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_1002000810982088893677765
|
10020008109820888936777658350434105339913271331197379679352478845446671094610602726162112292712091316214162747745855134630568975721272571518186099107282206
| 2025-04-16T16:07:25
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,508.53418
|
[
[
0.3232210874557495,
0.4360174536705017,
-0.30814415216445923
],
[
-1.693738341331482,
-1.2496204376220703,
0.12413440644741058
],
[
-0.2882288992404938,
0.9959147572517395,
-0.9552167654037476
],
[
-0.30410701036453247,
-0.19129522144794464,
-0.10838896781206131
],
[
-0.2047647088766098,
-0.24879485368728638,
0.2026384174823761
],
[
0.1984397917985916,
0.7374479174613953,
-0.5506654977798462
],
[
0.0801633968949318,
0.32387930154800415,
2.2158563137054443
],
[
-0.38535797595977783,
-0.5716241002082825,
-0.2048269361257553
],
[
0.11911457777023315,
0.12016410380601883,
-0.5683367252349854
],
[
-0.14066658914089203,
0.14963974058628082,
-0.32533711194992065
],
[
0.5937705636024475,
-0.2531225383281708,
-0.42758989334106445
],
[
0.3125438094139099,
-0.5660510063171387,
1.4727243185043335
],
[
1.1474751234054565,
-0.7535882592201233,
-0.5287920832633972
],
[
0.3294215500354767,
-0.078801229596138,
0.18316127359867096
],
[
0.39664769172668457,
-2.0894079208374023,
-0.3231346905231476
],
[
-0.6071747541427612,
0.1393347680568695,
0.366203248500824
],
[
-0.1589018851518631,
0.8700324892997742,
0.8315914273262024
],
[
1.2088067531585693,
0.4316820502281189,
-0.4543319344520569
],
[
-0.4001803696155548,
-0.7693923115730286,
0.2601730227470398
],
[
-0.11316042393445969,
1.342084527015686,
0.12362635135650635
],
[
0.4502407908439636,
-0.8868423700332642,
-0.3679433763027191
],
[
-0.4045718312263489,
-0.8872460722923279,
0.44223952293395996
],
[
0.2269127070903778,
0.7566144466400146,
1.0302332639694214
],
[
-0.6989800930023193,
-0.21886979043483734,
-0.75005042552948
],
[
-0.16045226156711578,
0.007827980443835258,
1.698843002319336
],
[
-0.3405534029006958,
0.048772796988487244,
-0.5982396602630615
],
[
0.03215833008289337,
-0.01756731979548931,
0.033967357128858566
],
[
-0.4516116976737976,
-0.8867287635803223,
-0.5231130719184875
],
[
-0.7255154252052307,
0.7614198327064514,
-0.26028716564178467
],
[
2.566816568374634,
-0.3620339632034302,
-0.42350542545318604
],
[
0.34380894899368286,
-0.1759411096572876,
-0.16377772390842438
],
[
1.4894965887069702,
-1.406041145324707,
-0.6082448363304138
],
[
-0.47392579913139343,
0.4365656077861786,
0.14642587304115295
],
[
0.4024984836578369,
-0.31606364250183105,
-0.28329649567604065
],
[
-0.39176157116889954,
0.7215908765792847,
0.35158395767211914
],
[
1.2061492204666138,
-0.7061370015144348,
-0.4653712213039398
],
[
0.18638183176517487,
0.614277184009552,
0.2671813368797302
],
[
1.186300277709961,
-1.117592692375183,
-1.8642863035202026
],
[
0.6670238375663757,
0.8827090859413147,
0.18665334582328796
],
[
-1.3632159233093262,
1.0206127166748047,
0.7120546698570251
],
[
-1.129420280456543,
1.0040167570114136,
-1.1787484884262085
],
[
0.50755375623703,
-0.42774876952171326,
0.020559055730700493
],
[
0.5629862546920776,
0.03853466734290123,
0.23412413895130157
],
[
1.1531434059143066,
0.02839423529803753,
-1.8442950248718262
],
[
-0.8426960110664368,
-0.023617640137672424,
0.2840760350227356
],
[
-0.11935626715421677,
0.6202873587608337,
-0.5982067584991455
],
[
-1.729953408241272,
0.38172242045402527,
-0.26210081577301025
],
[
0.11856693774461746,
0.5280860662460327,
-0.41618549823760986
],
[
-0.30720826983451843,
-0.39009085297584534,
0.15770632028579712
],
[
-0.04173620417714119,
0.43317481875419617,
0.49523457884788513
],
[
-0.38916268944740295,
0.21244819462299347,
-0.48320695757865906
],
[
1.5753657817840576,
-0.570464015007019,
0.8731306791305542
],
[
0.12806150317192078,
0.4124543070793152,
-0.5135135650634766
],
[
-0.5792027115821838,
0.08004152774810791,
-1.3323620557785034
],
[
0.8426656723022461,
0.11430507898330688,
-0.08198527991771698
],
[
-0.15654367208480835,
-1.7105214595794678,
0.6992290019989014
],
[
0.6765950322151184,
-0.16900734603405,
0.15852496027946472
],
[
0.23795096576213837,
-1.0873935222625732,
1.0536714792251587
],
[
0.2347165197134018,
-0.20818015933036804,
0.2599647641181946
],
[
0.3502660095691681,
0.669893205165863,
1.1017588376998901
],
[
0.015942895784974098,
1.3160814046859741,
-0.03214290365576744
],
[
-2.8562240600585938,
0.3730866014957428,
1.2533413171768188
],
[
-0.46887972950935364,
1.2265740633010864,
-0.4440516233444214
],
[
-1.9446487426757812,
0.10331258177757263,
1.0089153051376343
]
] |
[] | null | null | null | null | null | null | 3.141349
| 1.187171
| null |
CO_7333954638908072214887209
|
7333954638908072214887209641519441721529003494806970854288661734253858902710101139049414080465274752677238041809457364879594771433755619545024909839103904
|
7406900904908803191583528438739833710801554747693440672665706974238017688093015181051365208626222017920397759809638151742582151400117373836971599612189608
|
[
[
12.281000137329102,
0,
0
],
[
0,
12.04699993133545,
0
],
[
0,
0,
12.069999694824219
]
] |
[
[
1.910330057144165,
1.287559986114502,
1.2231099605560303
],
[
4.925899982452393,
5.073760032653809,
1.126539945602417
],
[
1.056939959526062,
3.696039915084839,
4.962500095367432
],
[
4.769489765167236,
0.99161297082901,
4.870049953460693
],
[
7.971479892730713,
1.6175899505615234,
1.0347700119018555
],
[
9.406780242919922,
6.470620155334473,
2.0480499267578125
],
[
7.6173601150512695,
5.314939975738525,
4.083079814910889
],
[
11.397199630737305,
1.0314500331878662,
3.7006499767303467
],
[
12.02280044555664,
6.190040111541748,
2.6343600749969482
],
[
3.633970022201538,
10.555299758911133,
2.1497600078582764
],
[
1.9032100439071655,
9.851570129394531,
4.192480087280273
],
[
5.095769882202148,
6.901710033416748,
4.5308098793029785
],
[
6.535309791564941,
8.779950141906738,
2.809849977493286
],
[
12.393899917602539,
11.460399627685547,
0.5872160196304321
],
[
9.098649978637695,
10.962599754333496,
3.658940076828003
],
[
10.293700218200684,
7.094759941101074,
4.501609802246094
],
[
1.2149300575256348,
0.826179027557373,
7.188069820404053
],
[
3.755729913711548,
4.063469886779785,
7.377260208129883
],
[
1.668429970741272,
5.31974983215332,
11.27079963684082
],
[
4.459099769592285,
0.9785109758377075,
10.62720012664795
],
[
7.3043599128723145,
1.9837700128555298,
7.690070152282715
],
[
10.604100227355957,
4.237269878387451,
8.495349884033203
],
[
8.08080005645752,
4.938039779663086,
9.762490272521973
],
[
11.203900337219238,
2.0436599254608154,
11.279600143432617
],
[
0.7889670133590698,
7.177549839019775,
7.1516900062561035
],
[
4.29286003112793,
10.14900016784668,
8.23313045501709
],
[
1.8587900400161743,
10.66189956665039,
10.252300262451172
],
[
4.6880202293396,
7.749060153961182,
11.231399536132812
],
[
7.537209987640381,
7.3702898025512695,
7.924769878387451
],
[
9.928899765014648,
10.677399635314941,
7.116919994354248
],
[
7.99806022644043,
11.19950008392334,
11.005999565124512
],
[
10.761300086975098,
8.239239692687988,
10.010899543762207
],
[
4.809209823608398,
1.8573100566864014,
1.1568900346755981
],
[
1.6589800119400024,
4.492400169372559,
1.9318499565124512
],
[
4.713980197906494,
3.823669910430908,
4.537109851837158
],
[
1.7285100221633911,
1.1416300535202026,
4.506820201873779
],
[
10.539400100708008,
2.6226799488067627,
1.6812200546264648
],
[
7.358039855957031,
4.710529804229736,
1.698930025100708
],
[
10.321499824523926,
3.6059000492095947,
5.090149879455566
],
[
8.733099937438965,
1.2556400299072266,
4.506159782409668
],
[
4.139190196990967,
7.479219913482666,
2.1346099376678467
],
[
0.47543400526046753,
8.795639991760254,
1.3804800510406494
],
[
4.5,
10.063599586486816,
5.344629764556885
],
[
1.3573700189590454,
6.8202900886535645,
4.764210224151611
],
[
9.82328987121582,
9.554360389709473,
1.2116899490356445
],
[
6.313600063323975,
11.385199546813965,
2.847909927368164
],
[
11.564299583435059,
9.800080299377441,
4.750579833984375
],
[
7.818150043487549,
8.241129875183105,
5.267660140991211
],
[
4.622119903564453,
1.4344899654388428,
7.62893009185791
],
[
1.0141700506210327,
4.124680042266846,
7.576560020446777
],
[
5.165709972381592,
5.021240234375,
10.600299835205078
],
[
1.317139983177185,
2.5573298931121826,
10.331500053405762
],
[
10.784000396728516,
1.03056001663208,
7.935929775238037
],
[
7.044069766998291,
4.69359016418457,
7.385610103607178
],
[
10.830100059509277,
5.105380058288574,
11.199199676513672
],
[
7.907670021057129,
2.3977699279785156,
10.339099884033203
],
[
4.173749923706055,
7.433169841766357,
7.681849956512451
],
[
1.3315500020980835,
10.290499687194824,
6.933129787445068
],
[
4.522649765014648,
10.541299819946289,
11.440699577331543
],
[
1.8392000198364258,
7.761209964752197,
9.82114028930664
],
[
10.377799987792969,
6.566530227661133,
7.326789855957031
],
[
7.629950046539307,
10.673600196838379,
7.777719974517822
],
[
11.015999794006348,
10.793399810791016,
10.333900451660156
],
[
8.319890022277832,
7.86952018737793,
10.522600173950195
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.010_set.000_126"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/6006/MD_2098417955611410094286006.json
| null |
