JARVIS -- ColabFit
Collection
Datasets from JARVIS in ColabFit format
•
33 items
•
Updated
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_1001681333227375389976940
|
10016813332273753899769405678767939398334647310231529788573427623953189387367359356097282750306148813942387534215112071455919765506819798877316786712471827
| 2025-04-16T21:29:37
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 0.074862
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4245540005572110175290963
|
4245540005572110175290963821574477375022925056826853857329341147835677556738877562185386876709179499936409976897134898765125707029602026937707495856066145
|
8471799688201412038388059124649760410420694197454458653380008121664571278521201787678329370741128332050965619697110892837060234396776418160374705638341664
|
[
[
10.389569282531738,
0,
0
],
[
0,
14.693070411682129,
0
],
[
0,
0,
29.386140823364258
]
] |
[
[
1.2633951902389526,
4.9615960121154785,
16.618850708007812
],
[
1.2633951902389526,
1.2883285284042358,
12.94558334350586
],
[
0,
2.1816840171813965,
17.512205123901367
],
[
0,
5.85495138168335,
13.83893871307373
],
[
2.5973923206329346,
0.3450501561164856,
17.562129974365234
],
[
2.5973923206329346,
4.018317699432373,
13.888861656188965
],
[
3.931389570236206,
4.9615960121154785,
16.618850708007812
],
[
3.931389570236206,
1.2883285284042358,
12.94558334350586
],
[
0,
4.068240642547607,
12.052227973937988
],
[
0,
0.3949732184410095,
15.725495338439941
],
[
2.5973923206329346,
2.231606960296631,
15.675572395324707
],
[
2.5973923206329346,
5.904874324798584,
12.002305030822754
],
[
1.2633951902389526,
12.308131217956543,
16.618850708007812
],
[
1.2633951902389526,
8.63486385345459,
12.94558334350586
],
[
0,
9.528219223022461,
17.512205123901367
],
[
0,
13.201486587524414,
13.83893871307373
],
[
2.5973923206329346,
7.691585063934326,
17.562129974365234
],
[
2.5973923206329346,
11.364852905273438,
13.888861656188965
],
[
3.931389570236206,
12.308131217956543,
16.618850708007812
],
[
3.931389570236206,
8.63486385345459,
12.94558334350586
],
[
0,
11.414775848388672,
12.052227973937988
],
[
0,
7.741508483886719,
15.725495338439941
],
[
2.5973923206329346,
9.578142166137695,
15.675572395324707
],
[
2.5973923206329346,
13.251409530639648,
12.002305030822754
],
[
6.458179950714111,
4.9615960121154785,
16.618850708007812
],
[
6.458179950714111,
1.2883285284042358,
12.94558334350586
],
[
5.194784641265869,
2.1816840171813965,
17.512205123901367
],
[
5.194784641265869,
5.85495138168335,
13.83893871307373
],
[
7.792177200317383,
0.3450501561164856,
17.562129974365234
],
[
7.792177200317383,
4.018317699432373,
13.888861656188965
],
[
9.126173973083496,
4.9615960121154785,
16.618850708007812
],
[
9.126173973083496,
1.2883285284042358,
12.94558334350586
],
[
5.194784641265869,
4.068240642547607,
12.052227973937988
],
[
5.194784641265869,
0.3949732184410095,
15.725495338439941
],
[
7.792177200317383,
2.231606960296631,
15.675572395324707
],
[
7.792177200317383,
5.904874324798584,
12.002305030822754
],
[
6.458179950714111,
12.308131217956543,
16.618850708007812
],
[
6.458179950714111,
8.63486385345459,
12.94558334350586
],
[
5.194784641265869,
9.528219223022461,
17.512205123901367
],
[
5.194784641265869,
13.201486587524414,
13.83893871307373
],
[
7.792177200317383,
7.691585063934326,
17.562129974365234
],
[
7.792177200317383,
11.364852905273438,
13.888861656188965
],
[
9.126173973083496,
12.308131217956543,
16.618850708007812
],
[
9.126173973083496,
8.63486385345459,
12.94558334350586
],
[
5.194784641265869,
11.414775848388672,
12.052227973937988
],
[
5.194784641265869,
7.741508483886719,
15.725495338439941
],
[
7.792177200317383,
9.578142166137695,
15.675572395324707
],
[
7.792177200317383,
13.251409530639648,
12.002305030822754
],
[
2.5973923206329346,
3.124962329864502,
11.108949661254883
],
[
2.5973923206329346,
6.798229694366455,
14.782217025756836
],
[
2.5973923206329346,
10.471497535705566,
11.108949661254883
],
[
2.5973923206329346,
14.14476490020752,
14.782217025756836
],
[
7.792177200317383,
3.124962329864502,
11.108949661254883
],
[
7.792177200317383,
6.798229694366455,
14.782217025756836
],
[
7.792177200317383,
10.471497535705566,
11.108949661254883
],
[
7.792177200317383,
14.14476490020752,
14.782217025756836
],
[
0,
3.124962329864502,
14.782217025756836
],
[
0,
6.798229694366455,
11.108949661254883
],
[
0,
10.471497535705566,
14.782217025756836
],
[
0,
14.14476490020752,
11.108949661254883
],
[
5.194784641265869,
3.124962329864502,
14.782217025756836
],
[
5.194784641265869,
6.798229694366455,
11.108949661254883
],
[
5.194784641265869,
10.471497535705566,
14.782217025756836
],
[
5.194784641265869,
14.14476490020752,
11.108949661254883
],
[
9.014908790588379,
13.401569366455078,
18.705846786499023
],
[
9.455066680908203,
13.186488151550293,
19.985260009765625
]
] |
[
true,
true,
true
] |
Ga8NNb48OSi8
|
Ga8NNb48OSi8
|
A48B8C8DE
|
[
"Ga",
"N",
"Nb",
"O",
"Si"
] |
[
0.12121212121212122,
0.015151515151515152,
0.7272727272727273,
0.015151515151515152,
0.12121212121212122
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
31,
31,
31,
31,
31,
31,
31,
31,
14,
14,
14,
14,
14,
14,
14,
14,
7,
8
] | 66
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_249156"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001649735385606041906811
|
10016497353856060419068114450726009427626889708687819917264333627469677325058873641522027842310075533351010939760479127762537861326805399013667716946362007
| 2025-04-16T18:30:57
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -3.270922
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1416276133303433441079205
|
1416276133303433441079205621033278491981974785070404731518613648259389630193764356560156732752347120550946177676196304094757806975227369720336367309352907
|
12877060320279414397321347633984611210932149186114382923686492825117487347586229288707432389263615441589551752894679178451895068331739858415226562809099446
|
[
[
8.784777641296387,
0,
0
],
[
0,
13.047338485717773,
-1.8451722860336304
],
[
0,
0,
31.367929458618164
]
] |
[
[
2.1961944103240967,
9.894231796264648,
12.97771167755127
],
[
2.1961944103240967,
2.9356510639190674,
16.05299949645996
],
[
2.1961944103240967,
3.805473804473877,
11.747596740722656
],
[
2.1961944103240967,
9.024409294128418,
17.283113479614258
],
[
2.1961944103240967,
2.065828561782837,
20.358400344848633
],
[
0,
0.3261834681034088,
13.285240173339844
],
[
0,
6.414941310882568,
14.515355110168457
],
[
0,
7.284763813018799,
10.209953308105469
],
[
0,
12.50369930267334,
15.74547004699707
],
[
0,
5.545118808746338,
18.820756912231445
],
[
6.588582992553711,
9.894231796264648,
12.97771167755127
],
[
6.588582992553711,
2.9356510639190674,
16.05299949645996
],
[
6.588582992553711,
3.805473804473877,
11.747596740722656
],
[
6.588582992553711,
9.024409294128418,
17.283113479614258
],
[
6.588582992553711,
2.065828561782837,
20.358400344848633
],
[
4.392388820648193,
0.3261834681034088,
13.285240173339844
],
[
4.392388820648193,
6.414941310882568,
14.515355110168457
],
[
4.392388820648193,
7.284763813018799,
10.209953308105469
],
[
4.392388820648193,
12.50369930267334,
15.74547004699707
],
[
4.392388820648193,
5.545118808746338,
18.820756912231445
],
[
0,
10.329142570495605,
10.825011253356934
],
[
0,
3.3705623149871826,
13.900298118591309
],
[
0,
8.589497566223145,
19.435813903808594
],
[
0,
9.459320068359375,
15.130413055419922
],
[
0,
2.500739812850952,
18.205699920654297
],
[
2.1961944103240967,
12.938610076904297,
13.592769622802734
],
[
2.1961944103240967,
5.980030059814453,
16.66805648803711
],
[
2.1961944103240967,
6.849852561950684,
12.362654685974121
],
[
2.1961944103240967,
12.068787574768066,
17.898170471191406
],
[
2.1961944103240967,
0.7610946893692017,
11.132539749145508
],
[
4.392388820648193,
10.329142570495605,
10.825011253356934
],
[
4.392388820648193,
3.3705623149871826,
13.900298118591309
],
[
4.392388820648193,
8.589497566223145,
19.435813903808594
],
[
4.392388820648193,
9.459320068359375,
15.130413055419922
],
[
4.392388820648193,
2.500739812850952,
18.205699920654297
],
[
6.588582992553711,
12.938610076904297,
13.592769622802734
],
[
6.588582992553711,
5.980030059814453,
16.66805648803711
],
[
6.588582992553711,
6.849852561950684,
12.362654685974121
],
[
6.588582992553711,
12.068787574768066,
17.898170471191406
],
[
6.588582992553711,
0.7610946893692017,
11.132539749145508
],
[
0,
10.546598434448242,
17.59064292907715
],
[
0,
12.286243438720703,
8.979838371276855
],
[
0,
4.457840442657471,
16.36052703857422
],
[
0,
5.327662944793701,
12.05512523651123
],
[
0,
11.416420936584473,
13.285240173339844
],
[
2.1961944103240967,
10.981510162353516,
15.437941551208496
],
[
2.1961944103240967,
4.0229291915893555,
18.513229370117188
],
[
2.1961944103240967,
4.892751693725586,
14.207826614379883
],
[
2.1961944103240967,
5.762574672698975,
9.902424812316895
],
[
2.1961944103240967,
11.851332664489746,
11.132539749145508
],
[
2.1961944103240967,
0.978550374507904,
17.898170471191406
],
[
2.1961944103240967,
7.06730842590332,
19.128286361694336
],
[
2.1961944103240967,
7.937130928039551,
14.822883605957031
],
[
2.1961944103240967,
8.806953430175781,
10.517481803894043
],
[
2.1961944103240967,
1.8483729362487793,
13.592769622802734
],
[
0,
1.4134615659713745,
15.74547004699707
],
[
0,
7.5022196769714355,
16.975584030151367
],
[
0,
8.372041702270508,
12.670183181762695
],
[
0,
0.5436391234397888,
20.050872802734375
],
[
0,
2.2832841873168945,
11.440068244934082
],
[
4.392388820648193,
10.546598434448242,
17.59064292907715
],
[
4.392388820648193,
12.286243438720703,
8.979838371276855
],
[
4.392388820648193,
4.457840442657471,
16.36052703857422
],
[
4.392388820648193,
5.327662944793701,
12.05512523651123
],
[
4.392388820648193,
11.416420936584473,
13.285240173339844
],
[
6.588582992553711,
10.981510162353516,
15.437941551208496
],
[
6.588582992553711,
4.0229291915893555,
18.513229370117188
],
[
6.588582992553711,
4.892751693725586,
14.207826614379883
],
[
6.588582992553711,
5.762574672698975,
9.902424812316895
],
[
6.588582992553711,
11.851332664489746,
11.132539749145508
],
[
6.588582992553711,
0.978550374507904,
17.898170471191406
],
[
6.588582992553711,
7.06730842590332,
19.128286361694336
],
[
6.588582992553711,
7.937130928039551,
14.822883605957031
],
[
6.588582992553711,
8.806953430175781,
10.517481803894043
],
[
6.588582992553711,
1.8483729362487793,
13.592769622802734
],
[
4.392388820648193,
1.4134615659713745,
15.74547004699707
],
[
4.392388820648193,
7.5022196769714355,
16.975584030151367
],
[
4.392388820648193,
8.372041702270508,
12.670183181762695
],
[
4.392388820648193,
0.5436391234397888,
20.050872802734375
],
[
4.392388820648193,
2.2832841873168945,
11.440068244934082
],
[
6.588582992553711,
3.759366035461426,
21.162263870239258
],
[
6.588582992553711,
5.265500068664551,
20.95742416381836
],
[
5.7149248123168945,
3.473902940750122,
21.710107803344727
],
[
8.540024757385254,
3.1217427253723145,
22.38595199584961
],
[
6.588582992553711,
5.754842758178711,
21.908971786499023
],
[
5.7149248123168945,
5.55091667175293,
20.409555435180664
],
[
7.462240695953369,
5.55091667175293,
20.409555435180664
],
[
7.748016834259033,
3.3805270195007324,
21.88930892944336
]
] |
[
true,
true,
true
] |
C2H5Ir20ORu20Ti40
|
C2H5Ir20ORu20Ti40
|
A40B20C20D5E2F
|
[
"C",
"H",
"Ir",
"O",
"Ru",
"Ti"
] |
[
0.022727272727272728,
0.056818181818181816,
0.22727272727272727,
0.011363636363636364,
0.22727272727272727,
0.45454545454545453
] |
[
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
6,
6,
1,
1,
1,
1,
1,
8
] | 88
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp_all_211119"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001620419650941891495932
|
10016204196509418914959322859763317027033509720758770803438712351532813630650644288309848308071937408282829906401587794338401089569856687207961118567838774
| 2025-04-16T17:41:42
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -2.295931
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5554190702669860681354963
|
5554190702669860681354963077775502415461329277976306224195351359226581204778959537558213742687990764271202487358576299733699674263251960351152117800711934
|
2163860342905943019778292489477839619153806360034199369753630530486495695767859415217726568366253361547578400999496726481532827883932987646731806323953579
|
[
[
10.934115409851074,
0,
0
],
[
0,
13.391501426696777,
0
],
[
0,
0,
37.876888275146484
]
] |
[
[
5.467057704925537,
6.41676139831543,
19.7275447845459
],
[
2.7335288524627686,
6.41676139831543,
24.462156295776367
],
[
0,
1.9529272317886353,
22.883953094482422
],
[
2.7335288524627686,
4.184844493865967,
21.305747985839844
],
[
5.467057704925537,
1.9529272317886353,
13.4147310256958
],
[
2.7335288524627686,
1.9529272317886353,
18.149341583251953
],
[
0,
4.184844493865967,
16.571138381958008
],
[
2.7335288524627686,
6.41676139831543,
14.992934226989746
],
[
5.467057704925537,
13.112512588500977,
19.7275447845459
],
[
2.7335288524627686,
13.112512588500977,
24.462156295776367
],
[
0,
8.648677825927734,
22.883953094482422
],
[
2.7335288524627686,
10.880595207214355,
21.305747985839844
],
[
5.467057704925537,
8.648677825927734,
13.4147310256958
],
[
2.7335288524627686,
8.648677825927734,
18.149341583251953
],
[
0,
10.880595207214355,
16.571138381958008
],
[
2.7335288524627686,
13.112512588500977,
14.992934226989746
],
[
0,
6.41676139831543,
19.7275447845459
],
[
8.200586318969727,
6.41676139831543,
24.462156295776367
],
[
5.467057704925537,
1.9529272317886353,
22.883953094482422
],
[
8.200586318969727,
4.184844493865967,
21.305747985839844
],
[
0,
1.9529272317886353,
13.4147310256958
],
[
8.200586318969727,
1.9529272317886353,
18.149341583251953
],
[
5.467057704925537,
4.184844493865967,
16.571138381958008
],
[
8.200586318969727,
6.41676139831543,
14.992934226989746
],
[
0,
13.112512588500977,
19.7275447845459
],
[
8.200586318969727,
13.112512588500977,
24.462156295776367
],
[
5.467057704925537,
8.648677825927734,
22.883953094482422
],
[
8.200586318969727,
10.880595207214355,
21.305747985839844
],
[
0,
8.648677825927734,
13.4147310256958
],
[
8.200586318969727,
8.648677825927734,
18.149341583251953
],
[
5.467057704925537,
10.880595207214355,
16.571138381958008
],
[
8.200586318969727,
13.112512588500977,
14.992934226989746
],
[
0,
5.300802707672119,
22.883953094482422
],
[
2.7335288524627686,
0.8369688391685486,
21.305747985839844
],
[
0,
3.0688858032226562,
19.7275447845459
],
[
2.7335288524627686,
3.0688858032226562,
24.462156295776367
],
[
0,
0.8369688391685486,
16.571138381958008
],
[
2.7335288524627686,
3.0688858032226562,
14.992934226989746
],
[
0,
5.300802707672119,
13.4147310256958
],
[
2.7335288524627686,
5.300802707672119,
18.149341583251953
],
[
0,
11.996553421020508,
22.883953094482422
],
[
2.7335288524627686,
7.532719612121582,
21.305747985839844
],
[
0,
9.764636993408203,
19.7275447845459
],
[
2.7335288524627686,
9.764636993408203,
24.462156295776367
],
[
0,
7.532719612121582,
16.571138381958008
],
[
2.7335288524627686,
9.764636993408203,
14.992934226989746
],
[
0,
11.996553421020508,
13.4147310256958
],
[
2.7335288524627686,
11.996553421020508,
18.149341583251953
],
[
5.467057704925537,
5.300802707672119,
22.883953094482422
],
[
8.200586318969727,
0.8369688391685486,
21.305747985839844
],
[
5.467057704925537,
3.0688858032226562,
19.7275447845459
],
[
8.200586318969727,
3.0688858032226562,
24.462156295776367
],
[
5.467057704925537,
0.8369688391685486,
16.571138381958008
],
[
8.200586318969727,
3.0688858032226562,
14.992934226989746
],
[
5.467057704925537,
5.300802707672119,
13.4147310256958
],
[
8.200586318969727,
5.300802707672119,
18.149341583251953
],
[
5.467057704925537,
11.996553421020508,
22.883953094482422
],
[
8.200586318969727,
7.532719612121582,
21.305747985839844
],
[
5.467057704925537,
9.764636993408203,
19.7275447845459
],
[
8.200586318969727,
9.764636993408203,
24.462156295776367
],
[
5.467057704925537,
7.532719612121582,
16.571138381958008
],
[
8.200586318969727,
9.764636993408203,
14.992934226989746
],
[
5.467057704925537,
11.996553421020508,
13.4147310256958
],
[
8.200586318969727,
11.996553421020508,
18.149341583251953
],
[
2.7335288524627686,
4.509349822998047,
27.241268157958984
],
[
2.7335288524627686,
3.160720109939575,
26.54012680053711
],
[
2.7335288524627686,
4.556591510772705,
28.310224533081055
],
[
2.7335288524627686,
2.2585973739624023,
27.11551856994629
],
[
2.7335288524627686,
5.706559658050537,
26.477664947509766
]
] |
[
true,
true,
true
] |
C2H2Ca32Hg32O
|
C2Ca32H2Hg32O
|
A32B32C2D2E
|
[
"C",
"Ca",
"H",
"Hg",
"O"
] |
[
0.028985507246376812,
0.463768115942029,
0.028985507246376812,
0.463768115942029,
0.014492753623188406
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
6,
6,
1,
1,
8
] | 69
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_143485"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001674238148158087281086
|
10016742381481580872810862031828824039181851048399866831409332034578235809747130136457452139391054755278101744949786906108339687084911635704805256385788561
| 2025-04-16T18:28:24
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -2.303815
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9460424936474210163055186
|
9460424936474210163055186719471765008784360548676761338032026149747818673836531275715612854799255670599162717673448373107139439782235041412565340649802670
|
3055800415549194936451844122393240347934356582874939003544133721139540406142819117037802218955913888337011469650728550050981647717662552996422660083976812
|
[
[
9.014860153198242,
0,
3.5304977893829346
],
[
0,
13.369083404541016,
-3.5304977893829346
],
[
0,
0,
35.30497741699219
]
] |
[
[
6.062270164489746,
0.09640927612781525,
19.792465209960938
],
[
4.670658588409424,
10.073535919189453,
16.261966705322266
],
[
4.344202041625977,
3.2955479621887207,
19.792465209960938
],
[
7.460020542144775,
6.780951023101807,
18.0272159576416
],
[
8.851632118225098,
3.388993978500366,
21.557714462280273
],
[
1.554839849472046,
6.588132381439209,
18.0272159576416
],
[
0.16322828829288483,
9.980090141296387,
14.496718406677246
],
[
2.9525904655456543,
13.272674560546875,
16.261966705322266
],
[
6.062270164489746,
0.09640927612781525,
16.261966705322266
],
[
4.670658588409424,
10.073535919189453,
12.73146915435791
],
[
4.344202041625977,
3.2955479621887207,
16.261966705322266
],
[
7.460020542144775,
6.780951023101807,
14.496718406677246
],
[
8.851632118225098,
3.388993978500366,
18.0272159576416
],
[
1.554839849472046,
6.588132381439209,
14.496718406677246
],
[
0.16322828829288483,
9.980090141296387,
10.96622085571289
],
[
2.9525904655456543,
13.272674560546875,
12.73146915435791
],
[
6.062270164489746,
0.09640927612781525,
12.73146915435791
],
[
4.670658588409424,
10.073535919189453,
9.200971603393555
],
[
4.344202041625977,
3.2955479621887207,
12.73146915435791
],
[
7.460020542144775,
6.780951023101807,
10.96622085571289
],
[
8.851632118225098,
3.388993978500366,
14.496718406677246
],
[
1.554839849472046,
6.588132381439209,
10.96622085571289
],
[
0.16322828829288483,
9.980090141296387,
7.435722351074219
],
[
2.9525904655456543,
13.272674560546875,
9.200971603393555
],
[
4.4040679931640625,
1.3339675664901733,
18.0272159576416
],
[
6.535820960998535,
9.339996337890625,
18.0272159576416
],
[
0.10336213558912277,
8.018509864807129,
16.261966705322266
],
[
6.986469745635986,
2.655454635620117,
19.792465209960938
],
[
1.0298315286636353,
12.580625534057617,
14.496718406677246
],
[
3.0208332538604736,
8.843701362609863,
18.0272159576416
],
[
5.994027137756348,
4.525382041931152,
18.0272159576416
],
[
1.4865970611572266,
2.1591596603393555,
16.261966705322266
],
[
5.537261962890625,
7.473000526428223,
16.261966705322266
],
[
3.4775986671447754,
5.896083354949951,
16.261966705322266
],
[
2.028390884399414,
10.713628768920898,
16.261966705322266
],
[
8.911498069763184,
5.350574493408203,
19.792465209960938
],
[
2.479039430618286,
4.029087066650391,
18.0272159576416
],
[
4.61079216003418,
12.035116195678711,
18.0272159576416
],
[
7.528263568878174,
11.20992374420166,
16.261966705322266
],
[
7.9850287437438965,
0.7884584069252014,
21.557714462280273
],
[
4.4040679931640625,
1.3339675664901733,
14.496718406677246
],
[
6.535820960998535,
9.339996337890625,
14.496718406677246
],
[
0.10336213558912277,
8.018509864807129,
12.73146915435791
],
[
6.986469745635986,
2.655454635620117,
16.261966705322266
],
[
1.0298315286636353,
12.580625534057617,
10.96622085571289
],
[
3.0208332538604736,
8.843701362609863,
14.496718406677246
],
[
5.994027137756348,
4.525382041931152,
14.496718406677246
],
[
1.4865970611572266,
2.1591596603393555,
12.73146915435791
],
[
5.537261962890625,
7.473000526428223,
12.73146915435791
],
[
3.4775986671447754,
5.896083354949951,
12.73146915435791
],
[
2.028390884399414,
10.713628768920898,
12.73146915435791
],
[
8.911498069763184,
5.350574493408203,
16.261966705322266
],
[
2.479039430618286,
4.029087066650391,
14.496718406677246
],
[
4.61079216003418,
12.035116195678711,
14.496718406677246
],
[
7.528263568878174,
11.20992374420166,
12.73146915435791
],
[
7.9850287437438965,
0.7884584069252014,
18.0272159576416
],
[
4.4040679931640625,
1.3339675664901733,
10.966219902038574
],
[
6.535820960998535,
9.339996337890625,
10.966219902038574
],
[
0.10336213558912277,
8.018509864807129,
9.200971603393555
],
[
6.986469745635986,
2.655454635620117,
12.73146915435791
],
[
1.0298315286636353,
12.580625534057617,
7.435722827911377
],
[
3.0208332538604736,
8.843701362609863,
10.966219902038574
],
[
5.994027137756348,
4.525382041931152,
10.966219902038574
],
[
1.4865970611572266,
2.1591596603393555,
9.200971603393555
],
[
5.537261962890625,
7.473000526428223,
9.200971603393555
],
[
3.4775986671447754,
5.896083354949951,
9.200971603393555
],
[
2.028390884399414,
10.713628768920898,
9.200971603393555
],
[
8.911498069763184,
5.350574493408203,
12.73146915435791
],
[
2.479039430618286,
4.029087066650391,
10.96622085571289
],
[
4.61079216003418,
12.035116195678711,
10.96622085571289
],
[
7.528263568878174,
11.20992374420166,
9.200971603393555
