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_4027259784988754220379052 | 4027259784988754220379052121935163656002618993712498759042962951414976367512214272436532325080946943224287870110709775922679476287469784589342873624949469 | 2025-04-16T19:57:50 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -775.726332 | [
[
-0.586967,
-0.712988,
0.312528
],
[
0.017711,
0.326111,
-0.149312
],
[
1.433084,
0.153479,
-0.038133
],
[
0.703471,
-0.275142,
-0.302749
],
[
0.2277,
0.897924,
0.023949
],
[
-0.253587,
-0.44531,
0.582466
],
[
-0.73... | [
[
-0.057512941334763486,
0.0011908487336728963,
-0.0007770741276815915
],
[
0.0011908487336728963,
-0.05601496042002412,
-0.0005292175587836414
],
[
-0.0007770741276815915,
-0.0005292175587836414,
-0.05504569150182921
]
] | false | null | null | null | null | null | 1.811532 | 0.917888 | null | CO_6289930687851109231050660 | 6289930687851109231050660858915824130661625990725343387625800077845759093341541845808708711342514571672954862295075981608492498622330997492812291996550638 | 7298969421033812147651089506815745654312535239080465207763706168634936640436025739274706796819883338828460338724718804413331789171856096966181555190208983 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
3.7076,
3.69355,
7.15021
],
[
3.5479,
8.9337,
1.83827
],
[
7.11448,
1.74693,
5.43028
],
[
7.15374,
9.15148,
1.85131
],
[
9.00439,
10.74156,
5.42325
],
[
9.01763,
0.04096,
8.94142
],
[
1.92598,
5.44232,
0.03... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__246"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4032781058549586216494334 | 4032781058549586216494334804248066838142034249319244679180130682290859423673532148475634962732518656534061256956248393565033725205314567441250587506743761 | 2025-04-16T18:47:29 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -778.820541 | [
[
0.536555,
-0.077103,
0.183809
],
[
-0.692766,
0.313472,
0.110859
],
[
0.166028,
-0.191681,
0.063662
],
[
0.148594,
0.018966,
-0.502286
],
[
0.154285,
0.291304,
-0.084819
],
[
0.294937,
-0.078117,
0.428858
],
[
0.17... | [
[
-0.07796851381942223,
-0.0000012670263525543015,
-0.00015656825642278155
],
[
-0.0000012670263525543015,
-0.07655223425914068,
0.0011238461332065395
],
[
-0.00015656825642278155,
0.0011238461332065395,
-0.07856126369959825
]
] | false | null | null | null | null | null | 0.86666 | 0.430471 | null | CO_1278811144110444635730538 | 12788111441104446357305387456473147519822166726993938120182574125305716705250941266527636580611332111944084114813466019052660590643931425680688571169918453 | 10986978725834273743932754458627539034941413222902717975990140646050152009216308611620209800109253078714880854593608697778139094991230414274386243779525705 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
7.21209,
0.01724,
10.85092
],
[
0.01234,
9.01702,
9.00842
],
[
7.26489,
1.85383,
5.42616
],
[
7.25625,
5.41147,
1.86074
],
[
7.20012,
5.41065,
5.45815
],
[
1.77405,
0.00867,
1.78946
],
[
1.79729,
10.81483,
... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__10"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4049750844327616351188728 | 4049750844327616351188728145694518535160097613486683658602712823387133416302301190795709725067501607031984482400482397271374603500577801750984264914137187 | 2025-04-16T16:46:28 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.600465 | [
[
1.808731,
0.995528,
-1.861119
],
[
0.682903,
0.854519,
1.793203
],
[
0.041779,
-1.456024,
-1.143153
],
[
0.474599,
0.051447,
0.104768
],
[
-1.101713,
0.979806,
0.044158
],
[
0.338958,
0.807478,
0.968118
],
[
0.7184... | [
[
-0.027033449020354098,
-0.0042753900606661505,
0.0024101400244324425
],
[
-0.0042753900606661505,
-0.0071105830980803695,
0.00695901429046742
],
[
0.0024101400244324425,
0.00695901429046742,
-0.008435486964758987
]
] | false | null | null | null | null | null | 3.846161 | 1.575428 | null | CO_9358514507457439203767661 | 935851450745743920376766131345305670444484892980761843490113630203498477613186327609840363740372914507578628361827121984663353885033827850445064831160414 | 1991927292682433540116123999941597617652391650725718530873724341641307072953525542529885893072600702840963902395680263109960303017821662545957169248555085 | [
[
7.409075,
-3.640726,
-0.365973
],
[
0,
7.779938,
3.205855
],
[
0,
0,
15.758741
]
] | [
[
1.00479,
4.23502,
15.83204
],
[
1.23522,
5.25751,
12.70965
],
[
6.93664,
-1.57287,
3.42429
],
[
5.24528,
-1.2988,
7.47383
],
[
3.93176,
1.62241,
11.32345
],
[
2.94388,
5.53181,
9.09276
],
[
2.26574,
6.47589,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__520"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4069053072825347358782351 | 4069053072825347358782351517149248348744104876692993646755502844943261604750445123634551478385568255063064226921831233987594781871943076016250648342735118 | 2025-04-16T17:29:43 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -488.381136 | [
[
-0.17266,
-0.011699,
0.603587
],
[
-0.351507,
-1.543512,
-1.300241
],
[
0.87663,
1.695848,
0.832706
],
[
1.052598,
0.956261,
-0.832349
],
[
-1.42059,
-1.54167,
1.550059
],
[
-0.639933,
0.082408,
-0.312958
],
[
0.92... | [
[
-0.01810466438183093,
-0.007648963192260807,
-0.0013813208676674757
],
[
-0.007648963192260807,
-0.016934687254674986,
0.001708082594934842
],
[
-0.0013813208676674757,
0.001708082594934842,
-0.023627688426197266
]
] | false | null | null | null | null | null | 4.823099 | 1.494933 | null | CO_1314816351478829761347374 | 13148163514788297613473748829671212675198727302890328353621319864719563670960554766821563740666662719642674035860889930784670097912428017280900565755907459 | 11193187170202693965521125132333935007049531374211789557918095622055357241598918763630762825472741752405746565799093790290648080385642792647296459699717796 | [
[
7.708408,
-5.198496,
-0.403731
],
[
0,
7.772201,
2.720692
],
[
0,
0,
15.285504
]
] | [
[
1.89432,
-1.1295,
11.67304
],
[
4.30786,
1.60701,
7.47181
],
[
6.6543,
-3.80019,
2.7108
],
[
6.97438,
-2.69652,
7.66728
],
[
0.50795,
5.65603,
10.26175
],
[
4.71883,
-3.08328,
8.55096
],
[
2.50728,
-1.4939,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__580"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4069182286361866855528949 | 4069182286361866855528949436796914196188821017782817770334862495709287309958657554682682464802774798773637905292051365774523266320839349620599767298088611 | 2025-04-16T21:27:46 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -493.892126 | [
[
0.200738,
0.388168,
1.805506
],
[
-0.421143,
0.543389,
0.672055
],
[
0.460448,
-0.938533,
0.280044
],
[
-0.193645,
0.490435,
0.218271
],
[
-1.534781,
1.095952,
-0.096474
],
[
-0.090268,
-0.869401,
-0.444296
],
[
0.... | [
[
-0.01594312366588242,
-0.002035368608968782,
0.00588900741498075
],
[
-0.002035368608968782,
-0.023381785449655718,
0.00126881766567343
],
[
0.00588900741498075,
0.00126881766567343,
-0.015754573916698614
]
] | false | null | null | null | null | null | 4.484423 | 1.381169 | null | CO_2576550322182095083844513 | 2576550322182095083844513259393095452499129031520388391166691715418201867566283606194733798418999438517051304865064485041635632793900275248287657819107791 | 11718404264308918462455469814948858181855534567493018205785633299044663458181597911189857659021038323548346403574514285283739882488793278743011751789043703 | [
[
6.901301,
-4.466533,
0.461673
],
[
0,
8.439537,
2.505189
],
[
0,
0,
15.592358
]
] | [
[
3.02789,
-0.87275,
10.7143
],
[
4.28729,
2.38197,
6.8134
],
[
5.693,
-0.69793,
2.90957
],
[
0.88011,
4.40366,
7.89042
],
[
1.27951,
6.0404,
10.09901
],
[
4.89165,
0.10665,
7.27641
],
[
3.34864,
-0.96338,
1.... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__626"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4052207424196697103138320 | 4052207424196697103138320337553081388108692695029850542411810750630195349938386329204275137266418145615662862206113626958991187750770932261665014386705089 | 2025-04-16T18:06:57 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.40932 | [
[
-0.774937,
0.922739,
1.237516
],
[
0.010243,
-0.242179,
-0.223503
],
[
-2.2306,
-0.822994,
0.248272
],
[
-1.685369,
-1.418028,
-2.123903
],
[
-0.164603,
0.481118,
1.257803
],
[
0.78058,
-0.159307,
0.922023
],
[
2.0... | [
[
0.003150158312433665,
0.006924617333674677,
0.004200897649248734
],
[
0.006924617333674677,
-0.0100384250969592,
-0.00349775419716323
],
[
0.004200897649248734,
-0.00349775419716323,
-0.00490214368255997
]
] | false | null | null | null | null | null | 3.554481 | 1.476172 | null | CO_1245519845141609448918106 | 12455198451416094489181066238123094569775983665826489763485521199780119707987889228482019008261715339973984580679124653867257774349721969630050849184335341 | 6525148738454924597569095750326300233992250711093229695600618153984633390590568531566911595665480753563011219214646486098001845034436880777204247812541950 | [
[
6.634618,
-3.648916,
1.516942
],
[
0,
8.138389,
1.006197
],
[
0,
0,
16.524729
]
] | [
[
2.87072,
5.89547,
14.27924
],
[
2.8249,
1.30862,
2.79231
],
[
1.15211,
6.7303,
5.94596
],
[
3.93796,
1.19526,
10.14839
],
[
0.79873,
1.39875,
4.46909
],
[
1.19001,
2.39084,
8.29723
],
[
2.04544,
5.54684,
17... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__773"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4054557141763266951736236 | 4054557141763266951736236333627723760298848397599381595591854362166233259992287959996581747762272622940017747293744147478254426085953998884246707564807994 | 2025-04-16T17:13:46 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -487.236319 | [
[
2.625629,
0.759464,
-0.3628
],
[
-0.087201,
-0.183948,
0.505098
],
[
-1.813416,
3.365601,
1.84502
],
[
0.845809,
0.112654,
-0.342856
],
[
0.913465,
-0.182276,
0.228716
],
[
0.359295,
-0.475851,
-3.456283
],
[
2.319... | [
[
0.010287623590319213,
-0.0015343689129432591,
0.0022099061701649817
],
[
-0.0015343689129432591,
-0.000260639179587759,
0.0010034536636773772
],
[
0.0022099061701649817,
0.0010034536636773772,
-0.0075658200491949155
]
] | false | null | null | null | null | null | 4.530147 | 1.918319 | null | CO_2269834017353849622621855 | 2269834017353849622621855517697485105747190392858183368599611163680193411738360728027492495286371502014373391454562607858624788281908647343353090714654070 | 7414623358843251380103170268387133049532718446419876812910168395320652782449182200292006260013020882689580421247839441221838563362551780006641236141204679 | [
[
7.325115,
-4.454414,
-0.756703
],
[
0,
8.399301,
1.831371
],
[
0,
0,
14.672041
]
] | [
[
5.28747,
-2.57037,
0.55681
],
[
4.27612,
1.57123,
6.87771
],
[
3.61964,
-1.65651,
1.08797
],
[
2.83124,
2.47015,
15.15818
],
[
0.43025,
0.08017,
7.33863
],
[
1.55827,
0.20207,
2.34804
],
[
2.25014,
2.29354,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1122"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4060459562452269163282051 | 4060459562452269163282051021457434940054924297853595195176591209474362435242939135578241501847050242552189191562097774254450624215596439290062524103719463 | 2025-04-16T18:47:00 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -780.105298 | [