{"dipole": [[0.3232210874557495, 0.4360174536705017, -0.30814415216445923], [-1.693738341331482, -1.2496204376220703, 0.12413440644741058], [-0.2882288992404938, 0.9959147572517395, -0.9552167654037476], [-0.30410701036453247, -0.19129522144794464, -0.10838896781206131], [-0.2047647088766098, -0.24879485368728638, 0.2026384174823761], [0.1984397917985916, 0.7374479174613953, -0.5506654977798462], [0.0801633968949318, 0.32387930154800415, 2.2158563137054443], [-0.38535797595977783, -0.5716241002082825, -0.2048269361257553], [0.11911457777023315, 0.12016410380601883, -0.5683367252349854], [-0.14066658914089203, 0.14963974058628082, -0.32533711194992065], [0.5937705636024475, -0.2531225383281708, -0.42758989334106445], [0.3125438094139099, -0.5660510063171387, 1.4727243185043335], [1.1474751234054565, -0.7535882592201233, -0.5287920832633972], [0.3294215500354767, -0.078801229596138, 0.18316127359867096], [0.39664769172668457, -2.0894079208374023, -0.3231346905231476], [-0.6071747541427612, 0.1393347680568695, 0.366203248500824], [-0.1589018851518631, 0.8700324892997742, 0.8315914273262024], [1.2088067531585693, 0.4316820502281189, -0.4543319344520569], [-0.4001803696155548, -0.7693923115730286, 0.2601730227470398], [-0.11316042393445969, 1.342084527015686, 0.12362635135650635], [0.4502407908439636, -0.8868423700332642, -0.3679433763027191], [-0.4045718312263489, -0.8872460722923279, 0.44223952293395996], [0.2269127070903778, 0.7566144466400146, 1.0302332639694214], [-0.6989800930023193, -0.21886979043483734, -0.75005042552948], [-0.16045226156711578, 0.007827980443835258, 1.698843002319336], [-0.3405534029006958, 0.048772796988487244, -0.5982396602630615], [0.03215833008289337, -0.01756731979548931, 0.033967357128858566], [-0.4516116976737976, -0.8867287635803223, -0.5231130719184875], [-0.7255154252052307, 0.7614198327064514, -0.26028716564178467], [2.566816568374634, -0.3620339632034302, -0.42350542545318604], [0.34380894899368286, -0.1759411096572876, -0.16377772390842438], [1.4894965887069702, -1.406041145324707, -0.6082448363304138], [-0.47392579913139343, 0.4365656077861786, 0.14642587304115295], [0.4024984836578369, -0.31606364250183105, -0.28329649567604065], [-0.39176157116889954, 0.7215908765792847, 0.35158395767211914], [1.2061492204666138, -0.7061370015144348, -0.4653712213039398], [0.18638183176517487, 0.614277184009552, 0.2671813368797302], [1.186300277709961, -1.117592692375183, -1.8642863035202026], [0.6670238375663757, 0.8827090859413147, 0.18665334582328796], [-1.3632159233093262, 1.0206127166748047, 0.7120546698570251], [-1.129420280456543, 1.0040167570114136, -1.1787484884262085], [0.50755375623703, -0.42774876952171326, 0.020559055730700493], [0.5629862546920776, 0.03853466734290123, 0.23412413895130157], [1.1531434059143066, 0.02839423529803753, -1.8442950248718262], [-0.8426960110664368, -0.023617640137672424, 0.2840760350227356], [-0.11935626715421677, 0.6202873587608337, -0.5982067584991455], [-1.729953408241272, 0.38172242045402527, -0.26210081577301025], [0.11856693774461746, 0.5280860662460327, -0.41618549823760986], [-0.30720826983451843, -0.39009085297584534, 0.15770632028579712], [-0.04173620417714119, 0.43317481875419617, 0.49523457884788513], [-0.38916268944740295, 0.21244819462299347, -0.48320695757865906], [1.5753657817840576, -0.570464015007019, 0.8731306791305542], [0.12806150317192078, 0.4124543070793152, -0.5135135650634766], [-0.5792027115821838, 0.08004152774810791, -1.3323620557785034], [0.8426656723022461, 0.11430507898330688, -0.08198527991771698], [-0.15654367208480835, -1.7105214595794678, 0.6992290019989014], [0.6765950322151184, -0.16900734603405, 0.15852496027946472], [0.23795096576213837, -1.0873935222625732, 1.0536714792251587], [0.2347165197134018, -0.20818015933036804, 0.2599647641181946], [0.3502660095691681, 0.669893205165863, 1.1017588376998901], [0.015942895784974098, 1.3160814046859741, -0.03214290365576744], [-2.8562240600585938, 0.3730866014957428, 1.2533413171768188], [-0.46887972950935364, 1.2265740633010864, -0.4440516233444214], [-1.9446487426757812, 0.10331258177757263, 1.0089153051376343]], "hash": "209841795561141009428600634245181209349306825287606535565053779946485623009050846622161982592150130236493780173611713988564042784143980577775484487105789", "id": "MD_2098417955611410094286006"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002569675954501506423217
|
1002569675954501506423217454734115323122656294846132310754622610742635057781399703206277072044608043771678056475931660353248405474350229182768385772600362
| 2025-04-16T17:59:53
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,512.714844
|
[
[
2.649878740310669,
0.43415752053260803,
1.4595484733581543
],
[
-0.04243297129869461,
-0.3371374309062958,
1.3653087615966797
],
[
-2.199552059173584,
0.34076425433158875,
-0.631003737449646
],
[
1.5677353143692017,
0.24311117827892303,
-0.9145203232765198
],
[
-0.8289462924003601,
0.37389957904815674,
-1.1795130968093872
],
[
0.05725332349538803,
-0.04372212290763855,
-0.8533275127410889
],
[
0.17744006216526031,
0.21611768007278442,
-0.005624545272439718
],
[
0.27303263545036316,
-0.3534315526485443,
0.4570079445838928
],
[
1.0237716436386108,
-0.8813834190368652,
0.6450913548469543
],
[
0.12424084544181824,
1.1142981052398682,
0.4558010399341583
],
[
0.2774302661418915,
-1.638038992881775,
0.2132534682750702
],
[
-0.9481467604637146,
-0.5947815179824829,
-0.43102744221687317
],
[
0.07420358061790466,
-0.383120596408844,
-0.09628472477197647
],
[
-0.4585433900356293,
-0.5524914860725403,
-0.21002930402755737
],
[
-0.053503114730119705,
-1.021262764930725,
-0.48973652720451355
],
[
1.9203174114227295,
1.1420423984527588,
-0.6331788897514343
],
[
0.7090973854064941,
-0.060889892280101776,
-0.04526221379637718
],
[
-0.16699829697608948,
-0.7797173857688904,
-0.331754595041275
],
[
-0.22899530827999115,
-0.9322516918182373,
0.4063499867916107
],
[
0.38543200492858887,
0.04464360699057579,
1.0609662532806396
],
[
0.472257137298584,
1.3878722190856934,
0.46437978744506836
],
[
-1.3497751951217651,
-2.202336549758911,
1.1910804510116577
],
[
0.5386985540390015,
0.20699745416641235,
-0.05506223067641258
],
[
-0.9167921543121338,
2.363853693008423,
-1.0735528469085693
],
[
2.3510425090789795,
1.226603388786316,
-0.6586369276046753
],
[
0.09584661573171616,
0.04641149565577507,
0.1654808223247528
],
[
0.6745587587356567,
0.3768157362937927,
-0.13288438320159912
],
[
-0.03880411759018898,
0.42178380489349365,
0.48014527559280396
],
[
-2.7249326705932617,
0.006531630642712116,
0.6036425828933716
],
[
-0.1805192083120346,
0.956318199634552,
1.0799013376235962
],
[
-0.7037325501441956,
-0.054593775421381,
0.14879848062992096
],
[
0.1735813468694687,
-0.30642303824424744,
-0.004354934673756361
],
[
1.0324876308441162,
0.5119451880455017,
0.5605195164680481
],
[
0.0093613862991333,
-0.22660212218761444,
0.5880082249641418
],
[
2.4214866161346436,
0.057521749287843704,
0.008487211540341377
],
[
-1.8760465383529663,
1.5229523181915283,
0.28163760900497437
],
[
-2.930166482925415,
0.39324817061424255,
1.9274578094482422
],
[
-0.5575072169303894,
0.41622868180274963,
0.16348153352737427
],
[
0.0016475629527121782,
-1.5147335529327393,
-0.15099574625492096
],
[
0.07325587421655655,
1.2897249460220337,
0.618314802646637
],
[
0.17050836980342865,
-1.1700016260147095,
0.23143887519836426
],
[
-0.17345021665096283,
0.389278382062912,
-0.21550266444683075
],
[
-0.9069211483001709,
0.37679362297058105,
0.17856208980083466
],
[
0.3698161542415619,
0.536794900894165,
0.07689140737056732
],
[
-1.4206409454345703,
0.26068416237831116,
0.303367018699646
],
[
-0.12973631918430328,
-1.1112713813781738,
-0.21651774644851685
],
[
0.2854459285736084,
0.22751691937446594,
-1.967503309249878
],
[
-1.784867525100708,
-0.3084835410118103,
-0.40231800079345703
],
[
0.23418070375919342,
-0.20201312005519867,
0.06572305411100388
],
[
0.12530219554901123,
0.9817963242530823,
-0.7587911486625671
],
[
-0.9145912528038025,
0.25005728006362915,
-0.8705045580863953
],
[
0.3468449115753174,
-0.16007791459560394,
-1.7603484392166138
],
[
-1.0910507440567017,
-0.11311619728803635,
-0.2651738226413727
],
[
-0.10561628639698029,
0.43944627046585083,
-0.46631017327308655
],
[
1.0300440788269043,
1.113777756690979,
0.029633507132530212
],
[
0.6591840386390686,
-0.986964225769043,
-0.6967679262161255
],
[
-0.2661426067352295,
0.33317896723747253,
0.1592104136943817
],
[
0.26776960492134094,
-0.13049325346946716,
0.5340098738670349
],
[
-0.35986393690109253,
0.4711834490299225,
-1.4078532457351685
],
[
0.8216659426689148,
-0.13452628254890442,
0.2352389693260193
],
[
2.298542022705078,
0.5256291031837463,
0.5010514259338379
],
[
0.16138558089733124,
-1.8048516511917114,
0.2766059637069702
],
[
-0.45785844326019287,
-2.548607587814331,
-0.16458660364151
],
[
-0.0389537550508976,
-0.44680580496788025,
0.15313850343227386
]
] |
[] | null | null | null | null | null | null | 3.529251
| 1.36039
| null |
CO_4881278021276759899223031
|
488127802127675989922303194913062472939563600986929038360475608066077627195237962918071509238008708050837577561035345977188846103202238169392853811365526
|
3219375682511115577027053622703077786290732875377095131898066453212689247883857250589718402871565180085618263945472558673235968832941304251123580184311151
|
[
[
11.821000099182129,
0,
0
],
[
0,
12.333000183105469,
0
],
[
0,
0,
11.984000205993652
]
] |
[
[
1.6435400247573853,
1.2156599760055542,
1.3896700143814087
],
[
4.874390125274658,
4.4886698722839355,
1.412369966506958
],
[
2.069269895553589,
4.117680072784424,
4.829549789428711
],
[
4.462930202484131,
1.3315999507904053,
4.869850158691406
],
[
7.593679904937744,
1.4820200204849243,
2.224440097808838
],
[
10.844799995422363,
4.203939914703369,
2.3663299083709717
],
[
7.598430156707764,
4.423059940338135,
5.102369785308838
],
[
10.450699806213379,
2.0566699504852295,
4.190499782562256
],
[
1.4536900520324707,
7.916629791259766,
1.3418699502944946
],
[
4.981870174407959,
10.15369987487793,
1.6903899908065796
],
[
1.907770037651062,
10.751099586486816,
4.150430202484131
],
[
4.643740177154541,
7.731900215148926,
4.50816011428833
],
[
7.462490081787109,
7.769110202789307,
1.7041000127792358