],
[
7.9850287437438965,
0.7884584069252014,
14.496718406677246
],
[
6.891132831573486,
8.709596633911133,
21.032718658447266
],
[
7.4147796630859375,
7.4438652992248535,
20.373842239379883
],
[
6.196804523468018,
8.642467498779297,
21.84407615661621
],
[
7.216842174530029,
9.667734146118164,
20.6851749420166
],
[
6.982530117034912,
6.172318458557129,
20.835067749023438
]
] |
[
true,
true,
true
] |
C2H2As48OTi24
|
As48C2H2OTi24
|
A48B24C2D2E
|
[
"As",
"C",
"H",
"O",
"Ti"
] |
[
0.6233766233766234,
0.025974025974025976,
0.025974025974025976,
0.012987012987012988,
0.3116883116883117
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
6,
6,
1,
1,
8
] | 77
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_373035"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001663633502422592557705
|
10016636335024225925577052527381649632925401532614414615437217549968024470906177665416466996088538238039435503967465719620851647385077916843844492130351889
| 2025-04-16T18:42:12
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -1.508594
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1049916337327136202642023
|
10499163373271362026420233351622852732908632792543647612096441034645531674002078571579691005268757219136269698924446353432916600615029670341647251205485077
|
10246573505126927387516059069496982804409533226537385118879679835979552728534633094000736112119473901922321823562741052947266092009238432629514774328006880
|
[
[
9.929059982299805,
0,
0
],
[
0,
14.499138832092285,
2.9650356769561768
],
[
0,
0,
29.59840965270996
]
] |
[
[
3.2786059379577637,
6.3433732986450195,
17.389068603515625
],
[
3.2786059379577637,
2.7185885906219482,
12.94800853729248
],
[
8.243136405944824,
0.9061961770057678,
18.1270809173584
],
[
8.243136405944824,
4.530981063842773,
15.168538093566895
],
[
4.121568202972412,
3.607764959335327,
17.73722267150879
],
[
4.121568202972412,
7.232549667358398,
14.778679847717285
],
[
9.086098670959473,
5.420157432556152,
12.558149337768555
],
[
9.086098670959473,
1.7953726053237915,
15.516691207885742
],
[
1.6859241724014282,
2.7185885906219482,
16.647809982299805
],
[
1.6859241724014282,
6.3433732986450195,
13.6892671585083
],
[
6.650454521179199,
4.530981063842773,
18.86833953857422
],
[
6.650454521179199,
0.9061961770057678,
14.427279472351074
],
[
0.8429620265960693,
5.454196929931641,
16.29965591430664
],
[
0.8429620265960693,
1.8294122219085693,
11.858595848083496
],
[
5.807492256164551,
0.017019813880324364,
17.037668228149414
],
[
5.807492256164551,
3.6418044567108154,
14.07912540435791
],
[
0.8429620265960693,
7.232549667358398,
18.47848129272461
],
[
0.8429620265960693,
3.607764959335327,
14.037420272827148
],
[
5.807492256164551,
1.7953726053237915,
11.816890716552734
],
[
5.807492256164551,
5.420157432556152,
16.257949829101562
],
[
4.121568202972412,
1.8294122219085693,
15.558396339416504
],
[
4.121568202972412,
5.454196929931641,
12.599854469299316
],
[
9.086098670959473,
3.6418044567108154,
17.778926849365234
],
[
9.086098670959473,
0.017019813880324364,
13.33786678314209
],
[
3.2786059379577637,
13.59294319152832,
18.871585845947266
],
[
3.2786059379577637,
9.968157768249512,
14.430525779724121
],
[
8.243136405944824,
8.155765533447266,
19.60959815979004
],
[
8.243136405944824,
11.780550003051758,
16.65105628967285
],
[
4.121568202972412,
10.85733413696289,
19.21973991394043
],
[
4.121568202972412,
14.4821195602417,
16.261198043823242
],
[
9.086098670959473,
12.669726371765137,
14.040667533874512
],
[
9.086098670959473,
9.044941902160645,
16.999210357666016
],
[
1.6859241724014282,
9.968157768249512,
18.130327224731445
],
[
1.6859241724014282,
13.59294319152832,
15.171785354614258
],
[
6.650454521179199,
11.780550003051758,
20.35085678100586
],
[
6.650454521179199,
8.155765533447266,
15.909797668457031
],
[
0.8429620265960693,
12.703766822814941,
17.78217315673828
],
[
0.8429620265960693,
9.078981399536133,
13.341113090515137
],
[
5.807492256164551,
7.266589164733887,
18.520185470581055
],
[
5.807492256164551,
10.891373634338379,
15.561643600463867
],
[
0.8429620265960693,
14.4821195602417,
19.96099853515625
],
[
0.8429620265960693,
10.85733413696289,
15.519938468933105
],
[
5.807492256164551,
9.044941902160645,
13.299407958984375
],
[
5.807492256164551,
12.669726371765137,
17.740468978881836
],
[
4.121568202972412,
9.078981399536133,
17.04091453552246
],
[
4.121568202972412,
12.703766822814941,
14.082372665405273
],
[
9.086098670959473,
10.891373634338379,
19.261444091796875
],
[
9.086098670959473,
7.266589164733887,
14.820384979248047
],
[
3.3096866607666016,
0.9061961770057678,
18.1270809173584
],
[
3.3096866607666016,
4.530981063842773,
15.168538093566895
],
[
8.274216651916504,
2.7185885906219482,
12.94800853729248
],
[
8.274216651916504,
6.3433732986450195,
17.389068603515625
],
[
1.6548434495925903,
0.9061961770057678,
14.427279472351074
],
[
1.6548434495925903,
4.530981063842773,
18.86833953857422
],
[
6.619373798370361,
2.7185885906219482,
16.647809982299805
],
[
6.619373798370361,
6.3433732986450195,
13.6892671585083
],
[
3.3096866607666016,
8.155765533447266,
19.60959815979004
],
[
3.3096866607666016,
11.780550003051758,
16.65105628967285
],
[
8.274216651916504,
9.968157768249512,
14.430525779724121
],
[
8.274216651916504,
13.59294319152832,
18.871585845947266
],
[
1.6548434495925903,
8.155765533447266,
15.909797668457031
],
[
1.6548434495925903,
11.780550003051758,
20.35085678100586
],
[
6.619373798370361,
9.968157768249512,
18.130327224731445
],
[
6.619373798370361,
13.59294319152832,
15.171785354614258
],
[
3.1661598682403564,
1.1726040840148926,
19.791723251342773
],
[
2.609027147293091,
2.2067277431488037,
18.951887130737305
]
] |
[
true,
true,
true
] |
C2Ga16Ti48
|
CGa8Ti24
|
A24B8C
|
[
"C",
"Ga",
"Ti"
] |
[
0.030303030303030304,
0.24242424242424243,
0.7272727272727273
] |
[
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
22,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
6,
6
] | 66
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp100k_55473",
"ocp_all_55473"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001698839017962423398631
|
1001698839017962423398631610625216891373232538879331256039120174084658831312971301974041138363451370927370394000910742626110067159512210204697954948365308
| 2025-04-16T17:45:49
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -0.517189
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9562845383148981666546634
|
9562845383148981666546634616546386976245479020955246498562451900916106896034207402997467402562539759557926877539624171034653644474162951656947910488865791
|
8027725906355104648105593662542028771334638705123905729034918942437928044823439545155862747158444119794042334696712144739578960449914491121968804963276347
|
[
[
9.43735408782959,
0,
-1.3621647357940674
],
[
-3.9322309494018555,
9.933005332946777,
1.3621647357940674
],
[
0,
0,
28.605459213256836
]
] |
[
[
4.456528186798096,
8.112727165222168,
19.0269718170166
],
[
-2.6214873790740967,
8.112727165222168,
17.66480827331543
],
[
0.9175205826759338,
8.112727165222168,
18.345890045166016
],
[
4.456528186798096,
1.8202776908874512,
19.0269718170166
],
[
6.815866947174072,
1.8202776908874512,
16.302642822265625
],
[
0.9175205230712891,
1.8202776908874512,
18.345890045166016
],
[
3.2768590450286865,
8.112727165222168,
15.621560096740723
],
[
5.636197566986084,
8.112727165222168,
12.897231101989746
],
[
-0.2621487081050873,
8.112727165222168,
14.940478324890137
],
[
3.2768590450286865,
1.8202776908874512,
15.621560096740723
],
[
5.636197566986084,
1.8202776908874512,
12.897231101989746
],
[
-0.26214873790740967,
1.8202776908874512,
14.940478324890137
],
[
2.490412950515747,
6.283292770385742,
19.70805549621582
],
[
4.8497514724731445,
6.283292770385742,
16.98372459411621
],
[
-1.0485949516296387,
6.283292770385742,
19.0269718170166
],
[
2.883635997772217,
3.649712562561035,
17.66480827331543
],
[
6.422643661499023,
3.649712562561035,
18.345890045166016
],
[
-0.6553718447685242,
3.649712562561035,
16.98372459411621
],
[
1.3107436895370483,
6.283292770385742,
16.302642822265625
],
[
3.6700820922851562,
6.283292770385742,
13.578312873840332
],
[
-2.228264093399048,
6.283292770385742,
15.621560096740723
],
[
1.703966736793518,
3.649712562561035,
14.259395599365234
],
[
5.242974758148193,
3.649712562561035,
14.940478324890137
],
[
7.602313041687012,
3.649712562561035,
12.216148376464844
],
[
2.490412950515747,
4.090368747711182,
19.70805549621582
],
[
4.8497514724731445,
4.090368747711182,
16.98372459411621
],
[
-1.0485948324203491,
4.090368747711182,
19.0269718170166
],
[
2.883635997772217,
5.842636585235596,
17.66480827331543
],
[
6.422643661499023,
5.842636585235596,
18.345890045166016
],
[
0.5242974162101746,
5.842636585235596,
20.389137268066406
],
[
1.3107436895370483,
4.090368747711182,
16.302642822265625
],
[
3.6700823307037354,
4.090368747711182,
13.578312873840332
],
[
7.209090232849121,
4.090368747711182,
14.259395599365234
],
[
1.703966736793518,
5.842636585235596,
14.259395599365234
],
[
5.242974758148193,
5.842636585235596,
14.940478324890137
],
[
-0.6553718447685242,
5.842636585235596,
16.98372459411621
],
[
-0.170460507273674,
4.592436790466309,
20.079639434814453
],
[
0.46523699164390564,
4.828185081481934,
20.84168243408203
]
] |
[
true,
true,
true
] |
HCl12Hf12N13
|
Cl12HHf12N13
|
A13B12C12D
|
[
"Cl",
"H",
"Hf",
"N"
] |
[
0.3157894736842105,
0.02631578947368421,
0.3157894736842105,
0.34210526315789475
] |
[
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
7,
1
] | 38
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp_all_349474"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001692928579379420966347
|
10016929285793794209663476814274445495166327705133955716393586727902307075175115320107132624316598930505451124732604900739188510198257723085877693929834141
| 2025-04-16T17:06:11
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -6.595987
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9430592263683019457424345
|
9430592263683019457424345143868419659453762513947361567718525284323653562366858193246536943106892169897502832815558286152696825508428573113642625777062921
|
11108334836141788883080993297699590958901723709660139227757339729534479271524154861900388391642552988544890495417507211143951600466215335086225852921000549
|
[
[
12.993096351623535,
0,
0
],
[
0,
15.851428985595703,
-1.4010815620422363
],
[
0,
0,
30.123254776000977
]
] |
[
[
0,
4.8297319412231445,
11.340003967285156
],
[
3.248274087905884,
5.325089454650879,
16.9443302154541
],
[
0,
7.801875114440918,
14.842707633972168
],
[
3.248274087905884,
2.3529465198516846,
13.44162654876709
],
[
0,
12.755446434020996,
10.639463424682617
],
[
3.248274087905884,
13.25080394744873,
16.243789672851562
],
[
0,
15.72758960723877,
14.142167091369629
],
[
3.248274087905884,
10.278660774230957,
12.74108600616455
],
[
6.496548175811768,
4.8297319412231445,
11.340003967285156
],
[
9.74482250213623,
5.325089454650879,
16.9443302154541
],
[
6.496548175811768,
7.801875114440918,
14.842707633972168
],
[
9.74482250213623,
2.3529465198516846,
13.44162654876709
],
[
6.496548175811768,
12.755446434020996,
10.639463424682617
],
[
9.74482250213623,
13.25080394744873,
16.243789672851562
],
[
6.496548175811768,
15.72758960723877,
14.142167091369629
],
[
9.74482250213623,
10.278660774230957,
12.74108600616455
],
[
4.872411251068115,
2.6006250381469727,
16.243789672851562
],
[
1.624137043952942,
5.077410697937012,
14.142167091369629
],
[
4.872411251068115,
7.554196357727051,
12.040544509887695
],
[
1.624137043952942,
0.12383928894996643,
18.34541130065918
],
[
1.624137043952942,
2.6006250381469727,
16.243789672851562
],
[
4.872411251068115,
5.077410697937012,
14.142167091369629
],
[
1.624137043952942,
7.554196357727051,
12.040544509887695
],
[
4.872411251068115,
0.12383928894996643,
18.34541130065918
],
[
6.496548175811768,
5.325089454650879,
16.9443302154541
],
[
3.248274087905884,
7.801875114440918,
14.842707633972168
],
[
6.496548175811768,
2.3529465198516846,
13.44162654876709
],
[
3.248274087905884,
4.8297319412231445,
11.340003967285156
],
[
4.872411251068115,
10.526339530944824,
15.543249130249023
],
[
1.624137043952942,
13.003125190734863,
13.44162654876709
],
[
4.872411251068115,
15.479910850524902,
11.340003967285156
],
[
1.624137043952942,
8.049553871154785,
17.64487075805664
],
[
1.624137043952942,
10.526339530944824,
15.543249130249023
],
[
4.872411251068115,
13.003125190734863,
13.44162654876709
],
[
1.624137043952942,
15.479910850524902,
11.340003967285156
],
[
4.872411251068115,
8.049553871154785,
17.64487075805664
],
[
6.496548175811768,
13.25080394744873,
16.243789672851562
],
[
3.248274087905884,
15.72758960723877,
14.142167091369629
],
[
6.496548175811768,
10.278660774230957,
12.74108600616455
],
[
3.248274087905884,
12.755446434020996,
10.639463424682617
],
[
11.368959426879883,
2.6006250381469727,
16.243789672851562
],
[
8.120684623718262,
5.077410697937012,
14.142167091369629
],
[
11.368959426879883,
7.554196357727051,
12.040544509887695
],
[
8.120684623718262,
0.12383928894996643,
18.34541130065918
],
[
8.120684623718262,
2.6006250381469727,
16.243789672851562
],
[
11.368959426879883,
5.077410697937012,
14.142167091369629
],
[
8.120684623718262,
7.554196357727051,
12.040544509887695
],
[
11.368959426879883,
0.12383928894996643,
18.34541130065918
],
[
0,
5.325089454650879,
16.9443302154541
],
[
9.74482250213623,
7.801875114440918,
14.842707633972168
],
[
0,
2.3529465198516846,
13.44162654876709
],
[
9.74482250213623,
4.8297319412231445,
11.340003967285156
],
[
11.368959426879883,
10.526339530944824,
15.543249130249023
],
[
8.120684623718262,
13.003125190734863,
13.44162654876709
],
[
11.368959426879883,
15.479910850524902,
11.340003967285156
],
[
8.120684623718262,
8.049553871154785,
17.64487075805664
],
[
8.120684623718262,
10.526339530944824,
15.543249130249023
],
[
11.368959426879883,
13.003125190734863,
13.44162654876709
],
[
8.120684623718262,
15.479910850524902,
11.340003967285156
],
[
11.368959426879883,
8.049553871154785,
17.64487075805664
],
[
0,
13.25080394744873,
16.243789672851562
],
[
9.74482250213623,
15.72758960723877,
14.142167091369629
],
[
0,
10.278660774230957,
12.74108600616455
],
[
9.74482250213623,
12.755446434020996,
10.639463424682617
],
[
11.177596092224121,
3.944577217102051,
19.880340576171875
],
[
11.177596092224121,
5.458677291870117,
19.746543884277344
],
[
11.177596092224121,
3.3300869464874268,
19.004383087158203
],
[
11.177596092224121,
2.9364078044891357,
22.04729652404785
],
[
10.303937911987305,
5.858377933502197,
20.217565536499023
],
[
12.051254272460938,
5.858377933502197,
20.217565536499023
],
[
11.177596092224121,
3.3455810546875,
21.16781997680664
],
[
11.177596092224121,
5.812298774719238,
18.371280670166016
]
] |
[
true,
true,
true
] |
C2H4In16O2Sc48
|
CH2In8OSc24
|
A24B8C2DE
|
[
"C",
"H",
"In",
"O",
"Sc"
] |
[
0.027777777777777776,
0.05555555555555555,
0.2222222222222222,
0.027777777777777776,
0.6666666666666666
] |
[
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
21,
6,
6,
1,
1,
1,
1,
8,
8
] | 72
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_253187"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001629147543717389808819
|
10016291475437173898088193127728468212161692015493675680641764983568790230548067608303539151703829824938799465815062218063737410553616557614105831053782236
| 2025-04-16T16:04:57
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -5.595636
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1235792704568260280154816
|
12357927045682602801548160002848262161523789071999518996131861947870078992377139189429182786220987090827118560871158631950313857699144332678332973734086231
|
10858383864893937364304009642697083736738082521203549137003024028497381372329940520913265434493317759665547347191688796900461893932684202122873973204990686
|
[
[
10.198969841003418,
0,
2.0246646404266357
],
[
0,
17.700088500976562,
-10.458691596984863
],
[
0,
0,
36.60541915893555
]
] |
[
[
2.517881393432617,
15.523475646972656,
11.275845527648926
],
[
4.3552727699279785,
15.523475646972656,
13.447766304016113
],
[
1.62791907787323,
5.3189802169799805,
16.39617347717285
],
[
1.62791907787323,
16.877925872802734,
8.552154541015625
],
[
4.011455059051514,
4.551555633544922,
17.6931209564209
],
[
4.011455059051514,
17.64535140991211,
9.849101066589355
],
[
0.9670883417129517,
0.033552996814250946,
21.61037826538086
],
[
0.9670883417129517,
4.4632649421691895,
18.995704650878906
],
[
2.0783956050872803,
2.546438455581665,
16.609983444213867
],
[
2.0783956050872803,
1.950379729270935,
19.22465705871582
],
[
4.733855724334717,
2.27036714553833,
21.504892349243164
],
[
4.733855724334717,
2.2264509201049805,
18.89021873474121
],
[
2.517881393432617,
6.673431396484375,
13.890519142150879
],
[
4.3552727699279785,
6.673431396484375,
16.06243896484375
],
[
1.62791907787323,
14.169024467468262,
13.781499862670898
],
[
1.62791907787323,
8.02788257598877,
16.39617347717285
],
[
4.011455059051514,
13.401599884033203,
15.078447341918945
],
[
4.011455059051514,
8.795307159423828,
17.693119049072266
],
[
0.9670883417129517,
8.883597373962402,
13.766358375549316
],
[
0.9670883417129517,
13.313309669494629,
11.15168571472168
],
[
2.0783956050872803,
11.396482467651367,
13.99531078338623
],
[
2.0783956050872803,
10.800423622131348,
11.380638122558594
],
[
4.733855724334717,
11.12041187286377,
13.660873413085938
],
[
4.733855724334717,
11.076495170593262,
16.275545120239258
],
[
2.517881393432617,
15.523475646972656,
6.046500205993652
],
[
4.3552727699279785,
15.523475646972656,
8.218420028686523
],
[
1.62791907787323,
5.3189802169799805,
11.166827201843262
],
[
1.62791907787323,
16.877925872802734,
3.3228085041046143
],
[
4.011455059051514,
4.551555633544922,
12.463774681091309
],
[
4.011455059051514,
17.64535140991211,
4.619755744934082
],
[
0.9670883417129517,
0.033552996814250946,
16.381031036376953
],
[
0.9670883417129517,
4.4632649421691895,
13.766358375549316
],
[
2.0783956050872803,
2.546438455581665,
11.380638122558594
],
[
2.0783956050872803,
1.950379729270935,
13.99531078338623
],
[
4.733855724334717,
2.27036714553833,
16.275545120239258
],
[
4.733855724334717,
2.2264509201049805,
13.660873413085938
],
[
2.517881393432617,
6.673431396484375,
8.661172866821289
],
[
4.3552727699279785,
6.673431396484375,
10.833093643188477
],
[
1.62791907787323,
14.169024467468262,
8.552154541015625
],
[
1.62791907787323,
8.02788257598877,
11.166827201843262
],
[
4.011455059051514,
13.401599884033203,
9.849101066589355
],
[
4.011455059051514,
8.795307159423828,
12.463774681091309
],
[
0.9670883417129517,
8.883597373962402,
8.537013053894043
],
[
0.9670883417129517,
13.313309669494629,
5.922339916229248
],
[
2.0783956050872803,
11.396482467651367,
8.76596450805664
],
[
2.0783956050872803,
10.800423622131348,
6.151292324066162
],
[
4.733855724334717,
11.12041187286377,
8.431527137756348
],
[
4.733855724334717,
11.076495170593262,
11.046199798583984
],
[
7.617366313934326,
15.523475646972656,
12.288178443908691
],
[
9.454757690429688,
15.523475646972656,
14.460098266601562
],
[
6.72740364074707,
5.3189802169799805,
17.408504486083984
],
[
6.72740364074707,
16.877925872802734,
9.564486503601074
],
[
9.110939979553223,
4.551555633544922,
18.70545196533203
],
[
9.110939979553223,
17.64535140991211,
10.861433982849121
],
[
6.066573143005371,
0.033552996814250946,
22.622709274291992
],
[
6.066573143005371,
4.4632649421691895,
20.00803565979004
],
[
7.17788028717041,
2.546438455581665,
17.622316360473633
],
[
7.17788028717041,
1.950379729270935,
20.236988067626953
],
[
9.833340644836426,
2.27036714553833,
22.517223358154297
],
[
9.833340644836426,
2.2264509201049805,
19.902551651000977
],
[
7.617366313934326,
6.673431396484375,
14.902851104736328
],
[
9.454757690429688,
6.673431396484375,
17.074771881103516
],
[
6.72740364074707,
14.169024467468262,
14.793831825256348
],
[
6.72740364074707,
8.02788257598877,
17.408504486083984
],
[
9.110939979553223,
13.401599884033203,
16.09078025817871
],
[
9.110939979553223,
8.795307159423828,
18.70545196533203
],
[
6.066573143005371,
8.883597373962402,
14.778691291809082
],
[
6.066573143005371,
13.313309669494629,
12.164017677307129
],
[
7.17788028717041,
11.396482467651367,
15.00764274597168
],
[
7.17788028717041,
10.800423622131348,
12.392970085144043
],
[
9.833340644836426,
11.12041187286377,
14.673205375671387
],
[
9.833340644836426,
11.076495170593262,
17.287878036499023
],
[
7.617366313934326,
15.523475646972656,
7.05883264541626
],
[
9.454757690429688,
15.523475646972656,
9.230752944946289
],
[
6.72740364074707,
5.3189802169799805,
12.179159164428711
],
[
6.72740364074707,
16.877925872802734,
4.335140705108643
],
[
9.110939979553223,
4.551555633544922,
13.476106643676758
],
[
9.110939979553223,
17.64535140991211,
5.6320881843566895
],
[
6.066573143005371,
0.033552996814250946,
17.39336395263672
],
[
6.066573143005371,
4.4632649421691895,
14.778691291809082
],
[
7.17788028717041,
2.546438455581665,
12.392970085144043
],
[
7.17788028717041,
1.950379729270935,
15.00764274597168
],
[
9.833340644836426,
2.27036714553833,
17.287878036499023
],
[
9.833340644836426,
2.2264509201049805,
14.673205375671387
],
[
7.617366313934326,
6.673431396484375,
9.673505783081055
],
[
9.454757690429688,
6.673431396484375,
11.845425605773926
],
[
6.72740364074707,
14.169024467468262,
9.564486503601074
],
[
6.72740364074707,
8.02788257598877,
12.179159164428711
],
[
9.110939979553223,
13.401599884033203,
10.861433982849121
],
[
9.110939979553223,
8.795307159423828,
13.476106643676758
],
[
6.066573143005371,
8.883597373962402,
9.549345016479492
],
[
6.066573143005371,
13.313309669494629,
6.9346723556518555
],
[
7.17788028717041,
11.396482467651367,
9.778297424316406
],
[
7.17788028717041,
10.800423622131348,
7.163624286651611
],
[
9.833340644836426,
11.12041187286377,
9.443859100341797
],
[
9.833340644836426,
11.076495170593262,
12.05853271484375
],
[
0.03732986003160477,
15.523475646972656,
9.942272186279297
],
[
3.4066946506500244,
0.23872286081314087,
17.639862060546875
],
[
3.4066946506500244,