[
0.078629,
-0.013164,
0.732312
],
[
-0.019359,
0.393465,
-0.850108
],
[
-0.327323,
-0.945695,
0.667271
],
[
-0.003909,
0.127554,
0.190521
],
[
-0.397855,
-0.905452,
-0.557748
],
[
0.235291,
0.160682,
-1.260137
],
[
... | [
[
-0.011151691872197366,
0.000996307135728241,
0.00020875351422429146
],
[
0.000996307135728241,
-0.010246348490469749,
-0.0009040513893385605
],
[
0.00020875351422429146,
-0.0009040513893385605,
-0.004775840503888597
]
] | false | null | null | null | null | null | 2.801882 | 1.334174 | null | CO_4546773143635493787500417 | 4546773143635493787500417034548311590322993113564959403522289757586740349193778586607998441486724843837036894094975723527732160078421051561792782173763217 | 6646885055255666075494174407662214870324092317891071145116556280657199854219870279658387307836578353423549685333875987975543329181130398512746089144060770 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
0.05267,
7.12512,
6.96115
],
[
10.58953,
1.69967,
1.87314
],
[
0.03479,
1.907,
5.22407
],
[
5.41644,
7.04987,
8.81464
],
[
8.90471,
3.68275,
5.31036
],
[
5.32588,
1.7258,
7.2485
],
[
8.91336,
8.72052,
3.538... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__390"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4055770722465704189723915 | 4055770722465704189723915602339001675065896143904917024375618174936150636612405014923841022098190388666649269868186927131171824022480875153759896989358370 | 2025-04-16T22:04:30 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.025085 | [
[
-0.255248,
0.60484,
0.105814
],
[
-0.332696,
0.307534,
0.710147
],
[
0.615242,
0.881245,
-0.836931
],
[
1.329932,
0.053104,
-0.479192
],
[
0.246132,
0.69988,
1.001077
],
[
-1.084686,
-0.277475,
0.334746
],
[
-1.028... | [
[
-0.027041344529398343,
-0.0042616400160618295,
-0.001520887253231351
],
[
-0.0042616400160618295,
-0.014763303678834959,
0.0008072767903417407
],
[
-0.001520887253231351,
0.0008072767903417407,
-0.024490882896797794
]
] | false | null | null | null | null | null | 4.53869 | 1.574985 | null | CO_1262607132294530880927243 | 12626071322945308809272433949458930245351761353310686121963773204771364287087659303636775744110686722078259260765512001156821976339374312703479312718202919 | 10258848473648124411640720452097490839758490298347689291917938609061542739837287354828037497560889197929736304189506704051889582974878947613898456255042225 | [
[
6.450224,
-4.139598,
1.174794
],
[
0,
8.585807,
1.016558
],
[
0,
0,
16.72326
]
] | [
[
1.98638,
6.10511,
16.76029
],
[
1.41419,
-0.58208,
2.70919
],
[
6.40479,
2.17341,
7.94124
],
[
2.00325,
1.61223,
12.04407
],
[
0.30649,
0.45968,
4.71579
],
[
1.23351,
1.3598,
8.57463
],
[
1.90891,
5.96501,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__797"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4073445348579575266197396 | 4073445348579575266197396653415613620644111229622233023091207667186708118761616854821533114631464243086671083816046763357055249921889891580481794071322149 | 2025-04-16T21:44:51 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -753.878551 | [
[
0.256025,
1.42522,
1.188888
],
[
0.906177,
-0.841319,
1.58516
],
[
-1.26011,
1.985364,
0.491768
],
[
-0.456791,
1.370191,
-1.380897
],
[
2.271983,
-0.762484,
2.541169
],
[
-2.78353,
1.642319,
1.221585
],
[
-0.34369... | [
[
-0.006990483979480123,
-0.0018435171014573827,
-0.005103251348105055
],
[
-0.0018435171014573827,
-0.0045595347636219865,
-0.003596301384751801
],
[
-0.005103251348105055,
-0.003596301384751801,
-0.004727506257217756
]
] | false | null | null | null | null | null | 5.441953 | 2.392183 | null | CO_3733116654474718167649817 | 3733116654474718167649817394275229620110637793228570238553926140127892931609277644768757158169640681652890781622860392151927967140649944839635679797991336 | 7633839996762319597095156357836523840354219869809206671282810985660463032662604809071701155661115477709934880979161005544991008463313646464169403779464849 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
10.82112,
8.85788,
8.78058
],
[
7.23829,
1.85605,
5.14338
],
[
7.305,
5.10348,
5.35547
],
[
1.90634,
10.8265,
1.98603
],
[
1.63426,
7.37109,
1.55451
],
[
2.05645,
7.10304,
5.27173
],
[
8.9573,
3.45109,
8.97... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__57"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4072574034838765181377953 | 4072574034838765181377953757761217420558163623114928202835078456491046693351767789332044023816562525832721664887061232502502533846901095657775983313981275 | 2025-04-16T16:47:36 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.871387 | [
[
-1.658323,
-0.997746,
0.174776
],
[
0.165382,
-0.697226,
-0.372539
],
[
0.662678,
-0.409554,
-0.550276
],
[
0.539052,
1.911164,
-0.075264
],
[
0.767776,
-0.26126,
0.739432
],
[
1.063742,
1.454465,
3.872986
],
[
-1.... | [
[
-0.008250288905975778,
-0.0066623491202050635,
0.0026770831282373437
],
[
-0.0066623491202050635,
-0.007352553923872611,
0.007139687255134363
],
[
0.0026770831282373437,
0.007139687255134363,
-0.005962376354755507
]
] | false | null | null | null | null | null | 4.271655 | 1.697384 | null | CO_1173475037362142703546661 | 11734750373621427035466611329521464847447105920855787136399502446395308132163255205022470304832618325513774414686491143963023497723873388791603336072109838 | 5276375244551079924609420333853649332875271190803134536783271560138878973003241553585751241808535848240378602745693056981521727257449298868698911176897431 | [
[
7.18349,
-3.975515,
-1.241596
],
[
0,
7.870849,
3.492338
],
[
0,
0,
16.018151
]
] | [
[
0.44975,
6.07676,
16.59902
],
[
0.88905,
6.86345,
12.57117
],
[
6.43766,
-1.63308,
2.21854
],
[
5.94564,
-1.94737,
6.50481
],
[
4.51736,
1.39986,
10.22888
],
[
3.44915,
4.82671,
8.80863
],
[
2.61546,
5.43947,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__540"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4072405907164820851023978 | 4072405907164820851023978034228953797671689093577790770670550027336284025184590062407085240257965107844160399200794497703674354209962205800303191252823826 | 2025-04-16T16:08:14 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -484.799021 | [
[
0.745385,
-0.173676,
-0.528395
],
[
-0.089241,
-0.828377,
-1.542138
],
[
-0.299602,
-3.001733,
-0.820719
],
[
-0.520401,
-0.440991,
-0.051736
],
[
-2.584967,
0.671976,
0.401251
],
[
-1.049795,
-0.185562,
-0.551918
],
[... | [
[
-0.007575057482701224,
-0.0006512952357767922,
-0.0006274838784615474
],
[
-0.0006512952357767922,
-0.010268393500702367,
0.007519870059010164
],
[
-0.0006274838784615474,
0.007519870059010164,
-0.016630994145136888
]
] | false | null | null | null | null | null | 4.374952 | 1.734595 | null | CO_1289779676457973510757038 | 12897796764579735107570384459791708806713917624634354550292667394650003796169032671314997211238131100154458059499508810923482443274520192756178143259489818 | 5003624456235722154448189875198702533986808212394934688150415821139028118166222983993661093934197967176297560457140407534148501566723941853873206834977413 | [
[
7.105539,
-4.865952,
2.694785
],
[
0,
8.44747,
-0.055387
],
[
0,
0,
15.409844
]
] | [
[
1.4358,
4.64409,
2.5871
],
[
1.15109,
2.2101,
3.09977
],
[
2.39892,
6.4755,
3.89812
],
[
1.32176,
2.11062,
13.38313
],
[
1.21285,
-0.59164,
4.74197
],
[
1.43437,
4.45653,
11.50013
],
[
2.49792,
0.43137,
2.5... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__934"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4083867004857351256109405 | 4083867004857351256109405062634847082141463623304678991129710019251259309686667556571346938933145010073391010452440938965155801769668926722974918927133455 | 2025-04-16T22:04:30 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -488.463958 | [
[
-0.256104,
0.200162,
-0.318062
],
[
-1.093779,
1.344858,
1.103968
],
[
-3.848085,
-0.572078,
-0.3715
],
[
1.583247,
0.628863,
-0.577346
],
[
1.824127,
-2.49634,
1.44742
],
[
0.376886,
1.423548,
1.977251
],
[
-0.328... | [
[
0.00012944889927081878,
-0.00040881884774535344,
0.009747995194313599
],
[
-0.00040881884774535344,
-0.008241388513962269,
0.00371052724326459
],
[
0.009747995194313599,
0.00371052724326459,
-0.0016719504986051038
]
] | false | null | null | null | null | null | 4.442349 | 1.55201 | null | CO_1020623327318885879672739 | 10206233273188858796727399828578576557637905475767045039612262896692320746281042349003394401797135951425543704268037172045607375516989936289171418324569681 | 10845761364641630091479000393692060969538270493364546816528538301931028371233212612974657665647778058901370963864928028811175771435797494824498103708605454 | [
[
7.255611,
-5.28519,
0.655869
],
[
0,
8.002542,
0.882145
],
[
0,
0,
15.34396
]
] | [
[
1.33658,
5.90925,
2.6182
],
[
1.68654,
2.23342,
5.89967
],
[
1.78886,
6.21682,
5.34293
],
[
0.50762,
2.784,
15.21156
],
[
6.4056,
-3.177,
6.99168
],
[
0.85833,
5.27488,
15.26578
],
[
0.60879,
0.52142,
3.190... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1012"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4084693132343536395822921 | 4084693132343536395822921838560609475047252452565151150635304704475078188727571968168963006753781105874158602536731209820489364238665739911195314402850333 | 2025-04-16T20:38:45 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.801241 | [
[
-0.626517,
-2.67597,
2.140627
],
[
0.967658,
1.801018,
2.306877
],
[
1.66389,
0.043432,
0.762009
],
[
-0.376443,
-0.344302,
0.246849
],
[
-0.387348,
0.026452,
0.256381
],
[
0.307269,
0.017369,
-0.389325
],
[
0.5765... | [
[
-0.005943745450014746,
-0.0037631743727414156,
-0.0002747637147396328
],
[
-0.0037631743727414156,
0.006052247844659101,
0.0045303245009128525
],
[
-0.0002747637147396328,
0.0045303245009128525,
-0.006907265938304722
]
] | false | null | null | null | null | null | 3.912513 | 1.494612 | null | CO_5874277691782070910270756 | 5874277691782070910270756518175295427410869723011560230288294062348570906365057978363505381765005322581223117957967406534179111865783269246819432154489641 | 9405864438298275030619270068148230075209899249321604721692788555898432714515796054189893002300181142708510651608471801025757577569965963416529134296581543 | [
[
7.140162,
-4.170201,
0.253122
],
[
0,
8.042832,
2.554856
],
[
0,
0,
15.331626
]
] | [
[
3.5162,
-0.64188,
10.41704
],
[
4.4285,
1.70638,
6.56569
],
[
5.63856,
-0.82518,
2.42273
],
[
1.10529,
4.42561,
8.06263
],
[
1.27596,
5.97348,
10.02651
],
[
5.71047,
0.00517,
7.2496
],
[
3.48324,
-0.68329,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__622"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4094603274268608297263883 | 4094603274268608297263883852785021934445296881851708799846294302181989148811781954342634658280844332763079130587990694160476632274426949565994847564027812 | 2025-04-16T20:29:58 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.863897 | [
[
-0.356884,
-0.847321,
-0.566019
],
[
-1.308331,
0.846788,
-0.831814
],
[
-0.859092,
-0.887997,
0.515895
],
[
0.532068,
0.119769,
-0.661828
],
[
-0.311404,
-0.673378,
0.838426
],
[
0.880493,
1.052178,
0.030622
],
[
... | [
[
-0.009861022683074218,
0.0009645628203139988,
