631,
0.002320999978110194,
2.2572391033172607
],
[
6.125011920928955,
8.342162132263184,
5.9376959800720215
],
[
6.276861190795898,
4.172328948974609,
2.2723441123962402
],
[
6.119873046875,
4.186882019042969,
5.945287227630615
],
[
2.20339298248291,
2.1050899028778076,
0.32096898555755615
],
[
2.049576997756958,
2.0686440467834473,
4.000361919403076
],
[
2.223707914352417,
6.241583824157715,
0.3157230019569397
],
[
2.0653131008148193,
6.244523048400879,
3.994036912918091
],
[
6.389379978179932,
2.0903730392456055,
0.3042280077934265
],
[
6.231505870819092,
2.09414005279541,
3.9980969429016113
],
[
6.390096187591553,
6.25584077835083,
0.3170740008354187
],
[
6.225261211395264,
6.257980823516846,
4.011985778808594
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_10_16"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1018486679782438597369738
|
1018486679782438597369738691995685368345977185971684442355778412219037588933080022262147219236066974729329438190113519166957198957977239518340533174414215
| 2025-04-16T16:02:27
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -22.993216
|
[
[
1.1425294876098633,
0.7254376411437988,
-1.0115103721618652
],
[
0.46292755007743835,
-0.177922785282135,
0.6412114500999451
],
[
0.9014829993247986,
0.44142672419548035,
-2.922518730163574
],
[
1.412550449371338,
-1.7769825458526611,
2.2592289447784424
],
[
2.3383350372314453,
1.6989858150482178,
-2.235067844390869
],
[
-0.8903008699417114,
2.428788423538208,
-1.1117600202560425
],
[
0.4671846926212311,
0.16739864647388458,
1.648052453994751
],
[
0.41642746329307556,
-3.3450965881347656,
-2.591722249984741
],
[
0.8362987041473389,
-3.7425405979156494,
-1.3000493049621582
],
[
0.31431373953819275,
-0.00011542999709490687,
3.495488166809082
],
[
-1.35182523727417,
2.8473074436187744,
0.688921332359314
],
[
1.9660041332244873,
-1.3952713012695312,
-0.8960009217262268
],
[
0.19300906360149384,
3.3854846954345703,
1.5088913440704346
],
[
-5.116149425506592,
-1.2519298791885376,
0.735937774181366
],
[
-0.8687437772750854,
-2.1310598850250244,
0.851357638835907
],
[
-2.223909616470337,
2.1261143684387207,
0.23993776738643646
]
] |
[
[
157.1427459716797,
-4.937469959259033,
-0.5898470282554626
],
[
-4.937469959259033,
155.51608276367188,
-0.6782400012016296
],
[
-0.5898470282554626,
-0.6782400012016296,
231.92727661132812
]
] | true
| null | null | null | null | null | 5.318263
| 3.07264
| null |
CO_7944672975681722967556897
|
7944672975681722967556897179997421893515730069709195284672595857019811041494902007292144722692207892226253287782376412917116795966307021294458456809195190
|
2502330751830493182535416771860538880767095036702435969103284003947775804538253469160187785564244649598335291548629860296133081986380545389532163108459561
|
[
[
4.617608070373535,
0,
0
],
[
-0.8786540031433105,
4.533240795135498,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
3.6422319412231445,
0.683925986289978,
2.4305520057678223
],
[
3.659907102584839,
0.697579026222229,
7.2748308181762695
],
[
0.9432719945907593,
2.8125009536743164,
4.937694072723389
],
[
0.750756025314331,
2.5983660221099854,
9.701828956604004
],
[
1.4672009944915771,
0.4923360049724579,
3.7543790340423584
],
[
1.376871943473816,
0.281019002199173,
8.598648071289062
],
[
3.098078966140747,
2.916827917098999,
3.5944550037384033
],
[
3.0833210945129395,
3.048356056213379,
8.54883098602295
],
[
0.7778170108795166,
2.8272979259490967,
2.488537073135376
],
[
0.923291027545929,
2.703141927719116,
7.2604498863220215
],
[
1.3850979804992676,
0.3746210038661957,
1.2496589422225952
],
[
1.4233620166778564,
0.5422660112380981,
6.1928839683532715
],
[
3.602916955947876,
0.6410899758338928,
9.710264205932617
],
[
3.963582992553711,
0.7136539816856384,
4.836205959320068
],
[
3.0904829502105713,
2.9966490268707275,
1.177785038948059
],
[
3.3039960861206055,
2.869818925857544,
6.062017917633057
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_3_1364_0"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8983/MD_3474865697109990861328983.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 1364, "hash": "3474865697109990861328983416856956588497934730647859519997895372337051399827241431237928095237444732176955785950333454939731624013847621035301584984305260", "id": "MD_3474865697109990861328983"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1018456697883299872277145
|
10184566978832998722771453314392154411379234313575024173122345493604756266716185902599851728778700958288019440211183422988274725496974482330290814611623812
| 2025-04-16T21:13:40
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -97.279541
|
[
[
1.7549813985824585,
1.231592059135437,
1.804853081703186
],
[
-0.3041191101074219,
-0.9963787198066711,
1.686334490776062
],
[
1.0281387567520142,
-0.5029867887496948,
-0.8471431732177734
],
[
-1.8394614458084106,
1.6574780941009521,
0.5587050914764404
],
[
0.21369647979736328,
0.006487859878689051,
-0.6496695280075073
],
[
-0.2648198902606964,
0.44123002886772156,
-0.5886069536209106
],
[
0.17424112558364868,
0.1723545640707016,
0.2727982997894287
],
[
-0.12337286025285721,
-0.4294009208679199,
0.39546146988868713
],
[
-0.2932129204273224,
0.4093949496746063,
-0.255892813205719
],
[
0.2255530059337616,
-0.3535647392272949,
-0.494889497756958
],
[
-0.32917869091033936,
-0.2407747358083725,
0.4890245795249939
],
[
0.08737499266862869,
0.5211219787597656,
-0.04028834030032158
],
[
-3.172299861907959,
-3.4044787883758545,
-0.5246307849884033
],
[
2.454878330230713,
2.2400624752044678,
-0.26534712314605713
],
[
-1.2831926345825195,
1.192799687385559,
0.561536431312561
],
[
2.340705633163452,
-2.097557306289673,
0.6852091550827026
],
[
-0.0785043016076088,
-0.46286723017692566,
0.07808499038219452
],
[
0.6298436522483826,
-0.16260282695293427,
0.019813869148492813
],
[
-0.6233769655227661,
0.24714450538158417,
-0.024745620787143707
],
[
0.4920261800289154,
-0.09534613788127899,
-0.34850552678108215
],
[
-3.2858848571777344,
0.0006385900196619332,
-2.7091476917266846
],
[
1.2905313968658447,
0.1922377198934555,
-1.2991852760314941
],
[
-1.4391604661941528,
-0.05245392024517059,
1.737607479095459
],
[
1.5659230947494507,
0.4154474437236786,
1.9308805465698242
],
[
-0.9053540825843811,
-1.9312294721603394,
-2.4411427974700928
],
[
0.4577137231826782,
3.312685251235962,
-3.0138423442840576
],
[
-0.40058743953704834,
1.6929758787155151,
1.8681870698928833
],
[
0.4619702994823456,
-1.7112016677856445,
2.3000783920288086
],
[
0.23863184452056885,
-0.3191739618778229,
-0.46577188372612
],
[
0.5045321583747864,
-0.45587658882141113,
-0.7422369122505188
],
[
-0.35767993330955505,
0.2670464515686035,
0.2645159661769867
],
[
0.43548938632011414,
-0.28944337368011475,
0.152301624417305
],
[
0.34377044439315796,
-0.495359867811203,
-0.09437710046768188
]
] |
[
[
63.66527557373047,
-3.1687610149383545,
-1.9187289476394653
],
[
-3.1687610149383545,
62.022090911865234,
0.4450399875640869
],
[
-1.9187289476394653,
0.4450399875640869,
61.80073547363281
]
] | true
| null | null | null | null | null | 4.682862
| 1.709357
| null |
CO_1182112358171558435689956
|
11821123581715584356899567633739427814611595682635687571764868462886138389669185586942570490019182120955001761440078931938801897659735748431691605375001670
|
10660479610877616023057301970391932113537516751270478510900856593539703885911039346823763528712561868109279063484002298657696241571675026103209265029523719
|
[
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] |
[
[
7.8024821281433105,
7.88963508605957,
7.809476852416992
],
[
2.517374038696289,
2.5166330337524414,
7.80146598815918
],
[
7.770864963531494,
2.5920441150665283,
2.521620988845825
],
[
2.5440380573272705,
7.826258182525635,
2.396245002746582
],
[
4.079219818115234,
0.036084000021219254,
0.0831189975142479
],
[
6.3100972175598145,
1.998399019241333,
0.09631899744272232
],
[
4.049264907836914,
2.0169639587402344,
2.004686117172241
],
[
6.266264915466309,
0.07552599906921387,
2.0096468925476074
],
[
0.09084799885749817,
3.992666006088257,
0.06569799780845642
],
[
2.010335922241211,
6.243535995483398,
0.07800299674272537
],
[
0.06343899667263031,
6.315525054931641,
1.9589769840240479
],
[
2.029310941696167,
3.9751110076904297,
2.05464506149292
],
[
4.421742916107178,
4.329269886016846,
8.24466323852539
],
[
6.098287105560303,
6.051517963409424,
8.268959999084473
],
[
4.243235111236572,
6.076430797576904,
2.0060300827026367
],
[
5.976943016052246,
4.383982181549072,
2.1509859561920166
],
[
0.051697999238967896,
0.087677001953125,
4.002933025360107
],
[
1.950026035308838,
2.0257809162139893,
4.078649997711182
],
[
0.10874500125646591,
1.9939459562301636,
6.249452114105225
],
[
1.9882069826126099,
0.0008849999867379665,
6.350890159606934
],
[
4.326194763183594,
8.20235538482666,
4.358473777770996
],
[
6.0304951667785645,
2.06571888923645,
4.271227836608887
],
[
4.319024085998535,
2.0932819843292236,
6.043544769287109
],
[
6.091760158538818,
8.209301948547363,
6.013978004455566
],
[
8.261015892028809,
4.337823867797852,
4.360795974731445
],
[
2.1238999366760254,
5.983139991760254,
4.333430767059326
],
[
0.04128500074148178,
6.099989891052246,
6.059075832366943
],
[
2.053579092025757,
4.231742858886719,
6.0116801261901855
],
[
4.092712879180908,
4.124989986419678,
4.154848098754883
],
[
6.204824924468994,
6.26408576965332,
4.166108131408691
],
[
4.130953788757324,
6.1905670166015625,
6.251504898071289
],
[
6.2243170738220215,
4.140224933624268,
6.193334102630615
],
[
0.9625120162963867,
1.1439050436019897,
1.0645259618759155
]
] |
[
true,
true,
true
] |
Au33
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_interTd_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1058436174628755866509359
|
10584361746287558665093598958251336418442110257669473010443524964806782167377104020997018669408746368127036573371679264784893247590316016668711711411958485
| 2025-04-16T17:47:45
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -9.621954
|
[
[
-0.3280315399169922,
-0.009470510296523571,
-0.006062889937311411
],
[
-0.3193940818309784,
-0.005758400075137615,
-0.012432940304279327
],
[
-0.002893510041758418,
1.013645052909851,
0.016150569543242455
],
[
-0.00890962965786457,
1.003417730331421,
0.009991300292313099
],
[
0.008542739786207676,
-0.879340410232544,
0.010154169984161854
],
[
0.00798799004405737,
-0.8806279897689819,
0.0021800599060952663
],
[
0.32745856046676636,
0.0012293299660086632,
-0.01498677022755146
],
[
0.32096046209335327,
0.007668450009077787,
0.0011791900033131242
],
[
-0.33324337005615234,
-0.00018068999634124339,
0.003106609918177128
],
[
-0.32443323731422424,
-0.009105930104851723,
0.017128199338912964
],
[
-0.004244780167937279,
0.8842535018920898,
-0.0048892199993133545
],
[
-0.03013540990650654,
0.8774529099464417,
-0.020119650289416313
],
[
0.0022994501050561666,
-1.0155645608901978,
-0.01011078990995884
],
[
0.021059740334749222,
-1.0141011476516724,
-0.017384909093379974
],
[
0.333208292722702,
0.006647170055657625,
0.006490590050816536
],
[
0.3297668993473053,
0.019827669486403465,
0.019604429602622986
]
] |
[
[
267.011962890625,
-0.2673490047454834,
-0.02108200080692768
],
[
-0.2673490047454834,
309.6346740722656,
-0.002997000003233552
],
[
-0.02108200080692768,
-0.002997000003233552,
82.28604888916016
]
] | true
| null | null | null | null | null | 1.015617
| 0.63683
| null |
CO_3738454530533477452250028
|
373845453053347745225002818136325293684249482119552900823155312776131777965143298669711003584458412538962131636374338516719685850349756351829516379927164
|
8968039574568476897823902360283762910062062188306162964565009421571179504921492484400172629427861609450662897961430659537530198922389289686483845259788554
|
[
[
2.9381139278411865,
-3.5622730255126953,
0
],
[
2.9381139278411865,
3.5622730255126953,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.6833000183105469,
-0.8326969742774963,
3.657296895980835
],
[
1.6836440563201904,