],
[
10.863300323486328,
10.74269962310791,
1.9949599504470825
],
[
7.817259788513184,
10.957599639892578,
5.052929878234863
],
[
10.003499984741211,
7.5701799392700195,
4.254660129547119
],
[
1.3308700323104858,
0.6287410259246826,
8.223170280456543
],
[
5.003600120544434,
5.456600189208984,
8.069330215454102
],
[
1.6155600547790527,
5.244569778442383,
10.66510009765625
],
[
4.14070987701416,
1.257390022277832,
10.319499969482422
],
[
7.638279914855957,
0.9778929948806763,
7.862949848175049
],
[
10.863699913024902,
5.577660083770752,
7.592820167541504
],
[
7.647290229797363,
4.603970050811768,
10.999099731445312
],
[
10.49020004272461,
1.181689977645874,
10.5826997756958
],
[
0.6944940090179443,
7.214680194854736,
7.877840042114258
],
[
3.4994800090789795,
11.097800254821777,
8.421319961547852
],
[
1.4943699836730957,
10.741800308227539,
10.357399940490723
],
[
4.3267598152160645,
7.3904900550842285,
10.028300285339355
],
[
7.193029880523682,
7.86152982711792,
7.529280185699463
],
[
10.343400001525879,
10.833399772644043,
7.433800220489502
],
[
7.690310001373291,
11.1072998046875,
10.38129997253418
],
[
10.069199562072754,
7.9539899826049805,
10.533699989318848
],
[
4.621610164642334,
1.1695899963378906,
1.8338099718093872
],
[
1.850059986114502,
4.0894598960876465,
1.9418400526046753
],
[
4.50521993637085,
4.331729888916016,
5.16077995300293
],
[
1.9891799688339233,
0.8100320100784302,
4.921579837799072
],
[
11.041199684143066,
0.9757509827613831,
1.1500500440597534
],
[
7.898280143737793,
4.592090129852295,
1.8308199644088745
],
[
10.562199592590332,
5.075590133666992,
4.974490165710449
],
[
7.858449935913086,
1.251389980316162,
4.940229892730713
],
[
4.65500020980835,
7.553639888763428,
1.3385599851608276
],
[
2.074889898300171,
10.587800025939941,
1.3473600149154663
],
[
5.042880058288574,
10.428199768066406,
4.472799777984619
],
[
1.6254700422286987,
7.061299800872803,
4.159450054168701
],
[
10.866100311279297,
6.9085001945495605,
1.2037099599838257
],
[
8.019840240478516,
11.149399757385254,
1.7655400037765503
],
[
10.587400436401367,
10.524800300598145,
4.81742000579834
],
[
7.49875020980835,
7.481060028076172,
4.59473991394043
],
[
4.4145002365112305,
1.8510500192642212,
7.726570129394531
],
[
1.9438400268554688,
4.174139976501465,
8.222740173339844
],
[
4.9050397872924805,
4.070169925689697,
10.850600242614746
],
[
1.5653899908065796,
2.206739902496338,
11.00730037689209
],
[
10.994799613952637,
1.7215900421142578,
7.364230155944824
],
[
7.801650047302246,
4.147870063781738,
7.926449775695801
],
[
10.388999938964844,
4.095109939575195,
10.391400337219238
],
[
7.39546012878418,
1.808709979057312,
11.300000190734863
],
[
3.7314400672912598,
7.830470085144043,
7.2552900314331055
],
[
1.1314200162887573,
10.053400039672852,
7.044459819793701
],
[
4.986939907073975,
10.587499618530273,
11.04580020904541
],
[
1.1665500402450562,
8.009490013122559,
10.363100051879883
],
[
9.606459617614746,
8.034589767456055,
7.200349807739258
],
[
6.203869819641113,
11.173399925231934,
7.496409893035889
],
[
10.68179988861084,
10.986599922180176,
10.475299835205078
],
[
7.326389789581299,
8.152509689331055,
10.367500305175781
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.010_set.000_63"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1872/MD_6174735605127283423171872.json
| null |
{"dipole": [[2.649878740310669, 0.43415752053260803, 1.4595484733581543], [-0.04243297129869461, -0.3371374309062958, 1.3653087615966797], [-2.199552059173584, 0.34076425433158875, -0.631003737449646], [1.5677353143692017, 0.24311117827892303, -0.9145203232765198], [-0.8289462924003601, 0.37389957904815674, -1.1795130968093872], [0.05725332349538803, -0.04372212290763855, -0.8533275127410889], [0.17744006216526031, 0.21611768007278442, -0.005624545272439718], [0.27303263545036316, -0.3534315526485443, 0.4570079445838928], [1.0237716436386108, -0.8813834190368652, 0.6450913548469543], [0.12424084544181824, 1.1142981052398682, 0.4558010399341583], [0.2774302661418915, -1.638038992881775, 0.2132534682750702], [-0.9481467604637146, -0.5947815179824829, -0.43102744221687317], [0.07420358061790466, -0.383120596408844, -0.09628472477197647], [-0.4585433900356293, -0.5524914860725403, -0.21002930402755737], [-0.053503114730119705, -1.021262764930725, -0.48973652720451355], [1.9203174114227295, 1.1420423984527588, -0.6331788897514343], [0.7090973854064941, -0.060889892280101776, -0.04526221379637718], [-0.16699829697608948, -0.7797173857688904, -0.331754595041275], [-0.22899530827999115, -0.9322516918182373, 0.4063499867916107], [0.38543200492858887, 0.04464360699057579, 1.0609662532806396], [0.472257137298584, 1.3878722190856934, 0.46437978744506836], [-1.3497751951217651, -2.202336549758911, 1.1910804510116577], [0.5386985540390015, 0.20699745416641235, -0.05506223067641258], [-0.9167921543121338, 2.363853693008423, -1.0735528469085693], [2.3510425090789795, 1.226603388786316, -0.6586369276046753], [0.09584661573171616, 0.04641149565577507, 0.1654808223247528], [0.6745587587356567, 0.3768157362937927, -0.13288438320159912], [-0.03880411759018898, 0.42178380489349365, 0.48014527559280396], [-2.7249326705932617, 0.006531630642712116, 0.6036425828933716], [-0.1805192083120346, 0.956318199634552, 1.0799013376235962], [-0.7037325501441956, -0.054593775421381, 0.14879848062992096], [0.1735813468694687, -0.30642303824424744, -0.004354934673756361], [1.0324876308441162, 0.5119451880455017, 0.5605195164680481], [0.0093613862991333, -0.22660212218761444, 0.5880082249641418], [2.4214866161346436, 0.057521749287843704, 0.008487211540341377], [-1.8760465383529663, 1.5229523181915283, 0.28163760900497437], [-2.930166482925415, 0.39324817061424255, 1.9274578094482422], [-0.5575072169303894, 0.41622868180274963, 0.16348153352737427], [0.0016475629527121782, -1.5147335529327393, -0.15099574625492096], [0.07325587421655655, 1.2897249460220337, 0.618314802646637], [0.17050836980342865, -1.1700016260147095, 0.23143887519836426], [-0.17345021665096283, 0.389278382062912, -0.21550266444683075], [-0.9069211483001709, 0.37679362297058105, 0.17856208980083466], [0.3698161542415619, 0.536794900894165, 0.07689140737056732], [-1.4206409454345703, 0.26068416237831116, 0.303367018699646], [-0.12973631918430328, -1.1112713813781738, -0.21651774644851685], [0.2854459285736084, 0.22751691937446594, -1.967503309249878], [-1.784867525100708, -0.3084835410118103, -0.40231800079345703], [0.23418070375919342, -0.20201312005519867, 0.06572305411100388], [0.12530219554901123, 0.9817963242530823, -0.7587911486625671], [-0.9145912528038025, 0.25005728006362915, -0.8705045580863953], [0.3468449115753174, -0.16007791459560394, -1.7603484392166138], [-1.0910507440567017, -0.11311619728803635, -0.2651738226413727], [-0.10561628639698029, 0.43944627046585083, -0.46631017327308655], [1.0300440788269043, 1.113777756690979, 0.029633507132530212], [0.6591840386390686, -0.986964225769043, -0.6967679262161255], [-0.2661426067352295, 0.33317896723747253, 0.1592104136943817], [0.26776960492134094, -0.13049325346946716, 0.5340098738670349], [-0.35986393690109253, 0.4711834490299225, -1.4078532457351685], [0.8216659426689148, -0.13452628254890442, 0.2352389693260193], [2.298542022705078, 0.5256291031837463, 0.5010514259338379], [0.16138558089733124, -1.8048516511917114, 0.2766059637069702], [-0.45785844326019287, -2.548607587814331, -0.16458660364151], [-0.0389537550508976, -0.44680580496788025, 0.15313850343227386]], "hash": "6174735605127283423171872046844117094820616431328898656015624969732756341010425471208675308459154717687083852356061816043955467324253010066724610271234418", "id": "MD_6174735605127283423171872"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002576653043094755379990
|
10025766530430947553799900703791834067850876334086011173655398628835779484804100143174022215200408446766733982481115859427632997592981541278951765145674266
| 2025-04-16T19:57:47
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,510.828125
|
[
[
-0.37762048840522766,
-0.07839242368936539,
-3.3232531547546387
],
[
-0.0076279486529529095,
-0.22109995782375336,
-0.13142554461956024
],
[
-0.22296452522277832,
0.24281343817710876,
0.3737386465072632
],
[
-0.5877074003219604,
-0.3110608160495758,
-0.4822525680065155
],
[
0.8080236911773682,
-2.145559310913086,
-0.5305368304252625
],
[
0.04557434469461441,
-0.046581704169511795,
0.6535091400146484
],
[
0.31561216711997986,
0.06478871405124664,
-0.20283329486846924
],
[
0.43858495354652405,
0.3458961546421051,
0.1440553069114685
],
[
-0.3490030765533447,
0.2232740819454193,
-0.3875685930252075
],
[
-0.8261052370071411,
-0.8071253299713135,
-0.7341960072517395
],
[
-0.22179774940013885,
-0.5003958344459534,
-0.674098014831543
],
[
-0.6182680130004883,
-0.00643392838537693,
0.7299495339393616
],
[
0.4125293791294098,
0.5830300450325012,
0.40779855847358704
],
[
-0.017991038039326668,
-0.37687796354293823,
0.2200663685798645
],
[
0.489591509103775,
-0.44850170612335205,
-0.06663168221712112
],
[
0.4703308641910553,
-1.1831856966018677,
0.09755382686853409
],
[
-0.1736312210559845,
1.2318592071533203,
0.636009693145752
],
[
-0.4765169322490692,
0.3599035441875458,
0.03237481787800789
],
[
-1.415343999862671,
-0.1051061823964119,
-0.032157301902770996
],
[
-0.516821026802063,
-0.543105959892273,
-0.5682724118232727
],
[
-0.312239408493042,
-0.20931659638881683,
0.9751541018486023
],
[
1.7587127685546875,
0.1713959127664566,
0.8490996360778809
],
[
1.1588810682296753,
-0.6960968971252441,
-1.040773868560791
],
[
-1.5045380592346191,
2.858454704284668,
-0.3968003988265991
],
[
0.7163463830947876,
-1.0342832803726196,
-0.316525936126709
],
[
-0.027422357350587845,
0.08840378373861313,