0.00523755614147581
],
[
0.0009645628203139988,
-0.010318032222780518,
-0.0009738938764571941
],
[
0.00523755614147581,
-0.0009738938764571941,
-0.006851797646702998
]
] | false | null | null | null | null | null | 4.465032 | 1.61937 | null | CO_1244485167822482025584407 | 12444851678224820255844077753091905478453072618812560343377536289705030461080254630518875708674464346656352852746384285992246526455928322307184906691866465 | 8838479391920216902587168254378331361350221017983854530020666807606932285313548881408149347301141535516199327707408699862908223009919836706413533690935892 | [
[
6.942408,
-4.595586,
1.128513
],
[
0,
8.398381,
1.630316
],
[
0,
0,
15.217559
]
] | [
[
3.08262,
-0.22846,
1.0272
],
[
3.5996,
1.91739,
7.79678
],
[
2.54013,
-0.26302,
3.2549
],
[
0.27192,
3.2124,
15.49892
],
[
6.1405,
3.74382,
9.65866
],
[
6.81224,
0.84218,
2.20745
],
[
0.48475,
1.72943,
3.79... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1046"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4107935554277387046348380 | 4107935554277387046348380401050600662187394462632144084895522873677745176706918900976344694591994043604576256928395491643015407788470827315517905648288319 | 2025-04-16T19:56:50 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -774.893297 | [
[
-0.386574,
0.663914,
-0.550332
],
[
-0.019825,
-0.495194,
0.146114
],
[
-0.322046,
0.31961,
-0.054238
],
[
-0.359396,
0.891636,
-0.049072
],
[
-0.248555,
-0.020844,
-0.826848
],
[
-1.071739,
0.240147,
-0.350316
],
[
... | [
[
-0.06717909161990937,
0.0010536978121407376,
0.00006393177797642221
],
[
0.0010536978121407376,
-0.06240501746310341,
-0.002181394956477947
],
[
0.00006393177797642221,
-0.002181394956477947,
-0.06343336850668393
]
] | false | null | null | null | null | null | 1.694474 | 0.909324 | null | CO_7575581656655813086628764 | 7575581656655813086628764652807010133934389624866907068732789676918943054222833048375977592588796807950058026622760384160073773513418018251789094854032631 | 326645750292496432750972819634546976740800126255528035636238904365372196294857808674327927807337415340052581129290835330334496095058183748895999862534782 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
3.67498,
3.53662,
7.32331
],
[
3.62469,
9.1125,
1.80873
],
[
7.34425,
1.74083,
5.38766
],
[
7.2936,
8.93954,
1.74631
],
[
9.13186,
10.82151,
5.50446
],
[
9.15749,
10.7864,
9.07647
],
[
1.94735,
1.87979,
0.0... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__212"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4123542966410549763110866 | 4123542966410549763110866663309571124585911414773072795857306997188240886734450114528798328919753592192253555847854697628840510286736664183657572600119422 | 2025-04-16T20:51:28 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -734.579247 | [
[
-0.524716,
2.74514,
0.010007
],
[
2.501409,
0.947429,
0.591316
],
[
-2.442547,
1.507342,
2.27128
],
[
-0.666191,
3.220069,
1.91209
],
[
3.360793,
0.823765,
-2.365387
],
[
-1.741041,
-1.296834,
-3.067273
],
[
-0.015... | [
[
0.08595768294960755,
-0.0023034601504528457,
-0.013296074679558826
],
[
-0.0023034601504528457,
0.07968876111564342,
-0.0013912386256685044
],
[
-0.013296074679558826,
-0.0013912386256685044,
0.09255670571822142
]
] | false | null | null | null | null | null | 9.505028 | 4.001061 | null | CO_5809407235185148179813434 | 5809407235185148179813434642318077721100205587890674993431336930667035409291383596200707826979140630358570596844022325009277287742490413341548865745278090 | 11440870145096466017644083264839693564769185974562860632752233290360355661908734775945217994951035102357534359848210324972007480634041956130481731217075030 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
0.0121,
8.51842,
8.9039
],
[
6.84125,
1.79945,
5.20571
],
[
1.74052,
10.47889,
1.44893
],
[
1.76858,
6.85355,
1.60643
],
[
1.55323,
7.00489,
5.62459
],
[
8.97113,
3.44233,
9.19643
],
[
5.28946,
9.15126,
3.4... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__80"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4152811982768222198996040 | 4152811982768222198996040833707987633145442600288567158633687809236548930970372576613318036357113038573719828413815357822445382713438815873649885095979558 | 2025-04-16T17:52:39 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -490.802775 | [
[
-1.519828,
0.285371,
1.189161
],
[
1.249189,
-2.430609,
-1.206848
],
[
-0.280018,
0.623986,
-0.105983
],
[
-1.208083,
0.940602,
1.084456
],
[
0.469371,
0.551906,
-1.457871
],
[
0.025922,
0.382968,
-0.355787
],
[
-2... | [
[
-0.005845123364316664,
0.00458733444526867,
-0.006630748359500716
],
[
0.00458733444526867,
-0.0024406547625488856,
0.004896008279089227
],
[
-0.006630748359500716,
0.004896008279089227,
-0.015518239173647043
]
] | false | null | null | null | null | null | 3.7559 | 1.733622 | null | CO_6873590014981785811575076 | 687359001498178581157507685969386650779047159906050444713282963376330610315286612598046500189631898562424624993232062705410285514977131089354929247818099 | 310839667575071969950558384255705199568222938638081032456632962006760572513843761449911819180229764304466747947924550212349857974873637928824661859258922 | [
[
7.469734,
-4.802766,
1.342474
],
[
0,
8.162245,
0.844479
],
[
0,
0,
14.693687
]
] | [
[
0.18681,
4.95335,
2.65272
],
[
1.31592,
2.17639,
4.72954
],
[
3.945,
-1.0191,
5.32255
],
[
1.00324,
2.202,
14.08397
],
[
7.31697,
3.44636,
7.85781
],
[
1.60762,
2.44681,
11.57369
],
[
2.75483,
0.9772,
3.179... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__979"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4174133866712843087087946 | 417413386671284308708794674356222558859014817061508570891872212939344453182674634244048439793759707384244501652993529210579082823540679367012356174561402 | 2025-04-17T18:06:06 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -497.343259 | [
[
0.135021,
-0.945616,
-1.667886
],
[
-1.339791,
-0.305676,
0.956173
],
[
-0.401228,
0.246702,
1.4314
],
[
0.102493,
-1.014993,
-1.280656
],
[
0.004714,
0.568091,
0.202567
],
[
0.149346,
0.415571,
0.747704
],
[
-0.97... | [
[
-0.011490780579988352,
-0.0009665538617251554,
0.0007138850892911494
],
[
-0.0009665538617251554,
-0.02017358110235134,
-0.0019220789768248754
],
[
0.0007138850892911494,
-0.0019220789768248754,
-0.018726911634135864
]
] | false | null | null | null | null | null | 2.793084 | 1.398284 | null | CO_8675009759818345752390592 | 8675009759818345752390592111580272842029996975246244757389542435863768529354611027950264329094042941939962522085012119753121861064516427623410583285387500 | 10650566856840953063281266841324115044034180017845993520589102612842739098116625249502862756746856257083944386136006735301450368288114135532254286422450843 | [
[
7.051635,
-4.531304,
0.399817
],
[
0,
8.036082,
2.724386
],
[
0,
0,
15.699054
]
] | [
[
3.36604,
-0.72208,
12.17294
],
[
4.43316,
2.10725,
7.18283
],
[
6.23757,
-1.66292,
2.54829
],
[
0.14399,
4.30642,
9.11151
],
[
1.34646,
6.01044,
10.60761
],
[
4.79779,
-0.24222,
7.95059
],
[
3.50782,
-1.82456,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__638"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4174531979535598602299348 | 4174531979535598602299348129768410709558720828631107791009865668891784273247664896227415192142022402475038856118487866604027279832854524003620261777723599 | 2025-04-16T16:25:12 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -774.493994 | [
[
-0.09359,
0.711012,
-0.674031
],
[
0.995434,
1.267578,
0.152696
],
[
0.587569,
-0.716678,
-1.306535
],
[
-0.711852,
1.531804,
-1.938497
],
[
-0.492176,
0.093707,
-0.914655
],
[
-0.656462,
0.772717,
-1.699455
],
[
0... | [
[
0.000023455591295069285,
0.0015940252571684512,
0.0003809005774252776
],
[
0.0015940252571684512,
0.001860781115699576,
0.0031556133914096875
],
[
0.0003809005774252776,
0.0031556133914096875,
0.007555615181774097
]
] | false | null | null | null | null | null | 3.815927 | 1.770178 | null | CO_1942385641027996208142842 | 1942385641027996208142842472316327271574321874523733731971632130188315485005940449622436149703499906313372404381622828715731525158989068175553676783016210 | 10577120217540237729668689030681350710368276055253251846506735061680254132524833346908259942943583648060384120557186737630303875732144386557557106868488804 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
0.05679,
6.93227,
7.23807
],
[
10.46609,
1.71817,
1.7262
],
[
10.58303,
1.94988,
5.44001
],
[
5.34069,
6.93649,
9.00941
],
[
8.9171,
3.51011,
5.40685
],
[
5.32943,
1.72634,
0.06154
],
[
5.18297,
1.73641,
7.... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__375"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4188400746355066770276721 | 4188400746355066770276721245407188736944395867584989193702755236730437378601173280357413350070042294895786027618305866187657499668462508464877221637517994 | 2025-04-16T16:51:12 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -491.101522 | [
[
0.484318,
-0.171353,
0.371715
],
[
-0.3367,
0.11753,
-0.609803
],
[
0.710512,
-0.253036,
-0.313209
],
[
1.00325,
0.630385,
-0.26079
],
[
0.162257,
0.930423,
-0.060633
],
[
0.02015,
2.081529,
-0.318671
],
[
1.769593... | [
[
-0.0043663725391941514,
-0.002511277438308255,
-0.005820987448526874
],
[
-0.002511277438308255,
-0.005927904499853255,
-0.0009889920870327059
],
[
-0.005820987448526874,
-0.0009889920870327059,
-0.016572411340481347
]
] | false | null | null | null | null | null | 3.568792 | 1.477721 | null | CO_2507437154735966792290319 | 2507437154735966792290319636814115530801632415533028855033136449555426257187524704196178863035837768286657596417903262269042341165856305064328376702288620 | 1260810966165406940552628574938607110322911004530385485390861102991119702164110113864052983939564716560894539679925790868170995331212554716658144919607363 | [
[
6.414428,
-4.147619,
1.375092
],
[
0,
8.538994,
0.676554
],
[
0,
0,
16.440071
]
] | [
[
1.92678,
6.03285,
16.11335
],
[
1.69311,
-0.23396,
2.94697
],
[
0.33026,
6.20423,
6.26984
],
[
2.0093,
1.61258,
11.36669
],
[
6.30582,
-4.0368,
6.19502
],
[
1.12966,
1.85938,
8.85912
],
[
1.27511,
5.90281,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__793"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4200498437293038313493899 | 4200498437293038313493899668938798137970119150266188814131324670187343010850422611549072389540798542461807329700100202461188001794279791663349044231899553 | 2025-04-16T16:23:37 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -779.765434 | [
[
0.331769,
0.26174,
-0.06396
],
[
-0.043334,
0.08846,
-0.271049
],
[
-0.252697,
-0.18886,
0.254175
],
[
-0.076439,
-0.170056,
-0.027628
],
[
-0.038346,
-0.306195,
-0.078946
],
[
0.131565,
-0.126786,
0.169394
],
[
-0... | [
[
-0.08041713898912486,
-0.0004215702508895329,
-0.0001727587310953227
],
[
-0.0004215702508895329,
-0.07551647454422773,
0.0005457138674033509
],
[
-0.0001727587310953227,
0.0005457138674033509,
-0.08120057945611486
]