4.2580952644348145,
20.254535675048828
],
[
0.03732986003160477,
6.673431396484375,
17.786291122436523
],
[
3.4066946506500244,
9.088767051696777,
15.025190353393555
],
[
3.4066946506500244,
13.108139991760254,
12.410516738891602
],
[
0.03732986003160477,
15.523475646972656,
4.712926387786865
],
[
3.4066946506500244,
0.23872286081314087,
12.410516738891602
],
[
3.4066946506500244,
4.2580952644348145,
15.025189399719238
],
[
0.03732986003160477,
6.673431396484375,
12.556944847106934
],
[
3.4066946506500244,
9.088767051696777,
9.795844078063965
],
[
3.4066946506500244,
13.108139991760254,
7.18117094039917
],
[
5.136814594268799,
15.523475646972656,
10.954604148864746
],
[
8.506179809570312,
0.23872286081314087,
18.65219497680664
],
[
8.506179809570312,
4.2580952644348145,
21.266868591308594
],
[
5.136814594268799,
6.673431396484375,
18.798622131347656
],
[
8.506179809570312,
9.088767051696777,
16.037521362304688
],
[
8.506179809570312,
13.108139991760254,
13.42284870147705
],
[
5.136814594268799,
15.523475646972656,
5.7252583503723145
],
[
8.506179809570312,
0.23872286081314087,
13.42284870147705
],
[
8.506179809570312,
4.2580952644348145,
16.037521362304688
],
[
5.136814594268799,
6.673431396484375,
13.569276809692383
],
[
8.506179809570312,
9.088767051696777,
10.808176040649414
],
[
8.506179809570312,
13.108139991760254,
8.193503379821777
],
[
5.923686504364014,
10.157707214355469,
18.13167953491211
],
[
6.1145100593566895,
9.124967575073242,
19.230512619018555
],
[
5.123953342437744,
10.817205429077148,
18.396989822387695
],
[
6.825399398803711,
10.720973014831543,
18.011072158813477
],
[
5.967734336853027,
8.144535064697266,
18.827882766723633
],
[
7.1057820320129395,
9.203591346740723,
19.6256046295166
],
[
5.404335975646973,
9.299823760986328,
20.01152229309082
],
[
5.610060691833496,
9.499732971191406,
16.913028717041016
]
] |
[
true,
true,
true
] |
C2H5Al96OTc24
|
Al96C2H5OTc24
|
A96B24C5D2E
|
[
"Al",
"C",
"H",
"O",
"Tc"
] |
[
0.75,
0.015625,
0.0390625,
0.0078125,
0.1875
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
43,
6,
6,
1,
1,
1,
1,
1,
8
] | 128
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_282352"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001659242422450564134480
|
1001659242422450564134480726382220953680226602480875840163538107661205428404759871765208001885898131605329321601158072923272279054818208117384478739949943
| 2025-04-16T17:59:53
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -1.215758
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1235648497482978411787996
|
12356484974829784117879966128886194971753758467248852763771092511281726824966477181260440714825794435323621318327316569638878816541585352617919220197910363
|
5225921427815989916827531735703101371804924427225419297262746810100143276014419572974380969812378847746762936896482437489051390727998574588364935769649935
|
[
[
9.269466400146484,
0,
1.7839096784591675
],
[
3.089822292327881,
17.5825138092041,
-1.7839096784591675
],
[
0,
0,
32.110374450683594
]
] |
[
[
10.299407958984375,
15.758509635925293,
13.808782577514648
],
[
4.119762897491455,
15.758509635925293,
10.240962982177734
],
[
7.209585189819336,
15.758509635925293,
12.024872779846191
],
[
1.0299407243728638,
1.8240032196044922,
12.024872779846191
],
[
4.119762897491455,
1.8240032196044922,
13.808782577514648
],
[
7.209585189819336,
1.8240032196044922,
12.024872779846191
],
[
10.299407958984375,
15.758509635925293,
17.376602172851562
],
[
4.119762897491455,
15.758509635925293,
13.808782577514648
],
[
7.209585189819336,
15.758509635925293,
15.592692375183105
],
[
1.0299407243728638,
1.8240032196044922,
15.592692375183105
],
[
4.119762897491455,
1.8240032196044922,
17.376602172851562
],
[
7.209585189819336,
1.8240032196044922,
15.592692375183105
],
[
10.299407958984375,
15.758509635925293,
20.944421768188477
],
[
4.119762897491455,
15.758509635925293,
17.376602172851562
],
[
7.209585189819336,
15.758509635925293,
19.160511016845703
],
[
1.0299407243728638,
1.8240032196044922,
19.160511016845703
],
[
4.119762897491455,
1.8240032196044922,
20.944421768188477
],
[
7.209585189819336,
1.8240032196044922,
19.160511016845703
],
[
0,
0,
13.808782577514648
],
[
3.089822292327881,
0,
12.024872779846191
],
[
6.179644584655762,
0,
13.808782577514648
],
[
0,
0,
17.376602172851562
],
[
3.089822292327881,
0,
15.592692375183105
],
[
6.179644584655762,
0,
17.376602172851562
],
[
0,
0,
20.944421768188477
],
[
3.089822292327881,
0,
19.160511016845703
],
[
6.179644584655762,
0,
20.944421768188477
],
[
5.664674282073975,
8.972845077514648,
19.686981201171875
],
[
5.664674282073975,
7.6157002449035645,
20.37149429321289
],
[
4.791016101837158,
9.51845645904541,
19.976686477661133
],
[
6.538331985473633,
9.51845645904541,
19.976686477661133
],
[
5.664674282073975,
6.842959880828857,
19.631378173828125
],
[
6.538331985473633,
7.524420261383057,
20.98246955871582
],
[
4.791016101837158,
7.524420261383057,
20.98246955871582
],
[
5.664674282073975,
8.792526245117188,
18.27847671508789
]
] |
[
true,
true,
true
] |
C2H5OTe18W9
|
C2H5OTe18W9
|
A18B9C5D2E
|
[
"C",
"H",
"O",
"Te",
"W"
] |
[
0.05714285714285714,
0.14285714285714285,
0.02857142857142857,
0.5142857142857142,
0.2571428571428571
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
74,
74,
74,
74,
74,
74,
74,
74,
74,
6,
6,
1,
1,
1,
1,
1,
8
] | 35
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp100k_73290",
"ocp_all_73290"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001622951657128840620556
|
10016229516571288406205567929939449082448055000633871030101644237506252974567002387177542156872960183473707898580391429367278980207642060855627477415894432
| 2025-04-16T22:04:30
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 3.342314
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1236700111122856977900861
|
12367001111228569779008610847331686060604387265739887827198143872456869790076574963223035048473988097190818168795959520747250089547906737693209361825458380
|
2610540389252194532275153391837334709661611246113038585357944405369951565655884438139891379459156282236489905174463554199454386905458971968673934651506548
|
[
[
13.67481803894043,
0,
-2.1159822940826416
],
[
-3.8913888931274414,
14.606110572814941,
3.833021879196167
],
[
0,
0,
46.66227722167969
]
] |
[
[
2.3663814067840576,
5.72585916519165,
27.06143569946289
],
[
2.6916065216064453,
0.9696980714797974,
21.692615509033203
],
[
4.712140083312988,
3.090761661529541,
30.9732608795166
],
[
5.12151575088501,
0.48197081685066223,
18.25932502746582
],
[
3.328824758529663,
2.0587167739868164,
26.125442504882812
],
[
5.454958438873291,
5.1729865074157715,
24.198524475097656
],
[
1.7547178268432617,
4.625450134277344,
22.699779510498047
],
[
3.6845905780792236,
6.89051628112793,
31.989099502563477
],
[
4.206846714019775,
4.1828155517578125,
19.113080978393555
],
[
-0.5206527709960938,
6.38453483581543,
29.53644561767578
],
[
-0.37361276149749756,
1.557952880859375,
24.351816177368164
],
[
0.42068690061569214,
13.028914451599121,
28.977947235107422
],
[
0.7459121942520142,
8.27275276184082,
23.609127044677734
],
[
2.7664456367492676,
10.393816947937012,
32.889774322509766
],
[
3.175821304321289,
7.7850260734558105,
20.17583656311035
],
[
1.3831301927566528,
9.361771583557129,
28.041954040527344
],
[
3.509263753890991,
12.476041793823242,
26.115034103393555
],
[
-0.1909765899181366,
11.928504943847656,
24.616291046142578
],
[
1.7388962507247925,
14.193571090698242,
33.905609130859375
],
[
2.2611522674560547,
11.485870361328125,
21.029592514038086
],
[
-2.4663472175598145,
13.687589645385742,
31.45295524597168
],
[
-2.3193070888519287,
8.861007690429688,
26.268327713012695
],
[
9.203790664672852,
5.72585916519165,
26.00344467163086
],
[
9.52901554107666,
0.9696980714797974,
20.634624481201172
],
[
11.549549102783203,
3.090761661529541,
29.91526985168457
],
[
11.958925247192383,
0.48197081685066223,
17.20133399963379
],
[
10.166234016418457,
2.0587167739868164,
25.06745147705078
],
[
12.292367935180664,
5.1729865074157715,
23.140533447265625
],
[
8.592126846313477,
4.625450134277344,
21.641788482666016
],
[
10.522000312805176,
6.89051628112793,
30.931108474731445
],
[
11.044256210327148,
4.1828155517578125,
18.055089950561523
],
[
6.316756725311279,
6.38453483581543,
28.478452682495117
],
[
6.463796615600586,
1.557952880859375,
23.293825149536133
],
[
7.258096218109131,
13.028914451599121,
27.91995620727539
],
[
7.583321571350098,
8.27275276184082,
22.551136016845703
],
[
9.60385513305664,
10.393816947937012,
31.8317813873291
],
[
10.013230323791504,
7.7850260734558105,
19.11784553527832
],
[
8.220539093017578,
9.361771583557129,
26.98396110534668
],
[
10.346673011779785,
12.476041793823242,
25.057043075561523
],
[
6.646432876586914,
11.928504943847656,
23.558300018310547
],
[
8.576305389404297,
14.193571090698242,
32.847618103027344
],
[
9.09856128692627,
11.485870361328125,
19.971599578857422
],
[
4.371062278747559,
13.687589645385742,
30.39496421813965
],
[
4.518102169036865,
8.861007690429688,
25.210336685180664
],
[
1.8372527360916138,
0.015449467115104198,
24.63079071044922
],
[
1.5773341655731201,
4.979034900665283,
29.322935104370117
],
[
4.470456123352051,
4.217589378356934,
27.114036560058594
],
[
2.8600564002990723,
1.6479942798614502,
19.29692840576172
],
[
-0.78760826587677,
3.013599157333374,
34.13301086425781
],
[
0.8369618654251099,
3.5876152515411377,
25.536462783813477
],
[
2.5888233184814453,
1.2189408540725708,
28.35605239868164
],
[
3.72836971282959,
0.6472503542900085,
31.70086097717285
],
[
-0.24435539543628693,
1.9226278066635132,
30.758583068847656
],
[
3.1845271587371826,
6.694734573364258,
23.95008087158203
],
[
5.536986351013184,
0.5946423411369324,
25.973257064819336
],
[
1.887965440750122,
5.353739261627197,
20.300111770629883
],
[
-1.7517855167388916,
6.631922721862793,
35.09560012817383
],
[
-0.5678236484527588,
6.013741970062256,
22.921445846557617
],
[
2.7128238677978516,
4.300337791442871,
32.6848030090332
],
[
-0.9282666444778442,
5.635024547576904,
31.91141128540039
],
[
4.163999080657959,
3.099489212036133,
23.0283260345459
],
[
0.434954971075058,
2.3610141277313232,
21.933063507080078
],
[
-0.10844164341688156,
7.318504333496094,
26.54730224609375
],
[
-0.368360310792923,
12.282090187072754,
31.23944664001465
],
[
2.524761915206909,
11.520644187927246,
29.030548095703125
],
[
0.9143620133399963,
8.951048851013184,
21.213438034057617
],
[
-2.733302593231201,
10.316654205322266,
36.04951858520508
],
[
-1.1087325811386108,
10.890669822692871,
27.452974319458008
],
[
0.6431289315223694,
8.521995544433594,
30.27256202697754
],
[
1.7826752662658691,
7.950305461883545,
33.61737060546875
],
[
-2.190049886703491,
9.225683212280273,
32.67509460449219
],
[
1.2388328313827515,
13.99778938293457,
25.866592407226562
],
[
3.591291904449463,
7.897697448730469,
27.889766693115234
],
[
-0.05772898346185684,
12.656794548034668,
22.216623306274414
],
[
-3.6974799633026123,
13.934977531433105,
37.01211166381836
],
[
-2.5135180950164795,
13.316797256469727,
24.83795738220215
],
[
0.7671293616294861,
11.603392601013184,
34.601314544677734
],
[
-2.8739609718322754,
12.938079833984375,
33.82792282104492
],
[
2.2183048725128174,
10.402544021606445,
24.94483757019043
],
[
-1.5107394456863403,
9.664069175720215,
23.84957504272461
],
[
8.674661636352539,
0.015449467115104198,
23.572799682617188
],
[
8.414743423461914,
4.979034900665283,
28.264944076538086
],
[
11.307865142822266,
4.217589378356934,
26.056045532226562
],
[
9.697465896606445,
1.6479942798614502,
18.238935470581055
],
[
6.049800872802734,
3.013599157333374,
33.07501983642578
],
[
7.674371242523193,
3.5876152515411377,
24.478471755981445
],
[
9.42623233795166,
1.2189408540725708,
27.29806137084961
],
[
10.565778732299805,
0.6472503542900085,
30.64286994934082
],
[
6.593053817749023,
1.9226278066635132,
29.700592041015625
],
[
10.021936416625977,
6.694734573364258,
22.89208984375
],
[
12.374395370483398,
0.5946423411369324,
24.915266036987305
],
[
8.725375175476074,
5.353739261627197,
19.24212074279785
],
[
5.085623741149902,
6.631922721862793,
34.0376091003418
],
[
6.269585609436035,
6.013741970062256,
21.863454818725586
],
[
9.550232887268066,
4.300337791442871,
31.626811981201172
],
[
5.90914249420166,
5.635024547576904,
30.85342025756836
],
[
11.001408576965332,
3.099489212036133,
21.970335006713867
],
[
7.272364139556885,
2.3610141277313232,
20.875072479248047
],
[
6.728967666625977,
7.318504333496094,
25.48931121826172
],
[
6.469048976898193,
12.282090187072754,
30.181453704833984
],
[
9.362171173095703,
11.520644187927246,
27.972557067871094
],
[
7.751771450042725,
8.951048851013184,
20.155447006225586
],
[
4.104106426239014,
10.316654205322266,
34.99152755737305
],
[
5.728676795959473,
10.890669822692871,
26.394983291625977
],
[
7.480538368225098,
8.521995544433594,
29.214570999145508
],
[
8.620084762573242,
7.950305461883545,
32.55937957763672
],
[
4.647359371185303,
9.225683212280273,
31.617103576660156
],
[
8.076242446899414,
13.99778938293457,
24.80860137939453
],
[
10.428701400756836,
7.897697448730469,
26.831775665283203
],
[
6.779680252075195,
12.656794548034668,
21.158632278442383
],
[
3.1399292945861816,
13.934977531433105,
35.95412063598633
],
[
4.3238911628723145,
13.316797256469727,
23.779966354370117
],
[
7.604538440704346,
11.603392601013184,
33.5433235168457
],
[
3.9634482860565186,
12.938079833984375,
32.76993179321289
],
[
9.055713653564453,
10.402544021606445,
23.8868465423584
],
[
5.326669692993164,
9.664069175720215,
22.791584014892578
],
[
-2.2408647537231445,
8.471446990966797,
35.582000732421875
],
[
-2.010780096054077,
8.082104682922363,
36.87520217895508
],
[
-1.839476227760315,
7.792230129241943,
37.8380241394043
]
] |
[
true,
true,
true
] |
HNOS72Sb44
|
HNOS72Sb44
|
A72B44CDE
|
[
"H",
"N",
"O",
"S",
"Sb"
] |
[
0.008403361344537815,
0.008403361344537815,
0.008403361344537815,
0.6050420168067226,
0.3697478991596639
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
8,
7,
1
] | 119
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_237278"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001647243766229772776616
|
10016472437662297727766167891789808150263906016346140296373988155985327046069264415569320332803139593627086195799443843958622093509568113470857071451192617
| 2025-04-16T17:32:57
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -3.854866
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1157325808964992070840174
|
11573258089649920708401745070500864092020727720338510987956347110979734244962011090246707358495703748106494131804612726558039124505528518275343827290288575
|
8294364384881431803160419440636178051966503601270964587746900773098621973913080707578459753586024846774671623212169399752313705949023592761743106601948210
|
[
[
15.492338180541992,
0,
3.8305819034576416
],
[
2.84140944480896,
10.702898979187012,
1.8057574033737183
],
[
0,
0,
39.89250946044922
]
] |
[
[
4.2350311279296875,
4.2811598777771,
15.783235549926758
],
[
7.049357891082764,
3.210869789123535,
17.69852638244629
],
[
0,
0,
19.61381721496582
],
[
2.1175155639648438,
2.14057993888855,
17.69852638244629
],
[
4.93184232711792,
1.070289969444275,
19.61381721496582
],
[
4.2350311279296875,
4.2811598777771,
22.431987762451172
],
[
7.049357891082764,
3.210869789123535,
24.347278594970703
],
[
0,
0,
26.262569427490234
],
[
2.1175155639648438,
2.14057993888855,
24.347278594970703
],
[
4.93184232711792,
1.070289969444275,
26.262569427490234
],
[
5.655735969543457,
9.632609367370605,
16.686113357543945
],
[
8.470062255859375,
8.5623197555542,
18.60140609741211
],
[
1.42070472240448,
5.351449489593506,
20.51669692993164
],
[
3.5382204055786133,
7.492029666900635,
18.60140609741211
],
[
6.3525471687316895,
6.42173957824707,
20.51669692993164
],
[
5.655735969543457,
9.632609367370605,
23.33486557006836
],
[
8.470062255859375,
8.5623197555542,
25.25015640258789
],
[
1.42070472240448,
5.351449489593506,
27.165447235107422
],
[
3.5382204055786133,
7.492029666900635,
25.25015640258789
],
[
6.3525471687316895,
6.42173957824707,
27.165447235107422
],
[
11.981200218200684,
4.2811598777771,
17.69852638244629
],
[
14.795526504516602,
3.210869789123535,
19.61381721496582
],
[
7.746169090270996,
0,
21.52910804748535
],
[
9.86368465423584,
2.14057993888855,
19.61381721496582
],
[
12.678010940551758,
1.070289969444275,
21.52910804748535
],
[
11.981200218200684,
4.2811598777771,
24.347278594970703
],
[
14.795526504516602,
3.210869789123535,
26.262569427490234
],
[
7.746169090270996,
0,
28.177860260009766
],
[
9.86368465423584,
2.14057993888855,
26.262569427490234
],
[
12.678010940551758,
1.070289969444275,
28.177860260009766
],
[
13.401905059814453,
9.632609367370605,
18.601404190063477
],
[
16.216232299804688,
8.5623197555542,
20.51669692993164
],
[
9.166873931884766,
5.351449489593506,
22.431987762451172
],
[
11.28438949584961,
7.492029666900635,
20.51669692993164
],
[
14.098715782165527,
6.42173957824707,
22.431987762451172
],
[
13.401905059814453,
9.632609367370605,
25.25015640258789
],
[
16.216232299804688,
8.5623197555542,
27.165447235107422
],
[
9.166873931884766,
5.351449489593506,
29.080738067626953
],
[
11.28438949584961,
7.492029666900635,
27.165447235107422
],
[
14.098715782165527,
6.42173957824707,
29.080738067626953
],
[
4.2350311279296875,
4.2811598777771,
19.10761070251465
],
[
7.049357891082764,
3.210869789123535,
21.02290153503418
],
[
0,
0,
16.28944206237793
],
[
2.1175155639648438,
2.14057993888855,
14.374151229858398
],
[
4.93184232711792,
1.070289969444275,
16.28944206237793
],
[
4.2350311279296875,
4.2811598777771,
25.756362915039062
],
[
7.049357891082764,
3.210869789123535,
27.671653747558594
],
[
0,
0,
22.938194274902344
],
[
2.1175155639648438,
2.14057993888855,
21.02290153503418
],
[
4.93184232711792,
1.070289969444275,
22.938194274902344
],
[
5.655735969543457,
9.632609367370605,
20.01049041748047
],
[
8.470062255859375,
8.5623197555542,
21.92578125
],
[
1.42070472240448,
5.351449489593506,
17.192319869995117
],
[
3.5382204055786133,
7.492029666900635,
15.277029037475586
],
[
6.3525471687316895,
6.42173957824707,
17.192319869995117
],
[
5.655735969543457,
9.632609367370605,
26.65924072265625
],
[
8.470062255859375,
8.5623197555542,
28.574533462524414
],
[
1.42070472240448,
5.351449489593506,
23.84107208251953
],
[
3.5382204055786133,
7.492029666900635,
21.92578125
],
[
6.3525471687316895,
6.42173957824707,
23.84107208251953
],
[
11.981200218200684,
4.2811598777771,
21.022903442382812
],
[
14.795526504516602,
3.210869789123535,
22.938194274902344
],
[
7.746169090270996,
0,
18.20473289489746
],
[
9.86368465423584,
2.14057993888855,
16.28944206237793
],
[
12.678010940551758,
1.070289969444275,
18.20473289489746
],
[
11.981200218200684,
4.2811598777771,
27.671653747558594
],
[
14.795526504516602,
3.210869789123535,
29.586944580078125
],
[
7.746169090270996,
0,
24.853485107421875
],
[
9.86368465423584,
2.14057993888855,
22.93819236755371
],
[
12.678010940551758,
1.070289969444275,
24.853485107421875
],
[
13.401905059814453,
9.632609367370605,
21.92578125
],
[
16.216232299804688,
8.5623197555542,
23.84107208251953
],
[
9.166873931884766,
5.351449489593506,
19.10761070251465
],
[
11.28438949584961,
7.492029666900635,
17.192319869995117
],
[
14.098715782165527,
6.42173957824707,
19.10761070251465
],
[
13.401905059814453,
9.632609367370605,
28.574533462524414
],
[
16.216232299804688,
8.5623197555542,
30.489824295043945
],
[
9.166873931884766,
5.351449489593506,
25.756362915039062
],
[
11.28438949584961,
7.492029666900635,
23.84107208251953
],
[
14.098715782165527,
6.42173957824707,
25.756362915039062
],
[
7.246956825256348,
3.616701602935791,
30.146923065185547
],
[
7.2683186531066895,
2.2019095420837402,
29.5916690826416
],
[
7.212402820587158,
3.775925397872925,
31.204444885253906
],
[
7.248802185058594,
1.3651939630508423,
30.25832176208496
],
[
7.272857666015625,
4.727108955383301,
29.262205123901367
]
] |
[
true,
true,
true
] |
C2H2In40OY40
|
C2H2In40OY40
|
A40B40C2D2E
|
[
"C",
"H",
"In",
"O",
"Y"
] |
[
0.023529411764705882,
0.023529411764705882,
0.47058823529411764,
0.011764705882352941,
0.47058823529411764
] |
[
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
39,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
49,
6,
6,
1,
1,
8
] | 85
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_106699"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001637693488231892490225
|
10016376934882318924902256098489146139665235237069102378446067573817774612160683099027512442347554149531197747975243409519332285816344458267932483720223029
| 2025-04-16T16:52:27
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 0.020343
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_5098285543483580623683454
|
5098285543483580623683454745442250376484294948142295570407665525937641648399006101049733913729241362416121170673720532449428848135304467236044074649983389
|
5475681036291382125586886832744235941092045499856589594860512625461386592015695149369543958623305777878026209446646167623482170354334036424716737435994055
|
[
[
11.361207962036133,
0,
-0.9998623728752136
],
[
-3.7751615047454834,
13.625789642333984,
-0.6679589748382568
],
[
0,
0,
31.60563087463379
]
] |
[
[
3.356238842010498,
4.920423984527588,
11.714336395263672
],
[
1.9197583198547363,
2.64945912361145,
12.965202331542969
],
[
0.4832777678966522,
0.3784942030906677,
14.216068267822266
],
[
2.839820384979248,
4.920423984527588,
14.633023262023926
],
[
1.4033397436141968,
2.64945912361145,
15.883890151977539
],
[
-0.03314082324504852,
0.3784942030906677,
17.134756088256836
],
[
2.323401927947998,
4.920423984527588,
17.551712036132812
],
[
0.8869212865829468,
2.64945912361145,
18.80257797241211
],
[
5.131044864654541,
0.3784942030906677,
19.553512573242188
],
[
1.4686580896377563,
11.733319282531738,
11.380356788635254
],
[
0.032177574932575226,
9.462353706359863,
12.63122272491455
],
[
-1.4043030738830566,
7.191389083862305,
13.882088661193848
],
[
0.9522395133972168,
11.733319282531738,
14.299044609069824
],
[
-0.4842410087585449,
9.462353706359863,