-0.8335409760475159,
8.536623001098633
],
[
2.936966896057129,
1.1393380165100098,
3.6607799530029297
],
[
2.9371120929718018,
1.1389119625091553,
8.5389986038208
],
[
2.939133882522583,
-2.801676034927368,
3.6592419147491455
],
[
2.939471960067749,
-2.8026669025421143,
8.537303924560547
],
[
4.192850112915039,
-0.8306499719619751,
3.658658981323242
],
[
4.192930221557617,
-0.8314740061759949,
8.538640022277832
],
[
1.683791995048523,
0.8311870098114014,
1.220062017440796
],
[
1.6832430362701416,
0.8284689784049988,
6.099311828613281
],
[
2.937537908554077,
2.802109956741333,
1.2199879884719849
],
[
2.933703899383545,
2.8025240898132324,
6.0965728759765625
],
[
2.9387199878692627,
-1.1397490501403809,
1.2190409898757935
],
[
2.942312002182007,
-1.1387009620666504,
6.09677791595459
],
[
4.19245719909668,
0.8322780132293701,
1.2203439474105835
],
[
4.192648887634277,
0.8363360166549683,
6.101698875427246
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_3_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1058349234444748689794126
|
1058349234444748689794126331203486928989344505772107588237863899887973582832781697113007465440650164411865796500331709790400637559681113400394559487511397
| 2025-04-16T21:52:07
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -44.893082
|
[
[
0.17446576058864594,
-0.2622314393520355,
0.34780266880989075
],
[
0.19351892173290253,
-0.23482726514339447,
0.509976327419281
],
[
1.3515466451644897,
-1.0030930042266846,
0.8737785220146179
],
[
0.49865880608558655,
-0.49571967124938965,
-0.49181151390075684
],
[
-1.3653935194015503,
0.31349343061447144,
0.18603408336639404
],
[
-0.5724329948425293,
0.4359656572341919,
-0.024376800283789635
],
[
0.037774499505758286,
0.038166679441928864,
-0.037353210151195526
],
[
-0.06711743772029877,
-0.25862595438957214,
-0.6307395100593567
],
[
0.21114066243171692,
-0.11143910884857178,
-0.34751954674720764
],
[
-0.2857168912887573,
0.7016481161117554,
-0.47020187973976135
],
[
0.18022118508815765,
0.3881092369556427,
0.31662657856941223
],
[
-0.15400436520576477,
-0.3679415285587311,
0.1994696855545044
],
[
-0.06248172000050545,
0.7530774474143982,
-0.8727653622627258
],
[
0.07984527945518494,
0.14386597275733948,
0.18534491956233978
],
[
-0.48928529024124146,
0.2948467433452606,
0.457762211561203
],
[
0.26919984817504883,
-0.33523109555244446,
-0.201721653342247
]
] |
[
[
-20.094186782836914,
-0.04337799921631813,
-0.16829800605773926
],
[
-0.04337799921631813,
-16.6400146484375,
-1.618757963180542
],
[
-0.16829800605773926,
-1.618757963180542,
-14.43480396270752
]
] | true
| null | null | null | null | null | 1.896408
| 0.725121
| null |
CO_1167401011659431278418366
|
11674010116594312784183669210653421084216651729396458272635532290085725288414980313474708315594317806317594839491657449204241650182548637694361024832493484
|
4455254793250053625487009335876782217902722328304578812947794914920795600751433667250366962240710806244247981425919499199662287073798797608131417489613986
|
[
[
2.9381139278411865,
-6.6156511306762695,
0
],
[
2.9381139278411865,
6.6156511306762695,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.5403870344161987,
-0.6165339946746826,
3.382988929748535
],
[
1.4920330047607422,
-1.0261210203170776,
8.573043823242188
],
[
2.43628191947937,
2.2858359813690186,
3.9893999099731445
],
[
2.7743349075317383,
2.1182169914245605,
8.740818977355957
],
[
3.042818069458008,
-3.4612350463867188,
3.454430103302002
],
[
3.29066801071167,
-3.4582231044769287,
8.244877815246582
],
[
4.5025739669799805,
-0.6361449956893921,
3.6878480911254883
],
[
4.432388782501221,
-0.7684969902038574,
8.607309341430664
],
[
1.3209489583969116,
0.78302001953125,
1.0789849758148193
],
[
0.9960690140724182,
-0.10408499836921692,
6.103975772857666
],
[
2.782862901687622,
3.105241060256958,
1.4417070150375366
],
[
3.3051300048828125,
3.9198570251464844,
6.057812213897705
],
[
3.133802890777588,
-2.1590540409088135,
1.1810779571533203
],
[
3.2830541133880615,
-1.965258002281189,
5.846446990966797
],
[
4.4805779457092285,
0.643962025642395,
1.1446470022201538
],
[
4.195892810821533,
1.3390189409255981,
6.525976181030273
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_2_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4645566475701985548950251
|
4645566475701985548950251685834497710859560387308903614664320752838630946604140100332293187429439226995126718845630390949330486669242141742839155772118744
| 2025-04-16T21:56:50
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -66.802689
|
[
[
0.050203438848257065,
-0.15153484046459198,
0.5905373096466064
],
[
-0.042789850383996964,
0.27407318353652954,
-0.05346241965889931
],
[
0.16262997686862946,
-0.30474066734313965,
0.03771166130900383
],
[
-0.7022929191589355,
-0.7121217250823975,
-1.112235188484192
],
[
-0.15037354826927185,
0.2330179065465927,
0.3542581796646118
],
[
0.25830304622650146,
0.09039895981550217,
0.4196428656578064
],
[
-1.136923909187317,
-0.49679452180862427,
-1.104151725769043
],
[
-0.254692018032074,
-1.2438820600509644,
-2.989872694015503
],
[
0.023376289755105972,
-0.2215232253074646,
0.368539422750473
],
[
-0.2735740542411804,
0.4232456088066101,
-0.4184250235557556
],
[
0.7971324324607849,
1.5108569860458374,
2.3667163848876953
],
[
-0.3389374613761902,
1.2303881645202637,
1.0707710981369019
],
[
-0.3623175024986267,
0.2240038961172104,
-0.11859382688999176
],
[
0.2697446048259735,
-0.035392001271247864,
0.3210654854774475
],
[
0.3110714256763458,
0.7166929244995117,
1.2610365152359009
],
[
1.0628961324691772,
-1.6526046991348267,
-1.1981207132339478
],
[
0.11958523094654083,
0.06736713647842407,
0.3081802427768707
],
[
0.06898216158151627,
0.637383222579956,
-0.26115885376930237
],
[
0.265522301197052,
-0.0969037413597107,
-0.17505846917629242
],
[
-0.29011207818984985,
-0.2927296757698059,
-0.24192729592323303
],
[
0.0028812000527977943,
-0.4011273682117462,
-0.268060564994812
],
[
-0.09455613046884537,
0.11159820109605789,
0.7322739362716675
],
[
0.09929981827735901,
0.19668520987033844,
-0.060820210725069046
],
[
0.1549549549818039,
-0.10665643215179443,
0.1714240163564682
]
] |
[
[
-26.243839263916016,
1.1236050128936768,
0.6097880005836487
],
[
1.1236050128936768,
-22.06374740600586,
6.711605072021484
],
[
0.6097880005836487,
6.711605072021484,
-15.377324104309082
]
] | true
| null | null | null | null | null | 3.248299
| 0.936169
| null |
CO_1106075586076238687079916
|
11060755860762386870799161981774553253439842029915128480319387351540731540699876967691725079156615217383034157523156329949907758576188096606406143997385145
|
6660222589699307442821781303490833586666877421449832448249775380547116087768074772094299400636769814363652218823628668692026883051198423770307876496674599
|
[
[
3.871095895767212,
-5.157641887664795,
0
],
[
3.871095895767212,
5.157641887664795,
0
],
[
0,
0,
14.173531532287598
]
] |
[
[
1.4161750078201294,
1.1924140453338623,
4.711806774139404
],
[
1.5420860052108765,
0.7716310024261475,
11.675707817077637
],
[
6.345560073852539,
-0.9520710110664368,
5.064004898071289
],
[
3.008173942565918,
3.8677620887756348,
11.927334785461426
],
[
3.1576709747314453,
-1.9438999891281128,
4.534833908081055
],
[
3.491589069366455,
-1.7113770246505737,
11.722600936889648
],
[
4.711684226989746,
1.164438009262085,
4.728953838348389
],
[
4.54487419128418,
0.8742790222167969,
12.182377815246582
],
[
3.055124044418335,
-0.08508399873971939,
14.161526679992676
],
[
2.8766329288482666,
-0.26291200518608093,
6.916840076446533
],
[
5.236080169677734,
2.1372249126434326,
14.136958122253418
],
[
5.462490081787109,
2.330496072769165,
6.873548984527588
],
[
5.535571098327637,
-2.6514759063720703,
13.96410083770752
],
[
5.728320121765137,
-2.6384079456329346,
7.196957111358643
],
[
0.0850130021572113,
-0.044819001108407974,
13.948835372924805
],
[
3.5879650115966797,
-4.430589199066162,
7.440209865570068
],
[
1.5263420343399048,
-1.0815789699554443,
2.0155038833618164
],
[
1.0386320352554321,
-1.2704110145568848,
9.920851707458496
],
[
2.5056259632110596,
1.6480540037155151,
2.30663800239563
],
[
3.35274600982666,
1.6982959508895874,
9.667535781860352
],
[
6.313547134399414,
1.4605979919433594,
2.5093789100646973
],
[
2.8992929458618164,
-3.1807239055633545,
9.551069259643555
],
[
4.629662990570068,
-1.2897670269012451,
2.2587239742279053
],
[
4.602142810821533,
-0.7597190141677856,
9.013260841369629
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_0_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4646078152363611452898708
|
4646078152363611452898708645764159205972969138995961678978218063246837854821783744009661844473903921804463565361391346958462157259702446364358839076747658
| 2025-04-16T19:00:21
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -49.92432
|
[
[
0.3055562674999237,
-0.27070051431655884,
0.31734326481819153
],
[
-0.08280444145202637,
-0.3084225356578827,
0.662651538848877
],
[
-0.13674749433994293,
0.09551375359296799,
0.18026570975780487
],
[
1.0245250463485718,
-0.5468878149986267,
0.9367089867591858
],
[
-0.5449442267417908,
-0.04803764075040817,
0.09505221992731094
],
[
-0.48173317313194275,
-0.13702744245529175,
0.4448074698448181
],
[
0.012154449708759785,
0.21933647990226746,
0.367188960313797
],
[
-0.048963118344545364,
-0.15965813398361206,
0.10140328109264374
],
[
-0.3336604833602905,
0.252332478761673,
0.39687037467956543
],
[
0.13199742138385773,
-0.2585740089416504,
-1.2870053052902222
],
[
0.0044729202054440975,
0.139230877161026,
-0.1579403430223465
],
[
-0.633333683013916,
0.5462676882743835,
-0.26740995049476624
],
[
0.4562169313430786,
-0.27683985233306885,
-0.6400782465934753
],
[
-0.06598246097564697,
0.30412256717681885,
-0.28286370635032654
],
[
0.06177069991827011,
0.4536522924900055,
-0.46494096517562866
],
[
0.33144327998161316,
-0.004134890157729387,
-0.40235635638237
]
] |
[
[
4.716503143310547,
-4.558812141418457,
1.4356410503387451
],
[
-4.558812141418457,
4.671146869659424,
-1.2134840488433838
],
[
1.4356410503387451,
-1.2134840488433838,
8.891558647155762
]
] | true
| null | null | null | null | null | 1.492033
| 0.640688
| null |
CO_5005678383628439635186847
|
5005678383628439635186847590353584181074538359538114235289740957160567705903136047675967748636156874098134841839135760652307113970347092636453662772646226
|
6774273969565720305082269508441474054352765129140403860979327671836317526027654455521612786501272117875653390929042665962059608517950052730991515851281043
|
[
[
6.654181957244873,
0,
0
],
[
-2.477854013442993,
4.4940009117126465,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
4.060550212860107,
1.684677004814148,
4.237264156341553
],
[
4.650064945220947,
1.399088978767395,
9.058908462524414
],
[
1.8428620100021362,
2.6073760986328125,
2.963721990585327
],
[
2.2501330375671387,
2.8442189693450928,
7.865641117095947
],
[
-0.0107829999178648,
0.514119029045105,
3.060870885848999
],
[
0.41614800691604614,
0.2994129955768585,
7.755165100097656
],
[
-0.28944000601768494,
3.8535659313201904,
4.327498912811279
],
[
-0.04835600033402443,
3.5554308891296387,
9.275850296020508
],
[
1.066025972366333,
1.2312099933624268,
0.4921790063381195
],
[
1.1777770519256592,
1.828395962715149,
5.639526844024658
],
[
3.4764490127563477,
0.488523006439209,
1.7858359813690186
],
[
3.223418951034546,
0.2750299870967865,
6.818528175354004
],
[
-1.2494529485702515,
2.759394884109497,
2.0089728832244873
],
[
5.3103179931640625,
2.35329008102417,
6.630993843078613
],
[
3.1141409873962402,
3.4234020709991455,
0.6753010153770447
],
[
3.097515106201172,
4.073943138122559,
5.4650797843933105
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_7_341_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8806/MD_5208892931818053105188806.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 341, "hash": "5208892931818053105188806119867268664892164732469006324390873459894315267805870786614760674467402123013506689863411287413490896633990068783250297934715696", "id": "MD_5208892931818053105188806"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4651026420436574633995919