0.01654093526303768
],
[
1.097719669342041,
-0.3447895646095276,
0.6140437126159668
],
[
-1.2864736318588257,
0.31208306550979614,
-0.876557469367981
],
[
0.8034358024597168,
0.3588370382785797,
0.3149498403072357
],
[
0.20411473512649536,
-1.4455430507659912,
0.183268740773201
],
[
-0.5473827123641968,
2.0515124797821045,
-0.055226780474185944
],
[
-0.08932783454656601,
-0.240355983376503,
-0.31607240438461304
],
[
-0.1873413771390915,
1.2219974994659424,
2.064509391784668
],
[
0.4973706603050232,
-0.3036308288574219,
-0.06892356276512146
],
[
-0.652332067489624,
2.5950632095336914,
0.7157200574874878
],
[
0.629046618938446,
0.29436200857162476,
2.988710403442383
],
[
0.2237672209739685,
0.2635905146598816,
1.1858159303665161
],
[
-0.598879873752594,
2.76277232170105,
1.0618460178375244
],
[
-0.3363470733165741,
0.0890023335814476,
-0.5830310583114624
],
[
0.6893415451049805,
0.7802938222885132,
-0.5262863039970398
],
[
-0.31521570682525635,
-0.7644259929656982,
0.3373863399028778
],
[
-0.9533604383468628,
-0.45601189136505127,
-0.0006582023925147951
],
[
0.1051396057009697,
-1.2592754364013672,
1.0218669176101685
],
[
0.07033612579107285,
-0.22985868155956268,
0.7190069556236267
],
[
0.9837231040000916,
0.047783952206373215,
-1.0686122179031372
],
[
0.9222428798675537,
-0.03449803218245506,
-0.15381881594657898
],
[
0.45361921191215515,
0.7905077934265137,
-0.6136313080787659
],
[
-0.5278387665748596,
-1.34205162525177,
-0.3136041462421417
],
[
-0.09215759485960007,
0.748563826084137,
-0.3392632305622101
],
[
0.4271944463253021,
-0.1370454579591751,
0.021591095253825188
],
[
0.05318326875567436,
-0.09589648991823196,
-0.33037492632865906
],
[
-0.224808007478714,
1.059407114982605,
-0.8458672165870667
],
[
0.8657001852989197,
2.131082057952881,
-0.6103336215019226
],
[
-1.4902458190917969,
-0.1548117846250534,
0.16122153401374817
],
[
0.44901642203330994,
0.6937689781188965,
-0.28917351365089417
],
[
0.7033401727676392,
-0.36564430594444275,
-0.539578914642334
],
[
-0.9577878713607788,
-0.7357818484306335,
0.0742354616522789
],
[
0.2592155337333679,
-1.0124695301055908,
-0.21289968490600586
],
[
0.5275194048881531,
-0.04385324940085411,
-1.3968408107757568
],
[
-0.8558719158172607,
0.06848133355379105,
-0.1372084617614746
],
[
-0.2188800722360611,
-0.48550450801849365,
-0.12387523800134659
],
[
-1.3358310461044312,
0.044664688408374786,
0.27434903383255005
],
[
0.3055607080459595,
-2.909926652908325,
0.904938817024231
],
[
1.4410271644592285,
-1.4094330072402954,
0.5097479224205017
]
] |
[] | null | null | null | null | null | null | 3.345557
| 1.281837
| null |
CO_1095568866166472243749362
|
10955688661664722437493629145788464175553908900439847691248568757095043533159495826898240620608319568855389518992364712961612235124285279211435863558082621
|
1597913719426062090382460148306431791761987156760645656529133053289149488626076647703561897027764617879184220443185157663466936712741508955084312215162892
|
[
[
12.288000106811523,
0,
0
],
[
0,
11.843000411987305,
0
],
[
0,
0,
12.128000259399414
]
] |
[
[
0.5769420266151428,
1.9062399864196777,
2.0538899898529053
],
[
4.080659866333008,
4.711860179901123,
2.0842299461364746
],
[
2.0543100833892822,
4.636350154876709,
4.5234198570251465
],
[
5.10099983215332,
1.4512499570846558,
3.3822999000549316
],
[
6.747849941253662,
1.7014199495315552,
1.4288400411605835
],
[
9.79539966583252,
4.607039928436279,
1.6885700225830078
],
[
8.174249649047852,
4.773660182952881,
4.130489826202393
],
[
9.994580268859863,
2.1394898891448975,
3.761120080947876
],
[
1.5126399993896484,
7.868100166320801,
1.9402999877929688
],
[
4.731480121612549,
11.331500053405762,
1.7567800283432007
],
[
1.5978599786758423,
10.95740032196045,
4.719709873199463
],
[
5.323299884796143,
7.848810195922852,
4.490139961242676
],
[
7.428790092468262,
7.0778398513793945,
1.5089800357818604
],
[
10.374899864196777,
10.815600395202637,
1.6197999715805054
],
[
7.348189830780029,
10.80620002746582,
4.409639835357666
],
[
11.1072998046875,
8.654379844665527,
5.14192008972168
],
[
1.4013899564743042,
1.4530199766159058,
7.434599876403809
],
[
4.557809829711914,
4.312220096588135,
7.764100074768066
],
[
1.7461400032043457,
4.01678991317749,
10.475700378417969
],
[
4.332300186157227,
1.4789400100708008,
10.407500267028809
],
[
7.595620155334473,
1.2945599555969238,
7.4839701652526855
],
[
10.072400093078613,
4.453889846801758,
6.833559989929199
],
[
7.001490116119385,
4.546539783477783,
10.827300071716309
],
[
9.774789810180664,
1.0912100076675415,
10.127799987792969
],
[
0.8122119903564453,
7.974160194396973,
8.159589767456055
],
[
4.806580066680908,
10.407699584960938,
7.559989929199219
],
[
0.982895016670227,
9.908889770507812,
10.21560001373291
],
[
5.388420104980469,
7.4949798583984375,
11.281000137329102
],
[
7.672060012817383,
6.980939865112305,
7.176819801330566
],
[
11.014900207519531,
10.725500106811523,
7.344009876251221
],
[
7.1805500984191895,
9.75100040435791,
10.140700340270996
],
[
11.246100425720215,
6.203499794006348,
12.198599815368652
],
[
3.457710027694702,
1.868299961090088,
0.7778880000114441
],
[
0.9569680094718933,
4.783969879150391,
1.343850016593933
],
[
4.699039936065674,
3.4467999935150146,
4.801640033721924
],
[
1.0922000408172607,
1.8157800436019897,
4.393680095672607
],
[
9.681159973144531,
1.8805299997329712,
0.9408000111579895
],
[
6.875889778137207,
4.176209926605225,
1.3583799600601196
],
[
11.21660041809082,
5.059899806976318,
4.497710227966309
],
[
7.500010013580322,
1.6434600353240967,
4.8541998863220215
],
[
4.747889995574951,
7.903619766235352,
1.7731800079345703
],
[
1.9573700428009033,
10.752900123596191,
1.9131799936294556
],
[
4.4973602294921875,
10.94849967956543,
4.721330165863037
],
[
2.153249979019165,
7.68582010269165,
4.537370204925537
],
[
10.6003999710083,
8.036660194396973,
2.447230100631714
],
[
7.481289863586426,
10.432600021362305,
1.6203900575637817
],
[
10.44629955291748,
11.154399871826172,
4.626729965209961
],
[
8.261619567871094,
8.22406005859375,
4.782969951629639
],
[
4.631579875946045,
1.4206700325012207,
7.684810161590576
],
[
1.5752899646759033,
4.547039985656738,
7.530879974365234
],
[
4.3636698722839355,
4.738029956817627,
10.691499710083008
],
[
1.5154099464416504,
0.912024974822998,
10.638699531555176
],
[
10.497099876403809,
1.3697700500488281,
7.612289905548096
],
[
7.696869850158691,
4.257559776306152,
7.813529968261719
],
[
10.601499557495117,
3.742769956588745,
10.423800468444824
],
[
6.943640232086182,
1.5850000381469727,
10.827300071716309
],
[
5.232059955596924,
7.743680000305176,
7.763999938964844
],
[
1.871399998664856,
10.626099586486816,
7.658289909362793
],
[
4.151969909667969,
10.357199668884277,
11.41409969329834
],
[
2.177639961242676,
7.278679847717285,
10.599599838256836
],
[
10.522100448608398,
7.557990074157715,
8.451290130615234
],
[
8.36007022857666,
10.249899864196777,
7.591949939727783
],
[
10.894800186157227,
10.974200248718262,
10.859299659729004
],
[
8.052709579467773,
7.462979793548584,
10.791999816894531
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.010_set.000_104"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1516/MD_1252772578805663917681516.json
| null |
{"dipole": [[-0.37762048840522766, -0.07839242368936539, -3.3232531547546387], [-0.0076279486529529095, -0.22109995782375336, -0.13142554461956024], [-0.22296452522277832, 0.24281343817710876, 0.3737386465072632], [-0.5877074003219604, -0.3110608160495758, -0.4822525680065155], [0.8080236911773682, -2.145559310913086, -0.5305368304252625], [0.04557434469461441, -0.046581704169511795, 0.6535091400146484], [0.31561216711997986, 0.06478871405124664, -0.20283329486846924], [0.43858495354652405, 0.3458961546421051, 0.1440553069114685], [-0.3490030765533447, 0.2232740819454193, -0.3875685930252075], [-0.8261052370071411, -0.8071253299713135, -0.7341960072517395], [-0.22179774940013885, -0.5003958344459534, -0.674098014831543], [-0.6182680130004883, -0.00643392838537693, 0.7299495339393616], [0.4125293791294098, 0.5830300450325012, 0.40779855847358704], [-0.017991038039326668, -0.37687796354293823, 0.2200663685798645], [0.489591509103775, -0.44850170612335205, -0.06663168221712112], [0.4703308641910553, -1.1831856966018677, 0.09755382686853409], [-0.1736312210559845, 1.2318592071533203, 0.636009693145752], [-0.4765169322490692, 0.3599035441875458, 0.03237481787800789], [-1.415343999862671, -0.1051061823964119, -0.032157301902770996], [-0.516821026802063, -0.543105959892273, -0.5682724118232727], [-0.312239408493042, -0.20931659638881683, 0.9751541018486023], [1.7587127685546875, 0.1713959127664566, 0.8490996360778809], [1.1588810682296753, -0.6960968971252441, -1.040773868560791], [-1.5045380592346191, 2.858454704284668, -0.3968003988265991], [0.7163463830947876, -1.0342832803726196, -0.316525936126709], [-0.027422357350587845, 0.08840378373861313, 0.01654093526303768], [1.097719669342041, -0.3447895646095276, 0.6140437126159668], [-1.2864736318588257, 0.31208306550979614, -0.876557469367981], [0.8034358024597168, 0.3588370382785797, 0.3149498403072357], [0.20411473512649536, -1.4455430507659912, 0.183268740773201], [-0.5473827123641968, 2.0515124797821045, -0.055226780474185944], [-0.08932783454656601, -0.240355983376503, -0.31607240438461304], [-0.1873413771390915, 1.2219974994659424, 2.064509391784668], [0.4973706603050232, -0.3036308288574219, -0.06892356276512146], [-0.652332067489624, 2.5950632095336914, 0.7157200574874878], [0.629046618938446, 0.29436200857162476, 2.988710403442383], [0.2237672209739685, 0.2635905146598816, 1.1858159303665161], [-0.598879873752594, 2.76277232170105, 1.0618460178375244], [-0.3363470733165741, 0.0890023335814476, -0.5830310583114624], [0.6893415451049805, 