15.549910545349121
],
[
-1.9207216501235962,
7.191389083862305,
16.8007755279541
],
[
0.4358210563659668,
11.733319282531738,
17.217731475830078
],
[
-1.000659465789795,
9.462353706359863,
18.468597412109375
],
[
3.2434639930725098,
7.191389083862305,
19.219532012939453
],
[
9.036843299865723,
4.920423984527588,
11.214405059814453
],
[
7.600362300872803,
2.64945912361145,
12.46527099609375
],
[
6.163881778717041,
0.3784942030906677,
13.716136932373047
],
[
8.520423889160156,
4.920423984527588,
14.133092880249023
],
[
7.083943843841553,
2.64945912361145,
15.38395881652832
],
[
5.647463321685791,
0.3784942030906677,
16.634824752807617
],
[
8.004005432128906,
4.920423984527588,
17.051780700683594
],
[
6.567525386810303,
2.64945912361145,
18.30264663696289
],
[
10.81164836883545,
0.3784942030906677,
19.05358123779297
],
[
7.149261951446533,
11.733319282531738,
10.880425453186035
],
[
5.7127814292907715,
9.462353706359863,
12.131291389465332
],
[
4.27630090713501,
7.191389083862305,
13.382157325744629
],
[
6.632843494415283,
11.733319282531738,
13.799113273620605
],
[
5.1963629722595215,
9.462353706359863,
15.049979209899902
],
[
3.7598824501037598,
7.191389083862305,
16.300844192504883
],
[
6.116425037384033,
11.733319282531738,
16.71780014038086
],
[
4.6799445152282715,
9.462353706359863,
17.968666076660156
],
[
8.924067497253418,
7.191389083862305,
18.719600677490234
],
[
1.368725061416626,
6.812894821166992,
12.867705345153809
],
[
0.44866305589675903,
4.541929721832275,
11.199884414672852
],
[
4.69278621673584,
2.270965099334717,
11.95081901550293
],
[
0.8523065447807312,
6.812894821166992,
15.786393165588379
],
[
-0.06775552779436111,
4.541929721832275,
14.118571281433105
],
[
4.17636775970459,
2.270965099334717,
14.869505882263184
],
[
0.33588793873786926,
6.812894821166992,
18.705080032348633
],
[
-0.5841741561889648,
4.541929721832275,
17.03725814819336
],
[
3.65994930267334,
2.270965099334717,
17.788192749023438
],
[
3.256305694580078,
0,
13.201684951782227
],
[
-1.4389177560806274,
11.354825019836426,
10.865904808044434
],
[
2.8052055835723877,
9.083860397338867,
11.616839408874512
],
[
2.739887237548828,
0,
16.120372772216797
],
[
-1.955336332321167,
11.354825019836426,
13.784591674804688
],
[
2.2887871265411377,
9.083860397338867,
14.535526275634766
],
[
2.223468780517578,
0,
19.039058685302734
],
[
-2.471755027770996,
11.354825019836426,
16.703279495239258
],
[
1.7723685503005981,
9.083860397338867,
17.454214096069336
],
[
7.049328804016113,
6.812894821166992,
12.36777400970459
],
[
6.12926721572876,
4.541929721832275,
10.699953079223633
],
[
10.373390197753906,
2.270965099334717,
11.450887680053711
],
[
6.532910346984863,
6.812894821166992,
15.28646183013916
],
[
5.612848281860352,
4.541929721832275,
13.618639945983887
],
[
9.856971740722656,
2.270965099334717,
14.369574546813965
],
[
6.016491889953613,
6.812894821166992,
18.205148696899414
],
[
5.096429824829102,
4.541929721832275,
16.53732681274414
],
[
9.340553283691406,
2.270965099334717,
17.28826141357422
],
[
8.936909675598145,
0,
12.701753616333008
],
[
4.2416863441467285,
11.354825019836426,
10.365973472595215
],
[
8.485809326171875,
9.083860397338867,
11.116908073425293
],
[
8.420491218566895,
0,
15.620441436767578
],
[
3.7252676486968994,
11.354825019836426,
13.284660339355469
],
[
7.969390869140625,
9.083860397338867,
14.035595893859863
],
[
7.9040727615356445,
0,
18.53912925720215
],
[
3.2088491916656494,
11.354825019836426,
16.20334815979004
],
[
7.452972412109375,
9.083860397338867,
16.954282760620117
],
[
2.5554966926574707,
10.614168167114258,
19.56155776977539
],
[
2.224996328353882,
11.067289352416992,
18.14881134033203
],
[
2.5991532802581787,
9.545501708984375,
19.592304229736328
],
[
1.7977386713027954,
10.959674835205078,
20.233366012573242
],
[
4.6701836585998535,
11.517022132873535,
20.213520050048828
],
[
3.8119215965270996,
11.150591850280762,
19.948915481567383
]
] |
[
true,
true,
true
] |
C2H3Ag36Au36O
|
Ag36Au36C2H3O
|
A36B36C3D2E
|
[
"Ag",
"Au",
"C",
"H",
"O"
] |
[
0.46153846153846156,
0.46153846153846156,
0.02564102564102564,
0.038461538461538464,
0.01282051282051282
] |
[
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
79,
6,
6,
1,
1,
1,
8
] | 78
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_285113"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001690720344159114232379
|
1001690720344159114232379217905849412088574325889743755389939239193430210725400513176083360026565945436565010487751115866071980913397419048432463488325951
| 2025-04-16T21:22:14
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -2.832925
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_9736852264508867024128443
|
9736852264508867024128443138411364658072655435113693514162851235069656196437643617921633194425500624877676438557743843711372138064901744201149910832893247
|
2800399943661742937162497221153446974198013487329148941765117697397485250652578507587321797563203494568425902157526762222219429718613981432604771820054570
|
[
[
8.022660255432129,
0,
0
],
[
0,
15.197616577148438,
-2.8564326763153076
],
[
0,
0,
30.731069564819336
]
] |
[
[
1.0028325319290161,
5.84534215927124,
11.92216968536377
],
[
1.0028325319290161,
0.7794697880744934,
16.288877487182617
],
[
1.0028325319290161,
10.911214828491211,
17.799152374267578
],
[
3.008497476577759,
1.0797688961029053,
10.90817928314209
],
[
3.008497476577759,
11.21151351928711,
12.41845417022705
],
[
3.008497476577759,
6.145641326904297,
16.7851619720459
],
[
1.0028325319290161,
9.05197525024414,
10.520380973815918
],
[
1.0028325319290161,
3.9861035346984863,
14.887088775634766
],
[
1.0028325319290161,
14.11784839630127,
16.397363662719727
],
[
3.008497476577759,
4.286402225494385,
9.506390571594238
],
[
3.008497476577759,
14.418147087097168,
11.0166654586792
],
[
3.008497476577759,
9.352274894714355,
15.38337230682373
],
[
5.014162540435791,
5.84534215927124,
11.92216968536377
],
[
5.014162540435791,
0.7794697880744934,
16.288877487182617
],
[
5.014162540435791,
10.911214828491211,
17.799152374267578
],
[
7.019827365875244,
1.0797688961029053,
10.90817928314209
],
[
7.019827365875244,
11.21151351928711,
12.41845417022705
],
[
7.019827365875244,
6.145641326904297,
16.7851619720459
],
[
5.014162540435791,
9.05197525024414,
10.520380973815918
],
[
5.014162540435791,
3.9861035346984863,
14.887088775634766
],
[
5.014162540435791,
14.11784839630127,
16.397363662719727
],
[
7.019827365875244,
4.286402225494385,
9.506390571594238
],
[
7.019827365875244,
14.418147087097168,
11.0166654586792
],
[
7.019827365875244,
9.352274894714355,
15.38337230682373
],
[
3.008497476577759,
5.7166666984558105,
14.034220695495605
],
[
3.008497476577759,
0.6507941484451294,
18.400928497314453
],
[
3.008497476577759,
10.782538414001465,
9.667512893676758
],
[
3.008497476577759,
6.944035053253174,
10.336261749267578
],
[
3.008497476577759,
1.8781625032424927,
14.70296859741211
],
[
3.008497476577759,
12.009906768798828,
16.21324348449707
],
[
1.0028325319290161,
4.415078163146973,
17.638029098510742
],
[
1.0028325319290161,
14.546822547912598,
8.904614448547363
],
[
1.0028325319290161,
9.480950355529785,
13.271322250366211
],
[
1.0028325319290161,
3.1877098083496094,
11.092299461364746
],
[
1.0028325319290161,
13.319454193115234,
12.602574348449707
],
[
1.0028325319290161,
8.253582000732422,
16.969282150268555
],
[
7.019827365875244,
5.7166666984558105,
14.034220695495605
],
[
7.019827365875244,
0.6507941484451294,
18.400928497314453
],
[
7.019827365875244,
10.782538414001465,
9.667512893676758
],
[
7.019827365875244,
6.944035053253174,
10.336261749267578
],
[
7.019827365875244,
1.8781625032424927,
14.70296859741211
],
[
7.019827365875244,
12.009906768798828,
16.21324348449707
],
[
5.014162540435791,
4.415078163146973,
17.638029098510742
],
[
5.014162540435791,
14.546822547912598,
8.904614448547363
],
[
5.014162540435791,
9.480950355529785,
13.271322250366211
],
[
5.014162540435791,
3.1877098083496094,
11.092299461364746
],
[
5.014162540435791,
13.319454193115234,
12.602574348449707
],
[
5.014162540435791,
8.253582000732422,
16.969282150268555
],
[
3.008497476577759,
8.002875328063965,
12.642582893371582
],
[
3.008497476577759,
2.9370028972625732,
17.00929069519043
],
[
3.008497476577759,
13.068747520446777,
8.27587604522705
],
[
3.008497476577759,
3.591658115386963,
12.646919250488281
],
[
3.008497476577759,
13.723402976989746,
14.157194137573242
],
[
3.008497476577759,
8.657530784606934,
18.523900985717773
],
[
1.0028325319290161,
6.54008674621582,
19.025331497192383
],
[
1.0028325319290161,
1.4742143154144287,
13.148348808288574
],
[
1.0028325319290161,
11.605958938598633,
14.658622741699219
],
[
1.0028325319290161,
2.1288692951202393,
19.029666900634766
],
[
1.0028325319290161,
12.260614395141602,
10.296252250671387
],
[
1.0028325319290161,
7.194741725921631,
14.662959098815918
],
[
7.019827365875244,
8.002875328063965,
12.642582893371582
],
[
7.019827365875244,
2.9370028972625732,
17.00929069519043
],
[
7.019827365875244,
13.068747520446777,
8.27587604522705
],
[
7.019827365875244,
3.591658115386963,
12.646919250488281
],
[
7.019827365875244,
13.723402976989746,
14.157194137573242
],
[
7.019827365875244,
8.657530784606934,
18.523900985717773
],
[
5.014162540435791,
6.54008674621582,
19.025331497192383
],
[
5.014162540435791,
1.4742143154144287,
13.148348808288574
],
[
5.014162540435791,
11.605958938598633,
14.658622741699219
],
[
5.014162540435791,
2.1288692951202393,
19.029666900634766
],
[
5.014162540435791,
12.260614395141602,
10.296252250671387
],
[
5.014162540435791,
7.194741725921631,
14.662959098815918
],
[
1.0028325319290161,
6.740579128265381,
21.135828018188477
],
[
1.0028325319290161,
8.122912406921387,
21.76793098449707
],
[
1.0028325319290161,
4.793068885803223,
22.521217346191406
],
[
1.0028325319290161,
8.02773380279541,
22.833690643310547
],
[
0.12917453050613403,
8.657017707824707,
21.457523345947266
],
[
1.8764904737472534,
8.657017707824707,
21.457523345947266
],
[
1.0028325319290161,
5.5834808349609375,
21.958946228027344
]
] |
[
true,
true,
true
] |
C2H4Ge24Hf24OPt24
|
C2Ge24H4Hf24OPt24
|
A24B24C24D4E2F
|
[
"C",
"Ge",
"H",
"Hf",
"O",
"Pt"
] |
[
0.02531645569620253,
0.3037974683544304,
0.05063291139240506,
0.3037974683544304,
0.012658227848101266,
0.3037974683544304
] |
[
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
6,
6,
1,
1,
1,
1,
8
] | 79
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp_all_166989"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001685821352710284712882
|
10016858213527102847128825032249958873790398023684327119232416941707193888049683991000423344091553918594475065158719493366433844058224909975640356930573926
| 2025-04-16T18:48:00
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 2.414123
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4737530722853937632277452
|
473753072285393763227745260151216108332024976258889702856943737110181165127269623043950971164248668031654921204243180731453517085637764321208499605230231
|
8618943511483189661107941019500457329570961708887153898968014166149374900084421362767864244209025358198002016376338302618546083420648368271939234091431894
|
[
[
15.638535499572754,
0,
0
],
[
0,
13.81876277923584,
-6.006160736083984
],
[
0,
0,
36.627685546875
]
] |
[
[
0,
5.757818222045898,
17.032197952270508
],
[
3.9096338748931885,
2.3031272888183594,
18.53373908996582
],
[
2.7936177253723145,
0.6458131074905396,
22.308012008666992
],
[
6.703251361846924,
0.5057504177093506,
23.586544036865234
],
[
5.0256500244140625,
3.9604413509368896,
22.085002899169922
],
[
1.1160162687301636,
4.100503921508789,
20.806472778320312
],
[
0,
5.757818222045898,
9.706661224365234
],
[
3.9096338748931885,
2.3031272888183594,
11.20820140838623
],
[
2.7936177253723145,
0.6458131074905396,
14.982475280761719
],
[
6.703251361846924,
0.5057504177093506,
16.26100730895996
],
[
5.0256500244140625,
3.9604413509368896,
14.759466171264648
],
[
1.1160162687301636,
4.100503921508789,
13.480935096740723
],
[
0,
12.667200088500977,
14.029118537902832
],
[
3.9096338748931885,
9.212509155273438,
15.530658721923828
],
[
2.7936177253723145,
7.555194854736328,
19.304931640625
],
[
6.703251361846924,
7.41513204574585,
20.583463668823242
],
[
5.0256500244140625,
10.86982250213623,
19.08192253112793
],
[
1.1160162687301636,
11.009885787963867,
17.80339241027832
],
[
0,
12.667200088500977,
6.7035813331604
],
[
3.9096338748931885,
9.212509155273438,
8.205121040344238
],
[
2.7936177253723145,
7.555194854736328,
11.979394912719727
],
[
6.703251361846924,
7.41513204574585,
13.257925987243652
],
[
5.0256500244140625,
10.86982250213623,
11.756385803222656
],
[
1.1160162687301636,
11.009885787963867,
10.47785472869873
],
[
7.819267749786377,
5.757818222045898,
17.032197952270508
],
[
11.728901863098145,
2.3031272888183594,
18.53373908996582
],
[
10.612885475158691,
0.6458131074905396,
22.308012008666992
],
[
14.5225191116333,
0.5057504177093506,
23.586544036865234
],
[
12.844918251037598,
3.9604413509368896,
22.085002899169922
],
[
8.935283660888672,
4.100503921508789,
20.806472778320312
],
[
7.819267749786377,
5.757818222045898,
9.706661224365234
],
[
11.728901863098145,
2.3031272888183594,
11.20820140838623
],
[
10.612885475158691,
0.6458131074905396,
14.982475280761719
],
[
14.5225191116333,
0.5057504177093506,
16.26100730895996
],
[
12.844918251037598,
3.9604413509368896,
14.759466171264648
],
[
8.935283660888672,
4.100503921508789,
13.480935096740723
],
[
7.819267749786377,
12.667200088500977,
14.029118537902832
],
[
11.728901863098145,
9.212509155273438,
15.530658721923828
],
[
10.612885475158691,
7.555194854736328,
19.304931640625
],
[
14.5225191116333,
7.41513204574585,
20.583463668823242
],
[
12.844918251037598,
10.86982250213623,
19.08192253112793
],
[
8.935283660888672,
11.009885787963867,
17.80339241027832
],
[
7.819267749786377,
12.667200088500977,
6.7035813331604
],
[
11.728901863098145,
9.212509155273438,
8.205121040344238
],
[
10.612885475158691,
7.555194854736328,
11.979394912719727
],
[
14.5225191116333,
7.41513204574585,
13.257925987243652
],
[
12.844918251037598,
10.86982250213623,
11.756385803222656
],
[
8.935283660888672,
11.009885787963867,
10.47785472869873
],
[
5.852694511413574,
2.9743573665618896,
24.47014808654785
],
[
5.862651824951172,
2.346539258956909,
23.085899353027344
],
[
5.848929405212402,
2.2029266357421875,
25.211620330810547
],
[
4.977434158325195,
3.5797977447509766,
24.58087921142578
],
[
7.800468921661377,
4.332222938537598,
24.74304962158203
],
[
7.009949684143066,
3.7811226844787598,
24.63228988647461
]
] |
[
true,
true,
true
] |
C2H3Hg48O
|
C2H3Hg48O
|
A48B3C2D
|
[
"C",
"H",
"Hg",
"O"
] |
[
0.037037037037037035,
0.05555555555555555,
0.8888888888888888,
0.018518518518518517
] |
[
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
80,
6,
6,
1,
1,
1,
8
] | 54
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp_all_102272"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001684123725010510719437
|
10016841237250105107194373378351184709947452584403893341951514320828318612326897534716939315852804607151931276790928737186293539581475932539099126723940708
| 2025-04-16T16:56:41
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -1.803585
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1154555183320244745481126
|
11545551833202447454811262904770833169482246660533206230680394255199732122352947780067583402554139241496843512038318024791006747177204096670753552312942634
|
7307484368447845180037363237217744241824615288787073430944392498242163255821260341792386788669078189452489136597608179888758522559938395426375767477518264
|
[
[
8.325592994689941,
0,
0
],
[
0,
17.6612491607666,
5.887083053588867
],
[
0,
0,
35.3224983215332
]
] |
[
[
2.0813982486724854,
5.2756147384643555,
20.946855545043945
],
[
2.0813982486724854,
11.162697792053223,
26.833938598632812
],
[
2.0813982486724854,
17.049781799316406,
20.946855545043945
],
[
6.244194507598877,
8.219156265258789,
23.890396118164062
],
[
6.244194507598877,
14.106239318847656,
18.003313064575195
],
[
6.244194507598877,
2.332073211669922,
18.003313064575195
],
[
6.244194507598877,
2.332073211669922,
23.890396118164062
],
[
6.244194507598877,
8.219156265258789,
18.003313064575195
],
[
6.244194507598877,
14.106239318847656,
23.890396118164062
],
[
6.244194507598877,
5.2756147384643555,
20.946855545043945
],
[
6.244194507598877,
11.162697792053223,
26.833938598632812
],
[
6.244194507598877,
17.049781799316406,
20.946855545043945
],
[
6.244194507598877,
5.2756147384643555,
15.059772491455078
],
[
6.244194507598877,
11.162697792053223,
20.946855545043945
],
[
6.244194507598877,
17.049781799316406,
26.833938598632812
],
[
2.0813982486724854,
2.332073211669922,
23.890396118164062
],
[
2.0813982486724854,
8.219156265258789,
18.003313064575195
],
[
2.0813982486724854,
14.106239318847656,
23.890396118164062
],
[
2.0813982486724854,
8.219156265258789,
23.890396118164062
],
[
2.0813982486724854,
14.106239318847656,
18.003313064575195
],
[
2.0813982486724854,
2.332073211669922,
18.003313064575195
],
[
2.0813982486724854,
5.2756147384643555,
15.059772491455078
],
[
2.0813982486724854,
11.162697792053223,
20.946855545043945
],
[
2.0813982486724854,
17.049781799316406,
26.833938598632812
],
[
7.060230731964111,
9.153983116149902,
21.881681442260742
],
[
7.060230731964111,
15.04106616973877,
27.76876449584961
],
[
7.060230731964111,
3.2669003009796143,
15.994599342346191
],
[
1.3220449686050415,
6.170361042022705,
22.995651245117188
],
[
1.3220449686050415,
12.05744457244873,
17.10856819152832
],
[
1.3220449686050415,
0.2832777798175812,
17.108566284179688
],
[
5.428158283233643,
3.2669003009796143,
21.881681442260742
],
[
5.428158283233643,
9.153983116149902,
15.994598388671875
],
[
5.428158283233643,
15.04106616973877,
21.881681442260742
],
[
7.060230731964111,
7.284329414367676,
20.012027740478516
],
[
7.060230731964111,
13.171412467956543,
25.899110794067383
],
[
7.060230731964111,
1.3972464799880981,
14.124944686889648
],
[
5.484841346740723,
4.380868911743164,
18.898059844970703
],
[
5.484841346740723,
10.267951965332031,
24.78514289855957
],
[
5.484841346740723,
16.1550350189209,
18.898059844970703
],
[
0,
2.291992425918579,
22.77642822265625
],
[
0,
8.179075241088867,
16.889345169067383
],
[
0,
14.066158294677734,
22.77642822265625
],
[
4.162796497344971,
2.3721542358398438,
13.230198860168457
],
[
4.162796497344971,
8.259237289428711,
19.11728286743164
],
[
4.162796497344971,
14.146320343017578,
25.004365921020508
],
[
4.162796497344971,
6.389583587646484,
20.986936569213867
],
[
4.162796497344971,
12.276666641235352,
26.874019622802734
],
[
4.162796497344971,
0.5025003552436829,
15.099852561950684
],
[
7.003547668457031,
6.170361042022705,
22.995651245117188
],
[
7.003547668457031,
12.05744457244873,
17.10856819152832
],
[
7.003547668457031,
0.2832777798175812,
17.108566284179688
],
[
5.428158283233643,
7.284329414367676,
14.124944686889648
],
[
5.428158283233643,
13.171412467956543,
20.012027740478516
],
[
5.428158283233643,
1.3972464799880981,
20.012027740478516
],
[
2.8407514095306396,
4.380868911743164,
18.898059844970703
],
[
2.8407514095306396,
10.267951965332031,
24.78514289855957
],
[
2.8407514095306396,
16.1550350189209,
18.898059844970703
],
[
0,
4.161646366119385,
20.906774520874023
],
[
0,
10.04872989654541,
15.019691467285156
],
[
0,
15.935812950134277,
20.906774520874023
],
[
2.8974344730377197,
3.2669003009796143,
21.881681442260742
],
[
2.8974344730377197,
9.153983116149902,
15.994598388671875
],
[
2.8974344730377197,
15.04106616973877,
21.881681442260742
],
[
5.484841346740723,
0.2832777798175812,
22.995651245117188
],
[
5.484841346740723,
6.170361042022705,
17.10856819152832
],
[
5.484841346740723,
12.05744457244873,
22.995651245117188
],
[
1.265362024307251,
9.153983116149902,
21.881681442260742
],
[
1.265362024307251,
15.04106616973877,
27.76876449584961
],
[
1.265362024307251,
3.2669003009796143,
15.994599342346191
],
[
2.8974344730377197,
7.284329414367676,
14.124944686889648
],
[
2.8974344730377197,
13.171412467956543,
20.012027740478516
],
[
2.8974344730377197,
1.3972464799880981,
20.012027740478516
],
[
1.3220449686050415,
4.380868911743164,
24.78514289855957
],
[
1.3220449686050415,
10.267951965332031,
18.898059844970703
],
[
1.3220449686050415,
16.1550350189209,
24.78514289855957
],
[
4.162796497344971,
8.179075241088867,
22.77642822265625
],
[
4.162796497344971,
14.066158294677734,
16.889345169067383
],
[
4.162796497344971,
2.291992425918579,
16.889345169067383
],
[
0,
8.259237289428711,
25.004365921020508
],
[
0,
14.146320343017578,
19.11728286743164
],
[
0,
2.3721542358398438,
19.11728286743164
],
[
0,
6.389583587646484,
15.099852561950684
],
[
0,
12.276666641235352,
20.986936569213867
],
[
0,
0.5025003552436829,
20.986936569213867
],
[
2.8407514095306396,
0.2832777798175812,
22.995651245117188
],
[
2.8407514095306396,
6.170361042022705,
17.10856819152832
],
[
2.8407514095306396,
12.05744457244873,
22.995651245117188
],
[
1.265362024307251,
7.284329414367676,
20.012027740478516
],
[
1.265362024307251,
13.171412467956543,
25.899110794067383
],
[
1.265362024307251,
1.3972464799880981,
14.124944686889648
],
[
7.003547668457031,
4.380868911743164,
24.78514289855957
],
[
7.003547668457031,
10.267951965332031,
18.898059844970703
],
[
7.003547668457031,
16.1550350189209,
24.78514289855957
],
[
4.162796497344971,
4.161646366119385,
15.01969051361084
],
[
4.162796497344971,
10.04872989654541,
20.906774520874023
],
[
4.162796497344971,
15.935812950134277,
26.79385757446289
],
[
1.8647269010543823,
7.707519054412842,
27.034090042114258
],
[
1.470320224761963,
7.258513927459717,
25.636507034301758
],
[
3.7081403732299805,
9.22218132019043,
26.89364242553711
],
[
2.1469435691833496,
6.855198860168457,
27.61615753173828
],
[
1.0348410606384277,
8.197784423828125,
27.4986629486084
],
[
0.8820439577102661,
6.459285736083984,
26.036588668823242
],
[
2.9599769115448,
8.607443809509277,
26.95064353942871
],
[
2.610374927520752,
6.415843963623047,
25.555374145507812
]
] |
[
true,
true,
true
] |
C2H4As72Co24O2
|
As36CCo12H2O
|
A36B12C2DE
|
[