|
4651026420436574633995919473095222708459409625225006739764640700557154910428242739325096183046933368195444706059488388861943052550566834719320080351511992
| 2025-04-16T16:47:36
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -99.451729
|
[
[
-0.1195218414068222,
-0.13100779056549072,
0.17899185419082642
],
[
0.8168807029724121,
-0.29767534136772156,
-0.6673304438591003
],
[
-0.1226290836930275,
0.10052724182605743,
0.3574203550815582
],
[
-0.32621294260025024,
0.15227219462394714,
0.1342654675245285
],
[
-0.021556880325078964,
0.29937660694122314,
-0.04378532990813255
],
[
0.15283390879631042,
-0.37793728709220886,
-0.028729550540447235
],
[
-0.38111764192581177,
-0.3412873148918152,
0.6633734107017517
],
[
0.5766238570213318,
-0.20950396358966827,
-0.4454735517501831
],
[
-0.2783108651638031,
-0.10900445282459259,
0.1575808972120285
],
[
0.5055930614471436,
-0.4567039906978607,
-0.24787910282611847
],
[
0.20813803374767303,
0.031674619764089584,
0.6192626357078552
],
[
-0.047829318791627884,
0.3977554142475128,
-0.17938320338726044
],
[
0.6865781545639038,
0.31339704990386963,
-0.8916203379631042
],
[
0.39962950348854065,
0.41708555817604065,
0.24802617728710175
],
[
-0.45188573002815247,
-0.3639499843120575,
0.9900976419448853
],
[
0.01784450002014637,
0.3899565637111664,
-0.45803260803222656
],
[
-0.8180961012840271,
-0.2695927917957306,
-0.5674777030944824
],
[
-0.40914687514305115,
-0.3936738669872284,
-0.2376365214586258
],
[
-0.03303885832428932,
-0.16257399320602417,
0.03185078874230385
],
[
0.7892983555793762,
0.1670614331960678,
-0.9317147135734558
],
[
-0.1113390401005745,
0.07889822125434875,
-0.1414812058210373
],
[
-0.3972671926021576,
0.24108481407165527,
0.22262711822986603
],
[
-0.2939804792404175,
0.3258049786090851,
0.07049783319234848
],
[
0.47564414143562317,
0.17841903865337372,
-0.45581671595573425
],
[
0.4943225085735321,
-0.21508726477622986,
0.061279889196157455
],
[
-1.0706994533538818,
0.6259564757347107,
1.3851261138916016
],
[
-0.12131821364164352,
0.024124199524521828,
0.499141663312912
],
[
-0.007391760125756264,
0.36557242274284363,
0.24000000953674316
],
[
-0.5033188462257385,
-0.22584781050682068,
0.6832720041275024
],
[
-0.1009657010436058,
-0.33679285645484924,
-0.19353188574314117
],
[
0.276936411857605,
0.06379106640815735,
-0.4789283275604248
],
[
0.21503764390945435,
-0.28225409984588623,
-0.5741681456565857
]
] |
[
[
20.459623336791992,
0.5363969802856445,
-29.308956146240234
],
[
0.5363969802856445,
0.43997299671173096,
0.6387379765510559
],
[
-29.308956146240234,
0.6387379765510559,
34.33097839355469
]
] | true
| null | null | null | null | null | 1.859245
| 0.652665
| null |
CO_5493220714258082224563011
|
5493220714258082224563011136099131089131497925969528392207546172777057083019860101935087190148149771841489933095068631697666124821708171894663062191749630
|
10706757453243492421753128747169088943944379059865023231664037248734142275774448734957505009309071952449181928596954774016644667727452819156254544917420689
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
-2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
1.9469850063323975,
0.14059600234031677,
0.049295999109745026
],
[
2.681817054748535,
0.025637999176979065,
4.280004024505615
],
[
-0.8035619854927063,
4.037775039672852,
8.249430656433105
],
[
2.7554728984832764,
4.219886779785156,
4.148324012756348
],
[
3.377819061279297,
8.275406837463379,
8.287303924560547
],
[
6.899724006652832,
8.28596305847168,
4.188662052154541
],
[
6.162726879119873,
4.365880012512207,
0.09391199797391891
],
[
6.7696452140808105,
4.229818820953369,
4.228837013244629
],
[
2.568516969680786,
2.097896099090576,
2.2038140296936035
],
[
3.0404860973358154,
2.2304859161376953,
6.206340789794922
],
[
2.0471808910369873,
6.151028156280518,
1.8604860305786133
],
[
3.1799399852752686,
6.135923862457275,
6.249330043792725
],
[
6.463404178619385,
2.007333993911743,
1.9866149425506592
],
[
-1.1727789640426636,
1.942363977432251,
6.0510358810424805
],
[
6.615222930908203,
6.372322082519531,
2.0781149864196777
],
[
-1.0859990119934082,
6.1722731590271,
6.342083930969238
],
[
4.570511817932129,
8.28629207611084,
2.297779083251953
],
[
5.180570125579834,
8.329706192016602,
6.280814170837402
],
[
4.362661838531494,
4.341979026794434,
2.013108968734741
],
[
5.106986999511719,
4.072460174560547,
6.344111919403076
],
[
0.40904700756073,
0.12952199578285217,
2.2551679611206055
],
[
1.1088379621505737,
8.325433731079102,
6.341247081756592
],
[
0.20663799345493317,
3.9342219829559326,
2.1442348957061768
],
[
0.8703740239143372,
4.136643886566162,
6.205441951751709
],
[
1.3849910497665405,
2.253614902496338,
8.280905723571777
],
[
4.9426679611206055,
2.014357089996338,
4.057987213134766
],
[
1.337020993232727,
6.1888017654418945,
8.176127433776855
],
[
4.8026299476623535,
6.1734490394592285,
4.117884159088135
],
[
5.617562770843506,
2.013031005859375,
8.20078182220459
],
[
0.7608109712600708,
2.1716840267181396,
4.241333961486816
],
[
8.185162544250488,
6.441588878631592,
0.07167699933052063
],
[
0.6521419882774353,
6.320418834686279,
4.2915730476379395
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_0_mp-81_elastic_B222_dist03_11_341_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/2085/MD_4829492762750032939402085.json
| null |
{"materials-project-id": "mp-81", "temperature": 341, "hash": "482949276275003293940208529220237326893734231569985476553310251597871793863406526409831559324631401604467001956966424886085941361044914113642269583223314", "id": "MD_4829492762750032939402085"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4640866841007641875989594
|
4640866841007641875989594649086880396014264025187091153368149099733411857899137937768027705443347693988487650692721382969833474513935548510847959435819319
| 2025-04-16T16:00:44
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.466614
|
[
[
1.5877583026885986,
1.318350911140442,
0.35413795709609985
],
[
1.8875470161437988,
1.3596166372299194,
0.04467545077204704
],
[
-0.731171727180481,
-1.9112213850021362,
0.345152884721756
],
[
-0.5458593964576721,
-2.1619529724121094,
0.004176519811153412
],
[
1.4225780963897705,
2.5518722534179688,
0.32820186018943787
],
[
-0.07116679102182388,
1.198338508605957,
0.22320586442947388
],
[
-1.910914659500122,
-2.377793788909912,
0.14918887615203857
],
[
-0.8736153841018677,
-0.713225245475769,
0.2262725830078125
],
[
1.730009913444519,
2.1541285514831543,
-0.16161586344242096
],
[
2.725250482559204,
3.263430118560791,
-0.21558035910129547
],
[
-1.1934468746185303,
-2.2451443672180176,
-0.14633676409721375
],
[
-1.5601110458374023,
-3.690199136734009,
-0.17088426649570465
],
[
0.9127284288406372,
2.209398031234741,
-0.2891763746738434
],
[
0.14821790158748627,
1.9974011182785034,
-0.21634282171726227
],
[
-1.8705403804779053,
-1.6305155754089355,
-0.32012510299682617
],
[
-1.6572719812393188,
-1.3225806951522827,
-0.15504035353660583
]
] |
[
[
25.61606788635254,
34.64674377441406,
0.5196639895439148
],
[
34.64674377441406,
39.6927604675293,
-1.543848991394043
],
[
0.5196639895439148,
-1.543848991394043,
-4.130483150482178
]
] | true
| null | null | null | null | null | 4.257164
| 2.482692
| null |
CO_1061173765274882314263835
|
10611737652748823142638355211632483678802086446389640384669548307053847418233577370807898854752353407346898884819489010463321877912324796421603970112195063
|
6449958942178468194030189056290207419708535265943681878973814104927500738893413344810076245318409439436238929430165586995320786158614230678658568396747464
|
[
[
2.9381139278411865,
-5.970396041870117,
0
],
[
2.9381139278411865,
4.207528114318848,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.4601229429244995,
-0.6104670166969299,
3.555527925491333
],
[
1.4524140357971191,
-0.6825000047683716,
8.532466888427734
],
[
2.77134108543396,
1.7350050210952759,
3.669610023498535
],
[
2.747584104537964,
1.6918950080871582,
8.621969223022461
],
[
3.1268088817596436,
-3.282900094985962,
3.627315044403076
],
[
3.202133893966675,
-3.2671918869018555,
8.438614845275879
],
[
4.609457969665527,
-0.993503987789154,
3.6362481117248535
],
[
4.718170166015625,
-1.1208440065383911,
8.532400131225586
],
[
1.1900780200958252,
1.0161490440368652,
1.2129240036010742
],
[
1.1952639818191528,
0.9193969964981079,
6.142914772033691
],
[
2.7164080142974854,
3.248868942260742,
1.2679320573806763
],
[
2.659142017364502,
3.273983955383301,
6.117373943328857
],
[
3.0844919681549072,
-1.7136650085449219,
1.222601056098938
],
[
3.191649913787842,
-1.6146409511566162,
6.047623157501221
],
[
4.4697489738464355,
0.6002830266952515,
1.230064034461975
],
[
4.4150071144104,
0.8001310229301453,
6.205758094787598
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_7_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4628842456826168208805998
|
4628842456826168208805998383920758732064416744127184469868442315800920694719662006507352041302272575933411944869657108299299068511712976761213012101221729
| 2025-04-16T17:43:28
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| 18.862486
|
[
[
0.7583836913108826,
0.009955749846994877,
-1.4517807960510254
],
[
0.6839988231658936,
0.05567542836070061,
-0.32850778102874756
],
[
0.03429441899061203,
-1.7065131664276123,
0.3848642110824585
],
[
-0.04449547082185745,
-1.463330864906311,
0.3888317942619324
],
[
0.009675240144133568,
2.0042898654937744,
-0.5468853116035461
],
[
-0.006871169898658991,
1.7629989385604858,
-0.3785308301448822
],
[
-0.7399547100067139,
0.21096661686897278,
1.2844114303588867
],
[
-0.6762287020683289,
0.1896507889032364,
0.24968527257442474
],
[
0.786193311214447,
0.14894327521324158,
-0.14300726354122162
],
[
0.6777231097221375,
-1.556373953819275,
-1.0240228176116943
],
[
0.035471778362989426,
-1.844648003578186,
0.5510696172714233
],
[
-0.253164142370224,
-1.506438136100769,
0.1783219426870346
],
[
-0.013329500332474709,
1.5373802185058594,
-0.41852065920829773
],
[
0.1809508204460144,
1.2006661891937256,
-0.16141873598098755
],
[
-0.7943328619003296,
-0.37754759192466736,
0.2902926206588745
],
[
-0.6387626528739929,
1.3342748880386353,
1.1252182722091675
]
] |
[
[
602.2283935546875,
-4.996542930603027,
-0.865746021270752
],
[
-4.996542930603027,
167.1766357421875,
-0.49384498596191406
],
[
-0.865746021270752,
-0.49384498596191406,
90.26163482666016
]
] | true
| null | null | null | null | null | 2.077584
| 1.478034
| null |
CO_1034156241216267305384697
|
10341562412162673053846971885136570820835477106992135701424340210238964292535503169574600807863517857112144344417201166066197710556055208817526797481070945
|
4924061760816118099733759324710182708830582471986854573245127008961820666255112978385461069086801435494207505503693121781974646102033613908849813617993637
|
[
[
2.0566799640655518,
-5.088962078094482,
0
],
[
2.0566799640655518,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.8961939811706543,
-0.7766669988632202,
3.620121955871582
],
[
1.8954479694366455,
-0.778751015663147,
8.525006294250488
],
[
2.937849998474121,
1.4877020120620728,
3.6832070350646973
],
[
2.936583995819092,
1.473451018333435,
8.561098098754883
],
[
0.8815129995346069,
2.054749011993408,
3.6312360763549805
],
[
0.8817260265350342,
2.0685861110687256,
8.51412582397461
],
[
1.9232800006866455,
4.314434051513672,
3.6942570209503174
],
[
1.923872947692871,
4.315960884094238,
8.548436164855957
],
[
1.8954260349273682,
0.7915310263633728,
1.2182559967041016
],
[
1.8955680131912231,
0.6713839769363403,
6.064431190490723
],
[
0.8821939826011658,
-2.066167116165161,
1.2504069805145264
],
[
0.8756340146064758,
-2.0572710037231445,
6.105854034423828
],
[
2.937558889389038,
-1.4764859676361084,
1.1930710077285767
],
[
2.944227933883667,
-1.4841489791870117,
6.090779781341553
],
[
1.9239579439163208,
-4.329702854156494,