0.7802938222885132, -0.5262863039970398], [-0.31521570682525635, -0.7644259929656982, 0.3373863399028778], [-0.9533604383468628, -0.45601189136505127, -0.0006582023925147951], [0.1051396057009697, -1.2592754364013672, 1.0218669176101685], [0.07033612579107285, -0.22985868155956268, 0.7190069556236267], [0.9837231040000916, 0.047783952206373215, -1.0686122179031372], [0.9222428798675537, -0.03449803218245506, -0.15381881594657898], [0.45361921191215515, 0.7905077934265137, -0.6136313080787659], [-0.5278387665748596, -1.34205162525177, -0.3136041462421417], [-0.09215759485960007, 0.748563826084137, -0.3392632305622101], [0.4271944463253021, -0.1370454579591751, 0.021591095253825188], [0.05318326875567436, -0.09589648991823196, -0.33037492632865906], [-0.224808007478714, 1.059407114982605, -0.8458672165870667], [0.8657001852989197, 2.131082057952881, -0.6103336215019226], [-1.4902458190917969, -0.1548117846250534, 0.16122153401374817], [0.44901642203330994, 0.6937689781188965, -0.28917351365089417], [0.7033401727676392, -0.36564430594444275, -0.539578914642334], [-0.9577878713607788, -0.7357818484306335, 0.0742354616522789], [0.2592155337333679, -1.0124695301055908, -0.21289968490600586], [0.5275194048881531, -0.04385324940085411, -1.3968408107757568], [-0.8558719158172607, 0.06848133355379105, -0.1372084617614746], [-0.2188800722360611, -0.48550450801849365, -0.12387523800134659], [-1.3358310461044312, 0.044664688408374786, 0.27434903383255005], [0.3055607080459595, -2.909926652908325, 0.904938817024231], [1.4410271644592285, -1.4094330072402954, 0.5097479224205017]], "hash": "12527725788056639176815165342487041537394963861486517872669434627571895894951233421842298582404654040914135383116214070898296682727004571645927877390904076", "id": "MD_1252772578805663917681516"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1002858409796131441572908
|
10028584097961314415729089171545849761244811857992227120428493519271876852533075870696311897670836512374491552822795529128020384407385224607661207183969741
| 2025-04-16T21:27:46
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,497.816406
|
[
[
0.6341806054115295,
-0.3153854012489319,
0.17020034790039062
],
[
-0.2924053966999054,
-0.06263464689254761,
-0.048374276608228683
],
[
0.9577919840812683,
0.48860421776771545,
0.8298528790473938
],
[
1.8679959774017334,
0.45884111523628235,
-0.08517139405012131
],
[
0.016277140006422997,
-0.3379632830619812,
-0.20674137771129608
],
[
-0.8030269742012024,
-0.45796695351600647,
-1.1847211122512817
],
[
-0.4544728100299835,
0.20289655029773712,
1.3450406789779663
],
[
-0.031781405210494995,
0.749538779258728,
-0.35737818479537964
],
[
0.08437331765890121,
-1.0669759511947632,
-0.3616493046283722
],
[
1.2112776041030884,
-1.6980239152908325,
-1.2975293397903442
],
[
0.037386924028396606,
-0.3281709849834442,
-0.16702041029930115
],
[
-0.03925560414791107,
0.5878857970237732,
0.5890346169471741
],
[
1.1927486658096313,
1.3393961191177368,
0.6294044852256775
],
[
0.24779315292835236,
-1.0981032848358154,
0.4026861786842346
],
[
-0.27755674719810486,
-0.3575175404548645,
-0.20145724713802338
],
[
0.6487756967544556,
-0.7008780837059021,
0.8953501582145691
],
[
-0.4170488715171814,
0.4376716911792755,
-0.04478604719042778
],
[
-1.570984125137329,
-1.4630513191223145,
-1.8768070936203003
],
[
0.21093329787254333,
-0.17929022014141083,
0.13073082268238068
],
[
0.908094584941864,
-0.3644405007362366,
-0.14177371561527252
],
[
0.2817527949810028,
1.117634892463684,
-0.17418503761291504
],
[
-0.10221986472606659,
0.2368592768907547,
0.1476980447769165
],
[
-0.25166934728622437,
0.19526807963848114,
-0.41553860902786255
],
[
0.7668243050575256,
1.672008991241455,
2.344609498977661
],
[
2.190077543258667,
-0.3407997190952301,
-0.46415817737579346
],
[
0.7712949514389038,
-0.5000770092010498,
0.26771867275238037
],
[
-0.5322121977806091,
1.129274845123291,
-4.341457366943359
],
[
0.34912392497062683,
0.4371003806591034,
1.848629355430603
],
[
0.6026521921157837,
-1.557477593421936,
2.344691276550293
],
[
-0.1857406049966812,
-0.376260370016098,
0.13443990051746368
],
[
0.8591592907905579,
-0.7523788213729858,
1.7208316326141357
],
[
0.08250824362039566,
0.85255366563797,
0.5360693335533142
],
[
-0.38086265325546265,
-0.2465425729751587,
-0.2624078094959259
],
[
-2.8736181259155273,
-1.9717445373535156,
1.513087511062622
],
[
-0.1589934229850769,
1.5304378271102905,
-0.20276953279972076
],
[
-0.44192585349082947,
0.6337106227874756,
1.2783401012420654
],
[
0.706254243850708,
-1.8412081003189087,
-0.8850441575050354
],
[
-1.0436508655548096,
0.4171609878540039,
-0.7442911863327026
],
[
-0.5366668701171875,
-0.24391232430934906,
0.019443197175860405
],
[
-0.2559744119644165,
-0.22391223907470703,
-0.22311466932296753
],
[
0.5675196051597595,
0.08182895928621292,
-0.7595624923706055
],
[
0.5394580960273743,
0.3688391447067261,
0.6279652118682861
],
[
-0.16448169946670532,
0.7374314665794373,
-0.6969144940376282
],
[
-0.43812164664268494,
-0.5740944147109985,
0.1950320601463318
],
[
-2.2035443782806396,
-1.167575478553772,
0.8283976316452026
],
[
-0.18769977986812592,
0.670694887638092,
-0.5099294781684875
],
[
0.650010883808136,
-0.9838002324104309,
1.4466367959976196
],
[
-0.16208800673484802,
1.7056219577789307,
-0.8685551285743713
],
[
-1.3248282670974731,
-0.28233078122138977,
-0.446890652179718
],
[
-0.5670804381370544,
0.28212612867355347,
-0.18264654278755188
],
[
-0.9451724886894226,
-0.11576700210571289,
0.6594164967536926
],
[
-0.27362295985221863,
0.6234966516494751,
0.1381741762161255
],
[
0.3653002679347992,
0.04797575622797012,
-2.0948715209960938
],
[
1.2921541929244995,
0.8066625595092773,
0.28405702114105225
],
[
-0.6849115490913391,
0.6775643825531006,
-0.5450795292854309
],
[
0.18376290798187256,
-0.14496804773807526,
-0.10166142135858536
],
[
-0.3414687216281891,
0.4621146619319916,
1.4642304182052612
],
[
0.010299324989318848,
-0.07798927277326584,
-0.10869801044464111
],
[
-0.6269892454147339,
0.9021281003952026,
-2.271322250366211
],
[
0.32016611099243164,
1.1989959478378296,
0.19577407836914062
],
[
0.22340571880340576,
0.10508869588375092,
0.17625272274017334
],
[
0.313291996717453,
-0.06079990416765213,
0.7234091758728027
],
[
0.28150442242622375,
-0.38472649455070496,
-1.3002243041992188
],
[
-0.8043968677520752,
-0.8807576298713684,
-0.31391575932502747
]
] |
[] | null | null | null | null | null | null | 4.517385
| 1.326843
| null |
CO_7195722966165419638486076
|
7195722966165419638486076560189791882971884285530423156274960603882164411532690806919655154721663865980281347328646904091238971740231961299624612168564147
|
6609343724897964988308134449339888027509671855283101279980366123534886531962688250007800248753453696042581078359075566776858643204548868191555788423293106
|
[
[
11.918000221252441,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.159000396728516
]
] |
[
[
0.6686879992485046,
9.119170188903809,
1.8768999576568604
],
[
1.6512099504470825,
4.425209999084473,
5.540649890899658
],
[
2.279599905014038,
10.557999610900879,
3.273699998855591
],
[
0.530921995639801,
10.212800025939941,
8.820719718933105
],
[
4.871270179748535,
11.506400108337402,
6.407790184020996
],
[
1.4080100059509277,
3.654129981994629,
8.166279792785645
],
[
0.464942991733551,
2.0112500190734863,
11.437399864196777
],
[
1.2134000062942505,
11.637900352478027,
1.2345800399780273
],
[
10.707099914550781,
9.242199897766113,
4.45734977722168
],
[
4.959099769592285,
0.7122300267219543,
4.052460193634033
],
[
2.149399995803833,
2.2471299171447754,
2.394399881362915
],
[
7.54941987991333,
8.514169692993164,
1.511639952659607
],
[
6.702360153198242,
9.763589859008789,
4.33390998840332
],
[
8.12695026397705,
6.827189922332764,
11.88640022277832
],
[
11.527400016784668,
6.636670112609863,
9.92786979675293
],
[
10.572999954223633,
3.27485990524292,
7.104640007019043
],
[
2.80607008934021,
6.920249938964844,
1.4365500211715698
],
[
11.400300025939941,
8.958709716796875,
7.25147008895874
],
[
5.261229991912842,
6.573770046234131,
12.020700454711914
],
[
2.5634899139404297,
4.771830081939697,
3.1110999584198
],
[
1.0814000368118286,
1.5513999462127686,
5.47298002243042
],
[
4.53380012512207,
2.9806199073791504,
0.45752599835395813
],
[
6.916339874267578,
3.9870901107788086,
1.087499976158142
],
[
10.684800148010254,
12.156999588012695,
11.491999626159668
],
[
11.097000122070312,
0.9546480178833008,
2.5769200325012207
],
[
2.1489200592041016,
10.104100227355957,
10.802200317382812
],
[
10.034199714660645,
10.866800308227539,
9.712900161743164
],
[
4.085969924926758,
0.33430200815200806,
0.3306550085544586
],
[
11.604100227355957,
9.660420417785645,
11.047800064086914
],
[
5.320720195770264,
5.635879993438721,
2.662220001220703
],
[
7.053140163421631,
3.698859930038452,
9.993900299072266
],
[
11.210800170898438,
5.044370174407959,
4.215129852294922
],
[
1.2844500541687012,
7.648890018463135,
4.258049964904785
],
[
8.579819679260254,
9.545829772949219,
11.041299819946289
],
[
9.684260368347168,
5.58814001083374,
7.831029891967773
],
[
3.701129913330078,
2.235100030899048,
5.5788397789001465
],
[
0.20171500742435455,
5.424059867858887,
1.7142599821090698
],
[
10.598199844360352,
7.600279808044434,
0.9620299935340881
],
[
7.7881598472595215,
0.2970069944858551,
4.95320987701416
],
[
5.8365302085876465,
0.8408499956130981,
10.2253999710083
],
[
3.832859992980957,
6.016630172729492,
6.294489860534668
],
[
6.455269813537598,
12.231399536132812,
1.5563600063323975
],
[
7.154850006103516,
6.346469879150391,
9.528240203857422
],
[
9.164750099182129,
7.067080020904541,
4.026199817657471
],
[
4.9859700202941895,
8.778690338134766,
2.7818899154663086
],
[
5.655399799346924,