] | false | null | null | null | null | null | 0.859395 | 0.423384 | null | CO_3982894043909262401153623 | 3982894043909262401153623749837684527316374832526248467410659627970870890561473247117305794153960450672497617223316239151030478221821911961757961346481564 | 3846163578097067060130729056019855367540675495188803231886195749025037603637422657817522861484846744916508558808763050289490841586419073089416519051282109 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
10.85967,
10.84719,
0.03405
],
[
10.86137,
10.80727,
7.24262
],
[
0.05999,
3.62562,
0.01552
],
[
10.82102,
3.68195,
7.23684
],
[
3.64992,
0.06322,
10.85277
],
[
7.26122,
10.86224,
3.58336
],
[
9.01986,
0.00729,... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__460"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4243657976885767823214537 | 4243657976885767823214537691699529915171309491283468285453179460396064418143969943229890598100337929001225645114633849111241400197995271749055871409799128 | 2025-04-16T18:04:50 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -784.548301 | [
[
0.063966,
-0.836657,
0.170903
],
[
0.221997,
-0.308145,
-0.596669
],
[
-0.129509,
-0.508335,
0.521297
],
[
-0.691421,
0.046225,
-0.990771
],
[
-0.164198,
-0.011371,
0.239105
],
[
-0.595629,
-0.349711,
0.211347
],
[
... | [
[
-0.018245129544708933,
0.00019589600542497192,
0.0008581450897176892
],
[
0.00019589600542497192,
-0.01325391952692261,
-0.0004212581754332388
],
[
0.0008581450897176892,
-0.0004212581754332388,
-0.02058239995009669
]
] | false | null | null | null | null | null | 1.20906 | 0.625631 | null | CO_1043421209507302583429332 | 10434212095073025834293324990320349513711469128937498730157546343070657324815503323838716624409324614335818423069063366806579580228722792103519821986107668 | 1121819617965717047222775975635918515707751428524071350387007446920756024478429904959719643159639367508958973205326224284574264608352013365089279227204838 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
0.02005,
0.07354,
10.62705
],
[
0.01798,
0.04075,
7.11778
],
[
0.00211,
3.55835,
10.57278
],
[
0.0399,
3.52947,
7.14657
],
[
3.56111,
10.60102,
10.57651
],
[
3.59429,
0.00629,
7.0814
],
[
7.04286,
0.04517,
... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__446"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4250555233249359851360586 | 4250555233249359851360586188447518735217001501090944721695454859530524680913314073436508717139191798373913294095925139948070035590423181826161612809362058 | 2025-04-16T18:44:20 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.543025 | [
[
-0.151968,
-0.53348,
0.869945
],
[
-0.037454,
1.542143,
0.608553
],
[
1.94604,
0.271781,
-0.272802
],
[
1.371769,
1.529974,
-0.598241
],
[
-2.171953,
-0.215117,
3.967651
],
[
-1.933309,
-0.061424,
0.644479
],
[
0.0... | [
[
-0.01063914538428896,
0.005527973561103158,
-0.007815761282140912
],
[
0.005527973561103158,
-0.0049780903656037176,
-0.0038089496006706433
],
[
-0.007815761282140912,
-0.0038089496006706433,
-0.009427961813883935
]
] | false | null | null | null | null | null | 4.528345 | 1.64952 | null | CO_2372146433079954799269273 | 2372146433079954799269273616839747358151237345561119419997642889916915036847320145850820792662815440896807320953557394706989195681511650827349770394038298 | 4754679430563437102755931684478807507204521460959986466426352791136874444578582422607531359247192662358947656812598786486392829262053324719798040923853792 | [
[
7.558983,
-4.151253,
-1.303548
],
[
0,
8.595469,
1.583961
],
[
0,
0,
13.88191
]
] | [
[
1.96261,
5.08837,
1.41195
],
[
2.64496,
0.83907,
6.49383
],
[
3.15205,
6.85385,
14.85696
],
[
2.79559,
0.32609,
0.07244
],
[
0.06515,
8.53581,
7.39168
],
[
1.29067,
7.28194,
2.31275
],
[
1.82506,
0.38472,
2... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1198"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4214246992140310037725783 | 4214246992140310037725783331866538147215112462114062288706769421718782191946007895341751573449527243009699147070698481436831858259882012544398494796267091 | 2025-04-16T17:26:05 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -490.378506 | [
[
0.716081,
0.109516,
1.961649
],
[
0.363488,
-0.745598,
-0.196715
],
[
-1.101807,
0.384115,
0.532224
],
[
0.237405,
0.192896,
0.017578
],
[
-0.390043,
1.0306,
0.943362
],
[
0.717572,
0.515411,
0.449726
],
[
-0.74097... | [
[
-0.0035344542708234234,
0.008503875180251289,
0.004390252553109781
],
[
0.008503875180251289,
0.0067580876286869864,
-0.00015463963010288361
],
[
0.004390252553109781,
-0.00015463963010288361,
0.009576890463136636
]
] | false | null | null | null | null | null | 4.253656 | 1.782546 | null | CO_1288513562826070098754685 | 12885135628260700987546854516401648568705536713041520942924626152429516650154297203906109777084279111686295767495742213856231692230153077913716314330171556 | 151008904659096902696572341625789029048355004585780481550417510627558810767546684976473327743979167575322417009604155862557840987371180342585017112556786 | [
[
7.200945,
-4.304724,
0.728775
],
[
0,
8.101646,
1.340994
],
[
0,
0,
15.111421
]
] | [
[
2.30071,
-0.47714,
0.5439
],
[
3.039,
3.33052,
7.36429
],
[
2.54749,
-0.46678,
3.4762
],
[
0.70706,
1.79034,
0.48616
],
[
6.91988,
-3.97781,
8.00691
],
[
6.69467,
0.11896,
16.4493
],
[
1.59889,
2.23943,
3.8... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1029"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4256460693349208375620305 | 4256460693349208375620305601671821209721239141928117283629655965948214467303703804113967752757856674662691637076351905157806739691967188860789340722385396 | 2025-04-16T17:42:29 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -644.991195 | [
[
-1.189318,
-1.097335,
-2.501471
],
[
1.146905,
-0.453467,
3.543176
],
[
-4.89111,
1.320781,
-3.943229
],
[
2.352047,
4.335867,
-7.410327
],
[
0.007321,
3.348639,
-0.24027
],
[
4.991934,
-4.384903,
-2.093373
],
[
3.... | [
[
0.2505493182140934,
0.0005507570067770646,
-0.01307916975441613
],
[
0.0005507570067770646,
0.23930246829376278,
0.009332217063892886
],
[
-0.01307916975441613,
0.009332217063892886,
0.21853030150020278
]
] | false | null | null | null | null | null | 32.99762 | 8.019277 | null | CO_4796668826521049352332471 | 4796668826521049352332471906802321164729389090454978861165601887885420206072551446565734497058221429335327447729220198208204581904850447506598532517818761 | 10320848441098458189585151449999696357330610400669492988295002431474321531303363629943887520874380461476407023379159377016225471026397097908571863301885209 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
10.30584,
0.45803,
7.24129
],
[
10.56802,
7.34681,
6.63783
],
[
3.96963,
3.414,
0.41392
],
[
3.89728,
6.851,
7.37868
],
[
7.04837,
10.39125,
7.04251
],
[
7.07885,
3.67579,
10.45547
],
[
6.95473,
6.78786,
7.... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__303"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4256769754984962495474501 | 4256769754984962495474501907050046600033604379290252934671659336767282424168576383595584548771091072596714998309503807276109667212159403853347703857973307 | 2025-04-16T16:08:40 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -490.19655 | [
[
-2.731513,
1.447195,
0.412838
],
[
-0.494045,
-1.871769,
-0.267864
],
[
0.236678,
-0.107796,
0.77622
],
[
-0.244245,
0.649412,
-3.406837
],
[
0.970247,
-0.703059,
-0.511221
],
[
-0.047464,
-0.00816,
0.47666
],
[
0.... | [
[
0.003200851849554089,
-0.0015286704151113275,
0.00016621138802227115
],
[
-0.0015286704151113275,
-0.01074384669987565,
0.0009592512960478721
],
[
0.00016621138802227115,
0.0009592512960478721,
-0.009111355021964382
]
] | false | null | null | null | null | null | 4.051345 | 1.715126 | null | CO_1033922733774203252683362 | 1033922733774203252683362869838698860920109039679114169507911440852493560723297389738512899163689418554306592559973894638701117993124549784698548656123417 | 9323342795690520237621896132241001835543562233095372307742343283160490576776725057747784614967184343997662895737060819394703815987804798682444586172404317 | [
[
6.908795,
-4.365484,
2.289433
],
[
0,
8.573838,
0.909386
],
[
0,
0,
15.117787
]
] | [
[
2.55755,
3.23162,
16.05521
],
[
0.49079,
1.74126,
3.17986
],
[
2.43681,
4.84003,
5.16276
],
[
3.48687,
1.4403,
14.82644
],
[
1.34565,
-0.47928,
4.82274
],
[
1.92488,
2.49905,
9.11862
],
[
1.49367,
-0.11261,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__900"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4257177334247101109180193 | 4257177334247101109180193823511333258667023161718363179688997533712502726897833213750065659663657984705175587001679357957622420873494090260245620342116475 | 2025-04-16T19:56:48 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.320862 | [
[
1.131089,
1.167447,
-0.039674
],
[
1.127111,
-0.192639,
-0.538777
],
[
0.285057,
0.494311,
1.077122
],
[
-0.185654,
-0.349113,
0.370989
],
[
1.799449,
0.627041,
-0.127824
],
[
-0.752107,
-0.562602,
0.885138
],
[
0.... | [
[
-0.02561703838838091,
-0.00468591284040287,
-0.007092439031051427
],
[
-0.00468591284040287,
-0.021799300742861023,
-0.0027374884535576417
],
[
-0.007092439031051427,
-0.0027374884535576417,
-0.01665238379691129
]
] | false | null | null | null | null | null | 3.188665 | 1.341276 | null | CO_1106298079132094099392237 | 1106298079132094099392237831697824209845029908561713085917117037299004728144808080625251845415197892595212610217624936197687893619963144799913332398434764 | 5339507739090563870219154587943758388007172584041419954452562948249290444964994869059716922495056904846594809832106858354340580611875281294738039569758319 | [
[
7.475656,
-4.430597,
0.767453
],
[
0,
7.992724,
2.460399
],
[
0,
0,
15.21233
]
] | [
[
1.88829,
6.38435,
13.88565
],
[
4.06373,
2.17284,
3.54012
],
[
4.76889,
-2.26392,
2.64457
],
[
6.96411,
0.12361,
8.01001
],
[
6.78344,
1.34264,
10.05165
],
[
4.49885,
0.35711,
7.29336
],
[
4.08168,
-0.56819,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__679"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4270819259604090851057904 | 4270819259604090851057904368676105592068604238850496349366497079066930735131698528689468073929533682251881125037836374285475711245024255338005236803328564 | 2025-04-16T17:47:42 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -690.028923 | [
[
-2.116641,
5.250121,
-2.634494
],
[
1.074512,
0.049179,
0.290441
],
[
-0.213443,
-3.209256,
-2.602492
],
[
-1.343542,
-2.390729,
0.356954
],
[
13.013145,
3.10709,
11.148872
],
[
-2.345947,
-0.220527,
2.679907
],
[
... | [
[
0.10932866434696636,
0.0030231373602128153,
0.013004777207144729
],
[
0.0030231373602128153,
0.11547484690397002,
-0.010836464453794633
],
[
0.013004777207144729,
-0.010836464453794633,
0.12624663684020224
]
] | false | null | null | null | null | null | 22.198296 | 5.764695 | null | CO_3647141101404120611822206 | 3647141101404120611822206132836916450261694776502136546173070774825083018257221027108437779768414233569600381888393426482634219899234648765807452668296520 | 7330118802075139490069152968894819211378403339959210135957196237505840426291043844402052713384518490043527416713748266861545850360314766392384834559101834 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
3.7371,
10.39265,
7.53277