1.2262150049209595
],
[
1.9253489971160889,
-4.2086029052734375,
6.1348419189453125
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_1_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4628748271662263370386795
|
4628748271662263370386795325254878627922115207000216458393365796021701944314499341068083936251695705187882529272976805408001245551898862327601773425125453
| 2025-04-16T21:28:46
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.54945
|
[
[
-0.05747907981276512,
-0.593535304069519,
-0.014927229844033718
],
[
-0.2871209979057312,
-0.029433710500597954,
-0.07756452262401581
],
[
0.17559397220611572,
-0.43098050355911255,
-0.20874854922294617
],
[
0.03345736116170883,
-0.21068225800991058,
0.15695936977863312
],
[
0.14146167039871216,
-0.08191321790218353,
0.09818022698163986
],
[
-0.49739551544189453,
-0.40394827723503113,
0.08809199929237366
],
[
0.032727379351854324,
-0.5436897277832031,
0.18256531655788422
],
[
0.47325634956359863,
-0.2573051452636719,
-0.1890077441930771
],
[
0.24409328401088715,
0.35817211866378784,
-0.10505107045173645
],
[
0.10359621047973633,
0.7186304926872253,
-0.005251689814031124
],
[
-0.07397480309009552,
-0.025020040571689606,
0.0047660400159657
],
[
-0.099394291639328,
0.20534898340702057,
-0.007831839844584465
],
[
0.1963975578546524,
0.9275152087211609,
0.0014931299956515431
],
[
-0.012753380462527275,
0.4014880657196045,
0.11669877916574478
],
[
-0.26818451285362244,
-0.011955649591982365,
0.12203384190797806
],
[
-0.10440693795681,
-0.02223370037972927,
-0.16241863369941711
]
] |
[
[
-14.266264915466309,
0.6616510152816772,
-0.4539409875869751
],
[
0.6616510152816772,
-13.03693962097168,
-1.1883759498596191
],
[
-0.4539409875869751,
-1.1883759498596191,
-14.141653060913086
]
] | true
| null | null | null | null | null | 0.948082
| 0.436704
| null |
CO_7656990356630697877432259
|
765699035663069787743225943634894817348953033911398846174705339852428886256406191946599901792284040660048872613603214325861316150987030240208655579706287
|
3504791958224419603158407950890413110866994909404812589221180489679406666889960982674733573166387710633162198901098727882321368507688812606250586600499505
|
[
[
6.618075847625732,
0,
0
],
[
0,
8.603499412536621,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
6.5560808181762695,
8.515724182128906,
6.5540618896484375
],
[
0.12323600053787231,
8.389649391174316,
3.241683006286621
],
[
6.538222789764404,
3.591201066970825,
6.517284870147705
],
[
6.545251846313477,
3.54551100730896,
3.531506061553955
],
[
3.3935561180114746,
8.490324974060059,
6.5637078285217285
],
[
3.4488370418548584,
0.14488700032234192,
3.1815760135650635
],
[
3.3134090900421143,
3.420391082763672,
0.009050000458955765
],
[
3.1689488887786865,
3.2376699447631836,
3.395977020263672
],
[
1.523967981338501,
1.5563369989395142,
1.5642420053482056
],
[
1.6377660036087036,
1.3138550519943237,
4.969241142272949
],
[
1.621150016784668,
4.8837480545043945,
1.7454370260238647
],
[
1.8459899425506592,
5.102386951446533,
4.965507984161377
],
[
5.06805419921875,
1.4963619709014893,
1.562477946281433
],
[
5.046587944030762,
1.567242980003357,
4.9095458984375
],
[
4.986844062805176,
4.954316139221191,
1.7404730319976807
],
[
4.744781970977783,
5.309348106384277,
5.110912799835205
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_2_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4628025955146633709871395
|
4628025955146633709871395011444530855856909342385419528872213943062629410221221091765280476147797278166820545544896033070608370047112315983038821980462177
| 2025-04-16T18:25:21
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -48.496185
|
[
[
0.16833515465259552,
1.5495344400405884,
-0.6760017275810242
],
[
-1.2083184719085693,
1.598716378211975,
1.3710780143737793
],
[
1.3197659254074097,
-0.024635469540953636,
0.3994215130805969
],
[
1.3933743238449097,
0.4353269934654236,
-0.02551155909895897
],
[
0.009673230350017548,
-1.2369694709777832,
0.7369251251220703
],
[
-0.2171105444431305,
-2.6034233570098877,
-0.4281603693962097
],
[
-1.2300888299942017,
-0.22626276314258575,
0.25531336665153503
],
[
0.7187448740005493,
-0.06097055971622467,
-0.7003084421157837
],
[
0.11306755989789963,
-0.06855838000774384,
0.021840499714016914
],
[
1.1423650979995728,
-0.07420916110277176,
-1.0555870532989502
],
[
-0.534096896648407,
0.4726482629776001,
-0.40763014554977417
],
[
-2.008723497390747,
0.3254275321960449,
0.9533723592758179
],
[
0.6417357325553894,
-0.24809429049491882,
0.6953036785125732
],
[
0.21971912682056427,
-0.06766828149557114,
-0.08792386949062347
],
[
-0.5339711904525757,
0.5422982573509216,
-0.092326320707798
],
[
0.005503539927303791,
-0.31312134861946106,
-0.9591711759567261
]
] |
[
[
14.227736473083496,
-2.7547988891601562,
1.4881069660186768
],
[
-2.7547988891601562,
10.562603950500488,
-0.3471919894218445
],
[
1.4881069660186768,
-0.3471919894218445,
19.221698760986328
]
] | true
| null | null | null | null | null | 2.647314
| 1.31844
| null |
CO_6589563121873309519007438
|
6589563121873309519007438199764505635873831021289621235940669382372559524549357762582256011802263545725974565355729992252724615357958081859413111634441621
|
9903848335420072789753848382959921670035653127415520199978514744911949212122356733475261094601299287939241140957299235403749560945993955270604715617885944
|
[
[
6.654181957244873,
0,
0
],
[
-2.477854013442993,
4.4940009117126465,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
2.9309160709381104,
0.2895030081272125,
4.362551212310791
],
[
1.1674079895019531,
4.461753845214844,
8.873359680175781
],
[
2.6004750728607178,
3.952096939086914,
2.918705940246582
],
[
3.456399917602539,
3.6847829818725586,
7.860589981079102
],
[
0.7957000136375427,
1.679898977279663,
2.968893051147461
],
[
1.3584530353546143,
1.9370629787445068,
8.016195297241211
],
[
-1.3085349798202515,
2.742171049118042,
4.300012111663818
],
[
5.375814914703369,
2.199136972427368,
9.244930267333984
],
[
2.105009078979492,
2.2663040161132812,
0.6822620034217834
],
[
2.1512389183044434,
2.8562989234924316,
5.507271766662598
],
[
0.09777899831533432,
3.9799540042877197,
1.7146730422973633
],
[
-0.15002299845218658,
3.600698947906494,
6.6467671394348145
],
[
4.363959789276123,
1.9096020460128784,
1.9416170120239258
],
[
4.299174785614014,
1.3804210424423218,
6.5722432136535645
],
[
0.14056099951267242,
0.02157999947667122,
0.6574829816818237
],
[
0.22519099712371826,
0.7238199710845947,
5.793790817260742
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_1_mp-1008634_elastic_B222_dist03_7_1364_4"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/8983/MD_3474865697109990861328983.json
| null |
{"materials-project-id": "mp-1008634", "temperature": 1364, "hash": "3474865697109990861328983416856956588497934730647859519997895372337051399827241431237928095237444732176955785950333454939731624013847621035301584984305260", "id": "MD_3474865697109990861328983"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4629867057057428697136959
|
4629867057057428697136959683584484668874592621211599835683410222564822941493579466758290574583736520671551697016877753065992787891824113697900157805309312
| 2025-04-17T18:37:27
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -91.040703
|
[
[
-0.8483368158340454,
-1.0707597732543945,
-0.303030788898468
],
[
-0.5405174493789673,
-0.13898274302482605,
-0.4808269441127777
],
[
-0.28394022583961487,
-0.5117279887199402,
-0.6246522068977356
],
[
0.3209478259086609,
-1.410675048828125,
-0.865341305732727
],
[
-0.5300496220588684,
-0.9311514496803284,
-1.077574372291565
],
[
-0.47643575072288513,
-0.28006166219711304,
0.3441179096698761
],
[
0.02752929925918579,
-0.4805469512939453,
-0.27458077669143677
],
[
0.6636305451393127,
-0.30097103118896484,
-1.063672423362732
],
[
-0.11225034296512604,
0.06611133366823196,
0.7707834243774414
],
[
-0.038031380623579025,
1.0701172351837158,
0.7191669940948486
],
[
-0.15137861669063568,
0.5491719841957092,
0.004091309849172831
],
[
-0.0452907495200634,
0.8546775579452515,
0.7617068886756897
],
[
-0.7799620032310486,
1.1460601091384888,
1.252063512802124
],
[
-0.13515019416809082,
0.07969427853822708,
-0.028219979256391525
],
[
-0.5319018959999084,
0.34578022360801697,
-0.20517387986183167
],
[
-0.7261328101158142,
0.23685818910598755,
-0.1783251017332077
],
[
0.3776286840438843,
0.08432301878929138,
0.9914599657058716
],
[
0.4449749290943146,
0.6309875249862671,
0.019635910168290138
],
[
0.5051788687705994,
0.40003401041030884,
0.7069600224494934
],
[
-1.617111325263977,
0.8382617235183716,
0.16360262036323547
],
[
1.1551707983016968,
0.35833466053009033,
0.04108072817325592
],
[
0.845073401927948,
-0.6402781009674072,
-0.20538294315338135
],
[
0.3197433352470398,
0.8501217365264893,
-0.18937310576438904
],
[
0.9302893280982971,
-1.7078831195831299,
1.1274794340133667
],
[
0.04208274930715561,
-0.15865206718444824,
-0.9534090757369995
],
[
0.23943163454532623,
-0.11829380691051483,
0.605360746383667
],
[
0.3786109387874603,
0.3424075245857239,
-0.5868757367134094
],
[
-0.010888010263442993,
-0.1899837851524353,
0.175776407122612
],
[
0.28868624567985535,
-0.2597988247871399,
-0.4710783064365387
],
[
0.05345271900296211,
-0.41550442576408386,
0.4369843006134033
],
[
0.017397120594978333,
0.07299835234880447,
-0.23766061663627625
],
[
0.21742704510688782,
0.6893733739852905,
-0.3750273287296295
]
] |
[
[
4.506227970123291,
-2.268127918243408,
-2.283389091491699
],
[
-2.268127918243408,
5.91788911819458,
2.803802013397217
],
[
-2.283389091491699,
2.803802967071533,
4.153757095336914
]
] | true
| null | null | null | null | null | 2.248002
| 0.968459
| null |
CO_6274280392351290417807387
|
6274280392351290417807387472630717486851095456619173676805573393605621090515089212688855976930641533773937835526532061073767037431927445428434048003389916
|
8609147338435915564206038933911127462923143183329023840430657395870311924710046016676388713224576011180981996738125157005729897545377510983795648073606500
|
[
[
10.845349311828613,
0,
0
],
[
0,
8.342576026916504,
0
],
[
0,
0,
8.342576026916504
]
] |
[
[
10.702046394348145,
0.07838600128889084,
0.07855799794197083
],
[
0.5252169966697693,
8.212380409240723,
4.00092077255249
],
[
10.390703201293945,
4.81936502456665,
0.16613399982452393
],
[
0.016953999176621437,
4.415018081665039,
4.522237777709961
],
[
4.442119121551514,
0.02235499955713749,
0.036322999745607376
],
[
4.2846808433532715,
0.259647011756897,
4.0943779945373535
],
[
4.382181167602539,
4.223825931549072,
0.04326999932527542
],
[
3.8623108863830566,
4.079937934875488,
4.230855941772461
],
[
10.458355903625488,
1.9030369520187378,
2.102541923522949
],
[
10.541648864746094,
1.3013709783554077,
5.961647987365723
],
[
10.767395973205566,
6.219669818878174,
2.3576819896698
],
[
0.26913198828697205,
6.234253883361816,
6.2667951583862305
],
[
4.256651878356934,
1.9397460222244263,
1.7731059789657593
],
[
4.344757080078125,
2.0476300716400146,
6.401504039764404
],
[
4.457194805145264,
5.919364929199219,
2.190757989883423
],
[
4.211361885070801,
6.576460838317871,
6.345800876617432
],
[
2.1177759170532227,
0.009530999697744846,
1.5068680047988892
],
[
2.082813024520874,
8.25855827331543,
6.586226940155029
],
[
1.5971089601516724,
4.057186126708984,
2.0521368980407715
],
[
2.46174693107605,
3.8421790599823,
6.428781986236572
],
[
6.120172023773193,
8.152312278747559,
2.087559938430786
],
[
6.287128925323486,
0.2517240047454834,
6.2527079582214355
],
[
6.332568168640137,
3.845928907394409,
2.1591498851776123
],
[
5.943395137786865,
4.711165904998779,
5.923349857330322
],
[
1.2334849834442139,
2.431267023086548,
8.339512825012207
],
[
2.049345016479492,
2.0542409420013428,
3.7356059551239014
],
[
2.1382639408111572,
5.932411193847656,
0.18798400461673737
],
[
2.4221630096435547,
6.365993976593018,
3.9992830753326416
],
[
6.4657301902771,
2.1074941158294678,
0.10029199719429016
],
[
6.261083126068115,