9.196900367736816,
9.484000205993652
],
[
2.2888600826263428,
4.3554301261901855,
10.474100112915039
],
[
0.14595699310302734,
0.5128750205039978,
8.586409568786621
],
[
5.133190155029297,
4.117650032043457,
8.312179565429688
],
[
10.594799995422363,
3.747070074081421,
10.338800430297852
],
[
1.5468900203704834,
7.113979816436768,
7.635769844055176
],
[
11.585100173950195,
11.580499649047852,
5.232329845428467
],
[
2.5179100036621094,
0.5763599872589111,
10.517900466918945
],
[
2.2414400577545166,
9.990639686584473,
6.10129976272583
],
[
7.254670143127441,
4.170209884643555,
4.369629859924316
],
[
7.253089904785156,
2.724720001220703,
6.919960021972656
],
[
10.009300231933594,
2.444999933242798,
4.429830074310303
],
[
7.973720073699951,
10.09469985961914,
7.35575008392334
],
[
9.466099739074707,
2.902790069580078,
1.7405500411987305
],
[
2.9425699710845947,
7.062139987945557,
10.45740032196045
],
[
8.424759864807129,
0.9240080118179321,
8.986319541931152
],
[
6.256239891052246,
7.823070049285889,
6.037529945373535
],
[
4.851409912109375,
9.654350280761719,
0.1705700010061264
],
[
9.76928997039795,
11.143400192260742,
1.8346199989318848
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.033_set.000_77"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/1228/MD_9148165472354844210901228.json
| null |
{"dipole": [[0.6341806054115295, -0.3153854012489319, 0.17020034790039062], [-0.2924053966999054, -0.06263464689254761, -0.048374276608228683], [0.9577919840812683, 0.48860421776771545, 0.8298528790473938], [1.8679959774017334, 0.45884111523628235, -0.08517139405012131], [0.016277140006422997, -0.3379632830619812, -0.20674137771129608], [-0.8030269742012024, -0.45796695351600647, -1.1847211122512817], [-0.4544728100299835, 0.20289655029773712, 1.3450406789779663], [-0.031781405210494995, 0.749538779258728, -0.35737818479537964], [0.08437331765890121, -1.0669759511947632, -0.3616493046283722], [1.2112776041030884, -1.6980239152908325, -1.2975293397903442], [0.037386924028396606, -0.3281709849834442, -0.16702041029930115], [-0.03925560414791107, 0.5878857970237732, 0.5890346169471741], [1.1927486658096313, 1.3393961191177368, 0.6294044852256775], [0.24779315292835236, -1.0981032848358154, 0.4026861786842346], [-0.27755674719810486, -0.3575175404548645, -0.20145724713802338], [0.6487756967544556, -0.7008780837059021, 0.8953501582145691], [-0.4170488715171814, 0.4376716911792755, -0.04478604719042778], [-1.570984125137329, -1.4630513191223145, -1.8768070936203003], [0.21093329787254333, -0.17929022014141083, 0.13073082268238068], [0.908094584941864, -0.3644405007362366, -0.14177371561527252], [0.2817527949810028, 1.117634892463684, -0.17418503761291504], [-0.10221986472606659, 0.2368592768907547, 0.1476980447769165], [-0.25166934728622437, 0.19526807963848114, -0.41553860902786255], [0.7668243050575256, 1.672008991241455, 2.344609498977661], [2.190077543258667, -0.3407997190952301, -0.46415817737579346], [0.7712949514389038, -0.5000770092010498, 0.26771867275238037], [-0.5322121977806091, 1.129274845123291, -4.341457366943359], [0.34912392497062683, 0.4371003806591034, 1.848629355430603], [0.6026521921157837, -1.557477593421936, 2.344691276550293], [-0.1857406049966812, -0.376260370016098, 0.13443990051746368], [0.8591592907905579, -0.7523788213729858, 1.7208316326141357], [0.08250824362039566, 0.85255366563797, 0.5360693335533142], [-0.38086265325546265, -0.2465425729751587, -0.2624078094959259], [-2.8736181259155273, -1.9717445373535156, 1.513087511062622], [-0.1589934229850769, 1.5304378271102905, -0.20276953279972076], [-0.44192585349082947, 0.6337106227874756, 1.2783401012420654], [0.706254243850708, -1.8412081003189087, -0.8850441575050354], [-1.0436508655548096, 0.4171609878540039, -0.7442911863327026], [-0.5366668701171875, -0.24391232430934906, 0.019443197175860405], [-0.2559744119644165, -0.22391223907470703, -0.22311466932296753], [0.5675196051597595, 0.08182895928621292, -0.7595624923706055], [0.5394580960273743, 0.3688391447067261, 0.6279652118682861], [-0.16448169946670532, 0.7374314665794373, -0.6969144940376282], [-0.43812164664268494, -0.5740944147109985, 0.1950320601463318], [-2.2035443782806396, -1.167575478553772, 0.8283976316452026], [-0.18769977986812592, 0.670694887638092, -0.5099294781684875], [0.650010883808136, -0.9838002324104309, 1.4466367959976196], [-0.16208800673484802, 1.7056219577789307, -0.8685551285743713], [-1.3248282670974731, -0.28233078122138977, -0.446890652179718], [-0.5670804381370544, 0.28212612867355347, -0.18264654278755188], [-0.9451724886894226, -0.11576700210571289, 0.6594164967536926], [-0.27362295985221863, 0.6234966516494751, 0.1381741762161255], [0.3653002679347992, 0.04797575622797012, -2.0948715209960938], [1.2921541929244995, 0.8066625595092773, 0.28405702114105225], [-0.6849115490913391, 0.6775643825531006, -0.5450795292854309], [0.18376290798187256, -0.14496804773807526, -0.10166142135858536], [-0.3414687216281891, 0.4621146619319916, 1.4642304182052612], [0.010299324989318848, -0.07798927277326584, -0.10869801044464111], [-0.6269892454147339, 0.9021281003952026, -2.271322250366211], [0.32016611099243164, 1.1989959478378296, 0.19577407836914062], [0.22340571880340576, 0.10508869588375092, 0.17625272274017334], [0.313291996717453, -0.06079990416765213, 0.7234091758728027], [0.28150442242622375, -0.38472649455070496, -1.3002243041992188], [-0.8043968677520752, -0.8807576298713684, -0.31391575932502747]], "hash": "9148165472354844210901228912038681436558302957593548377742900618657643882648334282095434657459988931306462006443344202076386322124170528386326664037774394", "id": "MD_9148165472354844210901228"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001012806430384617089620
|
10010128064303846170896206046260708305419380546246472060380731948021857831242669460557911678485462321097124274015622720001972155456016199888885685100297931
| 2025-04-17T17:45:49
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,502.500977
|
[
[
-0.38004761934280396,
1.2954837083816528,
0.21919940412044525
],
[
-1.3845036029815674,
-0.6701878905296326,
-2.3842175006866455
],
[
0.09088283777236938,
-0.5654447078704834,
-0.6091036200523376
],
[
-0.47167813777923584,
-0.5313760638237,
0.04335548356175423
],
[
-0.4608476161956787,
-0.4579823911190033,
-0.24851255118846893
],
[
-0.6870100498199463,
-0.6653629541397095,
-0.7651094198226929
],
[
0.04380954056978226,
-0.26559752225875854,
0.7380418181419373
],
[
1.112877368927002,
0.13528168201446533,
0.7729106545448303
],
[
-0.04741577059030533,
-0.24129751324653625,
-1.2983952760696411
],
[
-0.09168297052383423,
-0.0029238585848361254,
0.07973350584506989
],
[
0.4729235768318176,
-0.7080360651016235,
0.34683769941329956
],
[
0.09287338703870773,
0.739345371723175,
-0.39610159397125244
],
[
1.0183075666427612,
0.2508332133293152,
1.4211654663085938
],
[
0.45328137278556824,
-0.10502699017524719,
-0.18567323684692383
],
[
-1.4408848285675049,
0.004963771905750036,
0.10063914954662323
],
[
-0.19579002261161804,
0.28068578243255615,
1.1752676963806152
],
[
0.42686790227890015,
-0.04353340342640877,
-0.14391183853149414
],
[
-0.8728303909301758,
0.5968250632286072,
2.280478000640869
],
[
1.641088843345642,
-0.50667804479599,
1.4724476337432861
],
[
-0.10483056306838989,
0.40537452697753906,
-0.25185343623161316
],
[
1.3945462703704834,
-0.9111300706863403,
2.111445903778076
],
[
0.5956767797470093,
0.5963900089263916,
-0.3767077624797821
],
[
-0.1326766312122345,
2.0064735412597656,
1.0794463157653809
],
[
-0.21534326672554016,
-0.2688587009906769,
-0.2985492944717407
],
[
0.13522100448608398,
0.5487001538276672,
-0.22507230937480927
],
[
-0.1469457447528839,
-1.0473979711532593,
-0.34934762120246887
],
[
-0.739815890789032,
-0.6546763777732849,
-1.3288849592208862
],
[
-0.856377363204956,
0.2750489115715027,
0.8678321838378906
],
[
0.9527639150619507,
-0.15777882933616638,
-0.6624231338500977
],
[
0.13619545102119446,
-0.5880658030509949,
0.225359246134758
],
[
0.19080619513988495,
-0.10370030254125595,
0.48438504338264465
],
[
-1.79127836227417,
1.298080563545227,
-0.1352282017469406
],
[
1.3691494464874268,
0.19678811728954315,
1.4077705144882202
],
[
0.12637485563755035,
0.40189582109451294,
0.4001016914844513
],
[
0.3462514877319336,
2.259011745452881,
-1.7442091703414917
],
[
-0.8372483849525452,
-0.1420673280954361,
0.03220358118414879
],
[
1.6840283870697021,
1.1460131406784058,
0.2618437111377716
],
[
-0.2895489037036896,
0.31292226910591125,
0.5883985161781311
],
[
-0.6479930877685547,
-0.29531896114349365,
0.2808467447757721
],
[
-1.0027127265930176,
-1.2254607677459717,
-1.26909601688385
],
[
0.2554015517234802,
-0.5036770701408386,
-0.11924982070922852
],
[
-0.1973918229341507,
-0.7850817441940308,
1.5039703845977783
],
[
-0.14959706366062164,
-0.39091259241104126,
0.9479189515113831
],
[
0.9443497061729431,
-0.626775324344635,
0.3616539537906647
],
[
-0.5002909302711487,
-0.01558859832584858,
-0.4094656705856323
],
[
0.16281099617481232,
-0.024055240675807,
-0.405043363571167
],
[
0.221574068069458,
0.5545849204063416,
-0.071407251060009
],
[
0.6831899285316467,
-0.1438048779964447,
-0.28025180101394653
],
[
-0.16787555813789368,
0.002887862967327237,
-0.7802351713180542
],
[
-1.0331093072891235,
0.05352882668375969,
0.014733963645994663
],
[
-0.40389305353164673,
0.36731037497520447,
0.5178284049034119
],
[
-1.1362403631210327,
-0.7540176510810852,
-0.3392879068851471
],
[
2.1025843620300293,
0.5557701587677002,
0.874640941619873
],
[
0.5520374178886414,
-0.8452301025390625,
-0.4173450767993927
],
[
0.7027724981307983,
-0.01820855215191841,
-1.1148570775985718
],
[
0.4705016016960144,
-1.8161228895187378,
-0.4765385389328003
],
[
-1.857548475265503,