],
[
3.46635,
5.72008,
1.76236
],
[
9.13085,
0.54846,
1.93466
],
[
1.87716,
2.22822,
3.54379
],
[
5.16849,
8.92116,
6.92121
],
[
10.77783,
3.95067,
6.89254
],
[
7.43089,
1.51161,
8... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__184"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4318830368374700914674426 | 4318830368374700914674426550110486905116470947207937881361675072955712834916681461477393023114309449009501884095836000712462161710490726164994642670946230 | 2025-04-16T16:55:31 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -494.885545 | [
[
-0.891796,
-0.085863,
-0.743188
],
[
-0.410461,
0.535538,
-0.439575
],
[
1.182292,
1.696162,
-0.069631
],
[
3.489536,
0.388819,
-0.086656
],
[
-2.024839,
1.194082,
1.687047
],
[
1.905488,
-0.718132,
2.678891
],
[
3... | [
[
0.006573788347217905,
0.005440729746541562,
0.006547155827777761
],
[
0.005440729746541562,
0.002061557981260988,
-0.005210212089995316
],
[
0.006547155827777761,
-0.005210212089995316,
-0.0010887251613551944
]
] | false | null | null | null | null | null | 3.918208 | 1.762871 | null | CO_8293799649018096647505360 | 8293799649018096647505360899747376677806493247422186546383975282375474834426439361105771606741880210112444703193164546285323047469884355358379577553210144 | 11859289208538096290953970055431429878346082569104663708780607626535012691894666733569482860718667238291738528270992333865367741021381808782507124458865820 | [
[
6.878513,
-4.398287,
1.150741
],
[
0,
8.32583,
1.368987
],
[
0,
0,
15.106819
]
] | [
[
2.70272,
-0.50494,
1.0694
],
[
3.48601,
1.83169,
7.8543
],
[
2.11741,
-0.45377,
3.34184
],
[
6.8713,
-1.2763,
16.43372
],
[
6.45349,
3.94618,
9.73907
],
[
6.56397,
0.89506,
2.01385
],
[
1.00921,
2.52621,
3.... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1038"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4341820595376721416023910 | 4341820595376721416023910938789512441542407493790525941253078322672988444713417499327844263818326911859439664616791884904782174860020914546048196405388453 | 2025-04-16T18:18:40 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.54074 | [
[
0.828858,
0.752943,
-0.451646
],
[
1.381872,
-0.477532,
0.157685
],
[
-0.62467,
-2.291256,
0.683053
],
[
1.879099,
-0.785982,
1.660928
],
[
-0.916246,
-0.280705,
0.344116
],
[
0.589667,
0.566678,
1.704594
],
[
-0.2... | [
[
-0.012614714094322653,
-0.007812228587975661,
-0.009381905718044042
],
[
-0.007812228587975661,
-0.01327435422780075,
-0.0072952755946243805
],
[
-0.009381905718044042,
-0.0072952755946243805,
-0.018507728558162222
]
] | false | null | null | null | null | null | 6.283131 | 1.900807 | null | CO_2854871767274239934478547 | 2854871767274239934478547149710848455413669491777874018250697808213923801915598857200866259377826416036780282471057025903397361610638212061120442230256051 | 8953737262635321701836150311445808037975934319659903974285836231039381451350971979739769014135538466475762955719560254184972061136611337959959577727603226 | [
[
7.524494,
-3.445191,
-1.49292
],
[
0,
8.486807,
0.946383
],
[
0,
0,
14.202275
]
] | [
[
2.74608,
5.91321,
2.50559
],
[
1.81725,
1.72293,
6.4561
],
[
3.93463,
0.50836,
12.97127
],
[
3.09289,
1.58145,
0.58659
],
[
0.30726,
8.10933,
7.12964
],
[
1.96154,
-0.86688,
0.29628
],
[
2.25912,
0.60297,
3... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1176"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4352921432720689024531986 | 4352921432720689024531986001764082820159876090043664855992835282447063575440961842624556174657467551839396792470289798861481282410521145176774624726909447 | 2025-04-16T18:25:21 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -486.819796 | [
[
1.725751,
0.786905,
1.145124
],
[
2.774268,
-0.664677,
0.036619
],
[
0.28366,
-0.719813,
-0.449007
],
[
-0.319068,
-0.072643,
1.079557
],
[
2.211988,
0.09353,
-1.280766
],
[
0.157034,
-1.263358,
-0.235348
],
[
-0.6... | [
[
-0.012185916175865348,
0.004758907289630075,
0.0011898812997583844
],
[
0.004758907289630075,
-0.009104951233601225,
0.008897158911782319
],
[
0.0011898812997583844,
0.008897158911782319,
-0.01700897369629125
]
] | false | null | null | null | null | null | 4.043864 | 1.692653 | null | CO_6539037328219934898237444 | 6539037328219934898237444424853190765391968598341527111016272852714593433466367569127775349518961076252837740735589033441441441345932153501576371347980239 | 3676496393380520754434611038463161633295760186644212412122001199547273879519697543358459549406777177908739039721104937752966412011233684838289901371697912 | [
[
7.167314,
-4.086088,
0.403152
],
[
0,
7.970951,
1.876676
],
[
0,
0,
16.187866
]
] | [
[
2.78901,
-1.37529,
11.92426
],
[
3.92576,
1.20501,
3.39675
],
[
3.65848,
5.5972,
4.81258
],
[
0.19585,
5.62369,
8.23624
],
[
5.2607,
2.94606,
7.91064
],
[
3.98832,
1.22386,
7.55851
],
[
4.09314,
4.40256,
2.... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__694"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4352832009398843023069795 | 435283200939884302306979568527765541045511767972377320135678214309901468637595172328546549575850674304404462193476534748808964640331619607133468901102681 | 2025-04-16T18:18:40 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -770.069508 | [
[
1.531587,
0.648229,
0.107397
],
[
0.50278,
1.198113,
0.541559
],
[
-1.26948,
-1.225221,
0.718027
],
[
0.007716,
0.484846,
-0.93238
],
[
-0.414248,
-0.846776,
-0.227291
],
[
0.036475,
-0.816391,
0.835605
],
[
-0.779... | [
[
-0.046168336898503325,
0.0007281531791529186,
0.0015616567908416207
],
[
0.0007281531791529186,
-0.04606944642791283,
-0.0012430527160017838
],
[
0.0015616567908416207,
-0.0012430527160017838,
-0.04934477196435695
]
] | false | null | null | null | null | null | 3.222767 | 1.385383 | null | CO_1323622889497377797320479 | 13236228894973777973204797393930120949165124146919503279467769197796000064494766065688854413564049176350391285076777512211737015921143265507583285672310125 | 4994900649749746247324533678119882189949066421746434126703826211545971981091025343217305955567779696992224951668148428123140836343930176276248437338093446 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
10.66572,
0.00786,
0.01919
],
[
0.00233,
10.74427,
7.23233
],
[
0.18399,
3.69952,
10.83137
],
[
10.79203,
3.59379,
7.36402
],
[
3.74058,
0.1312,
0.00183
],
[
3.50626,
0.12196,
7.24035
],
[
7.29232,
10.77542,
... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__438"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4359521475571366310638986 | 4359521475571366310638986540346071238707483411066577852842998362210725755079869649604949825057804580037890980710286021302396579064140256954998215135056466 | 2025-04-16T21:14:40 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -488.281644 | [
[
-2.104736,
0.222908,
0.914134
],
[
0.333682,
1.552396,
0.571695
],
[
-0.083352,
-0.880223,
0.005277
],
[
0.338126,
-0.972406,
-3.431229
],
[
-1.065189,
-0.489972,
-2.803017
],
[
0.173015,
1.502321,
2.149638
],
[
1.... | [
[
-0.008166808721417089,
-0.0041403050786546595,
0.005919840470062612
],
[
-0.0041403050786546595,
-0.002685346886320013,
-0.0027378317365595655
],
[
0.005919840470062612,
-0.0027378317365595655,
0.008372603760315712
]
] | false | null | null | null | null | null | 5.232572 | 1.818963 | null | CO_7563298290896873656281372 | 7563298290896873656281372771502396118922996997871399739725231544945433894123382362091580890548121988588922525398899063857700168912688995654629184854839765 | 8832454307527179029725390530773346304079548621318417468680018389574828249573463218223502837374002978104641249663325711844818842136771328423825220371982060 | [
[
6.912621,
-4.553033,
2.839845
],
[
0,
8.452301,
0.704346
],
[
0,
0,
15.312832
]
] | [
[
1.87572,
5.74012,
15.84292
],
[
1.30043,
0.35367,
2.96814
],
[
1.91854,
6.80683,
5.27502
],
[
2.13732,
3.08931,
13.06678
],
[
0.92544,
0.76652,
5.82646
],
[
1.49545,
3.53686,
8.12466
],
[
2.26999,
-1.40057,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__843"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4363278092803041872902877 | 4363278092803041872902877953053511370505145809893438390615826868190641559166602637205568763752690375869106442236906049143064695760109723886727358178532382 | 2025-04-16T18:34:55 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.098937 | [
[
0.781969,
0.020049,
0.203708
],
[
0.589907,
1.982619,
0.497056
],
[
0.149411,
0.671709,
-0.309775
],
[
-0.148901,
0.910373,
0.149074
],
[
-0.492682,
-0.464211,
0.080384
],
[
2.381293,
0.899043,
1.882622
],
[
0.2525... | [
[
-0.004412366219942785,
-0.002109230627964485,
0.0009551818320977962
],
[
-0.002109230627964485,
0.0012301952072024643,
0.006785412955640103
],
[
0.0009551818320977962,
0.006785412955640103,
0.0025250961395129603
]
] | false | null | null | null | null | null | 4.5566 | 1.773483 | null | CO_3074029010224794274936284 | 3074029010224794274936284299438966951012794002985635677309140687009755563117035071353990335069602122389875331662232130176153616136748749313994767291146229 | 11214434676899405804757056614681769034950205060771373305145671001796181092482364649289041926528070252615757298729723752662870116606688045993899127781009321 | [
[
6.801262,
-4.142397,
0.491655
],
[
0,
8.206298,
2.798982
],
[
0,
0,
15.721648
]
] | [
[
3.08588,
-0.9336,
11.61979
],
[
3.83759,
2.36281,
7.06306
],
[
5.63955,
-0.56182,
3.05758
],
[
1.32144,
4.49019,
7.64001
],
[
1.08855,
6.55591,
10.4386
],
[
4.94303,
0.16077,
7.6862
],
[
3.3901,
-0.67988,
1... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__629"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4361414589712416017802281 | 4361414589712416017802281393619541060705288176423502272711326028872697773581217273385345925898708687319046249215878806426108833819358473926978837043381845 | 2025-04-16T17:10:53 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -495.237312 | [
[
0.131887,
-0.207695,
0.383988
],
[
-1.209899,
-1.704961,
-1.438653
],
[
-0.126427,
-0.83759,
-0.252737
],
[
-0.22211,
0.450875,
0.742104
],
[
-0.370896,
0.610101,
-0.960359
],
[
-0.295851,
0.110984,
-1.374103
],
[
... | [
[
-0.007897749746018513,
0.002990082327882137,
-0.004665053716904169
],
[
0.002990082327882137,
-0.011730641775696046,
-0.0011619068558561755
],
[
-0.004665053716904169,
-0.0011619068558561755,
-0.016231281659206197
]
] | false | null | null | null | null | null | 3.363554 | 1.453505 | null | CO_8706429397177029399395551 | 8706429397177029399395551707440498689944230258810868042120419038539609164571008569463349591971777444977201468592782216980704700031234751706150957900751422 | 9653347425512324448785854268058052645292077359169281890638728441470655702352090176105050688102089162833372551193469135252658598297936575250292815097298917 | [
[
7.153774,
-4.527848,
0.339484
],
[
0,
7.989374,
2.854914
],
[
0,
0,
15.589234
]
] | [
[
3.35894,
-0.85293,
11.89515
],
[
4.42354,
2.1567,
7.45536
],
[
6.16377,
-1.55234,
2.78744
],
[
0.02738,
4.15023,
8.81089
],
[
1.48478,
5.84265,
10.45853
],
[
5.05506,
-0.36612,
8.1074
],
[
3.29906,