2.339345932006836,
4.298725128173828
],
[
6.4698591232299805,
6.109967231750488,
0.12694600224494934
],
[
6.442302227020264,
6.416886806488037,
4.095839977264404
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_0_3"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4638043712816744586125097
|
463804371281674458612509767293096067721608751173332223198440456769589619621980236727621854562161209833488183446328872513809461649499353393100413234694632
| 2025-04-16T18:42:12
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -46.780228
|
[
[
0.714883029460907,
0.7698140144348145,
1.6323046684265137
],
[
0.8168212175369263,
0.7434786558151245,
1.5412051677703857
],
[
0.09620805829763412,
0.18103407323360443,
0.9620344638824463
],
[
-0.09733305126428604,
0.249503493309021,
0.8644828796386719
],
[
0.013305510394275188,
1.4893019199371338,
2.329573631286621
],
[
0.022866930812597275,
1.3325814008712769,
2.0648276805877686
],
[
-0.7592142820358276,
0.7733547687530518,
1.4881176948547363
],
[
-0.7705046534538269,
0.7749488949775696,
1.5492157936096191
],
[
0.6767272353172302,
-0.8959834575653076,
-1.742608666419983
],
[
0.7163044214248657,
-0.7461877465248108,
-1.4705909490585327
],
[
-0.008566049858927727,
-1.3338093757629395,
-2.2671403884887695
],
[
0.04924840107560158,
-1.358014464378357,
-2.0571115016937256
],
[
0.04823125898838043,
-0.10371830314397812,
-0.8630751371383667
],
[
-0.07720763981342316,
-0.19522444903850555,
-0.8688346743583679
],
[
-0.8041489124298096,
-0.9008664488792419,
-1.5697158575057983
],
[
-0.6376214027404785,
-0.7802445888519287,
-1.5927096605300903
]
] |
[
[
13.0451021194458,
-0.23855499923229218,
-0.017981000244617462
],
[
-0.23855499923229218,
16.140594482421875,
20.029809951782227
],
[
-0.017981000244617462,
20.029809951782227,
37.40021514892578
]
] | true
| null | null | null | null | null | 2.764979
| 1.830106
| null |
CO_3687447417350583231025982
|
3687447417350583231025982298930886516263452265656752568986738871035965726066492240264965651914658793617243691400315063243725446035318047540603069529252901
|
10944901038680280433710369788570569052441388667244315490979019703326847887746130951608242266583556084750424504044236409786221162167568850121198466188238298
|
[
[
2.9381139278411865,
-5.088962078094482,
1.526689052581787
],
[
2.9381139278411865,
5.088962078094482,
-1.526689052581787
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.455862045288086,
-0.6037939786911011,
3.663585901260376
],
[
1.437911033630371,
-0.6203420162200928,
8.56933879852295
],
[
2.912477970123291,
1.83529794216156,
3.1374480724334717
],
[
2.936885118484497,
1.8358210325241089,
8.023723602294922
],
[
2.928534984588623,
-3.0455710887908936,
4.238134860992432
],
[
2.963918924331665,
-3.0454490184783936,
9.12489128112793
],
[
4.447825908660889,
-0.5822809934616089,
3.7047901153564453
],
[
4.4567179679870605,
-0.5860210061073303,
8.57116413116455
],
[
1.4448490142822266,
0.6047980189323425,
1.1918230056762695
],
[
1.4268269538879395,
0.5693560242652893,
6.059945106506348
],
[
2.919050931930542,
3.030142068862915,
0.6538789868354797
],
[
2.9253671169281006,
3.0525190830230713,
5.492290019989014
],
[
2.943263053894043,
-1.8529000282287598,
1.7402650117874146
],
[
2.97487211227417,
-1.837496042251587,
6.620576858520508
],
[
4.431413173675537,
0.6066669821739197,
1.192950963973999
],
[
4.404047966003418,
0.6392530202865601,
6.0765380859375
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_9_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4660974577763722503369664
|
4660974577763722503369664370164455873575182764179604380767819729480194713646726642923489113155604234233802304711256265263284483876407188609232592370657818
| 2025-04-16T16:46:17
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -11.035638
|
[
[
-0.03175707161426544,
0.21093632280826569,
-3.884995222091675
],
[
0.002732669934630394,
-0.0024627901148051023,
-0.3521707057952881
],
[
-0.15989862382411957,
0.3161880075931549,
-3.4643168449401855
],
[
0.12231819331645966,
0.06120423972606659,
-0.38764846324920654
],
[
-0.07746580243110657,
0.06607603281736374,
-3.300987720489502
],
[
-0.023350169882178307,
-0.1184452623128891,
-0.3790750205516815
],
[
0.19190268218517303,
0.03350824862718582,
-3.2975895404815674
],
[
-0.07846222072839737,
0.0761837512254715,
-0.399692565202713
],
[
0.016348179429769516,
-0.11573583632707596,
0.42730027437210083
],
[
-0.6735185384750366,
-0.5867909789085388,
3.6272735595703125
],
[
0.0570722296833992,
0.06828798353672028,
0.402192622423172
],
[
0.2893095016479492,
0.06641647219657898,
2.8640310764312744
],
[
-0.05516606941819191,
0.07486625015735626,
0.32546550035476685
],
[
0.5645313262939453,
-0.2591302692890167,
3.954671859741211
],
[
-0.04786258935928345,
0.06333717703819275,
0.29720473289489746
],
[
-0.0923277735710144,
0.361984521150589,
3.5350475311279297
],
[
0.27098920941352844,
-0.18296076357364655,
-4.707635402679443
],
[
0.07915396988391876,
0.03881216049194336,
5.373260974884033
],
[
0.04846537858247757,
0.05984286963939667,
-5.095454692840576
],
[
-0.31725260615348816,
0.007019190117716789,
5.262533664703369
],
[
-0.43803346157073975,
-0.22050748765468597,
-5.11299991607666
],
[
0.28166019916534424,
0.09455373138189316,
5.1444549560546875
],
[
0.11923371255397797,
0.01192477997392416,
-5.666107177734375
],
[
-0.04875139892101288,
-0.1250193864107132,
4.835221290588379
]
] |
[
[
301.8252258300781,
-0.05435900017619133,
-0.0017869999865069985
],
[
-0.05435900017619133,
302.0653381347656,
-0.059734001755714417
],
[
-0.0017869999865069985,
-0.059734001755714417,
438.3396301269531
]
] | true
| null | null | null | null | null | 5.667374
| 3.02015
| null |
CO_2105140550239042718531088
|
2105140550239042718531088871646229204229887903685721508798433355695271415641180399327493485144800192133302349343667979135097306235308904455468685145850992
|
7274360149104819493971383719085185907076775607407068513147018005569294936511614942147231186868840220689459422071539857452941305390286840640027898150749304
|
[
[
2.9777660369873047,
-5.157641887664795,
0
],
[
2.9777660369873047,
5.157641887664795,
0
],
[
0,
0,
9.92147159576416
]
] |
[
[
1.4786059856414795,
0.8593180179595947,
5.134617805480957
],
[
1.4863899946212769,
0.8866389989852905,
1.8333309888839722
],
[
2.992672920227051,
3.4650449752807617,
5.162998199462891
],
[
2.949486017227173,
3.464669942855835,
1.8196860551834106
],
[
2.9973080158233643,
-1.7418149709701538,
5.158116817474365
],
[
3.037811040878296,
-1.7320209741592407,
1.800963044166565
],
[
4.4439568519592285,
0.8466259837150574,
5.178592205047607
],
[
4.436008930206299,
0.8200259804725647,
1.8124730587005615
],
[
2.930042028427124,
-0.007799999788403511,
0.06686600297689438
],
[
2.941978931427002,
-0.01431300025433302,
6.648149013519287
],
[
4.460188865661621,
2.5764200687408447,
0.1160539984703064
],
[
1.4917279481887817,
-2.5716140270233154,
6.637238025665283
],
[
1.5355340242385864,
2.559103012084961,
0.03693599998950958
],
[
1.5082149505615234,
2.5695230960845947,
6.660612106323242
],
[
2.9863290786743164,
-5.132286071777344,
0.07403499633073807
],
[
2.9898641109466553,
-5.135666847229004,
6.663904190063477
],
[
1.5172619819641113,
-0.8736079931259155,
3.540703058242798
],
[
1.4592039585113525,
-0.8937619924545288,
8.248851776123047
],
[
2.9912149906158447,
1.7464280128479004,
3.573317050933838
],
[
3.0387790203094482,
1.696424961090088,
8.232325553894043
],
[
2.9386448860168457,
-3.4466118812561035,
3.561271905899048
],
[
2.9553160667419434,
-3.405992031097412,
8.249781608581543
],
[
4.464126110076904,
-0.8551679849624634,
3.59355092048645
],
[
4.457962989807129,
-0.8372060060501099,
8.245168685913086
]
] |
[
true,
true,
true
] |
Au24
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 24
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_5_sc_elastic_B222_dist03_5_14"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/5202/MD_1086845055867124744315202.json
| null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4654574083628145387059214
|
465457408362814538705921445737006892811003929635637534318773122398257827782344785167250744433006102875875197263156904039654956636793971656287342586515122
| 2025-04-16T17:09:42
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -19.715921
|
[
[
-0.04009373113512993,
0.9815881848335266,
0.12533031404018402
],
[
1.1801122426986694,
-2.8896682262420654,
0.9925509095191956
],
[
-0.41651099920272827,
-1.773153305053711,
-0.8556022644042969
],
[
0.7895155549049377,
0.46827149391174316,
1.6600428819656372
],
[
-2.7702717781066895,
-0.3151387572288513,
0.6183291673660278
],
[
-1.801185131072998,
0.5001678466796875,
2.2672131061553955
],
[
-0.8735303282737732,
-0.9982863068580627,
-0.9271806478500366
],
[
1.764251947402954,
-1.29278564453125,
1.2877346277236938
],
[
0.9458271265029907,
0.7722960114479065,
-0.3032338321208954
],
[
-0.2911595404148102,
-0.2756768465042114,
-0.8328500986099243
],
[
1.5699466466903687,
-0.5274356007575989,
0.8139443397521973
],
[
0.5070891380310059,
2.286849021911621,
-0.46869924664497375
],
[
1.233533263206482,
1.7575215101242065,
-2.7942583560943604
],
[
0.6528125405311584,
0.09527751058340073,
0.7340712547302246
],
[
0.8078821301460266,
1.1211557388305664,
0.13143421709537506
],
[
-3.2582058906555176,
0.08887804299592972,
-2.4489195346832275
]
] |
[
[
167.0500946044922,
-0.6369619965553284,
-0.4086660146713257
],
[
-0.6369619965553284,
208.15821838378906,
-33.53337478637695
],
[
-0.4086660146713257,
-33.53337478637695,
200.50814819335938
]
] | true
| null | null | null | null | null | 4.076888
| 2.157415
| null |
CO_6634143154056309156085328
|
6634143154056309156085328840526982452118299014108313835842774910734909345787169226306306292239475318796035104305516903003624937003932699197969386563954228
|
8015594377425398648706867105162328563535698996042028745051448888622758468298865084025286911563358336236362189072209956420952127924851449963542719040467487
|
[
[
4.63265323638916,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
6.618075847625732
]
] |
[
[
4.522409915924072,
5.7212138175964355,
1.8217179775238037
],
[
4.578219890594482,
0.004370000213384628,
4.238691806793213
],
[
4.350015163421631,
3.393505096435547,
0.9010909795761108
],
[
4.5417561531066895,
2.4116199016571045,
5.033443927764893
],
[
2.3134729862213135,
0.9109249711036682,
4.781567096710205
],
[
2.3007419109344482,
6.539571762084961,
2.4157369136810303
],
[
2.3249568939208984,
3.2405810356140137,
5.774787902832031
],
[
1.9871530532836914,
4.283251762390137,
1.4298679828643799
],
[
2.5626959800720215,
1.5916340351104736,
0.8153669834136963
],
[
2.697093963623047,
2.6086339950561523,
3.117914915084839
],
[
2.9606781005859375,
5.882801055908203,
6.419454097747803
],
[
2.751781940460205,
4.85302209854126,
4.093571186065674
],
[
0.3111160099506378,
1.602632999420166,
2.5706589221954346
],
[
0.34631600975990295,
0.8187549710273743,
0.1193460002541542
],
[
0.43650099635124207,
4.03944206237793,
3.4505128860473633
],
[
0.7235509753227234,
5.042655944824219,
5.960881233215332
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_1364_3",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_1364_14",
"Au_iter_all_Au_iter1_iter1a_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_1_1364_18"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/0068/MD_1264354947487208849710068.json
| null |
{"temperature": 1364, "hash": "12643549474872088497100687098404468152423376540179013958153119486947389457002573130933758159554339339877527278112410788782669771748101262606045573171084672", "id": "MD_1264354947487208849710068"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4663858093386463848717999
|
4663858093386463848717999522900610701983086371851955594756680905749421137315931262200432210727082163352431810919229922870134355590222750875685043834451910
| 2025-04-16T21:22:14
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -97.957733
|
[
[
0.19363617897033691,