1.133583426475525,
-0.8636927008628845
],
[
0.014704653061926365,
0.5068045258522034,
-1.4641599655151367
],
[
0.8176822662353516,
-0.7611216306686401,
0.5726350545883179
],
[
-0.6651068329811096,
-0.1570429801940918,
0.3396216332912445
],
[
-0.1902189552783966,
0.2910272777080536,
-0.5865128636360168
],
[
-0.2741803824901581,
-0.3976401388645172,
-0.8926684856414795
],
[
-1.0351245403289795,
0.5544378161430359,
0.2360822856426239
],
[
1.197505235671997,
0.6270637512207031,
-0.8652826547622681
]
] |
[] | null | null | null | null | null | null | 2.874942
| 1.236149
| null |
CO_1151950625356546551744422
|
11519506253565465517444228227807034118935375715908583237919505368094919134794369143382269472890491072069086733364932785546297970170109279271212281897084453
|
702434121809726208594111809500253704893672797553625146238451595255773445470386468201906924921216567235791970141672679292166987411794230845945162842350999
|
[
[
11.779000282287598,
0,
0
],
[
0,
11.784000396728516,
0
],
[
0,
0,
12.164999961853027
]
] |
[
[
1.1778299808502197,
1.413059949874878,
2.8180999755859375
],
[
3.8242499828338623,
3.2599599361419678,
3.3548800945281982
],
[
0.8985400199890137,
6.155759811401367,
8.665599822998047
],
[
5.961919784545898,
1.0302000045776367,
3.8808600902557373
],
[
6.95589017868042,
2.0551300048828125,
0.15206600725650787
],
[
9.436470031738281,
6.046850204467773,
2.691930055618286
],
[
9.195560455322266,
4.843339920043945,
5.09975004196167
],
[
10.6048002243042,
1.8500900268554688,
4.398920059204102
],
[
1.3937100172042847,
4.78656005859375,
2.8541600704193115
],
[
5.044990062713623,
10.14050006866455,
1.5229599475860596
],
[
1.4256600141525269,
10.64210033416748,
5.9773101806640625
],
[
4.240429878234863,
7.367090225219727,
4.737770080566406
],
[
7.658289909362793,
7.574570178985596,
11.950599670410156
],
[
10.529600143432617,
11.750399589538574,
1.8004399538040161
],
[
8.356980323791504,
10.771900177001953,
3.941459894180298
],
[
10.266200065612793,
7.564770221710205,
4.482150077819824
],
[
0.8697670102119446,
2.0701100826263428,
8.516559600830078
],
[
4.093170166015625,
3.6754000186920166,
5.689780235290527
],
[
1.3956600427627563,
4.145520210266113,
11.69159984588623
],
[
3.961549997329712,
1.3617500066757202,
9.909299850463867
],
[
8.076569557189941,
2.404680013656616,
5.133299827575684
],
[
8.848770141601562,
4.626279830932617,
8.209810256958008
],
[
6.259190082550049,
5.030099868774414,
9.311840057373047
],
[
10.81820011138916,
0.26282799243927,
11.279899597167969
],
[
2.057529926300049,
7.852230072021484,
7.204699993133545
],
[
4.6332597732543945,
10.515999794006348,
7.428989887237549
],
[
1.9291599988937378,
10.032500267028809,
11.895500183105469
],
[
5.361199855804443,
7.417640209197998,
11.083800315856934
],
[
7.46658992767334,
8.552510261535645,
5.891540050506592
],
[
10.942899703979492,
10.80780029296875,
7.599880218505859
],
[
7.089280128479004,
11.334199905395508,
10.394499778747559
],
[
-0.029054999351501465,
5.753230094909668,
10.905599594116211
],
[
4.208769798278809,
1.3976900577545166,
0.9971380233764648
],
[
1.9975500106811523,
5.709519863128662,
5.309730052947998
],
[
6.25186014175415,
3.8845999240875244,
4.248799800872803
],
[
2.2337698936462402,
1.4058799743652344,
5.6689300537109375
],
[
10.751999855041504,
3.4529199600219727,
1.7860499620437622
],
[
7.308619976043701,
4.869170188903809,
0.6970080137252808
],
[
11.498000144958496,
3.9862000942230225,
6.46796989440918
],
[
8.484379768371582,
1.8675099611282349,
2.5600600242614746
],
[
3.7529799938201904,
7.512959957122803,
1.8746999502182007
],
[
2.066580057144165,
10.876299858093262,
2.1139800548553467
],
[
4.269839763641357,
10.330900192260742,
4.489319801330566
],
[
0.7013610005378723,
7.620349884033203,
2.64808988571167
],
[
10.458700180053711,
7.849430084228516,
0.6868209838867188
],
[
7.786759853363037,
10.43809986114502,
0.9447159767150879
],
[
10.856300354003906,
10.220100402832031,
4.343019962310791
],
[
6.633999824523926,
7.850590229034424,
3.262089967727661
],
[
4.962550163269043,
1.344499945640564,
7.098959922790527
],
[
3.227400064468384,
4.029940128326416,
8.47500991821289
],
[
4.581620216369629,
3.93107008934021,
11.276900291442871
],
[
1.551010012626648,
1.5333800315856934,
11.507399559020996
],
[
9.155879974365234,
0.782820999622345,
8.842809677124023
],
[
6.411250114440918,
6.1521100997924805,
6.470260143280029
],
[
9.249409675598145,
3.5695700645446777,
11.275099754333496
],
[
6.900469779968262,
2.7561099529266357,
8.785499572753906
],
[
4.751460075378418,
7.165559768676758,
8.499300003051758
],
[
1.8444900512695312,
10.93019962310791,
8.965109825134277
],
[
4.425039768218994,
10.431699752807617,
10.769499778747559
],
[
2.469089984893799,
7.17519998550415,
10.957599639892578
],
[
10.440999984741211,
7.5589799880981445,
7.39192008972168
],
[
7.488619804382324,
10.918100357055664,
7.156310081481934
],
[
11.40149974822998,
9.238829612731934,
10.097599983215332
],
[
7.48160982131958,
8.57306957244873,
9.594840049743652
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.013_set.000_98"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4674/MD_9111574243299128283224674.json
| null |
{"dipole": [[-0.38004761934280396, 1.2954837083816528, 0.21919940412044525], [-1.3845036029815674, -0.6701878905296326, -2.3842175006866455], [0.09088283777236938, -0.5654447078704834, -0.6091036200523376], [-0.47167813777923584, -0.5313760638237, 0.04335548356175423], [-0.4608476161956787, -0.4579823911190033, -0.24851255118846893], [-0.6870100498199463, -0.6653629541397095, -0.7651094198226929], [0.04380954056978226, -0.26559752225875854, 0.7380418181419373], [1.112877368927002, 0.13528168201446533, 0.7729106545448303], [-0.04741577059030533, -0.24129751324653625, -1.2983952760696411], [-0.09168297052383423, -0.0029238585848361254, 0.07973350584506989], [0.4729235768318176, -0.7080360651016235, 0.34683769941329956], [0.09287338703870773, 0.739345371723175, -0.39610159397125244], [1.0183075666427612, 0.2508332133293152, 1.4211654663085938], [0.45328137278556824, -0.10502699017524719, -0.18567323684692383], [-1.4408848285675049, 0.004963771905750036, 0.10063914954662323], [-0.19579002261161804, 0.28068578243255615, 1.1752676963806152], [0.42686790227890015, -0.04353340342640877, -0.14391183853149414], [-0.8728303909301758, 0.5968250632286072, 2.280478000640869], [1.641088843345642, -0.50667804479599, 1.4724476337432861], [-0.10483056306838989, 0.40537452697753906, -0.25185343623161316], [1.3945462703704834, -0.9111300706863403, 2.111445903778076], [0.5956767797470093, 0.5963900089263916, -0.3767077624797821], [-0.1326766312122345, 2.0064735412597656, 1.0794463157653809], [-0.21534326672554016, -0.2688587009906769, -0.2985492944717407], [0.13522100448608398, 0.5487001538276672, -0.22507230937480927], [-0.1469457447528839, -1.0473979711532593, -0.34934762120246887], [-0.739815890789032, -0.6546763777732849, -1.3288849592208862], [-0.856377363204956, 0.2750489115715027, 0.8678321838378906], [0.9527639150619507, -0.15777882933616638, -0.6624231338500977], [0.13619545102119446, -0.5880658030509949, 0.225359246134758], [0.19080619513988495, -0.10370030254125595, 0.48438504338264465], [-1.79127836227417, 1.298080563545227, -0.1352282017469406], [1.3691494464874268, 0.19678811728954315, 1.4077705144882202], [0.12637485563755035, 0.40189582109451294, 0.4001016914844513], [0.3462514877319336, 2.259011745452881, -1.7442091703414917], [-0.8372483849525452, -0.1420673280954361, 0.03220358118414879], [1.6840283870697021, 1.1460131406784058, 0.2618437111377716], [-0.2895489037036896, 0.31292226910591125, 0.5883985161781311], [-0.6479930877685547, -0.29531896114349365, 0.2808467447757721], [-1.0027127265930176, -1.2254607677459717, -1.26909601688385], [0.2554015517234802, -0.5036770701408386, -0.11924982070922852], [-0.1973918229341507, -0.7850817441940308, 1.5039703845977783], [-0.14959706366062164, -0.39091259241104126, 0.9479189515113831], [0.9443497061729431, -0.626775324344635, 0.3616539537906647], [-0.5002909302711487, -0.01558859832584858, -0.4094656705856323], [0.16281099617481232, -0.024055240675807, -0.405043363571167], [0.221574068069458, 0.5545849204063416, -0.071407251060009], [0.6831899285316467, -0.1438048779964447, -0.28025180101394653], [-0.16787555813789368, 0.002887862967327237, -0.7802351713180542], [-1.0331093072891235, 0.05352882668375969, 0.014733963645994663], [-0.40389305353164673, 0.36731037497520447, 0.5178284049034119], [-1.1362403631210327, -0.7540176510810852, -0.3392879068851471], [2.1025843620300293, 0.5557701587677002, 0.874640941619873], [0.5520374178886414, -0.8452301025390625, -0.4173450767993927], [0.7027724981307983, -0.01820855215191841, -1.1148570775985718], [0.4705016016960144, -1.8161228895187378, -0.4765385389328003], [-1.857548475265503, 1.133583426475525, -0.8636927008628845], [0.014704653061926365, 0.5068045258522034, -1.4641599655151367], [0.8176822662353516, -0.7611216306686401, 0.5726350545883179], [-0.6651068329811096, -0.1570429801940918, 0.3396216332912445], [-0.1902189552783966, 0.2910272777080536, -0.5865128636360168], [-0.2741803824901581, -0.3976401388645172, -0.8926684856414795], [-1.0351245403289795, 0.5544378161430359, 0.2360822856426239], [1.197505235671997, 0.6270637512207031, -0.8652826547622681]], "hash": "9111574243299128283224674842583616966197816867863668239984085108116936100431546051098167344167710695134160129966063609108319378728659259842905064034599", "id": "MD_9111574243299128283224674"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001161137454410412162418
|
10011611374544104121624188131255402701033881981450658315968956307463872455291920819045039060667999462702280454395674223038619119434979843699538814812992950