-1.29724,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__639"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4396742710625066376353814 | 4396742710625066376353814270633913930840219706481599324995209475237632259279822796820359624738375812254687715205042898314457180952480995505485137066153550 | 2025-04-16T15:43:39 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -495.346943 | [
[
-0.857074,
-1.66728,
-0.18546
],
[
-0.25268,
-0.002217,
0.596323
],
[
0.272875,
-0.214166,
-0.166507
],
[
0.106101,
0.742952,
-0.491743
],
[
-0.518108,
2.204192,
0.304264
],
[
-0.035605,
0.236135,
1.04519
],
[
-0.0... | [
[
-0.02264489415772656,
-0.0025886222193962,
-0.00302779976752985
],
[
-0.0025886222193962,
-0.013834754366177307,
-0.000017426293479466056
],
[
-0.00302779976752985,
-0.000017426293479466056,
-0.027161818138546144
]
] | false | null | null | null | null | null | 3.824534 | 1.592102 | null | CO_2565498621790426482221744 | 2565498621790426482221744880275913483281194321002114896947292827093798627607645356484681895087116891763820501739313652754638805897014209397674101926839308 | 2060284112969793233391623098116213311719625030600101698077271411717314412377072180210629425804641470284724202673390269499306886890413342481089649271003585 | [
[
7.330661,
-4.36788,
-0.053416
],
[
0,
7.922743,
3.162311
],
[
0,
0,
15.490185
]
] | [
[
3.73882,
-0.74546,
11.40165
],
[
4.16662,
2.26584,
5.96822
],
[
5.26079,
-1.91087,
1.91243
],
[
6.5983,
0.05329,
9.07343
],
[
0.68486,
5.84168,
10.21033
],
[
4.45072,
-0.07878,
7.13075
],
[
3.11264,
-1.22793,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__659"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4388566476716735443037644 | 438856647671673544303764497232393264277301997893508660462302421935089485788209656430120331131529436150387502547706158179770220662533255953093149549803229 | 2025-04-16T21:37:17 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.614147 | [
[
1.248174,
0.431378,
0.247526
],
[
-0.489163,
-0.319554,
3.115652
],
[
-0.871977,
0.093969,
0.57551
],
[
-0.670702,
1.601896,
-0.676298
],
[
0.201256,
-1.207301,
-0.004831
],
[
-0.323073,
0.053891,
0.409641
],
[
1.1... | [
[
-0.004367109037271005,
-0.0013163654821944084,
-0.008702854491184447
],
[
-0.0013163654821944084,
0.007828181885301419,
0.007076479492216544
],
[
-0.008702854491184447,
0.007076479492216544,
-0.014609937316593753
]
] | false | null | null | null | null | null | 3.701639 | 1.860677 | null | CO_1215112381768462567392865 | 12151123817684625673928658540510104099949603544341184798040494503104197099515931805609345654978972658849493193290761170284989480297645059005708397791549277 | 10700133149586090813948154788891544087222255924797506495361529169098573850718435037005057825716229388810882604183090277905349586632148333782917113576183177 | [
[
7.363795,
-4.140042,
-1.437173
],
[
0,
8.380695,
1.146134
],
[
0,
0,
14.550212
]
] | [
[
2.4155,
5.61865,
1.21196
],
[
2.96275,
1.22375,
6.98524
],
[
3.40852,
-0.45515,
12.88757
],
[
3.03187,
1.49016,
0.08386
],
[
0.48207,
1.58995,
5.85767
],
[
1.33677,
-0.47745,
0.07836
],
[
1.72556,
0.65485,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1161"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4388374748536923357702266 | 4388374748536923357702266789427288259120198321089868532526446617857256672817604743896391159750571971955402315397189252521981660386403457836248906177929700 | 2025-04-16T17:14:02 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -493.146209 | [
[
-0.25154,
-0.194534,
1.584486
],
[
-2.062145,
-0.248115,
-1.399232
],
[
1.123025,
2.160891,
-2.4612
],
[
0.856834,
-0.132863,
-0.168218
],
[
0.041938,
-0.532234,
0.019622
],
[
-1.243421,
0.886245,
-1.215919
],
[
4.... | [
[
-0.0027563190865904316,
0.006151837364271694,
-0.002513056268409132
],
[
0.006151837364271694,
0.0015569194854150752,
0.009785051033993967
],
[
-0.002513056268409132,
0.009785051033993967,
-0.01026926731197999
]
] | false | null | null | null | null | null | 6.550239 | 1.743724 | null | CO_5351498241439409511610987 | 535149824143940951161098710122829726755151494256915798699811526344730501064487210541334394868443341495731844564494519316968690270311842235883165538262147 | 12340665898400573338133312631158896004414026550421267323800654525757422906843901610724881351951649258930358030879844283877985213124318875819722051103274744 | [
[
7.355731,
-4.164258,
-0.390643
],
[
0,
8.194817,
2.006306
],
[
0,
0,
14.599473
]
] | [
[
4.24261,
-0.25325,
13.84392
],
[
4.67331,
2.57501,
6.27085
],
[
2.10631,
-0.45867,
2.11554
],
[
1.71087,
3.94485,
13.86733
],
[
6.95314,
-3.61571,
5.119
],
[
1.1795,
5.26095,
15.64871
],
[
1.85463,
3.12012,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1083"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4406165492732510110735651 | 4406165492732510110735651627219831761489490487399286981577162547921427814141159935423631705289782194731256159563134711046101836304479808447461529331042633 | 2025-04-16T18:59:11 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -781.327635 | [
[
0.063805,
0.31133,
0.215085
],
[
0.423644,
-0.224438,
-0.014558
],
[
-0.170382,
-0.331595,
-0.174704
],
[
-0.090094,
0.095807,
0.255873
],
[
0.020568,
-0.201822,
0.057907
],
[
-0.308379,
-0.09438,
-0.233461
],
[
0.... | [
[
-0.07405928189162601,
0.0002522568328316978,
-0.0006863413095186266
],
[
0.0002522568328316978,
-0.06917530100062237,
-0.0003402184209427705
],
[
-0.0006863413095186266,
-0.0003402184209427705,
-0.07347891516555577
]
] | false | null | null | null | null | null | 0.777029 | 0.274572 | null | CO_5041777188147581865687623 | 5041777188147581865687623142546255741344359215508763538545273103670591369407096648752251857530477914413267497086219311757674296174114468769931080277998935 | 6489021351114537953216016830067221758793680165614663185266777628654262711570256480403189206673502272372301568870117277841674903447744251276465275308202241 | [
[
10.863606,
0,
0
],
[
0,
10.863606,
0
],
[
0,
0,
10.863606
]
] | [
[
0.00635,
10.85445,
0.0002
],
[
10.85765,
0.02752,
7.24564
],
[
0.0225,
3.61569,
10.85856
],
[
0.01103,
3.60824,
7.26098
],
[
3.60111,
10.8607,
0.02166
],
[
3.63929,
10.85796,
7.25623
],
[
7.23507,
10.83479,
... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__426"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4415722850480110721499426 | 4415722850480110721499426877105271680737091456130260763456468059973900902157631903664707944981369049001092498823244040646931974369286917926517583218457773 | 2025-04-16T18:41:25 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -491.57682 | [
[
-0.536371,
0.252242,
-0.752754
],
[
0.169845,
-1.392144,
-0.836646
],
[
-1.512781,
-0.470361,
-0.599413
],
[
0.801029,
-0.444269,
-0.084177
],
[
1.225329,
0.078865,
-1.58221
],
[
2.842915,
2.390129,
0.67496
],
[
-0... | [
[
0.000033972534172182574,
-0.0030613041885175912,
0.0008159774540632219
],
[
-0.0030613041885175912,
-0.00973472574591197,
-0.00002019128202223234
],
[
0.0008159774540632219,
-0.00002019128202223234,
-0.005496516355108707
]
] | false | null | null | null | null | null | 5.439606 | 1.819909 | null | CO_9175293913470839465211547 | 9175293913470839465211547572300238439902825763001158027860257038455174032257545590436109608476737558141733195093773991463813928948811986631776832620913845 | 3096486384803480656083913098772214398309942203567561300784408226964634773856585360556050782010731914249280361953288087987647963769289820185791907336187815 | [
[
7.045795,
-4.788883,
2.857021
],
[
0,
8.470715,
0.376585
],
[
0,
0,
14.877182
]
] | [
[
1.9378,
4.60163,
2.84279
],
[
1.31674,
2.3853,
3.14835
],
[
2.36126,
6.39812,
5.05435
],
[
1.53589,
1.25898,
13.36947
],
[
0.86811,
-0.12233,
5.01976
],
[
1.5596,
3.13452,
11.39167
],
[
2.45027,
0.15835,
3.... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__930"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4426768372266974013890129 | 4426768372266974013890129128848610237405007652804209289260331170777683814977190145838954712988429671288479561988593860179841234450593920069711185008819192 | 2025-04-16T20:26:39 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -487.826089 | [
[
-0.137944,
-1.13752,
-2.181876
],
[
-0.432105,
-0.827949,
-1.929634
],
[
-1.351472,
-1.660384,
0.005575
],
[
-0.995336,
1.038406,
-0.629508
],
[
0.05788,
0.330185,
-0.639121
],
[
0.750931,
-0.153056,
0.184775
],
[
... | [
[
0.00274998395482766,
0.0008938090728629861,
0.008324581589101166
],
[
0.0008938090728629861,
-0.00797862722127171,
-0.0023273401643684752
],
[
0.008324581589101166,
-0.0023273401643684752,
-0.010417253493354683
]
] | false | null | null | null | null | null | 3.514333 | 1.625289 | null | CO_5277213167870958483769990 | 5277213167870958483769990342200240613996436894479027303349760064365227361481113783368171285368275287001354139108186277477788120513175769782662587156544121 | 3242413226838391848183132739036043299229524174512761770991423935334590071530743176337106981574392926263668057689894550717874170781975969870112421512533403 | [
[
7.626253,
-4.831223,
-0.642074
],
[
0,
7.835798,
2.689881
],
[
0,
0,
15.245141
]
] | [
[
0.83045,
0.07427,
12.20311
],
[
3.62601,
1.28368,
6.97815
],
[
6.80133,
-2.51607,
2.75072
],
[
6.921,
-2.01157,
7.00445
],
[
7.51619,
1.1129,
10.13652
],
[
4.27733,
5.08256,
11.03726
],
[
2.22174,
-1.12831,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__575"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4427827334873992878354072 | 4427827334873992878354072397615487501855293886681416947540889658975137031454448783519669730866710643562565131301051752652572661792619372219520650792451502 | 2025-04-16T21:17:22 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -787.767661 | [
[
-0.24138,
-0.062661,
0.752359
],
[
-0.326612,
0.171902,
0.246573
],
[
-0.186026,
0.319893,
-0.370277
],
[
0.372931,
0.022328,
-0.083254
],
[
-0.074468,
-0.362136,
0.137975
],
[
0.2444,
0.096999,
0.265901
],
[
-0.32... | [
[
-0.032325094079914816,
0.0024351559930089824,
0.00008821748998523397
],
[
0.0024351559930089824,
-0.031741625323808996,
0.000058626495219421444
],
[
0.00008821748998523397,
0.000058626495219421444,
-0.027485253141449412
]
] | false | null | null | null | null | null | 0.985983 | 0.491537 | null | CO_1002124535589626890600481 | 10021245355896268906004816720429750055412581943282861345594178499788349578793667906898513887006903958306058557105544231224936396848294794771118853990214601 | 11616093275017820188147330526044662489388915572707242126369560263864590769492146657306561230692509003813093896922173981430099963570176294205500227971599792 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
3.54936,
0.03713,
7.03734
],
[
3.52929,
5.29461,
1.71895
],
[
8.83563,
10.57667,
1.77499
],
[
1.70661,
1.77233,
3.54634
],
[
5.29147,
8.90099,
7.11282
],
[
10.61584,
3.54476,
7.02718
],
[
7.08838,
1.7538,
8... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__179"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4423604534376591561030163 | 4423604534376591561030163620615275679003168512506963566365596524495879611990728400343835649079073706991572110505070119712114543952759394146318031374001028 | 2025-04-16T15:45:50 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -489.757031 | [