0.027085520327091217,
-1.0734593868255615
],
[
0.0006421399884857237,
-0.030821969732642174,
1.0508925914764404
],
[
0.07998287677764893,
-0.04640784114599228,
-0.9171191453933716
],
[
0.05064443126320839,
0.06750254333019257,
0.7879785895347595
],
[
0.11576750129461288,
-0.031976740807294846,
-0.9920681118965149
],
[
0.17416083812713623,
0.035371698439121246,
0.8975360989570618
],
[
0.19192786514759064,
0.015288050286471844,
-1.0573652982711792
],
[
-0.014350470155477524,
-0.14403989911079407,
1.001115083694458
],
[
0.021524369716644287,
0.08463893085718155,
-1.0310516357421875
],
[
-0.187912255525589,
0.017339950427412987,
1.1001224517822266
],
[
-0.06524968892335892,
-0.14056609570980072,
-0.8813438415527344
],
[
-0.10096421837806702,
0.030818600207567215,
0.974128007888794
],
[
0.03500150144100189,
0.0037716799415647984,
-0.864359974861145
],
[
-0.07802551239728928,
0.03500568866729736,
0.941480815410614
],
[
0.05541384965181351,
0.09864626079797745,
-1.1080737113952637
],
[
-0.16713863611221313,
-0.036554109305143356,
1.0853744745254517
],
[
-0.022732099518179893,
-0.08044850826263428,
-1.0319942235946655
],
[
-0.18353666365146637,
-0.05977119877934456,
1.0989656448364258
],
[
-0.09876946359872818,
-0.07113347202539444,
-0.8567582368850708
],
[
-0.10018686205148697,
0.04023994132876396,
1.0101115703582764
],
[
-0.1678529530763626,
0.001042500021867454,
-0.8947392106056213
],
[
-0.11869598925113678,
0.026156209409236908,
1.0231561660766602
],
[
0.05251329019665718,
0.05560415983200073,
-1.0447094440460205
],
[
-0.11724107712507248,
-0.058424029499292374,
1.0166032314300537
],
[
0.11922363191843033,
-0.08464685082435608,
-1.0175336599349976
],
[
0.10347069799900055,
0.13802284002304077,
0.8786526322364807
],
[
0.1338990330696106,
0.07224112749099731,
-0.9992257356643677
],
[
-0.09233807772397995,
0.0701846033334732,
1.0139048099517822
],
[
0.10625171661376953,
0.024999739602208138,
-0.949185311794281
],
[
-0.09811422228813171,
-0.09650242328643799,
0.9949817657470703
],
[
0.06061038002371788,
0.0009275500196963549,
-0.9975178837776184
],
[
0.1185271218419075,
0.03635511174798012,
0.841923177242279
]
] |
[
[
30.66204261779785,
0.005942999850958586,
-8.87014102935791
],
[
0.005942999850958586,
26.74292755126953,
0.2056809961795807
],
[
-8.87014102935791,
0.2056809961795807,
39.45539474487305
]
] | true
| null | null | null | null | null | 1.11619
| 0.99114
| null |
CO_7514069516976139998776127
|
7514069516976139998776127751014099823417406515423822897090521866367483884147087700767970226310634091246868868826722974534362374966963875961428401901201475
|
1034508043964744663487567555360582473091564249938283131572294305289648549485529546558750766873061982623820755903586971826730792253326443171548141866112933
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
-2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
8.213397026062012,
8.340763092041016,
0.32131001353263855
],
[
0.0313120000064373,
8.336753845214844,
4.007274150848389
],
[
8.21458911895752,
4.183919906616211,
0.3107309937477112
],
[
0.0273669995367527,
4.166903018951416,
4.041019916534424
],
[
4.053390026092529,
8.34154987335205,
0.31606000661849976
],
[
4.186830043792725,
0.004832000005990267,
4.008357048034668
],
[
4.040996074676514,
4.174972057342529,
0.3265239894390106
],
[
4.194240093231201,
4.175743103027344,
4.01947021484375
],
[
-0.03169099986553192,
2.0865259170532227,
2.244443893432617
],
[
0.12946200370788574,
2.0650439262390137,
5.929728031158447
],
[
-0.019860999658703804,
6.26186990737915,
2.24059796333313
],
[
0.13185599446296692,
6.257300853729248,
5.9438629150390625
],
[
4.137822151184082,
2.0877790451049805,
2.2266170978546143
],
[
4.292821884155273,
2.0784640312194824,
5.942380905151367
],
[
4.146434783935547,
6.250765800476074,
2.249656915664673
],
[
4.293712139129639,
6.27234411239624,
5.931368827819824
],
[
2.0617170333862305,
0.007269999943673611,
2.2301061153411865
],
[
2.217658042907715,
0.002128999913111329,
5.927833080291748
],
[
2.0546610355377197,
4.172810077667236,
2.238607883453369
],
[
2.209831953048706,
4.1526360511779785,
5.943833827972412
],
[
6.240694046020508,
0.001567999948747456,
2.240299940109253
],
[
6.3813910484313965,
8.342476844787598,
5.930434226989746
],
[
6.230896949768066,
4.166727066040039,
2.251533031463623
],
[
6.372437000274658,
4.1834211349487305,
5.940678119659424
],
[
1.9485269784927368,
2.1106200218200684,
0.3123840093612671
],
[
2.106618881225586,
2.074083089828491,
4.016655921936035
],
[
1.9641250371932983,
6.24732780456543,
0.31832700967788696
],
[
2.119286060333252,
6.245792865753174,
4.015512943267822
],
[
6.135819911956787,
2.0867459774017334,
0.31342199444770813
],
[
6.285080909729004,
2.0952460765838623,
4.019856929779053
],
[
6.144029140472412,
6.250380039215088,
0.3254129886627197
],
[
6.280613899230957,
6.256450176239014,
4.026611804962158
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_11_11"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4666156703397236680309892
|
4666156703397236680309892965947596477368256646951870503546820787257447096754315486650687930356773910493699515577721739811047763183055025555603183906868638
| 2025-04-16T17:09:42
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -98.092262
|
[
[
0.19320766627788544,
0.02128143049776554,
-1.1161385774612427
],
[
0.03251684829592705,
-0.03560755029320717,
0.8315380215644836
],
[
0.08635543286800385,
-0.05005722865462303,
-0.9593778848648071
],
[
0.09121596813201904,
0.05380260944366455,
0.5960562229156494
],
[
0.12252114713191986,
-0.032640449702739716,
-1.045598030090332
],
[
0.1916295737028122,
0.029569750651717186,
0.6895338296890259
],
[
0.19147618114948273,
0.010741829872131348,
-1.10374116897583
],
[
0.04034978151321411,
-0.13344313204288483,
0.786730945110321
],
[
-0.017644140869379044,
0.08907859772443771,
-0.8183652758598328
],
[
-0.18476033210754395,
0.027359789237380028,
1.140201449394226
],
[
-0.09460151195526123,
-0.12559787929058075,
-0.6827502250671387
],
[
-0.10638274252414703,
0.027382399886846542,
1.0154706239700317
],
[
-0.01740350015461445,
0.009426490403711796,
-0.6597723364830017
],
[
-0.08657058328390121,
0.03545194864273071,
0.9844833612442017
],
[
0.002213150030001998,
0.09946577996015549,
-0.8844915628433228
],
[
-0.1653861403465271,
-0.04336300119757652,
1.1238718032836914
],
[
-0.06240138038992882,
-0.06074383854866028,
-0.8063784241676331
],
[
-0.184797465801239,
-0.04696778953075409,
1.1391276121139526
],
[
-0.13255678117275238,
-0.053873658180236816,
-0.6541630625724792
],
[
-0.11537476629018784,
0.043867021799087524,
1.0542840957641602
],
[
-0.18556004762649536,
0.007164939772337675,
-0.6930256485939026
],
[
-0.11668390780687332,
0.022110890597105026,
1.0649619102478027
],
[
0.00665667001157999,
0.05801998823881149,
-0.8256358504295349
],
[
-0.12073115259408951,
-0.05796876922249794,
1.0585061311721802
],
[
0.12829230725765228,
-0.08481212705373764,
-1.0626015663146973
],
[
0.13782991468906403,
0.11410246789455414,
0.6783739924430847
],
[
0.13474759459495544,
0.06501685082912445,
-1.0422017574310303
],
[
-0.047851208597421646,
0.050038959830999374,
0.8021829724311829
],
[
0.11116849631071091,
0.023370569571852684,
-0.9985490441322327
],
[
-0.04984762892127037,
-0.08945512771606445,
0.7869967818260193
],
[
0.0681241825222969,
0.00025792999076656997,
-1.0464459657669067
],
[
0.1503656655550003,
0.027002759277820587,
0.647264301776886
]
] |
[
[
29.989898681640625,
0.006395999807864428,
-8.64384937286377
],
[
0.006395999807864428,
26.232236862182617,
0.1973170042037964
],
[
-8.64384937286377,
0.1973170042037964,
39.294734954833984
]
] | true
| null | null | null | null | null | 1.155398
| 0.910242
| null |
CO_6491652369106303905483705
|
6491652369106303905483705753325888171063380402651522358070464511927851096321804095082545264421707671628843844901996430887826678853043733828045950161111707
|
7569428438023818093294704120899647832963595857247792922211819604089261970598600429233597089430676090418836527921576503016363854559569613095509510223444099
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
-2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
8.21796703338623,
8.341633796691895,
0.32190001010894775
],
[
0.02966099977493286,
8.336892127990723,
4.017630100250244
],
[
8.218642234802246,
4.184916019439697,
0.31115999817848206
],
[
0.02413400076329708,
4.167880058288574,
4.050504207611084
],
[
4.05770206451416,
8.341399192810059,
0.31748899817466736
],
[
4.185206890106201,
0.005363000091165304,
4.018824100494385
],
[
4.045896053314209,
4.175376892089844,
0.3274019956588745
],
[
4.190247058868408,
4.175353050231934,
4.029661178588867
],
[
-0.029565999284386635,
2.0855441093444824,
2.2343740463256836
],
[
0.1243010014295578,
2.0634450912475586,
5.929111957550049
],
[
-0.017583999782800674,
6.261602878570557,
2.2308809757232666
],
[
0.12785300612449646,
6.25783109664917,
5.943368911743164
],
[
4.141785144805908,
2.086667060852051,
2.2163350582122803
],
[
4.28902006149292,
2.078329086303711,
5.942177772521973
],
[
4.150053977966309,
6.249961853027344,
2.2393200397491455
],
[
4.288797855377197,
6.273670196533203,
5.93156099319458
],
[
2.0646750926971436,
0.006213999819010496,
2.2186288833618164
],
[
2.2130510807037354,
0.0004910000134259462,
5.927812099456787
],
[
2.056865930557251,
4.17202615737915,
2.2285149097442627
],
[
2.2069039344787598,
4.15186882019043,
5.943482875823975
],
[
6.242115020751953,
0.0008200000156648457,
2.230329990386963
],
[
6.376161098480225,
0.0006900000153109431,
5.929896831512451
],
[
6.233485221862793,
4.165678024291992,
2.2409911155700684
],
[
6.367644786834717,
4.184021949768066,
5.939826011657715
],
[
1.9518569707870483,
2.1109890937805176,
0.3131070137023926
],
[
2.1041901111602783,
2.075340986251831,
4.025618076324463
],
[
1.9690070152282715,
6.248050212860107,
0.3189829885959625
],
[
2.116939067840576,
6.247016906738281,
4.025169849395752
],
[
6.1405348777771,
2.0867888927459717,
0.31434500217437744
],
[
6.282270908355713,
2.0953309535980225,
4.029850959777832
],
[
6.14823579788208,
6.250493049621582,
0.32656800746917725
],
[
6.278008937835693,
6.25695276260376,
4.03608512878418
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_0_mp-81_elastic_B222_dist03_11_19"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_4659013556439840649887125
|
465901355643984064988712549901033386864552821065467719550032082727379771147850602571695561547108532370749551337680759165042503364069035559515487032009274
| 2025-04-16T18:47:00
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -90.730888
|
[
[
-0.07680059969425201,
-0.08707863837480545,
-2.0332870483398438
],
[
0.04565070942044258,
0.09048177301883698,
3.5144362449645996
],
[
-0.22822123765945435,
-0.5362816452980042,
-1.767824649810791
],
[
-0.3110433518886566,
0.3263537883758545,
0.9098953008651733
],
[
-0.3850311040878296,
-0.07334449142217636,
-1.628149151802063
],
[
1.2692475318908691,
0.17039184272289276,
2.5531089305877686
],
[
-0.10639958828687668,
0.05995817855000496,
-1.8255198001861572
],
[
0.3692757189273834,
-1.4308085441589355,
2.6624109745025635
],
[
-0.11465662717819214,
1.2893216609954834,
-3.2827303409576416
],
[
0.4030705988407135,
0.3070423901081085,
2.0380120277404785
],
[
-0.19181574881076813,
-1.6962056159973145,
-2.5423076152801514
],
[
0.39276620745658875,
0.15056759119033813,
1.775657296180725
],
[
0.6199213862419128,
0.278571754693985,
-0.9688271880149841
],
[
0.4729643166065216,
0.260444313287735,
1.8635790348052979
],
[
0.1641087532043457,
0.9168356657028198,
-3.2710814476013184
],
[
0.5207169651985168,
-0.4138911962509155,
1.9875462055206299
],
[
-0.8867726922035217,
-0.7532671093940735,
-3.0799083709716797
],
[
0.31773507595062256,
-0.04596931114792824,
2.0312538146972656
],
[
-0.6457878351211548,
-0.6334867477416992,
-2.1291801929473877
],
[
0.4459584951400757,
0.3735288977622986,
2.043844223022461
],
[
-0.7886874675750732,
0.4708949625492096,
-2.029999256134033
],
[