"As",
"C",
"Co",
"H",
"O"
] |
[
0.6923076923076923,
0.019230769230769232,
0.23076923076923078,
0.038461538461538464,
0.019230769230769232
] |
[
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
33,
6,
6,
1,
1,
1,
1,
8,
8
] | 104
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_166004"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001674481891241395739556
|
10016744818912413957395563546882977070524604847104350198902399767417060051004506596474655646748583274508717056746187601372974019502898312446162852786278481
| 2025-04-16T18:13:42
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -5.943922
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6929860492108317624315196
|
6929860492108317624315196509812201711085034790486959427428412007740266615353337331580462274860133157776786433645636843345625088055302669736077892332375703
|
11868011769676766425433645871703226673300624671898248988985067809219879932810076531587458132692073000904742090994870634072640005649470773839085917037616828
|
[
[
15.173070907592773,
0,
0
],
[
0,
9.255486488342285,
-0.8180771470069885
],
[
0,
0,
35.17731857299805
]
] |
[
[
1.8966338634490967,
3.904658555984497,
19.99176025390625
],
[
5.689901828765869,
6.796998023986816,
17.53752899169922
],
[
1.8966338634490967,
0.4338509440422058,
15.901374816894531
],
[
5.689901828765869,
3.32619047164917,
13.4471435546875
],
[
1.8966338634490967,
2.169254779815674,
17.94656753540039
],
[
5.689901828765869,
5.061594486236572,
15.49233627319336
],
[
1.8966338634490967,
7.9539337158203125,
13.038105010986328
],
[
5.689901828765869,
8.532402038574219,
19.582721710205078
],
[
6.638218879699707,
5.495445251464844,
20.400798797607422
],
[
2.8449509143829346,
8.387784957885742,
17.94656753540039
],
[
6.638218879699707,
2.0246376991271973,
16.310413360595703
],
[
2.8449509143829346,
4.916977405548096,
13.856182098388672
],
[
0.9483169317245483,
6.941615104675293,
19.173683166503906
],
[
4.741584777832031,
0.5784679055213928,
17.53752899169922
],
[
0.9483169317245483,
3.4708075523376465,
15.083297729492188
],
[
4.741584777832031,
4.0492753982543945,
21.627914428710938
],
[
4.741584777832031,
3.7600414752960205,
18.355606079101562
],
[
0.9483169317245483,
6.65238094329834,
15.901374816894531
],
[
4.741584777832031,
0.2892339527606964,
14.265220642089844
],
[
0.9483169317245483,
0.8677018880844116,
20.809837341308594
],
[
6.638218879699707,
2.3138716220855713,
19.582721710205078
],
[
2.8449509143829346,
5.206211090087891,
17.128490447998047
],
[
6.638218879699707,
8.098550796508789,
14.674259185791016
],
[
2.8449509143829346,
8.677019119262695,
21.218875885009766
],
[
9.483169555664062,
3.904658555984497,
19.99176025390625
],
[
13.276437759399414,
6.796998023986816,
17.53752899169922
],
[
9.483169555664062,
0.4338509440422058,
15.901374816894531
],
[
13.276437759399414,
3.32619047164917,
13.4471435546875
],
[
9.483169555664062,
2.169254779815674,
17.94656753540039
],
[
13.276437759399414,
5.061594486236572,
15.49233627319336
],
[
9.483169555664062,
7.9539337158203125,
13.038105010986328
],
[
13.276437759399414,
8.532402038574219,
19.582721710205078
],
[
14.224754333496094,
5.495445251464844,
20.400798797607422
],
[
10.431486129760742,
8.387784957885742,
17.94656753540039
],
[
14.224754333496094,
2.0246376991271973,
16.310413360595703
],
[
10.431486129760742,
4.916977405548096,
13.856182098388672
],
[
8.534852981567383,
6.941615104675293,
19.173683166503906
],
[
12.328120231628418,
0.5784679055213928,
17.53752899169922
],
[
8.534852981567383,
3.4708075523376465,
15.083297729492188
],
[
12.328120231628418,
4.0492753982543945,
21.627914428710938
],
[
12.328120231628418,
3.7600414752960205,
18.355606079101562
],
[
8.534852981567383,
6.65238094329834,
15.901374816894531
],
[
12.328120231628418,
0.2892339527606964,
14.265220642089844
],
[
8.534852981567383,
0.8677018880844116,
20.809837341308594
],
[
14.224754333496094,
2.3138716220855713,
19.582721710205078
],
[
10.431486129760742,
5.206211090087891,
17.128490447998047
],
[
14.224754333496094,
8.098550796508789,
14.674259185791016
],
[
10.431486129760742,
8.677019119262695,
21.218875885009766
],
[
0,
5.64006233215332,
13.242624282836914
],
[
3.7932677268981934,
6.218530178070068,
19.787240982055664
],
[
0,
9.110869407653809,
17.333009719848633
],
[
3.7932677268981934,
2.747722625732422,
15.696855545043945
],
[
0,
4.483126163482666,
17.742048263549805
],
[
3.7932677268981934,
7.3754658699035645,
15.287817001342773
],
[
0,
1.0123188495635986,
13.651662826538086
],
[
3.7932677268981934,
1.5907868146896362,
20.196279525756836
],
[
7.586535453796387,
5.64006233215332,
13.242624282836914
],
[
11.379803657531738,
6.218530178070068,
19.787240982055664
],
[
7.586535453796387,
9.110869407653809,
17.333009719848633
],
[
11.379803657531738,
2.747722625732422,
15.696855545043945
],
[
7.586535453796387,
4.483126163482666,
17.742048263549805
],
[
11.379803657531738,
7.3754658699035645,
15.287817001342773
],
[
7.586535453796387,
1.0123188495635986,
13.651662826538086
],
[
11.379803657531738,
1.5907868146896362,
20.196279525756836
],
[
10.22590160369873,
2.602987051010132,
21.78058624267578
],
[
10.129300117492676,
4.036542892456055,
22.27655601501465
],
[
9.300176620483398,
2.098836660385132,
21.964338302612305
],
[
11.98924446105957,
1.4772472381591797,
22.936195373535156
],
[
9.925005912780762,
4.037548065185547,
23.326871871948242
],
[
9.339861869812012,
4.5405049324035645,
21.7591495513916
],
[
11.055033683776855,
4.54066276550293,
22.092763900756836
],
[
11.273577690124512,
1.9341374635696411,
22.467182159423828
]
] |
[
true,
true,
true
] |
C2H5Nb48OSn16
|
C2H5Nb48OSn16
|
A48B16C5D2E
|
[
"C",
"H",
"Nb",
"O",
"Sn"
] |
[
0.027777777777777776,
0.06944444444444445,
0.6666666666666666,
0.013888888888888888,
0.2222222222222222
] |
[
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
41,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
6,
6,
1,
1,
1,
1,
1,
8
] | 72
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_420348"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001618828999566082154619
|
10016188289995660821546197102947200760704786336501090019954279933154946607105604717980659912158812686534755372626737426417274722918124245527125604211197768
| 2025-04-16T21:13:40
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -4.182954
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7231835222669287638141573
|
7231835222669287638141573466090269816561393585676207919638608866107728117259724906160053400519828736556661020466505577017728952502408837936335234049263759
|
6662667817775543811168688944834160083577697196732038901710609523265413339452797693055314614316667868350825243923307922877104340226087656345973842149197470
|
[
[
8.320758819580078,
0,
0.023235369473695755
],
[
0,
10.433551788330078,
0
],
[
0,
0,
36.89474868774414
]
] |
[
[
3.1814053058624268,
3.3719146251678467,
19.708656311035156
],
[
3.1306393146514893,
0.7635267972946167,
14.86444091796875
],
[
3.1288881301879883,
4.794915676116943,
22.079069137573242
],
[
3.1607553958892822,
2.0271434783935547,
17.341760635375977
],
[
3.1288881301879883,
1.9489140510559082,
22.079069137573242
],
[
3.1607553958892822,
4.716685771942139,
17.341760635375977
],
[
1.0297399759292603,
0.7635267972946167,
21.40013313293457
],
[
0.9789738655090332,
3.3719146251678467,
16.55591583251953
],
[
0.9996238946914673,
4.716685771942139,
18.92281150817871
],
[
1.0314910411834717,
1.9489140510559082,
23.409191131591797
],
[
0.9996238946914673,
2.0271434783935547,
18.92281150817871
],
[
1.0314910411834717,
4.794915676116943,
23.409191131591797
],
[
3.1814053058624268,
8.588690757751465,
19.708656311035156
],
[
3.1306393146514893,
5.980302810668945,
14.86444091796875
],
[
3.1288881301879883,
10.011691093444824,
22.079069137573242
],
[
3.1607553958892822,
7.243919372558594,
17.341760635375977
],
[
3.1288881301879883,
7.165689945220947,
22.079069137573242
],
[
3.1607553958892822,
9.933462142944336,
17.341760635375977
],
[
1.0297399759292603,
5.980302810668945,
21.40013313293457
],
[
0.9789738655090332,
8.588690757751465,
16.55591583251953
],
[
0.9996238946914673,
9.933462142944336,
18.92281150817871
],
[
1.0314910411834717,
7.165689945220947,
23.409191131591797
],
[
0.9996238946914673,
7.243919372558594,
18.92281150817871
],
[
1.0314910411834717,
10.011691093444824,
23.409191131591797
],
[
7.341784477233887,
3.3719146251678467,
19.720273971557617
],
[
7.291018486022949,
0.7635267972946167,
14.876058578491211
],
[
7.289267539978027,
4.794915676116943,
22.090686798095703
],
[
7.321134567260742,
2.0271434783935547,
17.353378295898438
],
[
7.289267539978027,
1.9489140510559082,
22.090686798095703
],
[
7.321134567260742,
4.716685771942139,
17.353378295898438
],
[
5.19011926651001,
0.7635267972946167,
21.41175079345703
],
[
5.139353275299072,
3.3719146251678467,
16.567533493041992
],
[
5.160003185272217,
4.716685771942139,
18.934429168701172
],
[
5.191870212554932,
1.9489140510559082,
23.420808792114258
],
[
5.160003185272217,
2.0271434783935547,
18.934429168701172
],
[
5.191870212554932,
4.794915676116943,
23.420808792114258
],
[
7.341784477233887,
8.588690757751465,
19.720273971557617
],
[
7.291018486022949,
5.980302810668945,
14.876058578491211
],
[
7.289267539978027,
10.011691093444824,
22.090686798095703
],
[
7.321134567260742,
7.243919372558594,
17.353378295898438
],
[
7.289267539978027,
7.165689945220947,
22.090686798095703
],
[
7.321134567260742,
9.933462142944336,
17.353378295898438
],
[
5.19011926651001,
5.980302810668945,
21.41175079345703
],
[
5.139353275299072,
8.588690757751465,
16.567533493041992
],
[
5.160003185272217,
9.933462142944336,
18.934429168701172
],
[
5.191870212554932,
7.165689945220947,
23.420808792114258
],
[
5.160003185272217,
7.243919372558594,
18.934429168701172
],
[
5.191870212554932,
10.011691093444824,
23.420808792114258
],
[
3.1046433448791504,
0.7635267972946167,
19.77177619934082
],
[
3.110342264175415,
3.3719146251678467,
14.984869003295898
],
[
1.0500370264053345,
3.3719146251678467,
21.27970314025879
],
[
1.05573570728302,
0.7635267972946167,
16.4927978515625
],
[
3.1046433448791504,
5.980302810668945,
19.77177619934082
],
[
3.110342264175415,
8.588690757751465,
14.984869003295898
],
[
1.0500370264053345,
8.588690757751465,
21.27970314025879
],
[
1.05573570728302,
5.980302810668945,
16.4927978515625
],
[
7.2650227546691895,
0.7635267972946167,
19.78339385986328
],
[
7.270721435546875,
3.3719146251678467,
14.99648666381836
],
[
5.210416316986084,
3.3719146251678467,
21.29132080078125
],
[
5.2161149978637695,
0.7635267972946167,
16.50441551208496
],
[
7.2650227546691895,
5.980302810668945,
19.78339385986328
],
[
7.270721435546875,
8.588690757751465,
14.99648666381836
],
[
5.210416316986084,
8.588690757751465,
21.29132080078125
],
[
5.2161149978637695,
5.980302810668945,
16.50441551208496
],
[
2.0801897048950195,
3.3719146251678467,
18.132286071777344
],
[
2.0801897048950195,
8.588690757751465,
18.132286071777344
],
[
6.2405686378479,
3.3719146251678467,
18.143903732299805
],
[
6.2405686378479,
8.588690757751465,
18.143903732299805
],
[
3.06294322013855,
7.296661376953125,
24.293781280517578
],
[
2.655917167663574,
5.980302810668945,
23.65196418762207
],
[
3.295912027359009,
3.9105019569396973,
24.6611385345459
],
[
3.635993003845215,
7.296661376953125,
25.1973934173584
],
[
2.682695150375366,
8.52641773223877,
23.694189071655273
],
[
3.0361649990081787,
4.750546455383301,
24.251556396484375
]
] |
[
true,
true,
true
] |
C2H2Mn48N4O2Pt16
|
CHMn24N2OPt8
|
A24B8C2DEF
|
[
"C",
"H",
"Mn",
"N",
"O",
"Pt"
] |
[
0.02702702702702703,
0.02702702702702703,
0.6486486486486487,
0.05405405405405406,
0.02702702702702703,
0.21621621621621623
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
7,
7,
7,
7,
6,
6,
1,
1,
8,
8
] | 74
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp_all_316077"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001639898285739312357529
|
10016398982857393123575291959325093545274758983776262521834235599370848967738376449496896981388967887025788421292855227550560772462679302659524995141806476
| 2025-04-16T17:43:28
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -1.28164
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1315562822153788121999885
|
13155628221537881219998853557461083457322364115947103628690775408360857006888023798631822480441180427559301676966328738267813491903910895015274254765985358
|
9844164747572459477569562122899949995405423056504305571504680875245194232828433319660478225910956654626394445714950752035645105057857954354091652262558627
|
[
[
8.485198020935059,
0,
-4.81446647644043
],
[
-3.019742965698242,
9.326775550842285,
-1.5339040756225586
],
[
0,
0,
39.411136627197266
]
] |
[
[
5.133078575134277,
8.330812454223633,
18.577878952026367
],
[
0.33237648010253906,
0.9959625601768494,
18.51556968688965
],
[
5.615424156188965,
1.0253273248672485,
18.17054557800293
],
[
-0.14996883273124695,
8.301447868347168,
18.922903060913086
],
[
2.8750853538513184,
3.2540781497955322,
16.97617530822754
],
[
2.590369701385498,
6.072697162628174,
20.11727523803711
],
[
5.503260612487793,
6.04522705078125,
15.526590347290039
],
[
-0.03780522570014,
3.281548261642456,
21.566858291625977
],
[
2.5034990310668945,
1.0228800773620605,
13.818708419799805
],
[
2.961956024169922,
8.303894996643066,
13.421957015991211
],
[
1.7618831396102905,
6.560361385345459,
16.368087768554688
],
[
3.7035720348358154,
2.766413927078247,
20.72536277770996
],
[
-0.19282951951026917,
6.537182331085205,
13.118001937866211
],
[
5.658284664154053,
2.789592742919922,
14.122663497924805
],
[
-0.6438683271408081,
3.0732614994049072,
15.481882095336914
],
[
6.109323501586914,
6.253513813018799,
11.758783340454102
],
[
0,
0,
21.720909118652344
],
[
2.732727527618408,
4.663387775421143,
13.620332717895508
],
[
5.503056526184082,
4.663124084472656,
18.56882095336914
],
[
-0.03760156035423279,
4.663650989532471,
18.524629592895508
],
[
-0.18903884291648865,
9.077432632446289,
15.31949234008789
],
[
5.654493808746338,
0.24934209883213043,
11.921173095703125
],
[
-0.6647657155990601,
7.501881122589111,
20.916460037231445
],
[
-0.4232844114303589,
8.51656436920166,
21.155214309692383
],
[
-0.30474740266799927,
6.706485271453857,
21.535030364990234
]
] |
[
true,
true,
true
] |
CH2Ca16In6
|
CCa16H2In6
|
A16B6C2D
|
[
"C",
"Ca",
"H",
"In"
] |
[
0.04,
0.64,
0.08,
0.24
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
49,
49,
49,
49,
49,
49,
6,
1,
1
] | 25
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp_all_243024"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001686730667922748876578
|
10016867306679227488765780826844825775816664106258111623485387940190489886954981617451906463185215809770966227472653371196651952961067237325586987585180463
| 2025-04-16T15:42:59
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 3.101143
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_6195534132814878788984306
|
6195534132814878788984306147593988756107722094920817616832929650519604431666736568740372663051805299832374525806403066628805672243534352412101362118774198
|
2010281680919714647557697779415838791078644618773641083690019442434040676924112495293225409631319467178767350510192254019194033707041993981270659368077484
|
[
[
8.167009353637695,
0,
0
],
[
0,
13.336670875549316,
0
],
[
0,
0,
46.199581146240234
]
] |
[
[
6.890913963317871,
2.6013295650482178,
25.20725440979004
],
[
1.4462412595748901,
9.269664764404297,
21.357290267944336
],
[
4.168577671051025,
2.6013295650482178,
17.50732421875
],
[
4.168577671051025,
9.269664764404297,
29.057220458984375
],
[
6.890913963317871,
9.269664764404297,
25.20725440979004
],
[
1.4462412595748901,
2.6013295650482178,
21.357290267944336
],
[
4.168577671051025,
9.269664764404297,
17.50732421875
],
[
4.168577671051025,
2.6013295650482178,
29.057220458984375
],
[
6.890913963317871,
12.603832244873047,
19.432308197021484
],
[
1.4462412595748901,
5.935497283935547,
15.582342147827148
],
[
1.4462412595748901,
12.603832244873047,
27.13223648071289
],
[
4.168577671051025,
5.935497283935547,
23.282272338867188
],
[
4.168577671051025,
12.603832244873047,
23.282272338867188
],
[
6.890913963317871,
5.935497283935547,
19.432308197021484
],
[
1.4462412595748901,
12.603832244873047,
15.582342147827148
],
[
1.4462412595748901,
5.935497283935547,
27.13223648071289
],
[
0.055383920669555664,
4.9025678634643555,
25.113344192504883
],
[
2.7777204513549805,
11.570902824401855,
21.26338005065918
],
[
5.500056743621826,
4.9025678634643555,
17.413414001464844
],
[
5.500056743621826,
11.570902824401855,
28.96331024169922
],
[
0.055383920669555664,
8.200373649597168,
27.247140884399414
],
[
2.7777204513549805,
1.5320388078689575,
23.397174835205078
],
[
5.500056743621826,
8.200373649597168,
19.547210693359375
],
[
0.055383920669555664,
1.5320388078689575,
15.697245597839355
],
[
2.7777204513549805,
11.3718843460083,
25.186262130737305
],
[
5.500056743621826,
4.703549385070801,
21.33629608154297
],
[
0.055383920669555664,
11.3718843460083,
17.486331939697266
],
[
0.055383920669555664,
4.703549385070801,
29.036226272583008
],
[
1.090954065322876,
1.5320388078689575,
25.782623291015625
],
[
3.813290596008301,
8.200373649597168,
21.932659149169922
],
[
6.5356268882751465,
1.5320388078689575,
18.082693099975586
],
[
6.5356268882751465,
8.200373649597168,
29.63258934020996
],
[
5.55943489074707,
0.49910956621170044,
21.37828254699707
],
[
0.114762082695961,
7.167444705963135,
17.528318405151367
],
[
0.114762082695961,
0.49910956621170044,
29.07821273803711
],
[
2.8370985984802246,
7.167444705963135,
25.228248596191406
],
[
5.55943489074707,
10.338955879211426,
23.167369842529297
],
[
0.114762082695961,
3.6706202030181885,
19.31740379333496
],
[
0.114762082695961,
10.338955879211426,
30.867300033569336
],
[
2.8370985984802246,
3.6706202030181885,
27.017333984375
],
[
4.52386474609375,
9.23330307006836,
26.42097282409668
],
[
7.246201515197754,
2.5649678707122803,
22.571006774902344
],
[
1.8015283346176147,
9.23330307006836,
18.721040725708008
],
[
1.8015283346176147,
2.5649678707122803,
30.270936965942383
],
[
1.090954065322876,
9.306026458740234,
23.99353790283203
],
[
3.813290596008301,
2.637691020965576,
20.143571853637695
],
[
6.5356268882751465,
9.306026458740234,
16.293607711791992
],
[
6.5356268882751465,
2.637691020965576,
27.843503952026367
],
[
1.8015283346176147,
10.338955879211426,
28.48185157775879
],
[
4.52386474609375,
3.6706202030181885,
24.631885528564453
],
[
7.246201515197754,
10.338955879211426,
20.78192138671875
],
[
1.8015283346176147,
3.6706202030181885,
16.931955337524414
],
[
1.8015283346176147,
4.9025678634643555,
22.643924713134766
],
[
4.52386474609375,
11.570902824401855,
18.79395866394043
],
[
4.52386474609375,
4.9025678634643555,
30.343852996826172
],
[
7.246201515197754,
11.570902824401855,
26.49388885498047
],
[
1.090954065322876,
0.30009108781814575,
20.070655822753906
],
[
3.813290596008301,
6.96842622756958,
16.220691680908203
],
[
3.813290596008301,
0.30009108781814575,
27.770586013793945
],
[
6.5356268882751465,
6.96842622756958,
23.920621871948242
],
[
5.55943489074707,
0.30009108781814575,
25.301164627075195
],
[
0.114762082695961,
6.96842622756958,
21.451200485229492
],
[
2.8370985984802246,
0.30009108781814575,
17.601234436035156
],
[
2.8370985984802246,
6.96842622756958,
29.15113067626953
],
[
4.089592933654785,
3.8352954387664795,
32.21366500854492
],
[
3.665543794631958,
3.124692440032959,
31.05970573425293
],
[
4.394191265106201,
4.345728397369385,
33.04256820678711
],
[
3.8083877563476562,
1.7633570432662964,
31.002593994140625
]
] |
[
true,
true,
true
] |
HN2ORh16Sb48
|
HN2ORh16Sb48
|
A48B16C2DE
|
[
"H",
"N",
"O",
"Rh",
"Sb"
] |
[
0.014705882352941176,
0.029411764705882353,
0.014705882352941176,
0.23529411764705882,
0.7058823529411765
] |
[
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
7,
7,
1,
8
] | 68
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp100k_89099",
"ocp_all_89099"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001601546655747267078329
|
10016015466557472670783297444659687491954550084860486396326955013267334717162721840652124747687612956527872763318925350762328856772450062082910104505915521
| 2025-04-16T17:29:32
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -0.30161
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4275416292371092961113466
|
4275416292371092961113466593563450251842337232013361277394644870804696649262605271336450500371438406335144631150502066706285160616054408143952948881663228
|
1777646756997470050226276127939526983049825032504202082726693469644694320454209832610427455878661001996534928097142415686057656340232057319220549214278120
|
[
[
8.830841064453125,
0,
0
],
[
0,
8.827310562133789,
-0.24967403709888458
],
[
0,
0,
34.70469284057617
]
] |
[
[
0,
2.383373737335205,
11.385136604309082
],
[
0,
7.326667785644531,
12.633506774902344
],
[
0,
4.501928329467773,
16.877965927124023
],
[
0,
3.4426510334014893,
14.131550788879395
],
[
0,
8.385945320129395,
15.379920959472656
],
[
1.4718067646026611,
0.9710041284561157,
13.507366180419922
],
[
1.4718067646026611,
5.914298057556152,
14.755736351013184
],
[
1.4718067646026611,
4.855020523071289,
12.009321212768555
],
[
1.4718067646026611,
2.0302813053131104,
16.253780364990234
],
[
1.4718067646026611,
8.73903751373291,
10.511277198791504
],
[
0,
0.6179117560386658,
18.376008987426758
],
[
0,
5.5612053871154785,
19.624380111694336
],
[
0,
2.7364661693573,
23.868839263916016
],
[
0,
1.6771889925003052,
21.12242317199707
],
[
0,
6.620482921600342,
22.37079429626465
],
[
1.4718067646026611,
8.032852172851562,
20.248565673828125
],
[
1.4718067646026611,
4.148836135864258,
21.74660873413086
],
[
1.4718067646026611,
3.0895586013793945,
19.000194549560547
],
[
1.4718067646026611,
0.26481932401657104,
23.244653701782227
],
[
1.4718067646026611,
6.973575115203857,
17.50214958190918
],
[
2.9436135292053223,
2.383373737335205,
11.385136604309082
],
[
2.9436135292053223,
7.326667785644531,
12.633506774902344
],
[
2.9436135292053223,
4.501928329467773,
16.877965927124023
],
[
2.9436135292053223,
3.4426510334014893,