[
0.139119,
-3.356273,
0.291709
],
[
1.064209,
-1.046998,
-0.273044
],
[
1.143424,
-0.480351,
-0.407745
],
[
-0.422678,
-1.048367,
-0.360251
],
[
2.655617,
-0.078192,
0.761375
],
[
-0.314455,
-0.30036,
-0.058458
],
[
... | [
[
-0.0011299752951681567,
0.002262990205280619,
0.0032553651902595534
],
[
0.002262990205280619,
-0.0015433254785389016,
0.004165776677397389
],
[
0.0032553651902595534,
0.004165776677397389,
-0.001974126921425616
]
] | false | null | null | null | null | null | 5.227879 | 1.649933 | null | CO_1165337689115158987439629 | 11653376891151589874396292686414583477291286046733472934594735647054638141789830258100949262979035799404537353348717559242577623391296216537800561902029363 | 10218563988599120637226235109352997710500313630118470887512168625186163753229116375253738853562952954894575564607361487969695246214596301528822871911187701 | [
[
6.0706,
-3.983749,
1.490529
],
[
0,
8.427336,
1.891926
],
[
0,
0,
17.490619
]
] | [
[
2.02889,
6.39456,
15.90723
],
[
3.20039,
0.80792,
4.38195
],
[
0.26919,
5.54305,
7.82351
],
[
4.91198,
1.77963,
11.01818
],
[
6.00049,
-2.86371,
6.60364
],
[
3.31184,
1.91452,
9.17723
],
[
3.41643,
5.08238,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__742"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4804048209633254003169649 | 4804048209633254003169649820392271800862096461440640731514128403739895482921971301241650529955984262468326893693713235655161965653166683586058914237325658 | 2025-04-16T21:29:37 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -609.293592 | [
[
-0.444162,
-0.172178,
-3.401267
],
[
-8.292483,
-4.74776,
1.324031
],
[
7.397525,
12.037815,
-6.535205
],
[
-1.507028,
1.863251,
-0.463789
],
[
-3.269071,
1.240564,
-2.591593
],
[
2.513619,
-2.405809,
-0.451174
],
[
... | [
[
0.27754032497239145,
-0.015412994846766398,
0.011279305767785174
],
[
-0.015412994846766398,
0.286578254880999,
-0.024754611623402863
],
[
0.011279305767785174,
-0.024754611623402863,
0.279603942651664
]
] | false | null | null | null | null | null | 44.832272 | 9.562498 | null | CO_9256345056733774460332856 | 9256345056733774460332856061078860211564514487619928291267666938209489494652075953012364893558439858263266249244004289799094811361018685059354216134291012 | 10545086221147326976356149659529416254298540168759245673607054412512176342059300493058324597439626172114985152722883457847345332207038443713687210467573844 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
3.50513,
3.40538,
7.63839
],
[
4.14296,
8.88339,
1.9298
],
[
6.74849,
8.3934,
1.92179
],
[
9.25338,
0.11744,
5.62448
],
[
9.08476,
0.03587,
8.67503
],
[
1.46089,
9.39078,
3.2955
],
[
4.94787,
1.88091,
0.428... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__266"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4806602676070427139282267 | 4806602676070427139282267746924239747986632018614533132971563040328383739482518663622024049970971282444594954808450379835704777474858277455608075232157324 | 2025-04-16T18:27:12 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -494.198609 | [
[
0.35132,
-0.553027,
0.705931
],
[
0.831849,
0.388509,
-0.21581
],
[
-0.820274,
-0.184557,
1.115839
],
[
-0.922738,
-1.041135,
-0.144943
],
[
1.779671,
1.584017,
0.320314
],
[
-0.435167,
-0.474253,
0.136349
],
[
0.3... | [
[
-0.01009356258857725,
0.001900970192961138,
0.0031951908007769128
],
[
0.001900970192961138,
0.00002701325149682274,
-0.0010997351834532525
],
[
0.0031951908007769128,
-0.0010997351834532525,
-0.008532217873191925
]
] | false | null | null | null | null | null | 3.754096 | 1.528984 | null | CO_1144524605023048079697529 | 11445246050230480796975293334541695492938941716335178838910212824074852968808589878405256226873383358681192438445338672184805366546562015569492092411910404 | 6059503779410930097707395397613126174697343350148655149661192937257265337590981009478028589756873463366650206210021926763349630874553472476415403945009666 | [
[
6.851296,
-4.469009,
2.626744
],
[
0,
8.440851,
0.627015
],
[
0,
0,
15.253648
]
] | [
[
2.30631,
4.34859,
16.47647
],
[
6.60645,
-3.36078,
5.90354
],
[
2.07788,
5.22609,
5.76946
],
[
3.59296,
1.57919,
14.68787
],
[
1.21462,
-0.56057,
4.99617
],
[
1.56031,
3.31539,
10.66977
],
[
1.81691,
-0.05935,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__907"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4822563798091705909470738 | 4822563798091705909470738147902727028506354290030122981012907668406216061941110591854706016221297647523735046533214735396334780658270349083254865381710504 | 2025-04-16T16:56:16 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -488.122462 | [
[
0.913234,
-0.385896,
-0.258676
],
[
0.559631,
0.607235,
0.522574
],
[
0.413422,
-0.058566,
-0.293455
],
[
0.465304,
-0.366225,
-0.681446
],
[
-2.242517,
-1.68179,
-0.63782
],
[
0.026095,
0.382068,
0.146668
],
[
-0.... | [
[
-0.0029752275361625354,
0.0004268256015735266,
0.0009436287987057863
],
[
0.0004268256015735266,
-0.007748758681674555,
0.00797407716111894
],
[
0.0009436287987057863,
0.00797407716111894,
-0.012093516874765772
]
] | false | null | null | null | null | null | 3.458324 | 1.586109 | null | CO_1209224649884168258962470 | 12092246498841682589624701551470425961332809381250933756254911528126913813075729360327730981398829671015672472390974416081867468478512681671556487686578669 | 9161034764829821413433573771650043842868521726073958155051017319501937837634999303561009671760536062192443728322668516728751791549106845274224954223382365 | [
[
7.588739,
-4.132566,
-0.787418
],
[
0,
7.755826,
2.751766
],
[
0,
0,
15.470628
]
] | [
[
7.26038,
3.02548,
14.57127
],
[
2.69999,
0.86451,
8.15416
],
[
6.24863,
-2.06202,
2.72719
],
[
6.79561,
-1.00043,
7.1515
],
[
0.22459,
6.50216,
11.13077
],
[
4.89058,
-2.42045,
8.49981
],
[
1.79274,
6.38547,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__569"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4811873621883211639625582 | 4811873621883211639625582858284223963823472087353299061379648883885401733741816156973041988609355073598293729174583565468250739124463118897595209243352593 | 2025-04-16T15:43:52 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -490.936538 | [
[
-0.144934,
1.451199,
0.997549
],
[
-0.440709,
0.163859,
-4.154872
],
[
-1.194408,
-0.239092,
0.255246
],
[
1.783901,
-0.007148,
-0.462862
],
[
-0.454195,
0.374524,
-0.412943
],
[
0.708232,
1.869826,
-0.323963
],
[
... | [
[
-0.011531587566653375,
-0.0038551118021656755,
-0.001042238401385616
],
[
-0.0038551118021656755,
-0.013934150399006997,
0.0034002493415986814
],
[
-0.001042238401385616,
0.0034002493415986814,
-0.010341781165004503
]
] | false | null | null | null | null | null | 4.181392 | 1.553119 | null | CO_1155998969528506740610420 | 11559989695285067406104200533982197735284471637133385415260179917929211617442372000055878351939891565666269682219174620179975956610752342435305746941805013 | 8008035831566405399379070853116568271483183732920406733800448562253063812521346970208260182066867122473775907423039559092054163375165767805319846235032615 | [
[
6.221633,
-3.907739,
1.480318
],
[
0,
8.849523,
1.423357
],
[
0,
0,
16.468721
]
] | [
[
0.82574,
7.30137,
14.50076
],
[
2.42648,
1.62375,
3.55473
],
[
2.56119,
6.56734,
5.51804
],
[
5.19268,
2.58055,
10.15022
],
[
6.14165,
-3.24564,
6.43197
],
[
3.7893,
2.40413,
7.56871
],
[
2.73889,
6.5534,
1... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__716"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4834988499674832226629723 | 483498849967483222662972301074303543882552944185197998336135924330494665364112048851513903363797246013398261878851084651242973702200610757843238646977694 | 2025-04-16T17:49:49 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.230311 | [
[
-0.387251,
0.343466,
0.595165
],
[
1.342999,
-0.486082,
-0.109485
],
[
-0.617573,
-3.863311,
-0.55379
],
[
0.388498,
-0.310832,
-0.478661
],
[
-0.545935,
-1.355695,
-1.132803
],
[
-1.129982,
-0.310363,
1.63438
],
[
... | [
[
-0.015234244266910228,
-0.010456325340482712,
0.005559187348241701
],
[
-0.010456325340482712,
-0.018046256339430914,
0.0007649718414865039
],
[
0.005559187348241701,
0.0007649718414865039,
-0.007742710659331574
]
] | false | null | null | null | null | null | 3.951361 | 1.519951 | null | CO_4703478177987432702831944 | 4703478177987432702831944885544148714861318932891996951774952981100548990275553815034575466003963913065664907599800579547284510123164179707905518314336942 | 10294742107965541380801222428999379302232016814122296843877733706739416391565172034094163903240124847022371757177369412579375099799683133986675098042806192 | [
[
7.101254,
-4.117876,
0.504445
],
[
0,
8.040498,
2.710037
],
[
0,
0,
15.750182
]
] | [
[
3.52003,
-0.63243,
11.83264
],
[
4.37533,
2.32297,
7.18473
],
[
6.13741,
-1.19339,
2.55248
],
[
0.29417,
4.00677,
8.5168
],
[
0.79434,
6.87847,
10.75216
],
[
4.99064,
0.13987,
7.85873
],
[
3.38786,
-1.50472,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__634"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4839550089940004132337613 | 4839550089940004132337613157422392181849491438395637701492953505960917592240227864946795493576440482268062017720621527187388073125546152498811428480631387 | 2025-04-16T17:54:59 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -493.281112 | [
[
0.89982,
0.983657,
-0.268694
],
[
1.283256,
-0.966883,
0.622523
],
[
0.61071,
-0.225156,
0.871631
],
[
0.129852,
-0.722773,
0.483734
],
[
-0.920842,
-1.197867,
0.011342
],
[
2.756624,
-1.022354,
1.911556
],
[
0.871... | [
[
-0.0013155852935536733,
-0.0014200307072662036,
0.00007808127916479955
],
[
-0.0014200307072662036,
-0.00739709957450404,
-0.00023036786032722516
],
[
0.00007808127916479955,
-0.00023036786032722516,
-0.00681037275063451
]
] | false | null | null | null | null | null | 3.978321 | 1.524864 | null | CO_1007642390478402051433332 | 10076423904784020514333323311435758491463535045084306089225562612737245961795015674979403770719383510297709067702946572404808687255232320111460155243156606 | 7703911502080200450642995777805764358430113712817618912506889280623162922744340953055761078596340771743853169609039243496522494903196136371162953808086668 | [
[
7.125375,
-4.256305,
-1.592883
],
[
0,
7.757769,
3.67553
],
[
0,
0,
16.046724
]
] | [
[
0.07933,
5.54623,
16.94018
],
[
1.59332,
0.16638,
9.16087
],
[
6.71498,
-1.95833,
1.80134
],
[
6.10074,
-1.37884,
5.97507
],
[
5.81234,
1.97662,
10.31763
],
[
3.25616,
5.33314,
8.66367
],
[
1.79705,
5.80022,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__544"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4858626448121259275486452 | 4858626448121259275486452880380588309933145001888834612038979364306453846998569639548890991535830811454984415570098154739599846311910356322966053778190896 | 2025-04-16T16:07:30 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -493.076297 | [
[
-0.313122,
-1.555562,
-0.269222
],
[
-0.939251,
-0.079016,
0.37442
],
[
0.543021,
0.725849,
-0.902138
],
[
-0.241833,
0.63221,
-1.201712
],
[
0.643117,
-0.968717,
0.489948
],
[
0.896258,
0.258775,
1.403194