0.4256007969379425,
0.09914395958185196,
1.6879490613937378
],
[
0.5812387466430664,
0.9891974925994873,
-2.6245758533477783
],
[
0.3390183448791504,
-0.44906702637672424,
2.1136667728424072
],
[
-0.5169711709022522,
-0.36554357409477234,
-2.229977607727051
],
[
0.7601360082626343,
0.5906310081481934,
2.280104398727417
],
[
-0.5391311645507812,
0.4797610938549042,
-1.982857584953308
],
[
-0.695421040058136,
0.7772310972213745,
2.7829606533050537
],
[
-0.30015671253204346,
0.09520064294338226,
-1.58412766456604
],
[
-1.30721116065979,
-1.1479556560516357,
2.5756778717041016
],
[
-0.5344303846359253,
-0.05248875916004181,
-1.7828871011734009
],
[
0.5009596943855286,
-0.04030684009194374,
1.942931890487671
]
] |
[
[
72.3940200805664,
-1.5071109533309937,
13.960982322692871
],
[
-1.5071109533309937,
68.5224838256836,
0.767628014087677
],
[
13.960982322692871,
0.767628014087677,
69.99717712402344
]
] | true
| null | null | null | null | null | 3.528713
| 2.320293
| null |
CO_7605669771120870092696846
|
7605669771120870092696846867865667414193690253539816016043425047428923892547095651832227807887978749110383697116435681251327065871468504491202208170069318
|
6147603791519003723387050709812550476637490252922740643723814305780807315390289168819786861903351159540763194534373625918895097577972590756152145582453508
|
[
[
8.342576026916504,
0,
0
],
[
0,
8.342576026916504,
0
],
[
2.5027730464935303,
0,
8.342576026916504
]
] |
[
[
8.459025382995605,
0.04084400087594986,
0.5299389958381653
],
[
8.384024620056152,
8.324868202209473,
3.8432199954986572
],
[
8.40234661102295,
4.29785680770874,
0.5417190194129944
],
[
8.313069343566895,
4.148458957672119,
4.094855785369873
],
[
4.405674934387207,
8.274166107177734,
0.3987100124359131
],
[
4.09797477722168,
0.017162999138236046,
3.854698896408081
],
[
4.325064182281494,
4.165582180023193,
0.43293800950050354
],
[
4.073133945465088,
4.203186988830566,
3.9442849159240723
],
[
8.317914962768555,
2.0738089084625244,
2.3989410400390625
],
[
8.178702354431152,
1.9073070287704468,
5.784861087799072
],
[
8.394980430603027,
6.314663887023926,
2.381834030151367
],
[
8.245923042297363,
6.281308174133301,
5.795708179473877
],
[
4.187617778778076,
2.072998046875,
2.180788040161133
],
[
4.02099609375,
2.024837017059326,
5.719927787780762
],
[
4.267251014709473,
6.1856689453125,
2.367295980453491
],
[
3.9852490425109863,
6.393278121948242,
5.794413089752197
],
[
2.210805892944336,
0.03405800089240074,
2.229975938796997
],
[
1.942662000656128,
8.31002140045166,
5.741468906402588
],
[
2.079087972640991,
4.181190013885498,
2.346705913543701
],
[
1.974066972732544,
4.004587173461914,
5.796256065368652
],
[
6.313419818878174,
8.335500717163086,
2.3333868980407715
],
[
6.062892913818359,
0.019811000674962997,
5.771113872528076
],
[
6.240149974822998,
4.134933948516846,
2.4001989364624023
],
[
6.0316572189331055,
4.303682804107666,
5.7735419273376465
],
[
2.112088918685913,
2.233971118927002,
0.5162889957427979
],
[
2.0302839279174805,
2.022361993789673,
3.8856019973754883
],
[
2.3124210834503174,
6.167908191680908,
0.5172510147094727
],
[
2.132580041885376,
6.213332176208496,
3.885540008544922
],
[
6.429161071777344,
2.0954959392547607,
0.4158259928226471
],
[
6.244242191314697,
2.153151035308838,
3.9476959705352783
],
[
6.443076133728027,
6.2511420249938965,
0.4994019865989685
],
[
6.2339768409729,
6.294074058532715,
3.986521005630493
]
] |
[
true,
true,
true
] |
Au32
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 32
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_elastic_B222_dist03_10_1"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1061592925407398685889999
|
10615929254073986858899990802305009938654039368121280372349384861250665222701562636523208368386754254759348077370946877209184607128081528116117069897015194
| 2025-04-16T17:31:44
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -47.856514
|
[
[
-1.020362138748169,
-0.5236101746559143,
1.1187602281570435
],
[
0.21220730245113373,
0.182503342628479,
-0.42947864532470703
],
[
0.7313473224639893,
-1.6956607103347778,
-1.3388088941574097
],
[
-0.3179299831390381,
-0.7737188935279846,
0.6815658211708069
],
[
0.056004319339990616,
0.9319509863853455,
-0.2546728551387787
],
[
-0.9615864753723145,
0.19839443266391754,
0.6958959698677063
],
[
0.09294702857732773,
-0.37108415365219116,
-0.02714727073907852
],
[
0.21404986083507538,
-0.7848910093307495,
-1.848509669303894
],
[
0.1140478178858757,
1.2967193126678467,
1.0298309326171875
],
[
0.38262084126472473,
-0.07202336937189102,
-0.7490558624267578
],
[
0.4169996380805969,
0.5153173804283142,
-0.8335502743721008
],
[
3.5025877952575684,
2.6354618072509766,
1.9115285873413086
],
[
-0.44998985528945923,
0.010440990328788757,
1.234740972518921
],
[
-4.972756862640381,
-0.136862114071846,
0.3095403015613556
],
[
0.08264967799186707,
0.5998744964599609,
0.29269081354141235
],
[
1.9172999858856201,
-2.012676239013672,
-1.79300057888031
]
] |
[
[
19.219627380371094,
3.1317949295043945,
1.478767991065979
],
[
3.1317949295043945,
9.787055969238281,
4.233576774597168
],
[
1.478767991065979,
4.233576774597168,
17.03074073791504
]
] | true
| null | null | null | null | null | 4.984261
| 1.792436
| null |
CO_5175695312500911796609533
|
5175695312500911796609533262851978290139661256204869564718486223417425661104681836100440405945451080081379415405015524824138730525401405848441051254119796
|
11948247200693260959725148482983148372356809659805328993176306197143916145111696763295092061503601834553108868399538497867153147122403469791673408754252394
|
[
[
2.9381139278411865,
-5.088962078094482,
0
],
[
2.9381139278411865,
5.088962078094482,
0
],
[
-2.927299976348877,
0,
9.757667541503906
]
] |
[
[
1.7097489833831787,
-0.6643610000610352,
3.3207271099090576
],
[
1.5680429935455322,
-0.9830759763717651,
8.542781829833984
],
[
2.5789289474487305,
2.1361451148986816,
3.947741985321045
],
[
-0.03602699935436249,
-3.1605710983276367,
8.619905471801758
],
[
-0.09385699778795242,
1.6736819744110107,
3.572098970413208
],
[
0.2641740143299103,
1.6053199768066406,
8.347454071044922
],
[
4.312005996704102,
-0.43321698904037476,
3.72696590423584
],
[
-1.5750809907913208,
-0.7738459706306458,
8.703269004821777
],
[
1.396651029586792,
0.6413760185241699,
1.0339319705963135
],
[
1.4682689905166626,
0.49788498878479004,
6.144862174987793
],
[
2.913616895675659,
2.978426933288574,
1.4484909772872925
],
[
-0.13418500125408173,
-1.6653289794921875,
6.095517158508301
],
[
3.0516159534454346,
-1.8069390058517456,
1.1001399755477905
],
[
0.44952601194381714,
3.2043910026550293,
5.8553290367126465
],
[
4.440636157989502,
0.5793200135231018,
1.1038099527359009
],
[
1.1908470392227173,
-3.829206943511963,
6.498321056365967
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_1_mp-1008634_elastic_B222_dist03_11_2"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1061648600117975963247176
|
10616486001179759632471766287540733361162590725337195433062585908209246835958816639324852058002312438338317238802267234673239905364897411628629421591277333
| 2025-04-16T20:40:51
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -45.176121
|
[
[
0.10540354996919632,
-0.047792691737413406,
-0.00792452972382307
],
[
-0.2454952895641327,
0.08372244238853455,
0.1375516802072525
],
[
-0.1438366323709488,
-0.2860289514064789,
0.15110062062740326
],
[
0.008398789912462234,
-0.04790933057665825,
-0.04372122138738632
],
[
0.08635158091783524,
-0.03850796818733215,
-0.012986980378627777
],
[
0.05768854171037674,
-0.5133446455001831,
-0.06884439289569855
],
[
-0.033461108803749084,
0.02252425067126751,
0.016394080594182014
],
[
0.2836337387561798,
0.4132959544658661,
-0.11105508357286453
],
[
-0.008119559846818447,
0.017257630825042725,
-0.09911076724529266
],
[
0.015657249838113785,
0.32245105504989624,
-0.10147105902433395
],
[
0.026491010561585426,
0.1878535896539688,
-0.01909480057656765
],
[
-0.09727316349744797,
0.3663347363471985,
0.1619875282049179
],
[
-0.12379247695207596,
0.06041352078318596,
0.0823146402835846
],
[
0.01805892027914524,
0.07092787325382233,
-0.158998042345047
],
[
0.020346470177173615,
0.012359900400042534,
0.09775642305612564
],
[
0.029850929975509644,
-0.6237539649009705,
-0.023652279749512672
]
] |
[
[
-27.14289665222168,
0.5004240274429321,
-0.43132901191711426
],
[
0.5004240274429321,
-26.467273712158203,
-0.49224698543548584
],
[
-0.43132901191711426,
-0.49224698543548584,
-26.5200138092041
]
] | true
| null | null | null | null | null | 0.624916
| 0.256612
| null |
CO_1132511889345425829257800
|
11325118893454258292578001036001987183492944032980908903087757887754252659132348459830361927025998214442625424035914276754997949747962203516704818595687188
|
131769634067036771900844299448602433626071460229439095349176683766189171189583455394966807602024904036163496246316423804394419974802975724382620524712133
|
[
[
3.8195478916168213,
-5.088962078094482,
0
],
[
3.8195478916168213,
5.088962078094482,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.4386039972305298,
-0.7620689868927002,
3.525969982147217
],
[
1.4939080476760864,
-0.9324460029602051,
8.533075332641602
],
[
2.717042922973633,
2.0201849937438965,
3.7700259685516357
],
[
2.890789031982422,
1.9414499998092651,
8.620657920837402
],
[
3.003598928451538,
-3.4300589561462402,
3.5812110900878906
],
[
3.090114116668701,
-3.3416268825531006,
8.424004554748535
],
[
4.5121588706970215,
-0.7744619846343994,
3.677072048187256
],
[
4.366086959838867,
-0.8865829706192017,
8.590145111083984
],
[
1.26311194896698,
0.8240960240364075,
1.1729099750518799
],
[
1.2437249422073364,
0.48878198862075806,
6.115187168121338
],
[
2.8817920684814453,
3.2841830253601074,
1.3159229755401611
],
[
3.124785900115967,
3.5299179553985596,
6.078955173492432
],
[
3.006696939468384,
-1.9468560218811035,
1.1852320432662964
],
[
3.062268018722534,
-1.877964973449707,
6.003190994262695
],
[
4.5986328125,
0.7674149870872498,
1.1955599784851074
],
[
4.3165059089660645,
1.0960370302200317,
6.272225856781006
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_0_15"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1061626316847762073581841
|
1061626316847762073581841282401343386519965729663042634490600748096822068141797906445166610984474035832945273843779530156969764949554160811864396162687105
| 2025-04-16T18:18:40
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -21.251505
|
[
[
0.2860729694366455,
0.14343637228012085,
0.3189154267311096
],
[
-0.9497206211090088,
1.085540771484375,
-0.7279241681098938
],
[
1.7246850728988647,
-0.07894916087388992,
-0.7398655414581299
],
[
0.7315930724143982,
-0.9075780510902405,
-0.29840153455734253
],
[
-0.008090689778327942,
0.34291473031044006,
0.5526042580604553
],
[
0.11517032235860825,
-0.9516907334327698,
-0.9455646276473999
],
[
-0.7507225275039673,
-0.7927181720733643,
0.970185399055481
],
[
0.6568328738212585,
1.066157579421997,
-0.4403223693370819
],
[
-0.3009156882762909,
0.6508257985115051,
-1.2724252939224243
],
[
1.4810068607330322,
1.430558443069458,
1.5473750829696655
],
[
-0.5087527632713318,
0.24564851820468903,
-0.26279324293136597
],
[
-0.8937075138092041,
-1.1300948858261108,
0.7972561120986938
],
[
-1.3380893468856812,
-0.22700534760951996,
1.9994598627090454
],
[
-0.46664443612098694,
0.1114196926355362,
-0.8381207585334778
],
[
-0.5575546026229858,
0.15678268671035767,
-0.5370884537696838
],
[
0.7786896228790283,
-1.1453566551208496,
-0.12322267144918442
]
] |
[
[
187.4283447265625,
-6.89992618560791,
-2.9689218997955322
],
[
-6.89992618560791,
182.61569213867188,
-0.4373440146446228
],
[
-2.9689218997955322,
-0.4373440146446228,
190.29713439941406
]
] | true
| null | null | null | null | null | 2.575703
| 1.362661
| null |
CO_8235532178601586943911376
|
8235532178601586943911376045020673875650942040917126200813846969367976883853094842585458256711244499479498111999616601677001416167539995088762241755015800
|