14.131550788879395
],
[
2.9436135292053223,
8.385945320129395,
15.379920959472656
],
[
4.4154205322265625,
0.9710041284561157,
13.507366180419922
],
[
4.4154205322265625,
5.914298057556152,
14.755736351013184
],
[
4.4154205322265625,
4.855020523071289,
12.009321212768555
],
[
4.4154205322265625,
2.0302813053131104,
16.253780364990234
],
[
4.4154205322265625,
8.73903751373291,
10.511277198791504
],
[
2.9436135292053223,
0.6179117560386658,
18.376008987426758
],
[
2.9436135292053223,
5.5612053871154785,
19.624380111694336
],
[
2.9436135292053223,
2.7364661693573,
23.868839263916016
],
[
2.9436135292053223,
1.6771889925003052,
21.12242317199707
],
[
2.9436135292053223,
6.620482921600342,
22.37079429626465
],
[
4.4154205322265625,
8.032852172851562,
20.248565673828125
],
[
4.4154205322265625,
4.148836135864258,
21.74660873413086
],
[
4.4154205322265625,
3.0895586013793945,
19.000194549560547
],
[
4.4154205322265625,
0.26481932401657104,
23.244653701782227
],
[
4.4154205322265625,
6.973575115203857,
17.50214958190918
],
[
5.8872270584106445,
2.383373737335205,
11.385136604309082
],
[
5.8872270584106445,
7.326667785644531,
12.633506774902344
],
[
5.8872270584106445,
4.501928329467773,
16.877965927124023
],
[
5.8872270584106445,
3.4426510334014893,
14.131550788879395
],
[
5.8872270584106445,
8.385945320129395,
15.379920959472656
],
[
7.359034061431885,
0.9710041284561157,
13.507366180419922
],
[
7.359034061431885,
5.914298057556152,
14.755736351013184
],
[
7.359034061431885,
4.855020523071289,
12.009321212768555
],
[
7.359034061431885,
2.0302813053131104,
16.253780364990234
],
[
7.359034061431885,
8.73903751373291,
10.511277198791504
],
[
5.8872270584106445,
0.6179117560386658,
18.376008987426758
],
[
5.8872270584106445,
5.5612053871154785,
19.624380111694336
],
[
5.8872270584106445,
2.7364661693573,
23.868839263916016
],
[
5.8872270584106445,
1.6771889925003052,
21.12242317199707
],
[
5.8872270584106445,
6.620482921600342,
22.37079429626465
],
[
7.359034061431885,
8.032852172851562,
20.248565673828125
],
[
7.359034061431885,
4.148836135864258,
21.74660873413086
],
[
7.359034061431885,
3.0895586013793945,
19.000194549560547
],
[
7.359034061431885,
0.26481932401657104,
23.244653701782227
],
[
7.359034061431885,
6.973575115203857,
17.50214958190918
],
[
1.4718067646026611,
2.1305394172668457,
25.954120635986328
],
[
1.4718067646026611,
4.874176025390625,
27.327714920043945
],
[
1.4718067646026611,
2.9130125045776367,
12.758343696594238
],
[
1.4718067646026611,
7.856306076049805,
14.0067138671875
],
[
1.4718067646026611,
6.7970290184021,
11.260299682617188
],
[
1.4718067646026611,
3.972289800643921,
15.50475788116455
],
[
1.4718067646026611,
0.08827310800552368,
17.0028018951416
],
[
0,
1.5006427764892578,
14.880573272705078
],
[
0,
6.443936824798584,
16.128942489624023
],
[
0,
5.384659290313721,
13.382528305053711
],
[
0,
4.325382232666016,
10.636114120483398
],
[
0,
0.441365510225296,
12.13415813446045
],
[
1.4718067646026611,
1.147550344467163,
19.749216079711914
],
[
1.4718067646026611,
6.09084415435791,
20.997587203979492
],
[
1.4718067646026611,
5.031567096710205,
18.25117301940918
],
[
1.4718067646026611,
2.2068276405334473,
22.49563217163086
],
[
1.4718067646026611,
7.150121688842773,
23.744001388549805
],
[
0,
8.562491416931152,
21.62177276611328
],
[
0,
4.678474426269531,
23.119815826416016
],
[
0,
3.619197368621826,
20.373401641845703
],
[
0,
2.559920072555542,
17.62698745727539
],
[
0,
7.503213882446289,
18.87535858154297
],
[
4.4154205322265625,
2.9130125045776367,
12.758343696594238
],
[
4.4154205322265625,
7.856306076049805,
14.0067138671875
],
[
4.4154205322265625,
6.7970290184021,
11.260299682617188
],
[
4.4154205322265625,
3.972289800643921,
15.50475788116455
],
[
4.4154205322265625,
0.08827310800552368,
17.0028018951416
],
[
2.9436135292053223,
1.5006427764892578,
14.880573272705078
],
[
2.9436135292053223,
6.443936824798584,
16.128942489624023
],
[
2.9436135292053223,
5.384659290313721,
13.382528305053711
],
[
2.9436135292053223,
4.325382232666016,
10.636114120483398
],
[
2.9436135292053223,
0.441365510225296,
12.13415813446045
],
[
4.4154205322265625,
1.147550344467163,
19.749216079711914
],
[
4.4154205322265625,
6.09084415435791,
20.997587203979492
],
[
4.4154205322265625,
5.031567096710205,
18.25117301940918
],
[
4.4154205322265625,
2.2068276405334473,
22.49563217163086
],
[
4.4154205322265625,
7.150121688842773,
23.744001388549805
],
[
2.9436135292053223,
8.562491416931152,
21.62177276611328
],
[
2.9436135292053223,
4.678474426269531,
23.119815826416016
],
[
2.9436135292053223,
3.619197368621826,
20.373401641845703
],
[
2.9436135292053223,
2.559920072555542,
17.62698745727539
],
[
2.9436135292053223,
7.503213882446289,
18.87535858154297
],
[
7.359034061431885,
2.9130125045776367,
12.758343696594238
],
[
7.359034061431885,
7.856306076049805,
14.0067138671875
],
[
7.359034061431885,
6.7970290184021,
11.260299682617188
],
[
7.359034061431885,
3.972289800643921,
15.50475788116455
],
[
7.359034061431885,
0.08827310800552368,
17.0028018951416
],
[
5.8872270584106445,
1.5006427764892578,
14.880573272705078
],
[
5.8872270584106445,
6.443936824798584,
16.128942489624023
],
[
5.8872270584106445,
5.384659290313721,
13.382528305053711
],
[
5.8872270584106445,
4.325382232666016,
10.636114120483398
],
[
5.8872270584106445,
0.441365510225296,
12.13415813446045
],
[
7.359034061431885,
1.147550344467163,
19.749216079711914
],
[
7.359034061431885,
6.09084415435791,
20.997587203979492
],
[
7.359034061431885,
5.031567096710205,
18.25117301940918
],
[
7.359034061431885,
2.2068276405334473,
22.49563217163086
],
[
7.359034061431885,
7.150121688842773,
23.744001388549805
],
[
5.8872270584106445,
8.562491416931152,
21.62177276611328
],
[
5.8872270584106445,
4.678474426269531,
23.119815826416016
],
[
5.8872270584106445,
3.619197368621826,
20.373401641845703
],
[
5.8872270584106445,
2.559920072555542,
17.62698745727539
],
[
5.8872270584106445,
7.503213882446289,
18.87535858154297
],
[
1.4718067646026611,
3.159975528717041,
25.662296295166016
],
[
1.4718067646026611,
3.532149076461792,
24.18856430053711
],
[
1.4718067646026611,
4.178454399108887,
26.651792526245117
]
] |
[
true,
true,
true
] |
C2H62OPd60
|
C2H62OPd60
|
A62B60C2D
|
[
"C",
"H",
"O",
"Pd"
] |
[
0.016,
0.496,
0.008,
0.48
] |
[
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
46,
6,
6,
8
] | 125
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp_all_288907"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001627982807094358636182
|
10016279828070943586361820112278860127966421750408919239149898026820436641857326277961489765456318750477701953267079878660653325303513439528949729653570940
| 2025-04-16T17:30:38
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 1.098809
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4498556415630718133605201
|
4498556415630718133605201584656349955334662424520354490829474323787094044328200546449189883210546109303297581080729715110856517442096000456241223577092974
|
3714382734085882900258878614850649172160462805517348456078114242739679339855333477860411143041538479888669020638257713075648132607852800747704037315002471
|
[
[
10.32568073272705,
0,
0
],
[
-5.162840366363525,
8.942301750183105,
0
],
[
0,
0,
37.93897247314453
]
] |
[
[
2.5814199447631836,
1.4903836250305176,
22.131067276000977
],
[
5.1628401109837796e-8,
2.980767250061035,
17.915626525878906
],
[
5.162840366363525,
0,
13.70018482208252
],
[
5.162840366363525,
0,
20.023345947265625
],
[
2.5814199447631836,
1.4903836250305176,
15.807905197143555
],
[
5.1628401109837796e-8,
2.980767250061035,
24.238788604736328
],
[
-5.1628401109837796e-8,
5.96153450012207,
22.131067276000977
],
[
-2.5814199447631836,
7.451918125152588,
17.915626525878906
],
[
2.5814201831817627,
4.471150875091553,
13.70018482208252
],
[
2.5814201831817627,
4.471150875091553,
20.023345947265625
],
[
-5.1628401109837796e-8,
5.96153450012207,
15.807905197143555
],
[
-2.5814199447631836,
7.451918125152588,
24.238788604736328
],
[
7.744260311126709,
1.4903836250305176,
22.131067276000977
],
[
5.162840366363525,
2.980767250061035,
17.915626525878906
],
[
0,
0,
13.70018482208252
],
[
0,
0,
20.023345947265625
],
[
7.744260311126709,
1.4903836250305176,
15.807905197143555
],
[
5.162840366363525,
2.980767250061035,
24.238788604736328
],
[
5.162840366363525,
5.96153450012207,
22.131067276000977
],
[
2.5814201831817627,
7.451918125152588,
17.915626525878906
],
[
-2.5814201831817627,
4.471150875091553,
13.70018482208252
],
[
-2.5814201831817627,
4.471150875091553,
20.023345947265625
],
[
5.162840366363525,
5.96153450012207,
15.807905197143555
],
[
2.5814201831817627,
7.451918125152588,
24.238788604736328
],
[
1.2283449172973633,
3.6899523735046387,
15.75698471069336
],
[
1.2283447980880737,
0.7091852426528931,
24.1878662109375
],
[
3.809764862060547,
2.199568748474121,
19.97242546081543
],
[
1.3530751466751099,
0.7811983823776245,
17.9665470123291
],
[
-1.2283447980880737,
2.2715818881988525,
13.751105308532715
],
[
1.3530752658843994,
3.76196551322937,
22.181987762451172
],
[
1.3530751466751099,
2.199568748474121,
19.97242546081543
],
[
-1.2283447980880737,
3.6899523735046387,
15.75698471069336
],
[
3.934495449066162,
0.7091852426528931,
24.1878662109375
],
[
3.809764862060547,
0.7811983823776245,
17.9665470123291
],
[
1.2283449172973633,
2.2715818881988525,
13.751105308532715
],
[
-1.3530752658843994,
3.76196551322937,
22.181987762451172
],
[
5.1628401109837796e-8,
1.5623966455459595,
15.75698471069336
],
[
2.5814201831817627,
3.0527803897857666,
24.1878662109375
],
[
2.5814199447631836,
0.07201316207647324,
19.97242546081543
],
[
2.5814199447631836,
2.9087541103363037,
17.9665470123291
],
[
5.1628401109837796e-8,
4.399137496948242,
13.751105308532715
],
[
1.1318324729272266e-17,
1.4183704853057861,
22.181987762451172
],
[
-1.3530751466751099,
8.161103248596191,
15.75698471069336
],
[
-1.3530752658843994,
5.180335998535156,
24.1878662109375
],
[
1.2283447980880737,
6.670719623565674,
19.97242546081543
],
[
-1.2283449172973633,
5.252349376678467,
17.9665470123291
],
[
-3.809764862060547,
6.742732524871826,
13.751105308532715
],
[
-1.2283447980880737,
8.233116149902344,
22.181987762451172
],
[
-1.2283449172973633,
6.670719623565674,
19.97242546081543
],
[
-3.809764862060547,
8.161103248596191,
15.75698471069336
],
[
1.3530752658843994,
5.180335998535156,
24.1878662109375
],
[
1.2283447980880737,
5.252349376678467,
17.9665470123291
],
[
-1.3530751466751099,
6.742732524871826,
13.751105308532715
],
[
-3.934495449066162,
8.233116149902344,
22.181987762451172
],
[
-2.5814199447631836,
6.033547401428223,
15.75698471069336
],
[
2.095697485233313e-17,
7.52393102645874,
24.1878662109375
],
[
-5.1628401109837796e-8,
4.543163776397705,
19.97242546081543
],
[
-5.1628401109837796e-8,
7.379904747009277,
17.9665470123291
],
[
-2.5814199447631836,
8.870287895202637,
13.751105308532715
],
[
-2.5814201831817627,
5.88952112197876,
22.181987762451172
],
[
6.391185283660889,
3.6899523735046387,
15.75698471069336
],
[
6.3911848068237305,
0.7091852426528931,
24.1878662109375
],
[
8.972604751586914,
2.199568748474121,
19.97242546081543
],
[
6.515915393829346,
0.7811983823776245,
17.9665470123291
],
[
3.934495449066162,
2.2715818881988525,
13.751105308532715
],
[
6.515915393829346,
3.76196551322937,
22.181987762451172
],
[
6.515915393829346,
2.199568748474121,
19.97242546081543
],
[
3.934495449066162,
3.6899523735046387,
15.75698471069336
],
[
9.097335815429688,
0.7091852426528931,
24.1878662109375
],
[
8.972604751586914,
0.7811983823776245,
17.9665470123291
],
[
6.391185283660889,
2.2715818881988525,
13.751105308532715
],
[
3.809764862060547,
3.76196551322937,
22.181987762451172
],
[
5.162840366363525,
1.5623966455459595,
15.75698471069336
],
[
7.744260311126709,
3.0527803897857666,
24.1878662109375
],
[
7.744260311126709,
0.07201316207647324,
19.97242546081543
],
[
7.744260311126709,
2.9087541103363037,
17.9665470123291
],
[
5.162840366363525,
4.399137496948242,
13.751105308532715
],
[
5.162840366363525,
1.4183704853057861,
22.181987762451172
],
[
3.809765100479126,
8.161103248596191,
15.75698471069336
],
[
3.809764862060547,
5.180335998535156,
24.1878662109375
],
[
6.3911848068237305,
6.670719623565674,
19.97242546081543
],
[
3.934495210647583,
5.252349376678467,
17.9665470123291
],
[
1.3530752658843994,
6.742732524871826,
13.751105308532715
],
[
3.934495449066162,
8.233116149902344,
22.181987762451172
],
[
3.934495210647583,
6.670719623565674,
19.97242546081543
],
[
1.3530752658843994,
8.161103248596191,
15.75698471069336
],
[
6.515915393829346,
5.180335998535156,
24.1878662109375
],
[
6.3911848068237305,
5.252349376678467,
17.9665470123291
],
[
3.809765100479126,
6.742732524871826,
13.751105308532715
],
[
1.2283447980880737,
8.233116149902344,
22.181987762451172
],
[
2.5814201831817627,
6.033547401428223,
15.75698471069336
],
[
5.162840366363525,
7.52393102645874,
24.1878662109375
],
[
5.162840366363525,
4.543163776397705,
19.97242546081543
],
[
5.162840366363525,
7.379904747009277,
17.9665470123291
],
[
2.5814201831817627,
8.870287895202637,
13.751105308532715
],
[
2.5814201831817627,
5.88952112197876,
22.181987762451172
],
[
-5.1628401109837796e-8,
4.297125816345215,
28.588787078857422
],
[
-9.646539937179516e-17,
2.0541200637817383,
27.29378890991211
],
[
5.1628401109837796e-8,
2.980767250061035,
14.754044532775879
],
[
5.162840366363525,
0,
23.184926986694336
],
[
2.5814199447631836,
1.4903836250305176,
18.969486236572266
],
[
-2.5814199447631836,
7.451918125152588,
14.754044532775879
],
[
2.5814201831817627,
4.471150875091553,
23.184926986694336
],
[
-5.1628401109837796e-8,
5.96153450012207,
18.969486236572266
],
[
5.162840366363525,
2.980767250061035,
14.754044532775879
],
[
0,
0,
23.184926986694336
],
[
7.744260311126709,
1.4903836250305176,
18.969486236572266
],
[
2.5814201831817627,
7.451918125152588,
14.754044532775879
],
[
-2.5814201831817627,
4.471150875091553,
23.184926986694336
],
[
5.162840366363525,
5.96153450012207,
18.969486236572266
],
[
-5.1628401109837796e-8,
4.297125816345215,
27.518787384033203
],
[
5.1628401109837796e-8,
2.980767250061035,
26.758787155151367
],
[
5.1628401109837796e-8,
5.526881694793701,
26.808788299560547
]
] |
[
true,
true,
true
] |
C2H74Ca24OOs12
|
C2Ca24H74OOs12
|
A74B24C12D2E
|
[
"C",
"Ca",
"H",
"O",
"Os"
] |
[
0.017699115044247787,
0.21238938053097345,
0.6548672566371682,
0.008849557522123894,
0.10619469026548672
] |
[
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
20,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
1,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
76,
6,
6,
8
] | 113
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_134578"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001625394695832638615952
|
10016253946958326386159528169551059726270324262769962142987921981987060872749614065039734719405091148150702717373970081464799372346229179512552681490883629
| 2025-04-16T18:42:12
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -1.053366
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1088618908560086019573889
|
10886189085600860195738897059510592206455873972762322444776706520565811584954843965630617990467361309168360689113353000928521844906267859668779845894732375
|
1465631227600171224637379296884005294311506806586475495838988312592584690679831769860185296671800398651297737858938968724455575746640194867556555824703921
|
[
[
8.210951805114746,
0,
0
],
[
0,
8.135638236999512,
1.689620852470398
],
[
0,
0,
32.80966567993164
]
] |
[
[
0,
0,
15.949142456054688
],
[
0,
2.7118794918060303,
12.866830825805664
],
[
0,
5.4237589836120605,
15.25279712677002
],
[
0,
0,
21.41741943359375
],
[
0,
2.7118794918060303,
18.335107803344727
],
[
0,
5.4237589836120605,
20.7210750579834
],
[
4.105475902557373,
0,
15.949142456054688
],
[
4.105475902557373,
2.7118794918060303,
12.866830825805664
],
[
4.105475902557373,
5.4237589836120605,
15.25279712677002
],
[
4.105475902557373,
0,
21.41741943359375
],
[
4.105475902557373,
2.7118794918060303,
18.335107803344727
],
[
4.105475902557373,
5.4237589836120605,
20.7210750579834
],
[
2.0527379512786865,
6.779698848724365,
13.711641311645508
],
[
2.0527379512786865,
1.3559397459030151,
14.407986640930176
],
[
2.0527379512786865,
4.067819118499756,
16.79395294189453
],
[
2.0527379512786865,
6.779698848724365,
19.17991828918457
],
[
2.0527379512786865,
1.3559397459030151,
19.876264572143555
],
[
2.0527379512786865,
4.067819118499756,
22.262229919433594
],
[
6.158214092254639,
6.779698848724365,
13.711641311645508
],
[
6.158214092254639,
1.3559397459030151,
14.407986640930176
],
[
6.158214092254639,
4.067819118499756,
16.79395294189453
],
[
6.158214092254639,
6.779698848724365,
19.17991828918457
],
[
6.158214092254639,
1.3559397459030151,
19.876264572143555
],
[
6.158214092254639,
4.067819118499756,
22.262229919433594
],
[
2.0527379512786865,
1.3559397459030151,
11.673848152160645
],
[
2.0527379512786865,
4.067819118499756,
14.059814453125
],
[
2.0527379512786865,
6.779698848724365,
16.44577980041504
],
[
0,
0,
13.215003967285156
],
[
0,
2.7118794918060303,
15.600970268249512
],
[
0,
5.4237589836120605,
12.518658638000488
],
[
2.0527379512786865,
1.3559397459030151,
17.142126083374023
],
[
2.0527379512786865,
4.067819118499756,
19.528091430664062
],
[
2.0527379512786865,
6.779698848724365,
21.914058685302734
],
[
0,
0,
18.68328094482422
],
[
0,
2.7118794918060303,
21.06924819946289
],
[
0,
5.4237589836120605,
17.986936569213867
],
[
6.158214092254639,
1.3559397459030151,
11.673848152160645
],
[
6.158214092254639,
4.067819118499756,
14.059814453125
],
[
6.158214092254639,
6.779698848724365,
16.44577980041504
],
[
4.105475902557373,
0,
13.215003967285156
],
[
4.105475902557373,
2.7118794918060303,
15.600970268249512
],
[
4.105475902557373,
5.4237589836120605,
12.518658638000488
],
[
6.158214092254639,
1.3559397459030151,
17.142126083374023
],
[
6.158214092254639,
4.067819118499756,
19.528091430664062
],
[
6.158214092254639,
6.779698848724365,
21.914058685302734
],
[
4.105475902557373,
0,
18.68328094482422
],
[
4.105475902557373,
2.7118794918060303,
21.06924819946289
],
[
4.105475902557373,
5.4237589836120605,
17.986936569213867
],
[
2.0527379512786865,
3.6306328773498535,
24.367311477661133
],
[
2.0527379512786865,
4.930752277374268,
25.154769897460938
],
[
2.0527379512786865,
7.02517557144165,
24.003469467163086
],
[
1.1790801286697388,
3.0642433166503906,
24.61393928527832
],
[
2.0527379512786865,
4.908297538757324,
26.224533081054688
],
[
3.212172031402588,
2.8789758682250977,
24.694610595703125
],
[
2.0527379512786865,
6.175137519836426,
24.470733642578125
]
] |
[
true,
true,
true
] |
C2H3Mn12O2Rh24Sb12
|
C2H3Mn12O2Rh24Sb12
|
A24B12C12D3E2F2
|
[
"C",
"H",
"Mn",
"O",
"Rh",
"Sb"
] |
[
0.03636363636363636,
0.05454545454545454,
0.21818181818181817,
0.03636363636363636,
0.43636363636363634,
0.21818181818181817
] |
[
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
25,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
6,
6,
1,
1,
1,
8,
8
] | 55
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp100k_94326",
"ocp_all_94326"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001694726752222974224973
|
10016947267522229742249730952746634969390467829131734579522045944873985279664230720365889846803629885347124889857655827132945341574267781962736758138496168
| 2025-04-16T20:27:55
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 3.292428
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_3797783528510100613256468
|
3797783528510100613256468162605632812480685111570125181419710451619829127593608337976391723146610056113691137926713284968991297891465761163215845845758086
|
6052643177567288944645168253246935206067121986486947901610046180292155093045087263163366787501170207210557137916263641815481078268214425566962331943544827
|
[
[
12.647605895996094,
0,
0
],
[
0,
12.647605895996094,
0
],
[
0,
0,
37.94281768798828
]
] |
[
[
2.410196542739868,
5.572098255157471,
20.96405601501465
],
[
0.7517050504684448,
0.7517050504684448,
24.125957489013672
],
[
5.572098255157471,
3.913606643676758,
25.784448623657227
],
[
3.913606643676758,
2.410196542739868,
22.622547149658203
],
[
2.410196542739868,
5.572098255157471,
14.640253067016602
],
[
0.7517050504684448,
0.7517050504684448,
17.802154541015625
],
[
5.572098255157471,
3.913606643676758,
19.46064567565918
],
[
3.913606643676758,
2.410196542739868,
16.298744201660156
],
[
2.410196542739868,
11.89590072631836,
20.96405601501465
],
[
0.7517050504684448,
7.075508117675781,
24.125957489013672
],
[
5.572098255157471,
10.237409591674805,
25.784448623657227
],
[
3.913606643676758,
8.733999252319336,
22.622547149658203
],
[
2.410196542739868,
11.89590072631836,
14.640253067016602
],
[
0.7517050504684448,
7.075508117675781,
17.802154541015625
],
[
5.572098255157471,
10.237409591674805,
19.46064567565918
],
[
3.913606643676758,
8.733999252319336,
16.298744201660156
],
[
8.733999252319336,
5.572098255157471,
20.96405601501465
],
[
7.075508117675781,
0.7517050504684448,
24.125957489013672
],
[
11.89590072631836,
3.913606643676758,
25.784448623657227
],
[
10.237409591674805,
2.410196542739868,
22.622547149658203
],
[
8.733999252319336,
5.572098255157471,
14.640253067016602
],
[
7.075508117675781,
0.7517050504684448,
17.802154541015625
],
[
11.89590072631836,
3.913606643676758,
19.46064567565918
],
[
10.237409591674805,
2.410196542739868,
16.298744201660156
],
[
8.733999252319336,
11.89590072631836,
20.96405601501465
],
[
7.075508117675781,
7.075508117675781,
24.125957489013672
],
[
11.89590072631836,
10.237409591674805,
25.784448623657227
],
[
10.237409591674805,
8.733999252319336,
22.622547149658203
],
[
8.733999252319336,
11.89590072631836,
14.640253067016602
],
[
7.075508117675781,
7.075508117675781,
17.802154541015625
],
[
11.89590072631836,
10.237409591674805,
19.46064567565918
],
[
10.237409591674805,
8.733999252319336,
16.298744201660156
],
[
0.04080383479595184,
3.2027053833007812,
23.33344841003418
],
[
3.1210978031158447,
3.1210978031158447,
20.171546936035156
],
[
3.2027053833007812,
6.282999038696289,
23.415056228637695
],
[