],
[
1.2... | [
[
0.005778819812872407,
-0.0010873707538748777,
-0.0008104287524503118
],
[
-0.0010873707538748777,
0.01894637557802017,
0.0027248681221051056
],
[
-0.0008104287524503118,
0.0027248681221051056,
0.0016222368784174436
]
] | false | null | null | null | null | null | 5.371083 | 1.841067 | null | CO_6118171036939738963006992 | 6118171036939738963006992090539674199679605243591683581184339033162430548851987972023388642610815350087748330774174636382184575644067401169634160170565278 | 361455330703353276653195914157147769501195932932537020780245353599309021329147288369396380358794230035611675246424591822219960967214494194364890200772335 | [
[
6.988237,
-4.5255,
2.660226
],
[
0,
8.219237,
0.35901
],
[
0,
0,
15.119977
]
] | [
[
2.11189,
4.13166,
14.96551
],
[
0.79181,
1.16347,
2.59572
],
[
2.26775,
4.19015,
5.44719
],
[
2.81945,
2.28529,
13.49871
],
[
1.50379,
6.96011,
5.10582
],
[
1.74032,
1.9734,
8.27871
],
[
1.94358,
-0.62094,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__881"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4860099210069806710079606 | 486009921006980671007960679068636487043105617386988949244053069176856786680058115139295028217965623685122555645516644822871308223517411205832906744139843 | 2025-04-16T18:24:08 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.487151 | [
[
-0.365547,
0.779761,
0.953466
],
[
-1.377489,
-0.976216,
1.029898
],
[
-0.083255,
-1.273529,
-1.327505
],
[
0.269738,
0.359177,
-0.329071
],
[
-1.052772,
-0.088563,
-1.189374
],
[
-0.976226,
0.18288,
1.546211
],
[
... | [
[
-0.01499855864080775,
-0.004954060555469067,
-0.009589067647441232
],
[
-0.004954060555469067,
-0.0007428269671078701,
0.00027500713359554225
],
[
-0.009589067647441232,
0.00027500713359554225,
-0.006991039473792327
]
] | false | null | null | null | null | null | 4.026787 | 1.648493 | null | CO_8660449145475776333922754 | 8660449145475776333922754230475933920089258182229204863600627428991925033378801731104434787099897723195542338882515810678200607422476883626985609100994032 | 8497773196275850675071140928650974151694962129518285337441236624951730916371606803709058708446818318059947310637743173929371462902114504682809938090486632 | [
[
7.347741,
-4.404003,
0.828706
],
[
0,
8.100205,
2.599023
],
[
0,
0,
15.042916
]
] | [
[
2.06035,
6.31217,
13.5502
],
[
4.22745,
2.26344,
3.60187
],
[
4.84054,
-2.4063,
3.33962
],
[
6.94728,
0.10587,
8.30558
],
[
7.28087,
1.72342,
10.63757
],
[
4.39158,
0.32915,
7.26525
],
[
4.35237,
-0.83762,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__678"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4865523618502652735278725 | 4865523618502652735278725272609422634717390908252806387833266367763634483027708441831931521501943823411080499833986545407160898870852421047858520867114267 | 2025-04-16T20:53:37 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -492.216305 | [
[
-0.253804,
1.25975,
-0.529174
],
[
-2.467709,
-2.721139,
0.828097
],
[
0.146735,
-0.634952,
0.398041
],
[
-1.244666,
-0.397743,
-0.579509
],
[
0.415219,
-0.716258,
0.49857
],
[
0.493262,
-0.826098,
1.056701
],
[
-0... | [
[
-0.004086078847368986,
-0.003387541629018383,
0.006066347413774471
],
[
-0.003387541629018383,
0.005030387970569494,
-0.002421736748388334
],
[
0.006066347413774471,
-0.002421736748388334,
-0.015522907822473201
]
] | false | null | null | null | null | null | 4.191201 | 1.808523 | null | CO_7358826501194965985206983 | 7358826501194965985206983547606065956017620229317244222558513750614836198153716720197016587024786263358414392626807263422381243771600438123465323846774356 | 12444980827359072148005275544169553845649164761554226071406256100516872598885969348824631142794624703657057635513327894780661619851423576336750039327894900 | [
[
7.161522,
-4.161173,
1.200045
],
[
0,
8.069647,
1.89084
],
[
0,
0,
15.351821
]
] | [
[
3.37617,
-0.68783,
1.40757
],
[
4.46158,
2.87978,
7.86185
],
[
3.53223,
-0.69664,
3.83498
],
[
1.05651,
2.65689,
15.95132
],
[
6.191,
3.60152,
10.12911
],
[
0.2894,
4.70524,
1.81567
],
[
0.75625,
2.25867,
4... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1056"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4882188167125160046288141 | 4882188167125160046288141989702941235883031376750037505947116448240042665978029917009985565197083293651178911839931858486209369705065467032277006155496301 | 2025-04-16T16:52:26 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -493.366908 | [
[
0.486613,
-0.132379,
-1.124961
],
[
-0.593882,
1.231161,
0.149978
],
[
-1.048685,
0.482462,
-0.656799
],
[
-0.377885,
-0.45124,
1.438733
],
[
-0.334695,
0.362443,
-3.544244
],
[
0.775137,
-0.260336,
0.454972
],
[
0... | [
[
-0.02065639928229316,
-0.0035524672661607225,
0.0004202720169913492
],
[
-0.0035524672661607225,
-0.017446353689796645,
-0.0016959116521393697
],
[
0.0004202720169913492,
-0.0016959116521393697,
-0.007995448088365964
]
] | false | null | null | null | null | null | 3.578415 | 1.421157 | null | CO_3848755726464054385314330 | 3848755726464054385314330261696763812968693910931639749081212014043946299190588482862657672003949074849175206965961403708764956189365057402603566094996563 | 4234366467745728285662331737573325834662604421734826399779056588070007412645912836612475474339312307139740028274332205680258056994313274982986278162026469 | [
[
7.51571,
-4.235578,
-0.942866
],
[
0,
8.217261,
2.117416
],
[
0,
0,
14.611569
]
] | [
[
5.31011,
-2.13457,
0.35793
],
[
4.68744,
1.20272,
7.57706
],
[
3.29028,
-1.2364,
0.55781
],
[
2.84483,
2.05106,
14.87909
],
[
1.08784,
0.72309,
7.27457
],
[
1.16258,
0.31921,
1.7838
],
[
2.26587,
2.18846,
3... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1125"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4880859772045121127173611 | 4880859772045121127173611950869772501151186170944205490321527092220984979562372537689969315528251042552969565072241849346797972300263117666984746704553006 | 2025-04-16T17:08:59 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -487.840173 | [
[
2.569316,
4.476667,
-0.8892
],
[
-0.419977,
-0.559386,
0.495624
],
[
0.704627,
1.701758,
0.622747
],
[
-0.241347,
-0.210637,
0.107079
],
[
0.10414,
-0.344563,
-0.860578
],
[
0.371266,
-0.426773,
-0.002688
],
[
0.33... | [
[
-0.017614999266378013,
0.004831770667165636,
-0.0008500498523814187
],
[
0.004831770667165636,
-0.018493847441866256,
0.00159292051005317
],
[
-0.0008500498523814187,
0.00159292051005317,
-0.013593863321463841
]
] | false | null | null | null | null | null | 5.237615 | 1.725464 | null | CO_4795124720166984262151097 | 4795124720166984262151097119143832658604426562409764693309335950686226907644178439790806704569657026948610275204534760378575549506753299932882453922574846 | 3279082763685525056442513525638305155103520441393129816485418946774183113084955494649331825836884788277165316584772267566626250682472565326262099153301732 | [
[
7.346786,
-4.492782,
-0.636911
],
[
0,
8.515838,
1.815819
],
[
0,
0,
14.728157
]
] | [
[
4.75952,
-2.58319,
0.18516
],
[
4.67466,
1.49445,
6.93926
],
[
3.33834,
-1.73918,
1.53619
],
[
2.44533,
2.96132,
15.39032
],
[
0.47787,
0.40165,
7.5477
],
[
1.02112,
-0.25986,
1.61546
],
[
2.32242,
2.56605,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__1120"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4885754886822850321232840 | 4885754886822850321232840067848325687456385832291737704243707127476560512409793961307574833231745612498376082856224238814738529657744935552135295816524145 | 2025-04-16T20:48:59 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -733.696728 | [
[
-0.788578,
-0.083619,
-0.717788
],
[
6.087029,
4.63735,
-0.69456
],
[
-0.226168,
2.456087,
4.273747
],
[
-2.557203,
3.037547,
1.579685
],
[
1.150903,
-0.878659,
-1.279672
],
[
-3.036217,
3.024597,
-1.557427
],
[
2.... | [
[
0.0893016900524729,
-0.0005592329761700141,
-0.0004792230706853166
],
[
-0.0005592329761700141,
0.09064998709535534,
0.0009324440143522035
],
[
-0.0004792230706853166,
0.0009324440143522035,
0.09064172957878179
]
] | false | null | null | null | null | null | 12.766799 | 4.034536 | null | CO_3210949002303681447741683 | 321094900230368144774168370177833000584997194322914444427346649723022370714975063420882231615466744592706323486002499229924634429203593578223230107793973 | 11983933619164702479409382973790877569042478762340918423799966611999158162198331971731340222505703156190788648529894214300732685475736236702647933156071452 | [
[
10.627662,
0,
0
],
[
0,
10.627662,
0
],
[
0,
0,
10.627662
]
] | [
[
0.04553,
8.93701,
9.07995
],
[
6.73382,
1.68596,
5.38333
],
[
7.18302,
5.21556,
5.00998
],
[
1.89568,
10.48054,
1.44216
],
[
1.7574,
10.57385,
5.53031
],
[
1.86271,
6.82997,
1.97665
],
[
1.47572,
7.12424,
5... | [
true,
true,
true
] | Co36Cr36Ni36 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
... | 108 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__16"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
PO_4898339074796875057029406 | 4898339074796875057029406573805241092695112311739702659714348465861876148675742049497676236414698474288702813592609724875028044657606185605220398513660683 | 2025-04-16T21:13:40 | DS_z2mkok0egrm8_0 | 1 | VASP 6.2.1 | DFT-PBE | -495.633835 | [
[
-2.198783,
0.779393,
-0.439712
],
[
1.007544,
0.025767,
0.66713
],
[
0.774552,
-0.68326,
0.123276
],
[
-0.501806,
-0.851089,
0.836064
],
[
-1.724099,
0.640055,
-0.275195
],
[
0.372448,
-0.098852,
-0.111196
],
[
2.3... | [
[
-0.0068905012447926,
-0.004756735244454267,
0.005751737904775198
],
[
-0.004756735244454267,
-0.003024679012966908,
0.002385417406784819
],
[
0.005751737904775198,
0.002385417406784819,
-0.0031187447970030947
]
] | false | null | null | null | null | null | 3.989052 | 1.607034 | null | CO_2216668695275416894360547 | 2216668695275416894360547508142860661757437607909144702991339987845597185973945716274001079213503389188274200480740219800298988457428770536037393748278708 | 12499529898504084842887277187378122597034665765374313825988506265309590294547337610229108129650728916422280584799141001905007853346819113119723653070867964 | [
[
7.188993,
-4.499749,
0.491459
],
[
0,
8.146579,
2.932046
],
[
0,
0,
15.017213
]
] | [
[
3.28686,
-0.91817,
11.88409
],
[
3.95779,
1.97558,
4.81211
],
[
4.91727,
-1.15354,
2.71062
],
[
6.29669,
0.28404,
8.7108
],
[
0.22888,
6.09492,
10.36084
],
[
4.33792,
0.4247,
7.37134
],
[
3.31032,
-1.7751,
... | [
true,
true,
true
] | Co24Cr24Ni24 | CoCrNi | ABC | [
"Co",
"Cr",
"Ni"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
24,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
27,
28,
28,
28,
28,
28,
... | 72 | 3 | 0 | [
0,
0,
0
] | [
"Training_Cao_20220823__index__668"
] | null | data/MD/8200/MD_1122367881187222415458200.json | null | null | null | {"input": {"basis-set": "projector-augmented wave", "k-point-grid": "3x3x3", "plane-wave-cutoff": "430 eV"}, "keys": {"atomic-forces": "fx, fy, fz", "cauchy-stress": "PlusStress", "energy": "Energy"}, "hash": "11223678811872224154582009318934106834313763088710160025924119049136233257308511894303324238552966556906272677... |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.