8553652159822599587067407059707075506193436522980569161251918746243247576272950436313583126372730856654980012388400616356663385359090237354026163477753802
|
[
[
6.618075847625732,
0,
0
],
[
0,
6.618075847625732,
0
],
[
0,
0,
4.63265323638916
]
] |
[
[
5.754940986633301,
0.1808139979839325,
0.5647370219230652
],
[
6.475284099578857,
0.7571349740028381,
2.8791489601135254
],
[
0.13350799679756165,
2.498426914215088,
0.5763199925422668
],
[
0.776902973651886,
3.1256608963012695,
2.9148080348968506
],
[
3.4711759090423584,
5.8037848472595215,
0.6001989841461182
],
[
4.130875110626221,
6.437982082366943,
2.9512879848480225
],
[
2.4644970893859863,
3.4978079795837402,
0.5638989806175232
],
[
3.1236140727996826,
4.033045768737793,
2.8986690044403076
],
[
2.5114150047302246,
1.4754630327224731,
2.0961179733276367
],
[
1.7871320247650146,
0.8173159956932068,
4.3770952224731445
],
[
1.5420290231704712,
5.7543511390686035,
2.068497896194458
],
[
0.8483060002326965,
5.17796516418457,
4.3544769287109375
],
[
4.845085144042969,
2.484976053237915,
2.0174050331115723
],
[
4.135231971740723,
1.8647409677505493,
4.370903015136719
],
[
5.830118179321289,
4.81561279296875,
2.0828490257263184
],
[
5.114502906799316,
4.21952486038208,
4.392043113708496
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter2_4_Vm5tz1VwY8ikjDNa-7trkwSlVnb6_elastic_B222_dist03_5_341_6"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/7394/MD_4239872089680469515317394.json
| null |
{"temperature": 341, "hash": "4239872089680469515317394083168472923064281028069384713387284089847697209551769898448782931946235807073613002187305245410958432283286745374659106491249032", "id": "MD_4239872089680469515317394"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1061119350017768193929294
|
10611193500177681939292948861499235912721718309659913772745415124964829634123051421063262879740736002632132674991991753208110034830169680123327257184298231
| 2025-04-16T16:33:06
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -96.192101
|
[
[
0.9876062870025635,
-0.9849194884300232,
-0.18652506172657013
],
[
-0.03911840170621872,
0.19073711335659027,
-0.07156147062778473
],
[
-0.8777156472206116,
0.46897390484809875,
0.5397233366966248
],
[
0.34072351455688477,
-0.30086731910705566,
-0.35896167159080505
],
[
0.07395181804895401,
-0.4496172070503235,
0.19771605730056763
],
[
-0.1686650514602661,
-0.15144957602024078,
0.23564423620700836
],
[
0.6386181712150574,
0.34486842155456543,
-1.3497560024261475
],
[
-1.7762643098831177,
0.3208996653556824,
0.4748252332210541
],
[
0.8202813863754272,
1.7183449268341064,
-0.8116427659988403
],
[
-0.2305210679769516,
0.7197796106338501,
1.1151127815246582
],
[
0.22313076257705688,
-1.8672008514404297,
-4.008290767669678
],
[
-0.46977660059928894,
-2.1805498600006104,
0.09254483878612518
],
[
0.16159799695014954,
0.2115403264760971,
-0.4438292980194092
],
[
-0.0842505395412445,
0.3385826349258423,
-0.15591709315776825
],
[
0.1974436342716217,
-0.13731007277965546,
-2.542372465133667
],
[
0.17543727159500122,
-0.22125144302845,
-0.05744414031505585
],
[
0.27698954939842224,
-5.83018159866333,
-2.5389883518218994
],
[
-0.24865497648715973,
-0.7004362940788269,
-0.7104457020759583
],
[
0.34101736545562744,
-0.9374109506607056,
1.0340274572372437
],
[
-0.6814618706703186,
-0.09722179174423218,
1.6372125148773193
],
[
-0.20651428401470184,
-3.0901410579681396,
-1.0392394065856934
],
[
0.6384155750274658,
-0.3499268889427185,
1.1299077272415161
],
[
0.2984538972377777,
0.005087140016257763,
0.1391364336013794
],
[
-1.4165916442871094,
-0.8409161567687988,
-2.058612585067749
],
[
-0.3444732129573822,
5.9847612380981445,
0.36180379986763
],
[
0.014049000106751919,
0.6675093173980713,
-0.09848030656576157
],
[
1.1876496076583862,
1.7762105464935303,
7.17835807800293
],
[
0.25775015354156494,
0.26070722937583923,
0.11225128918886185
],
[
0.7218279838562012,
2.769644021987915,
-0.11740651726722717
],
[
-0.1425175666809082,
0.8133994936943054,
-0.43133488297462463
],
[
-0.8758302927017212,
0.9771668314933777,
4.120948791503906
],
[
-1.7177238464355469,
-0.37998414039611816,
-1.3068431615829468
],
[
1.9252687692642212,
0.9511288404464722,
-0.08187531679868698
]
] |
[
[
70.69498443603516,
0.8123070001602173,
3.3832170963287354
],
[
0.8123070001602173,
69.270263671875,
5.9753098487854
],
[
3.3832170963287354,
5.9753098487854,
74.79119873046875
]
] | true
| null | null | null | null | null | 7.48961
| 2.017121
| null |
CO_1589615030846133467740558
|
1589615030846133467740558353938088628991752201072371389186424477212379886764257610260239781642369274561383879527791666153805434118582228556443086321739613
|
13313693462692592822728924075260153024612431266158538217268542946532723848561217653326045733895789637883858106127735669736997619894415199868982552242100197
|
[
[
8.279999732971191,
0,
0
],
[
0,
8.279999732971191,
0
],
[
0,
0,
8.279999732971191
]
] |
[
[
2.268852949142456,
2.6856720447540283,
8.251415252685547
],
[
0.07690499722957611,
1.8550599813461304,
1.8763819932937622
],
[
2.2308390140533447,
0.012361999601125717,
2.5188710689544678
],
[
4.250979900360107,
0.13218000531196594,
0.12414400279521942
],
[
5.953824996948242,
2.492177963256836,
8.098402976989746
],
[
4.178276062011719,
2.130479097366333,
2.0287880897521973
],
[
6.1236371994018555,
0.006281999871134758,
2.62270188331604
],
[
0.010734000243246555,
3.8986589908599854,
8.193513870239258
],
[
1.8743599653244019,
5.6433491706848145,
0.11418499797582626
],
[
8.188233375549316,
6.184463024139404,
1.7840440273284912
],
[
2.095388889312744,
4.119280815124512,
2.3451180458068848
],
[
4.2197370529174805,
4.5045928955078125,
0.025124000385403633
],
[
6.372559070587158,
5.7876057624816895,
8.147403717041016
],
[
4.215133190155029,
6.22405481338501,
1.9968550205230713
],
[
6.301996231079102,
3.9620659351348877,
2.3317389488220215
],
[
8.162605285644531,
0.3874950110912323,
4.19032096862793
],
[
2.1986749172210693,
2.481476068496704,
4.282401084899902
],
[
0.06121300160884857,
1.8301889896392822,
6.588167190551758
],
[
2.0357279777526855,
0.0963670015335083,
5.605981826782227
],
[
4.17158317565918,
7.852900981903076,
4.130226135253906
],
[
6.007577896118164,
2.256019115447998,
4.306248188018799
],
[
3.9975039958953857,
2.0360379219055176,
6.134954929351807
],
[
6.055793762207031,
8.151820182800293,
5.950645923614502
],
[
8.277690887451172,
3.9182329177856445,
4.223872184753418
],
[
1.7207050323486328,
5.914316177368164,
3.89902400970459
],
[
0.05563100054860115,
6.33636999130249,
6.270370006561279
],
[
1.9524610042572021,
4.323876857757568,
5.756515026092529
],
[
4.166672229766846,
4.331093788146973,
4.142309188842773
],
[
6.324420928955078,
5.90903902053833,
4.058824062347412
],
[
3.969130039215088,
6.252223014831543,
6.3897480964660645
],
[
6.36837100982666,
4.124314785003662,
5.887526988983154
],
[
1.6308159828186035,
0.08190199732780457,
0.05023200064897537
],
[
6.961963176727295,
8.27803897857666,
0.15394599735736847
]
] |
[
true,
true,
true
] |
Au33
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 33
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T1364_0_mp-81_interstitials_FCC2_db100_10"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3121/MD_5617536114279664739553121.json
| null |
{"materials-project-id": "mp-81", "hash": "5617536114279664739553121544685539993219113254926906641737059522710691471491090057883606157395283458892818641980295244588299336253533146461028242630188076", "id": "MD_5617536114279664739553121"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
PO_1020585479458007554474315
|
10205854794580075544743154609508585945152609532757422178252437844930414374990368648765326897400434276453679776631154512935293246914475500662014421500350255
| 2025-04-16T22:04:30
|
DS_iie3c31ar46x_0
| 1
|
VASP
|
DFT-PBE
| -47.998814
|
[
[
-0.49304163455963135,
0.42337366938591003,
0.015979569405317307
],
[
-0.41383329033851624,
0.33379045128822327,
-0.0007404499920085073
],
[
-0.6035075187683105,
0.22435367107391357,
0.003388060024008155
],
[
-0.6361821889877319,
0.25745514035224915,
0.021921329200267792
],
[
0.4767313599586487,
-0.38284698128700256,
0.0006466499762609601
],
[
0.44722479581832886,
-0.27357402443885803,
0.012404720298945904
],
[
0.2042943686246872,
-0.3641570508480072,
0.00008176999835995957
],
[
0.19246037304401398,
-0.40128085017204285,
0.013776370324194431
],
[
-0.18805736303329468,
0.35059449076652527,
-0.02239328995347023
],
[
-0.15337324142456055,
0.28679969906806946,
0.007369929924607277
],
[
-0.44215965270996094,
0.34609749913215637,
-0.008383030071854591
],
[
-0.40146371722221375,
0.33514484763145447,
-0.0003292500041425228
],
[
0.5703933835029602,
-0.22197553515434265,
-0.04343048855662346
],
[
0.5138430595397949,
-0.16081543266773224,
0.02322724089026451
],
[
0.46698760986328125,
-0.37940484285354614,
0.0023016200866550207
],
[
0.4594170153141022,
-0.37353062629699707,
-0.025791609659790993
]
] |
[
[
15.050661087036133,
-29.384294509887695,
-0.08225700259208679
],
[
-29.384294509887695,
34.155704498291016,
-0.047196999192237854
],
[
-0.08225700259208679,
-0.047196999192237854,
-4.001046180725098
]
] | true
| null | null | null | null | null | 0.686652
| 0.541633
| null |
CO_1004502289726605016424391
|
10045022897266050164243915929079043644420228318250263862306722088036276768487022368102947206850017119719530839172956289576068128781014372506223669736999869
|
8280691655447447356001677479401958899088230761605884345161581759283917035543485497926684660081181036901246964330383978528502739638873843409789183531323733
|
[
[
2.9381139278411865,
-4.207528114318848,
0
],
[
2.9381139278411865,
5.970396041870117,
0
],
[
0,
0,
9.757667541503906
]
] |
[
[
1.4141099452972412,
-1.0763789415359497,
3.6533589363098145
],
[
1.3979229927062988,
-1.0881160497665405,
8.532427787780762
],
[
3.0856308937072754,
1.5844670534133911,
3.66668701171875
],
[
3.1004440784454346,
1.585015058517456,
8.542267799377441
],
[
2.716139078140259,
-3.2740390300750732,
3.6533899307250977
],
[
2.729055881500244,
-3.2722389698028564,
8.530723571777344
],
[
4.38429594039917,
-0.6207870244979858,
3.662890911102295
],
[
4.377895832061768,
-0.633213996887207,
8.537881851196289
],
[
1.4964540004730225,
0.6304550170898438,
1.2193599939346313
],
[
1.487597942352295,
0.6164870262145996,
6.095028877258301
],
[
3.152717113494873,
3.2642159461975098,
1.227655053138733
],
[
3.152069091796875,
3.2882258892059326,
6.099508762359619
],
[
2.7851169109344482,
-1.5828709602355957,
1.218561053276062
],
[
2.804841995239258,
-1.5820180177688599,
6.0886759757995605
],
[
4.469428062438965,
1.0732660293579102,
1.2242239713668823
],
[
4.456103801727295,
1.0875309705734253,
6.108701229095459
]
] |
[
true,
true,
true
] |
Au16
|
Au
|
A
|
[
"Au"
] |
[
1
] |
[
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79
] | 16
| 1
| 0
|
[
0,
0,
0
] |
[
"Au_iter_all_Au_iter0_T341_1_mp-1008634_elastic_B222_dist03_6_7"
] | null |
data/MD/8121/MD_1213582242930949697188121.json
|
data/MD/3434/MD_8347049687157280079583434.json
| null |
{"materials-project-id": "mp-1008634", "hash": "8347049687157280079583434667263273816388137630326256401080207456507470855750258788840862477899526284023069142478620196051281972870714823401038867659050463", "id": "MD_8347049687157280079583434"}
|
{"input": {"ALGO": "fast", "EDIFF": "1E-8", "ENCUT": "400", "IBRION": "0", "ICHARG": "0", "ISIF": "2", "ISMEAR": "1", "ISTART": "0", "ISYM": "0", "KBLOCK": "10", "KGAMMA": "F", "KPAR": "16", "KSPACING": "0.24", "LCHARG": "T", "LREAL": "F", "LWAVE": "F", "MAXMIX": "50", "NBLOCK": "1", "NELM": "200", "NELMIN": "4", "NPAR": "8", "POTIM": "2", "PREC": "A", "PSTRESS": "0", "SIGMA": "0.15", "SMASS": "-1", "file-type": "INCAR"}, "hash": "12135822429309496971881212100548754870478961791137930949625877367285087883313386750731592539663054471050405358418449513543996992751906584969573924479043013", "id": "MD_1213582242930949697188121"}
|
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.