6.282999038696289,
0.04080383479595184,
20.253154754638672
],
[
0.04080383479595184,
3.2027053833007812,
17.009645462036133
],
[
3.1210978031158447,
3.1210978031158447,
13.847744941711426
],
[
3.2027053833007812,
6.282999038696289,
17.09125328063965
],
[
6.282999038696289,
0.04080383479595184,
13.929352760314941
],
[
0.04080383479595184,
9.526508331298828,
23.33344841003418
],
[
3.1210978031158447,
9.444900512695312,
20.171546936035156
],
[
3.2027053833007812,
12.606801986694336,
23.415056228637695
],
[
6.282999038696289,
6.364606857299805,
20.253154754638672
],
[
0.04080383479595184,
9.526508331298828,
17.009645462036133
],
[
3.1210978031158447,
9.444900512695312,
13.847744941711426
],
[
3.2027053833007812,
12.606801986694336,
17.09125328063965
],
[
6.282999038696289,
6.364606857299805,
13.929352760314941
],
[
6.364606857299805,
3.2027053833007812,
23.33344841003418
],
[
9.444900512695312,
3.1210978031158447,
20.171546936035156
],
[
9.526508331298828,
6.282999038696289,
23.415056228637695
],
[
12.606801986694336,
0.04080383479595184,
20.253154754638672
],
[
6.364606857299805,
3.2027053833007812,
17.009645462036133
],
[
9.444900512695312,
3.1210978031158447,
13.847744941711426
],
[
9.526508331298828,
6.282999038696289,
17.09125328063965
],
[
12.606801986694336,
0.04080383479595184,
13.929352760314941
],
[
6.364606857299805,
9.526508331298828,
23.33344841003418
],
[
9.444900512695312,
9.444900512695312,
20.171546936035156
],
[
9.526508331298828,
12.606801986694336,
23.415056228637695
],
[
12.606801986694336,
6.364606857299805,
20.253154754638672
],
[
6.364606857299805,
9.526508331298828,
17.009645462036133
],
[
9.444900512695312,
9.444900512695312,
13.847744941711426
],
[
9.526508331298828,
12.606801986694336,
17.09125328063965
],
[
12.606801986694336,
6.364606857299805,
13.929352760314941
],
[
3.8880116939544678,
0.7261102199554443,
25.81004524230957
],
[
5.597692966461182,
5.597692966461182,
22.648141860961914
],
[
0.7261102199554443,
2.435791254043579,
20.938461303710938
],
[
2.435791254043579,
3.8880116939544678,
24.10036277770996
],
[
3.8880116939544678,
0.7261102199554443,
19.48624038696289
],
[
5.597692966461182,
5.597692966461182,
16.324338912963867
],
[
0.7261102199554443,
2.435791254043579,
14.61465835571289
],
[
2.435791254043579,
3.8880116939544678,
17.776559829711914
],
[
3.8880116939544678,
7.04991340637207,
25.81004524230957
],
[
5.597692966461182,
11.921496391296387,
22.648141860961914
],
[
0.7261102199554443,
8.759593963623047,
20.938461303710938
],
[
2.435791254043579,
10.211814880371094,
24.10036277770996
],
[
3.8880116939544678,
7.04991340637207,
19.48624038696289
],
[
5.597692966461182,
11.921496391296387,
16.324338912963867
],
[
0.7261102199554443,
8.759593963623047,
14.61465835571289
],
[
2.435791254043579,
10.211814880371094,
17.776559829711914
],
[
10.211814880371094,
0.7261102199554443,
25.81004524230957
],
[
11.921496391296387,
5.597692966461182,
22.648141860961914
],
[
7.04991340637207,
2.435791254043579,
20.938461303710938
],
[
8.759593963623047,
3.8880116939544678,
24.10036277770996
],
[
10.211814880371094,
0.7261102199554443,
19.48624038696289
],
[
11.921496391296387,
5.597692966461182,
16.324338912963867
],
[
7.04991340637207,
2.435791254043579,
14.61465835571289
],
[
8.759593963623047,
3.8880116939544678,
17.776559829711914
],
[
10.211814880371094,
7.04991340637207,
25.81004524230957
],
[
11.921496391296387,
11.921496391296387,
22.648141860961914
],
[
7.04991340637207,
8.759593963623047,
20.938461303710938
],
[
8.759593963623047,
10.211814880371094,
24.10036277770996
],
[
10.211814880371094,
7.04991340637207,
19.48624038696289
],
[
11.921496391296387,
11.921496391296387,
16.324338912963867
],
[
7.04991340637207,
8.759593963623047,
14.61465835571289
],
[
8.759593963623047,
10.211814880371094,
17.776559829711914
],
[
8.67030143737793,
6.372649669647217,
25.297548294067383
],
[
8.403107643127441,
5.117051601409912,
25.776065826416016
]
] |
[
true,
true,
true
] |
NOPt32S32Sb32
|
NOPt32S32Sb32
|
A32B32C32DE
|
[
"N",
"O",
"Pt",
"S",
"Sb"
] |
[
0.01020408163265306,
0.01020408163265306,
0.32653061224489793,
0.32653061224489793,
0.32653061224489793
] |
[
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
7,
8
] | 98
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_146079"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001688321841149034639548
|
10016883218411490346395488353281695845805930158756018979872117292259067489984332092873259939384862432615918292804905613017218108306929463832708927883879844
| 2025-04-16T21:35:56
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -3.376596
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8420070794065185505848352
|
8420070794065185505848352590852728070247433376487998239209387763749106833477608512137118884827187696263063307811284565459153565354477737593790182649656989
|
1567046257620515892129048428539492694110338729370932611273923874025304758242733542520369034127576003795148656459279215167516029694123044751158498311935940
|
[
[
8.603071212768555,
0,
0
],
[
0,
9.284996032714844,
0
],
[
0,
0,
32.16416931152344
]
] |
[
[
1.0753839015960693,
6.189997673034668,
16.579172134399414
],
[
1.0753839015960693,
1.547499418258667,
19.259519577026367
],
[
3.226151704788208,
3.094998598098755,
16.579172134399414
],
[
3.226151704788208,
7.737496852874756,
19.259519577026367
],
[
1.0753839015960693,
6.189997673034668,
11.218476295471191
],
[
1.0753839015960693,
1.547499418258667,
13.898824691772461
],
[
3.226151704788208,
3.094998598098755,
11.218476295471191
],
[
3.226151704788208,
7.737496852874756,
13.898824691772461
],
[
5.376919269561768,
6.189997673034668,
16.579172134399414
],
[
5.376919269561768,
1.547499418258667,
19.259519577026367
],
[
7.527687072753906,
3.094998598098755,
16.579172134399414
],
[
7.527687072753906,
7.737496852874756,
19.259519577026367
],
[
5.376919269561768,
6.189997673034668,
11.218476295471191
],
[
5.376919269561768,
1.547499418258667,
13.898824691772461
],
[
7.527687072753906,
3.094998598098755,
11.218476295471191
],
[
7.527687072753906,
7.737496852874756,
13.898824691772461
],
[
3.226151704788208,
5.425729751586914,
20.616117477416992
],
[
3.226151704788208,
0.7832318544387817,
17.935768127441406
],
[
3.226151704788208,
5.425729751586914,
17.902921676635742
],
[
3.226151704788208,
0.7832318544387817,
20.583269119262695
],
[
3.226151704788208,
7.718532562255859,
16.579172134399414
],
[
3.226151704788208,
3.0760343074798584,
19.259519577026367
],
[
1.0753839015960693,
3.8592662811279297,
17.902921676635742
],
[
1.0753839015960693,
8.501764297485352,
20.583269119262695
],
[
1.0753839015960693,
3.8592662811279297,
20.616117477416992
],
[
1.0753839015960693,
8.501764297485352,
17.935768127441406
],
[
1.0753839015960693,
1.5664637088775635,
16.579172134399414
],
[
1.0753839015960693,
6.2089619636535645,
19.259519577026367
],
[
3.226151704788208,
5.425729751586914,
15.25542163848877
],
[
3.226151704788208,
0.7832318544387817,
12.575074195861816
],
[
3.226151704788208,
5.425729751586914,
12.542226791381836
],
[
3.226151704788208,
0.7832318544387817,
15.222574234008789
],
[
3.226151704788208,
7.718532562255859,
11.218476295471191
],
[
3.226151704788208,
3.0760343074798584,
13.898824691772461
],
[
1.0753839015960693,
3.8592662811279297,
12.542226791381836
],
[
1.0753839015960693,
8.501764297485352,
15.222574234008789
],
[
1.0753839015960693,
3.8592662811279297,
15.25542163848877
],
[
1.0753839015960693,
8.501764297485352,
12.575074195861816
],
[
1.0753839015960693,
1.5664637088775635,
11.218476295471191
],
[
1.0753839015960693,
6.2089619636535645,
13.898824691772461
],
[
7.527687072753906,
5.425729751586914,
20.616117477416992
],
[
7.527687072753906,
0.7832318544387817,
17.935768127441406
],
[
7.527687072753906,
5.425729751586914,
17.902921676635742
],
[
7.527687072753906,
0.7832318544387817,
20.583269119262695
],
[
7.527687072753906,
7.718532562255859,
16.579172134399414
],
[
7.527687072753906,
3.0760343074798584,
19.259519577026367
],
[
5.376919269561768,
3.8592662811279297,
17.902921676635742
],
[
5.376919269561768,
8.501764297485352,
20.583269119262695
],
[
5.376919269561768,
3.8592662811279297,
20.616117477416992
],
[
5.376919269561768,
8.501764297485352,
17.935768127441406
],
[
5.376919269561768,
1.5664637088775635,
16.579172134399414
],
[
5.376919269561768,
6.2089619636535645,
19.259519577026367
],
[
7.527687072753906,
5.425729751586914,
15.25542163848877
],
[
7.527687072753906,
0.7832318544387817,
12.575074195861816
],
[
7.527687072753906,
5.425729751586914,
12.542226791381836
],
[
7.527687072753906,
0.7832318544387817,
15.222574234008789
],
[
7.527687072753906,
7.718532562255859,
11.218476295471191
],
[
7.527687072753906,
3.0760343074798584,
13.898824691772461
],
[
5.376919269561768,
3.8592662811279297,
12.542226791381836
],
[
5.376919269561768,
8.501764297485352,
15.222574234008789
],
[
5.376919269561768,
3.8592662811279297,
15.25542163848877
],
[
5.376919269561768,
8.501764297485352,
12.575074195861816
],
[
5.376919269561768,
1.5664637088775635,
11.218476295471191
],
[
5.376919269561768,
6.2089619636535645,
13.898824691772461
],
[
2.1507678031921387,
4.642498016357422,
22.343107223510742
],
[
2.1507678031921387,
6.075578689575195,
22.849742889404297
],
[
1.2771097421646118,
4.138091564178467,
22.699752807617188
],
[
4.102209091186523,
3.5158326625823975,
23.139726638793945
],
[
2.1507678031921387,
6.075578689575195,
23.91974449157715
],
[
1.2771097421646118,
6.579954624176025,
22.49305534362793
],
[
3.024425745010376,
6.579954624176025,
22.49305534362793
],
[
3.310201644897461,
3.9730985164642334,
22.8164119720459
]
] |
[
true,
true,
true
] |
C2H5Fe16ORh48
|
C2Fe16H5ORh48
|
A48B16C5D2E
|
[
"C",
"Fe",
"H",
"O",
"Rh"
] |
[
0.027777777777777776,
0.2222222222222222,
0.06944444444444445,
0.013888888888888888,
0.6666666666666666
] |
[
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
26,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
6,
6,
1,
1,
1,
1,
1,
8
] | 72
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_153210"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001677730551918244890316
|
10016777305519182448903167276822274063475585118783591902826652561620458650803501635442435305130500522483188708677608865182234207956642761466663578841584443
| 2025-04-17T18:37:27
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -3.431246
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8828577367816479865997229
|
8828577367816479865997229385764488017262444117984193609335193388842548133052683135404620584317576434841250317283502801684058755078287703206844512823336084
|
3034562478116323840541821464947433520198360077736072573873492708623921866941818579739694959643165263162341253433059928183934185116073385778876063643017330
|
[
[
9.070613861083984,
0,
0
],
[
0,
11.151383399963379,
0
],
[
0,
0,
47.77699279785156
]
] |
[
[
4.535306930541992,
5.025692939758301,
20.391931533813477
],
[
4.535306930541992,
5.025692939758301,
28.35476303100586
],
[
4.535306930541992,
10.601385116577148,
16.41051483154297
],
[
0,
5.025692939758301,
16.41051483154297
],
[
0,
10.601385116577148,
28.35476303100586
],
[
0,
10.601385116577148,
20.391931533813477
],
[
0,
5.025692939758301,
24.373348236083984
],
[
4.535306930541992,
10.601385116577148,
24.373348236083984
],
[
0,
3.4994475841522217,
28.35476303100586
],
[
0,
6.551939010620117,
28.35476303100586
],
[
0,
6.551939010620117,
20.391931533813477
],
[
0,
3.4994475841522217,
20.391931533813477
],
[
4.535306930541992,
9.075139045715332,
20.391931533813477
],
[
4.535306930541992,
0.9762471914291382,
20.391931533813477
],
[
4.535306930541992,
0.9762471914291382,
28.35476303100586
],
[
4.535306930541992,
9.075139045715332,
28.35476303100586
],
[
2.674886465072632,
7.076058387756348,
14.70397663116455
],
[
7.210193157196045,
8.551019668579102,
18.117053985595703
],
[
1.8604203462600708,
1.5003665685653687,
18.117053985595703
],
[
6.395727157592773,
2.975328207015991,
14.70397663116455
],
[
6.395727157592773,
2.975328207015991,
18.117053985595703
],
[
1.8604203462600708,
1.5003665685653687,
14.70397663116455
],
[
7.210193157196045,
8.551019668579102,
14.70397663116455
],
[
2.674886465072632,
7.076058387756348,
18.117053985595703
],
[
7.323685169219971,
3.487626791000366,
26.770858764648438
],
[
7.323685169219971,
6.5637593269348145,
14.013004302978516
],
[
1.7469286918640137,
3.487626791000366,
14.013004302978516
],
[
1.7469286918640137,
6.5637593269348145,
26.770858764648438
],
[
1.7469286918640137,
6.5637593269348145,
21.9758358001709
],
[
1.7469286918640137,
3.487626791000366,
18.808027267456055
],
[
7.323685169219971,
6.5637593269348145,
18.808027267456055
],
[
7.323685169219971,
3.487626791000366,
21.9758358001709
],
[
3.874727725982666,
6.841488361358643,
16.41051483154297
],
[
8.4100341796875,
8.785589218139648,
16.41051483154297
],
[
0.6605791449546814,
1.2657970190048218,
16.41051483154297
],
[
5.195886135101318,
3.209897756576538,
16.41051483154297
],
[
7.210193157196045,
1.5003665685653687,
22.66680908203125
],
[
2.674886465072632,
2.975328207015991,
26.079885482788086
],
[
6.395727157592773,
7.076058387756348,
26.079885482788086
],
[
1.8604203462600708,
8.551019668579102,
22.66680908203125
],
[
1.8604203462600708,
8.551019668579102,
26.079885482788086
],
[
6.395727157592773,
7.076058387756348,
22.66680908203125
],
[
2.674886465072632,
2.975328207015991,
22.66680908203125
],
[
7.210193157196045,
1.5003665685653687,
26.079885482788086
],
[
2.7883782386779785,
9.063318252563477,
18.808027267456055
],
[
2.7883782386779785,
0.9880678653717041,
21.9758358001709
],
[
6.282235622406006,
9.063318252563477,
21.9758358001709
],
[
6.282235622406006,
0.9880678653717041,
18.808027267456055
],
[
6.282235622406006,
0.9880678653717041,
14.013004302978516
],
[
6.282235622406006,
9.063318252563477,
26.770858764648438
],
[
2.7883782386779785,
0.9880678653717041,
26.770858764648438
],
[
2.7883782386779785,
9.063318252563477,
14.013004302978516
],
[
8.4100341796875,
1.2657970190048218,
24.373348236083984
],
[
3.874727725982666,
3.209897756576538,
24.373348236083984
],
[
5.195886135101318,
6.841488361358643,
24.373348236083984
],
[
0.6605791449546814,
8.785589218139648,
24.373348236083984
],
[
6.917105197906494,
4.900899887084961,
29.587886810302734
],
[
6.7282395362854,
3.737732172012329,
28.627798080444336
],
[
7.147472381591797,
4.714046955108643,
30.615951538085938
],
[
6.8196892738342285,
5.906562328338623,
29.235673904418945
],
[
6.857520580291748,
2.4031150341033936,
29.0952205657959
]
] |
[
true,
true,
true
] |
C2H2Au8K8OS40
|
Au8C2H2K8OS40
|
A40B8C8D2E2F
|
[
"Au",
"C",
"H",
"K",
"O",
"S"
] |
[
0.13114754098360656,
0.03278688524590164,
0.03278688524590164,
0.13114754098360656,
0.01639344262295082,
0.6557377049180327
] |
[
19,
19,
19,
19,
19,
19,
19,
19,
79,
79,
79,
79,
79,
79,
79,
79,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
6,
6,
1,
1,
8
] | 61
| 6
| 0
|
[
0,
0,
0
] |
[
"ocp_all_184095"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001693769808126386588099
|
10016937698081263865880990164887179510028251283339831511861752084831303050044144128194817174674273085762603452003607740374200895553859806839218462637181702
| 2025-04-17T17:56:16
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 3.19174
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_8529475298486732897708873
|
8529475298486732897708873884897719959621867337035840165890188682751378780943866900862247959375222386132068352385280969544798171441880404667919472129929339
|
11258470590426422277917036965332962250555253930978036100754601484207701694438144166522863638666033215919481404306532125947214773307004744433352482459884244
|
[
[
16.99262809753418,
0,
-1.557152271270752
],
[
-3.784041404724121,
16.975738525390625,
-3.1095023155212402
],
[
0,
0,
34.31526565551758
]
] |
[
[
-1.5531738996505737,
12.895942687988281,
12.318130493164062
],
[
7.889150619506836,
8.652008056640625,
15.176535606384277
],
[
0.33884674310684204,
4.4080729484558105,
19.592092514038086
],
[
9.781170845031738,
0.16413842141628265,
11.012075424194336
],
[
1.5224504470825195,
0.5203946828842163,
22.469364166259766
],
[
7.1807332038879395,
13.252199172973633,
10.779845237731934
],
[
-0.3695702850818634,
9.00826358795166,
15.195402145385742
],
[
9.07275390625,
4.764329433441162,
18.053808212280273
],
[
1.5371794700622559,
16.81169891357422,
10.651569366455078
],
[
10.979503631591797,
12.567765235900879,
13.509974479675293
],
[
3.4292001724243164,
8.323830604553223,
17.9255313873291
],
[
12.871524810791016,
4.079895973205566,
20.783937454223633
],
[
-0.6514033079147339,
3.924921751022339,
14.241752624511719
],
[
5.006879806518555,
16.65672492980957,
13.990654945373535
],
[
-2.543423891067505,
12.41279125213623,
18.406211853027344
],
[
6.898900508880615,
8.168856620788574,
9.826194763183594
],
[
12.704445838928223,
1.8250759840011597,
15.06052017211914
],
[
1.370100975036621,
14.556879997253418,
16.366575241088867
],
[
10.81242561340332,
10.312945365905762,
19.224979400634766
],
[
3.2621216773986816,
6.0690107345581055,
12.202115058898926
],
[
11.311736106872559,
15.271393775939941,
9.051111221313477
],
[
3.7614328861236572,
11.027459144592285,
13.466669082641602
],
[
13.203757286071777,
6.783524036407471,
16.3250732421875
],
[
5.653453350067139,
2.5395896434783936,
20.740631103515625
],
[
4.355536460876465,
3.841763734817505,
16.293291091918945
],
[
10.013819694519043,
16.57356834411621,
16.042194366455078
],
[
2.463515520095825,
12.329632759094238,
9.019329071044922
],
[
11.905839920043945,
8.085698127746582,
11.877734184265137
],
[
0.9879157543182373,
0.08357071131467819,
17.45375633239746
],
[
6.646198749542236,
12.815374374389648,
17.202659606933594
],
[
-0.9041049480438232,
8.571439743041992,
10.179794311523438
],
[
8.538219451904297,
4.327505588531494,
13.038198471069336
],
[
11.278578758239746,
6.91340446472168,
19.617042541503906
]
] |
[
true,
true,
true
] |
CRb32
|
CRb32
|
A32B
|
[
"C",
"Rb"
] |
[
0.030303030303030304,
0.9696969696969697
] |
[
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
37,
6
] | 33
| 2
| 0
|
[
0,
0,
0
] |
[
"ocp10k_33542",
"ocp10k_58485",
"ocp100k_123542",
"ocp100k_148485",
"ocp_all_483870",
"ocp_all_508813"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001839278209792475379735
|
10018392782097924753797352387296217268953953577301613448876788705769716673445250014597861522032014324620746921077294939492518205918719653590376772472038862
| 2025-04-16T16:47:26
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| -1.415931
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_4075825359656628147872623
|
4075825359656628147872623141284731794101478290500388658747837537102914934609402883631055619378464869835792136346304293030457582007322940875786032234435142
|
1740129254243953205482110599582059628493130752459633051942972800077967779107203907135764717315499344645159971751761804571575562961423016134204225762269484
|
[
[
12.630966186523438,
0,
0
],
[
0,
14.520907402038574,
0.7400630712509155
],
[
0,
0,
33.15916442871094
]
] |
[
[
0,
0,
21.268756866455078
],
[
0,
4.840302467346191,
14.14674186706543
],
[
0,
9.680604934692383,
18.07777976989746
],
[
3.1577415466308594,
2.4201512336730957,
17.707748413085938
],
[
3.1577415466308594,
7.260453701019287,
21.6387882232666
],
[
3.1577415466308594,
12.100756645202637,
14.516773223876953
],
[
6.101813316345215,
3.2579338550567627,
20.958646774291992
],
[
6.101813316345215,
8.098236083984375,
13.836630821228027
],
[
6.101813316345215,
12.938538551330566,
17.767669677734375
],
[
2.9440717697143555,
4.0025200843811035,
21.948898315429688
],
[
2.9440717697143555,
8.842822074890137,
14.826883316040039
],
[
2.9440717697143555,
13.683125495910645,
18.757923126220703
],
[
0.21366971731185913,
6.422671318054199,
18.38789176940918
],
[
0.21366971731185913,
11.26297378540039,
22.31892967224121
],
[
0.21366971731185913,
1.5823687314987183,
14.456851959228516
],
[
3.3714113235473633,
5.6780853271484375,
17.39763832092285
],
[
3.3714113235473633,
10.518387794494629,
21.328678131103516
],
[
3.3714113235473633,
0.837782621383667,
13.466599464416504
],
[
1.8300527334213257,
1.5340094566345215,
19.9803524017334
],
[
1.8300527334213257,
6.374311923980713,
12.85833740234375
],
[
1.8300527334213257,
11.214614868164062,
16.789377212524414
],
[
4.987794399261475,
5.726444244384766,
11.874137878417969
],
[
4.987794399261475,
10.566746711730957,
15.805176734924316
],
[
4.987794399261475,
0.8861418962478638,
18.996152877807617
],
[
4.4854302406311035,
8.14659595489502,
19.36618423461914
],
[
4.4854302406311035,
12.986898422241211,
12.244169235229492
],
[
4.4854302406311035,
3.306293249130249,
15.435145378112793
],
[
1.3276888132095337,
3.954160690307617,
16.41934585571289
],
[
1.3276888132095337,
8.794463157653809,
20.350383758544922
],
[
1.3276888132095337,
13.634765625,
13.228368759155273
],
[
1.2108674049377441,
6.717461109161377,
15.697098731994629
],
[
1.2108674049377441,
11.55776309967041,
19.628137588500977
],
[
1.2108674049377441,
1.8771584033966064,
11.766059875488281
],
[
4.3686089515686035,
5.38329553604126,
20.088430404663086
],
[
4.3686089515686035,
10.223597526550293,
12.966415405273438
],
[
4.3686089515686035,
0.5429927706718445,
16.157390594482422
],
[
5.104615688323975,
2.963144063949585,
12.596384048461914
],
[
5.104615688323975,
7.8034467697143555,
16.527423858642578
],
[
5.104615688323975,
12.643749237060547,
20.45846176147461
],
[
1.9468741416931152,
4.297309875488281,
19.258106231689453
],
[
1.9468741416931152,
9.137612342834473,
12.136091232299805
],
[
1.9468741416931152,
13.977914810180664,
16.06713104248047
],
[
3.8780224323272705,
1.2581567764282227,
21.804296493530273
],
[
3.8780224323272705,
6.098459243774414,
14.682280540466309
],
[
3.8780224323272705,
10.938761711120605,
18.613319396972656
],
[
0.7202808260917664,
6.0022969245910645,
21.103248596191406
],
[
0.7202808260917664,
10.842599868774414,
13.981233596801758
],
[
0.7202808260917664,
1.1619945764541626,
17.172210693359375
],
[
2.4374606609344482,
8.42244815826416,
17.5422420501709
],
[
2.4374606609344482,
13.262750625610352,
21.47327995300293
],
[
2.4374606609344482,
3.5821456909179688,
13.611202239990234
],
[
5.595202445983887,
3.6783080101013184,
18.243288040161133
],
[
5.595202445983887,
8.518610954284668,
22.174327850341797
],
[
5.595202445983887,
13.35891342163086,
15.052311897277832
],
[
6.315483093261719,
0,
21.268756866455078
],
[
6.315483093261719,
4.840302467346191,
14.14674186706543
],
[
6.315483093261719,
9.680604934692383,
18.07777976989746
],
[
9.473224639892578,
2.4201512336730957,
17.707748413085938
],
[
9.473224639892578,
7.260453701019287,
21.6387882232666
],
[
9.473224639892578,
12.100756645202637,
14.516773223876953
],
[
12.417296409606934,
3.2579338550567627,
20.958646774291992
],
[
12.417296409606934,
8.098236083984375,
13.836630821228027
],
[
12.417296409606934,
12.938538551330566,
17.767669677734375
],
[
9.259554862976074,
4.0025200843811035,
21.948898315429688
],
[
9.259554862976074,
8.842822074890137,
14.826883316040039
],
[
9.259554862976074,
13.683125495910645,
18.757923126220703
],
[
6.529152870178223,
6.422671318054199,
18.38789176940918
],
[
6.529152870178223,
11.26297378540039,
22.31892967224121
],
[
6.529152870178223,
1.5823687314987183,
14.456851959228516
],
[
9.686894416809082,
5.6780853271484375,
17.39763832092285
],
[
9.686894416809082,
10.518387794494629,
21.328678131103516
],
[
9.686894416809082,
0.837782621383667,
13.466599464416504
],
[
8.145535469055176,
1.5340094566345215,
19.9803524017334
],
[
8.145535469055176,
6.374311923980713,
12.85833740234375
],
[
8.145535469055176,
11.214614868164062,
16.789377212524414
],
[
11.303277015686035,
5.726444244384766,
11.874137878417969
],
[
11.303277015686035,
10.566746711730957,
15.805176734924316
],
[
11.303277015686035,
0.8861418962478638,
18.996152877807617
],
[
10.80091381072998,
8.14659595489502,
19.36618423461914
],
[
10.80091381072998,
12.986898422241211,
12.244169235229492
],
[
10.80091381072998,
3.306293249130249,
15.435145378112793
],
[
7.643171787261963,
3.954160690307617,
16.41934585571289
],
[
7.643171787261963,
8.794463157653809,
20.350383758544922
],
[
7.643171787261963,
13.634765625,
13.228368759155273
],
[
7.526350498199463,
6.717461109161377,
15.697098731994629
],
[
7.526350498199463,
11.55776309967041,
19.628137588500977
],
[
7.526350498199463,
1.8771584033966064,
11.766059875488281
],
[
10.68409252166748,
5.38329553604126,
20.088430404663086
],
[
10.68409252166748,
10.223597526550293,
12.966415405273438
],
[
10.68409252166748,
0.5429927706718445,
16.157390594482422
],
[
11.420098304748535,
2.963144063949585,
12.596384048461914
],
[
11.420098304748535,
7.8034467697143555,
16.527423858642578
],
[
11.420098304748535,
12.643749237060547,
20.45846176147461
],
[
8.262356758117676,
4.297309875488281,
19.258106231689453
],
[
8.262356758117676,
9.137612342834473,
12.136091232299805
],
[
8.262356758117676,
13.977914810180664,
16.06713104248047
],
[
10.19350528717041,
1.2581567764282227,
21.804296493530273
],
[
10.19350528717041,
6.098459243774414,
14.682280540466309
],
[
10.19350528717041,
10.938761711120605,
18.613319396972656
],
[
7.035763740539551,
6.0022969245910645,
21.103248596191406
],
[
7.035763740539551,
10.842599868774414,
13.981233596801758
],
[
7.035763740539551,
1.1619945764541626,
17.172210693359375
],
[
8.752943992614746,
8.42244815826416,
17.5422420501709
],
[
8.752943992614746,
13.262750625610352,
21.47327995300293
],
[
8.752943992614746,
3.5821456909179688,
13.611202239990234
],
[
11.910685539245605,
3.6783080101013184,
18.243288040161133
],
[
11.910685539245605,
8.518610954284668,
22.174327850341797
],
[
11.910685539245605,
13.35891342163086,
15.052311897277832
],
[
3.905923843383789,
2.8908233642578125,
19.93018341064453
],
[
3.905923843383789,
7.731125831604004,
12.808167457580566
],
[
3.905923843383789,
12.571428298950195,
16.739206314086914
],
[
0.7481824159622192,
4.369630336761475,
11.924307823181152
],
[
0.7481824159622192,
9.209933280944824,
15.8553466796875
],
[
0.7481824159622192,
14.050235748291016,
19.786386489868164
],
[
2.4095592498779297,
6.78978157043457,
19.41635513305664
],
[
2.4095592498779297,
11.630084037780762,
12.294339179992676
],
[
2.4095592498779297,
1.9494792222976685,
15.485315322875977
],
[
5.567300796508789,
5.310974597930908,
16.36917495727539
],
[
5.567300796508789,
10.151277542114258,
20.300214767456055
],
[
5.567300796508789,
0.4706721305847168,
12.438136100769043
],
[
10.221406936645508,
2.8908233642578125,
19.93018341064453
],
[
10.221406936645508,
7.731125831604004,
12.808167457580566
],
[
10.221406936645508,
12.571428298950195,
16.739206314086914
],
[
7.063665390014648,
4.369630336761475,
11.924307823181152
],
[
7.063665390014648,
9.209933280944824,
15.8553466796875
],
[
7.063665390014648,
14.050235748291016,
19.786386489868164
],
[
8.725042343139648,
6.78978157043457,
19.41635513305664
],
[
8.725042343139648,
11.630084037780762,
12.294339179992676
],
[
8.725042343139648,
1.9494792222976685,
15.485315322875977
],
[
11.882783889770508,
5.310974597930908,
16.36917495727539
],
[
11.882783889770508,
10.151277542114258,
20.300214767456055
],
[
11.882783889770508,
0.4706721305847168,
12.438136100769043
],
[
4.362316608428955,
7.91374397277832,
23.12995719909668
],
[
3.7838807106018066,
8.90311336517334,
22.251495361328125
]
] |
[
true,
true,
true
] |
C2Al108Co24
|
Al54CCo12
|
A54B12C
|
[
"Al",
"C",
"Co"
] |
[
0.8059701492537313,
0.014925373134328358,
0.1791044776119403
] |
[
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
13,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
6,
6
] | 134
| 3
| 0
|
[
0,
0,
0
] |
[
"ocp_all_303014"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001850526152747445811678
|
10018505261527474458116781467511026053875315043709650094732387322180446489831549862840921502731722686272485330864416213414448192475487840349455603641622664
| 2025-04-16T16:08:27
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 0.052589
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_7238716198684453504265752
|
7238716198684453504265752566060018205882842435981350258669491828606215390022577137048371207012940242394435342234846484181045297861492585006315041527777402
|
6456614668776219103060729961424213287199661646221058990783990694910382390367021072556783368933878419403498714133218814273616517289852559910963241904823283
|
[
[
11.458127975463867,
0,
0
],
[
0,
14.119606018066406,
0
],
[
0,
0,
32.103572845458984
]
] |
[
[
2.864531993865967,
5.820221424102783,
15.384592056274414
],
[
0.9548439383506775,
1.23958158493042,
11.368383407592773
],
[
0.9548439383506775,
4.7694830894470215,
12.709295272827148
],
[
2.864531993865967,
2.2903199195861816,
14.043681144714355
],
[
2.864531993865967,
5.820221424102783,
20.735187530517578
],
[
0.9548439383506775,
1.23958158493042,
16.718978881835938
],
[
0.9548439383506775,
4.7694830894470215,
18.059890747070312
],
[
2.864531993865967,
2.2903199195861816,
19.394275665283203
],
[
2.864531993865967,
12.880024909973145,
15.384592056274414
],
[
0.9548439383506775,
8.299385070800781,
11.368383407592773
],
[
0.9548439383506775,
11.829286575317383,
12.709295272827148
],
[
2.864531993865967,
9.350123405456543,
14.043681144714355
],
[
2.864531993865967,
12.880024909973145,
20.735187530517578
],
[
0.9548439383506775,
8.299385070800781,
16.718978881835938
],
[
0.9548439383506775,
11.829286575317383,
18.059890747070312
],
[
2.864531993865967,
9.350123405456543,
19.394275665283203
],
[
6.683907985687256,
5.820221424102783,
15.384592056274414
],
[
4.774219989776611,
1.23958158493042,
11.368383407592773
],
[
4.774219989776611,
4.7694830894470215,
12.709295272827148
],
[
6.683907985687256,
2.2903199195861816,
14.043681144714355
],
[
6.683907985687256,
5.820221424102783,
20.735187530517578
],
[
4.774219989776611,
1.23958158493042,
16.718978881835938
],
[
4.774219989776611,
4.7694830894470215,
18.059890747070312
],
[
6.683907985687256,
2.2903199195861816,
19.394275665283203
],
[
6.683907985687256,
12.880024909973145,
15.384592056274414
],
[
4.774219989776611,
8.299385070800781,
11.368383407592773
],
[
4.774219989776611,
11.829286575317383,
12.709295272827148
],
[
6.683907985687256,
9.350123405456543,
14.043681144714355
],
[
6.683907985687256,
12.880024909973145,
20.735187530517578
],
[
4.774219989776611,
8.299385070800781,
16.718978881835938
],
[
4.774219989776611,
11.829286575317383,
18.059890747070312
],
[
6.683907985687256,
9.350123405456543,
19.394275665283203
],
[
10.503283500671387,
5.820221424102783,
15.384592056274414
],
[
8.593595504760742,
1.23958158493042,
11.368383407592773
],
[
8.593595504760742,
4.7694830894470215,
12.709295272827148
],
[
10.503283500671387,
2.2903199195861816,
14.043681144714355
],
[
10.503283500671387,
5.820221424102783,
20.735187530517578
],
[
8.593595504760742,
1.23958158493042,
16.718978881835938
],
[
8.593595504760742,
4.7694830894470215,
18.059890747070312
],
[
10.503283500671387,
2.2903199195861816,
19.394275665283203
],
[
10.503283500671387,
12.880024909973145,
15.384592056274414
],
[
8.593595504760742,
8.299385070800781,
11.368383407592773
],
[
8.593595504760742,
11.829286575317383,
12.709295272827148
],
[
10.503283500671387,
9.350123405456543,
14.043681144714355
],
[
10.503283500671387,
12.880024909973145,
20.735187530517578
],
[
8.593595504760742,
8.299385070800781,
16.718978881835938
],
[
8.593595504760742,
11.829286575317383,
18.059890747070312
],
[
10.503283500671387,
9.350123405456543,
19.394275665283203
],
[
2.864531993865967,
6.753768444061279,
12.636961936950684
],
[
0.9548439383506775,
0.3060348331928253,
14.116013526916504
],
[
0.9548439383506775,
3.8359363079071045,
15.312259674072266
],
[
2.864531993865967,
3.2238667011260986,
11.440715789794922
],
[
2.864531993865967,
6.753768444061279,
17.98755645751953
],
[
0.9548439383506775,
0.3060348331928253,
19.466609954833984
],
[
0.9548439383506775,
3.8359363079071045,
20.66285514831543
],
[
2.864531993865967,
3.2238667011260986,
16.791311264038086
],
[
2.864531993865967,
13.813570976257324,
12.636961936950684
],
[
0.9548439383506775,
7.365838050842285,
14.116013526916504
],
[
0.9548439383506775,
10.895739555358887,
15.312259674072266
],
[
2.864531993865967,
10.283669471740723,
11.440715789794922
],
[
2.864531993865967,
13.813570976257324,
17.98755645751953
],
[
0.9548439383506775,
7.365838050842285,
19.466609954833984
],
[
0.9548439383506775,
10.895739555358887,
20.66285514831543
],
[
2.864531993865967,
10.283669471740723,
16.791311264038086
],
[
6.683907985687256,
6.753768444061279,
12.636961936950684
],
[
4.774219989776611,
0.3060348331928253,
14.116013526916504
],
[
4.774219989776611,
3.8359363079071045,
15.312259674072266
],
[
6.683907985687256,
3.2238667011260986,
11.440715789794922
],
[
6.683907985687256,
6.753768444061279,
17.98755645751953
],
[
4.774219989776611,
0.3060348331928253,
19.466609954833984
],
[
4.774219989776611,
3.8359363079071045,
20.66285514831543
],
[
6.683907985687256,
3.2238667011260986,
16.791311264038086
],
[
6.683907985687256,
13.813570976257324,
12.636961936950684
],
[
4.774219989776611,
7.365838050842285,
14.116013526916504
],
[
4.774219989776611,
10.895739555358887,
15.312259674072266
],
[
6.683907985687256,
10.283669471740723,
11.440715789794922
],
[
6.683907985687256,
13.813570976257324,
17.98755645751953
],
[
4.774219989776611,
7.365838050842285,
19.466609954833984
],
[
4.774219989776611,
10.895739555358887,
20.66285514831543
],
[
6.683907985687256,
10.283669471740723,
16.791311264038086
],
[
10.503283500671387,
6.753768444061279,
12.636961936950684
],
[
8.593595504760742,
0.3060348331928253,
14.116013526916504
],
[
8.593595504760742,
3.8359363079071045,
15.312259674072266
],
[
10.503283500671387,
3.2238667011260986,
11.440715789794922
],
[
10.503283500671387,
6.753768444061279,
17.98755645751953
],
[
8.593595504760742,
0.3060348331928253,
19.466609954833984
],
[
8.593595504760742,
3.8359363079071045,
20.66285514831543
],
[
10.503283500671387,
3.2238667011260986,
16.791311264038086
],
[
10.503283500671387,
13.813570976257324,
12.636961936950684
],
[
8.593595504760742,
7.365838050842285,
14.116013526916504
],
[
8.593595504760742,
10.895739555358887,
15.312259674072266
],
[
10.503283500671387,
10.283669471740723,
11.440715789794922
],
[
10.503283500671387,
13.813570976257324,
17.98755645751953
],
[
8.593595504760742,
7.365838050842285,
19.466609954833984
],
[
8.593595504760742,
10.895739555358887,
20.66285514831543
],
[
10.503283500671387,
10.283669471740723,
16.791311264038086
],
[
8.593595504760742,
2.067999839782715,
20.074275970458984
],
[
8.593595504760742,
1.778361201286316,
21.000024795532227
]
] |
[
true,
true,
true
] |
HOSi48Zr48
|
HOSi48Zr48
|
A48B48CD
|
[
"H",
"O",
"Si",
"Zr"
] |
[
0.01020408163265306,
0.01020408163265306,
0.4897959183673469,
0.4897959183673469
] |
[
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
40,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
8,
1
] | 98
| 4
| 0
|
[
0,
0,
0
] |
[
"ocp_all_418971"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001809059874959947620810
|
10018090598749599476208105694136852059067946835291652713734288691982905769324809828387227213320911873237728501458435723505047601717032892995096366366926975
| 2025-04-17T17:35:57
|
DS_3u17g7ukggi5_0
| 1
|
VASP
|
DFT-rPBE
| 0.682087
|
[] |
[] | null | null | null | null | null | null | null | null | null |
CO_1008774560038609943839404
|
10087745600386099438394041002030391782780500094244190667909440037598065192855158447715926917474098910423326144680813154086608173770274900226316997244873844
|
6799923372939753255974157380602055201990034998705797109155302461695034325005605632168900382069256624604732294541350668119586613812270487174313126026005104
|
[
[
12.372114181518555,
0,
0
],
[
0,
40.313629150390625,
3.571521759033203
],
[
0,
0,
28.572174072265625
]
] |
[
[
1.0310094356536865,
13.18252944946289,
12.354116439819336
],
[
4.124038219451904,
13.18252944946289,
14.139877319335938
],
[
1.0310094356536865,
28.3317928314209,
15.925638198852539
],
[
4.124038219451904,
28.3317928314209,
14.139877319335938
],
[
2.062019109725952,
1.9619090557098389,
14.139877319335938
],
[
5.155047416687012,
1.9619090557098389,
12.354116439819336
],
[
2.062019109725952,
17.109073638916016,
14.139877319335938
],
[
5.155047416687012,
17.109073638916016,
12.354116439819336
],
[
2.062019109725952,
5.611913681030273,
14.139877319335938
],
[
5.155047416687012,
5.611913681030273,
12.354116439819336
],
[
2.062019109725952,
20.758668899536133,
14.139877319335938
],
[
5.155047416687012,
20.758668899536133,
15.925638198852539
],
[
1.0310094356536865,
9.538492202758789,
12.354116439819336
],
[
4.124038219451904,
9.538492202758789,
14.139877319335938
],
[
1.0310094356536865,
24.68234634399414,
15.925638198852539
],
[
4.124038219451904,
24.68234634399414,
14.139877319335938
],
[
1.0310094356536865,
13.18252944946289,
15.925638198852539
],
[
4.124038219451904,
13.18252944946289,
17.71139907836914
],
[
1.0310094356536865,
28.3317928314209,
19.497159957885742
],
[
4.124038219451904,
28.3317928314209,
17.71139907836914
],
[
2.062019109725952,
1.9619090557098389,
17.71139907836914
],
[
5.155047416687012,
1.9619090557098389,
15.925638198852539
],
[
2.062019109725952,
17.109073638916016,
17.71139907836914
],
[
5.155047416687012,
17.109073638916016,
15.925638198852539
],
[
2.062019109725952,
5.611913681030273,
17.71139907836914
],
[
5.155047416687012,
5.611913681030273,
15.925638198852539
],
[
2.062019109725952,
20.758668899536133,
17.71139907836914
],
[
5.155047416687012,
20.758668899536133,
19.497159957885742
],
[
1.0310094356536865,
9.538492202758789,
15.925638198852539
],
[
4.124038219451904,
9.538492202758789,
17.71139907836914
],
[
1.0310094356536865,
24.68234634399414,
19.497159957885742
],
[
4.124038219451904,
24.68234634399414,
17.71139907836914
],
[
7.217066764831543,
13.18252944946289,
12.354116439819336
],
[
10.310094833374023,
13.18252944946289,
14.139877319335938
],
[
7.217066764831543,
28.3317928314209,
15.925638198852539
],
[
10.310094833374023,
28.3317928314209,
14.139877319335938
],
[
8.248076438903809,
1.9619090557098389,
14.139877319335938
],
[
11.341104507446289,
1.9619090557098389,
12.354116439819336
],
[
8.248076438903809,
17.109073638916016,
14.139877319335938
],
[
11.341104507446289,
17.109073638916016,
12.354116439819336
],
[
8.248076438903809,
5.611913681030273,
14.139877319335938
],
[
11.341104507446289,
5.611913681030273,
12.354116439819336
],
[
8.248076438903809,
20.758668899536133,
14.139877319335938
],
[
11.341104507446289,
20.758668899536133,
15.925638198852539
],
[
7.217066764831543,
9.538492202758789,
12.354116439819336
],
[
10.310094833374023,
9.538492202758789,
14.139877319335938
],
[
7.217066764831543,
24.68234634399414,
15.925638198852539
],
[
10.310094833374023,
24.68234634399414,
14.139877319335938
],
[
7.217066764831543,
13.18252944946289,
15.925638198852539
],
[
10.310094833374023,
13.18252944946289,
17.71139907836914
],
[
7.217066764831543,
28.3317928314209,
19.497159957885742
],
[
10.310094833374023,
28.3317928314209,
17.71139907836914
],
[
8.248076438903809,
1.9619090557098389,
17.71139907836914
],
[
11.341104507446289,
1.9619090557098389,
15.925638198852539
],
[
8.248076438903809,
17.109073638916016,
17.71139907836914
],
[
11.341104507446289,
17.109073638916016,
15.925638198852539
],
[
8.248076438903809,
5.611913681030273,
17.71139907836914
],
[
11.341104507446289,
5.611913681030273,
15.925638198852539
],
[
8.248076438903809,
20.758668899536133,
17.71139907836914
],
[
11.341104507446289,
20.758668899536133,
19.497159957885742
],
[
7.217066764831543,
9.538492202758789,
15.925638198852539
],
[
10.310094833374023,
9.538492202758789,
17.71139907836914
],
[
7.217066764831543,
24.68234634399414,
19.497159957885742
],
[
10.310094833374023,
24.68234634399414,
17.71139907836914
],
[
2.062019109725952,
11.359970092773438,
14.139877319335938
],
[
5.155047416687012,
11.359970092773438,
12.354116439819336
],
[
2.062019109725952,
11.359970092773438,
17.71139907836914
],
[
5.155047416687012,
11.359970092773438,
15.925638198852539
],
[
8.248076438903809,
11.359970092773438,
14.139877319335938
],
[
11.341104507446289,
11.359970092773438,
12.354116439819336
],
[
8.248076438903809,
11.359970092773438,
17.71139907836914
],
[
11.341104507446289,
11.359970092773438,
15.925638198852539
],
[
1.0310094356536865,
3.7862982749938965,
12.354116439819336
],
[
4.124038219451904,
3.7862982749938965,
14.139877319335938
],
[
1.0310094356536865,
18.933307647705078,
12.354116439819336
],
[
4.124038219451904,
18.933307647705078,
14.139877319335938
],
[
2.062019109725952,
26.507688522338867,
14.139877319335938
],
[
5.155047416687012,
26.507688522338867,
15.925638198852539
],
[
1.0310094356536865,
3.7862982749938965,
15.925638198852539
],
[
4.124038219451904,
3.7862982749938965,
17.71139907836914
],
[
1.0310094356536865,
18.933307647705078,
15.925638198852539
],
[
4.124038219451904,
18.933307647705078,
17.71139907836914
],
[
2.062019109725952,
26.507688522338867,
17.71139907836914
],
[
5.155047416687012,
26.507688522338867,
19.497159957885742
],
[
7.217066764831543,
3.7862982749938965,
12.354116439819336
],
[
10.310094833374023,
3.7862982749938965,
14.139877319335938
],
[
7.217066764831543,
18.933307647705078,
12.354116439819336
],
[
10.310094833374023,
18.933307647705078,
14.139877319335938
],
[
8.248076438903809,
26.507688522338867,
14.139877319335938
],
[
11.341104507446289,
26.507688522338867,
15.925638198852539
],
[
7.217066764831543,
3.7862982749938965,
15.925638198852539
],
[
10.310094833374023,
3.7862982749938965,
17.71139907836914
],
[
7.217066764831543,
18.933307647705078,
15.925638198852539
],
[
10.310094833374023,
18.933307647705078,
17.71139907836914
],
[
8.248076438903809,
26.507688522338867,
17.71139907836914
],
[
11.341104507446289,
26.507688522338867,
19.497159957885742
],
[
5.048440456390381,
16.703065872192383,
17.6872501373291
],
[
4.746150016784668,
15.551809310913086,
17.052406311035156
],
[
4.6820149421691895,
14.68064022064209,
17.57904815673828
]
] |
[
true,
true,
true
] |
HMo8N2Te64W24
|
HMo8N2Te64W24
|
A64B24C8D2E
|
[
"H",
"Mo",
"N",
"Te",
"W"
] |
[
0.010101010101010102,
0.08080808080808081,
0.020202020202020204,
0.6464646464646465,
0.24242424242424243
] |
[
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
42,
42,
42,
42,
42,
42,
42,
42,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
7,
7,
1
] | 99
| 5
| 0
|
[
0,
0,
0
] |
[
"ocp_all_195369"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
| null | null | null |
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst All. ColabFit, 2023. https://doi.org/10.60732/198ab33a
Cite this dataset
Chanussot, L., Das, A., Goyal, S., Lavril, T., Shuaibi, M., Riviere, M., Tran, K., Heras-Domingo, J., Ho, C., Hu, W., Palizhati, A., Sriram, A., Wood, B., Yoon, J., Parikh, D., Zitnick, C. L., and Ulissi, Z. JARVIS Open Catalyst All. ColabFit, 2023. https://doi.org/10.60732/198ab33aThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_3u17g7ukggi5_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
JARVIS Open Catalyst All
Description
The JARVIS_Open_Catalyst_All dataset is part of the joint automated repository for various integrated simulations (JARVIS) DFT database. This subset contains configurations from the Open Catalyst Project (OCP) 460328 training, rest validation and test dataset. JARVIS is a set of tools and datasets built to meet current materials design challenges.
Dataset authors
Lowik Chanussot, Abhishek Das, Siddharth Goyal, Thibaut Lavril, Muhammed Shuaibi, Morgane Riviere, Kevin Tran, Javier Heras-Domingo, Caleb Ho, Weihua Hu, Aini Palizhati, Anuroop Sriram, Brandon Wood, Junwoong Yoon, Devi Parikh, C. Lawrence Zitnick, Zachary Ulissi
Publication
https://doi.org/10.1021/acscatal.0c04525
Original data link
https://figshare.com/ndownloader/files/40902845
License
unknown
Number of unique molecular configurations
485236
Number of atoms
37726627
Elements included
Ag, Al, As, Au, B, Bi, C, Ca, Cd, Cl, Co, Cr, Cs, Cu, Fe, Ga, Ge, H, Hf, Hg, In, Ir, K, Mn, Mo, N, Na, Nb, Ni, O, Os, P, Pb, Pd, Pt, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sn, Sr, Ta, Tc, Te, Ti, Tl, V, W, Y, Zn, Zr
Properties included
energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 57