| 2025-04-16T18:36:58
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,499.735352
|
[
[
0.41849178075790405,
0.4261680543422699,
-0.9770340919494629
],
[
-1.4397879838943481,
1.5731803178787231,
-0.21378980576992035
],
[
0.14303766191005707,
0.293199360370636,
-0.4301990270614624
],
[
0.9703657031059265,
-2.0522067546844482,
-0.8712229132652283
],
[
0.5061941742897034,
-1.1284196376800537,
-0.16163085401058197
],
[
1.2486449480056763,
-2.8375213146209717,
-0.7885943651199341
],
[
-0.5299043655395508,
-0.17232149839401245,
0.04594149813055992
],
[
0.44221481680870056,
0.5405996441841125,
0.20340511202812195
],
[
0.5113646388053894,
-1.3618557453155518,
0.8382675647735596
],
[
-0.9393499493598938,
1.4368748664855957,
0.13756996393203735
],
[
0.7402267456054688,
-0.1862378567457199,
-0.020510204136371613
],
[
-0.46272245049476624,
0.12688393890857697,
0.967272162437439
],
[
-2.4473373889923096,
-0.4021560251712799,
0.40462273359298706
],
[
0.45226937532424927,
-0.5805710554122925,
-1.6066797971725464
],
[
-0.255821168422699,
0.5514106154441833,
-0.630327045917511
],
[
-0.6214582324028015,
0.5725574493408203,
0.7645108103752136
],
[
0.25623202323913574,
-0.16557905077934265,
0.24076016247272491
],
[
-0.07338082790374756,
0.015091861598193645,
0.8472360968589783
],
[
0.8289668560028076,
-0.27765393257141113,
0.6581977605819702
],
[
-0.4921698272228241,
-0.03483227640390396,
0.9755135774612427
],
[
-0.6396210193634033,
0.6432992815971375,
-2.455294609069824
],
[
0.6796515583992004,
-0.7705585956573486,
-0.3601410984992981
],
[
1.7180887460708618,
-1.239851713180542,
-2.04586124420166
],
[
0.584276020526886,
0.3071681559085846,
-0.4346820116043091
],
[
0.007268508430570364,
-1.1445826292037964,
-0.3274773061275482
],
[
0.29322710633277893,
0.15240316092967987,
-0.3572244346141815
],
[
-0.2967824339866638,
-0.24177059531211853,
0.3030188977718353
],
[
-0.3077034652233124,
0.4615757465362549,
0.4802018404006958
],
[
0.4191448390483856,
0.3131968677043915,
0.37062451243400574
],
[
1.3540915250778198,
2.031648635864258,
3.4137940406799316
],
[
0.046570390462875366,
-1.9276351928710938,
2.3039891719818115
],
[
-0.2775809168815613,
-0.6373070478439331,
-0.0948968455195427
],
[
-0.17135527729988098,
0.766843855381012,
0.35607877373695374
],
[
-1.1209454536437988,
0.8870259523391724,
1.3966490030288696
],
[
2.869137763977051,
-1.0422979593276978,
0.5492920279502869
],
[
1.3491920232772827,
-0.22714771330356598,
1.0568153858184814
],
[
-0.6938579678535461,
0.24653176963329315,
-0.819049060344696
],
[
-1.1688106060028076,
0.953742504119873,
-0.8629156947135925
],
[
0.37256723642349243,
0.025440551340579987,
-0.32328280806541443
],
[
-0.40202027559280396,
-0.3023797273635864,
-0.7144776582717896
],
[
0.6528236865997314,
1.6547367572784424,
-1.1605265140533447
],
[
0.6147924065589905,
0.8890432715415955,
-0.1598413735628128
],
[
-1.2013150453567505,
-0.813729465007782,
0.057749032974243164
],
[
0.7114731073379517,
-1.5639022588729858,
0.45473712682724
],
[
0.184780552983284,
1.1449373960494995,
0.2472943514585495
],
[
0.21315525472164154,
0.5915907621383667,
0.17965325713157654
],
[
-0.42627039551734924,
-0.5594211220741272,
-0.47278061509132385
],
[
-0.9735662341117859,
-0.25806933641433716,
-0.1449114829301834
],
[
0.015841595828533173,
0.24952761828899384,
-0.8884102702140808
],
[
-0.829474925994873,
-0.11119507253170013,
-0.20967191457748413
],
[
-0.02466253563761711,
-0.25262272357940674,
0.02486565336585045
],
[
-0.7615134716033936,
0.6386265158653259,
0.5960496068000793
],
[
0.04304540902376175,
3.3225553035736084,
0.4675643742084503
],
[
0.9037448167800903,
-1.054789423942566,
-0.20049719512462616
],
[
-0.4963267743587494,
0.23783938586711884,
-0.341154009103775
],
[
-0.08135690540075302,
-0.7885311245918274,
0.11635269969701767
],
[
-0.3094497621059418,
1.0897167921066284,
-0.3905109763145447
],
[
-0.7062737941741943,
0.1591939628124237,
0.7511811852455139
],
[
-0.8038497567176819,
-0.427817165851593,
0.15354834496974945
],
[
0.8645293116569519,
0.6633975505828857,
1.1590722799301147
],
[
-0.03952042758464813,
1.0063549280166626,
0.6192450523376465
],
[
-1.804503083229065,
-1.154566764831543,
-2.418391466140747
],
[
1.3858693838119507,
0.16414128243923187,
-0.027010980993509293
],
[
-1.002388834953308,
-0.4190954566001892,
-0.23194898664951324
]
] |
[] | null | null | null | null | null | null | 4.197041
| 1.39026
| null |
CO_2740331323620100944470925
|
2740331323620100944470925477104829346520459496442435020765975115339900616609946173419182739983795894191981922717240837068245461857061710982551904886415282
|
152414785386747244800161590757762302704030055858904421034180027251305313173354394117782230757172295687090075259113871306848833239236876085538053623875376
|
[
[
12.324999809265137,
0,
0
],
[
0,
11.960000038146973,
0
],
[
0,
0,
11.845999717712402
]
] |
[
[
11.188300132751465,
6.130559921264648,
11.604399681091309
],
[
2.887969970703125,
7.573609828948975,
0.6445779800415039
],
[
1.0626100301742554,
6.410510063171387,
5.390679836273193
],
[
10.798600196838379,
3.031049966812134,
3.0278100967407227
],
[
10.128100395202637,
1.8856099843978882,
0.7043160200119019
],
[
7.403220176696777,
8.432829856872559,
7.410379886627197
],
[
5.644529819488525,
2.6504499912261963,
4.521749973297119
],
[
8.452280044555664,
0.31742799282073975,
6.171889781951904
],
[
1.9728599786758423,
5.304749965667725,
0.872484028339386
],
[
2.8343300819396973,
1.2836500406265259,
0.4399679899215698
],
[
12.021900177001953,
3.295419931411743,
11.387499809265137
],
[
3.350670099258423,
7.3366899490356445,
6.5208001136779785
],
[
0.975259006023407,
4.500219821929932,
6.843160152435303
],
[
7.030159950256348,
9.620940208435059,
3.5890300273895264
],
[
5.328549861907959,
2.8388400077819824,
9.888290405273438
],
[
0.7506639957427979,
3.350450038909912,
4.259980201721191
],
[
8.797430038452148,
7.863019943237305,
4.692080020904541
],
[
4.924890041351318,
7.929649829864502,
2.95986008644104
],
[
8.150349617004395,
6.247920036315918,
8.373990058898926
],
[
7.386250019073486,
3.270289897918701,
2.0722100734710693
],
[
9.843420028686523,
10.224599838256836,
5.885900020599365
],
[
5.196579933166504,
5.868659973144531,
7.329339981079102
],
[
6.4440598487854,
5.154950141906738,
10.965900421142578
],
[
9.174519538879395,
10.657899856567383,
11.75730037689209
],
[
2.2888801097869873,
11.42140007019043,
9.952949523925781
],
[
8.183170318603516,
1.7182300090789795,
10.257699966430664
],
[
7.203869819641113,
0.7580959796905518,
0.8944129943847656
],
[
10.508099555969238,
5.826119899749756,
6.8516998291015625
],
[
0.4427169859409332,
7.233860015869141,
8.115059852600098
],
[
7.106949806213379,
10.552599906921387,
8.229740142822266
],
[
10.544599533081055,
9.05823040008545,
7.711569786071777
],
[
2.370419979095459,
8.753270149230957,
10.073599815368652
],
[
4.951550006866455,
2.9422500133514404,
0.758575975894928
],
[
9.524359703063965,
4.488379955291748,
4.554769992828369
],
[
3.2654900550842285,
3.786139965057373,
6.885940074920654
],
[
0.30939701199531555,
10.4552001953125,
6.811240196228027
],
[
0.2964029908180237,
0.365337997674942,
1.3599599599838257
],
[
9.067219734191895,
4.311450004577637,
0.3364349901676178
],
[
3.458199977874756,
4.916110038757324,
3.7455599308013916
],
[
5.402329921722412,
0.16950100660324097,
3.2422499656677246
],
[
2.61365008354187,
8.595549583435059,
4.4786601066589355
],
[
12.265700340270996,
11.32610034942627,
4.112969875335693
],
[
3.3292500972747803,
11.473600387573242,
7.306079864501953
],
[
3.0731000900268555,
10.787500381469727,
0.9277740120887756
],
[
12.005999565124512,
5.299769878387451,
2.190999984741211
],
[
8.665800094604492,
0.7196419835090637,
3.4097299575805664
],
[
10.03320026397705,
10.183099746704102,
2.4900500774383545
],
[
11.730899810791016,
8.049489974975586,
4.104879856109619
],
[
2.0769200325012207,
5.698550224304199,
10.114999771118164
],
[
11.395099639892578,
3.8410799503326416,
8.807160377502441
],
[
5.793499946594238,
0.13677099347114563,
10.31659984588623
],
[
9.991729736328125,
11.581899642944336,
8.76980972290039
],
[
5.6935200691223145,
0.8434230089187622,
6.88060998916626
],
[
2.5612800121307373,
1.6218500137329102,
3.7923500537872314
],
[
0.148048996925354,
1.5843100547790527,
6.804850101470947
],
[
7.594399929046631,
3.725909948348999,
7.813819885253906
],
[
6.5472002029418945,
5.328780174255371,
4.595660209655762
],
[
5.2631402015686035,
8.082710266113281,
9.044870376586914
],
[
6.7677998542785645,
9.817190170288086,
0.6808990240097046
],
[
5.136229991912842,
6.526569843292236,
0.6516349911689758
],
[
1.9788399934768677,
1.940250039100647,
9.498250007629395
],
[
6.148270130157471,
10.237199783325195,
5.954520225524902
],
[
11.823699951171875,
8.944689750671387,
10.865400314331055
],
[
9.101119995117188,
7.910099983215332,
11.066699981689453
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.014_set.000_23"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3253/MD_6009018708930158190973253.json
| null |
{"dipole": [[0.41849178075790405, 0.4261680543422699, -0.9770340919494629], [-1.4397879838943481, 1.5731803178787231, -0.21378980576992035], [0.14303766191005707, 0.293199360370636, -0.4301990270614624], [0.9703657031059265, -2.0522067546844482, -0.8712229132652283], [0.5061941742897034, -1.1284196376800537, -0.16163085401058197], [1.2486449480056763, -2.8375213146209717, -0.7885943651199341], [-0.5299043655395508, -0.17232149839401245, 0.04594149813055992], [0.44221481680870056, 0.5405996441841125, 0.20340511202812195], [0.5113646388053894, -1.3618557453155518, 0.8382675647735596], [-0.9393499493598938, 1.4368748664855957, 0.13756996393203735], [0.7402267456054688, -0.1862378567457199, -0.020510204136371613], [-0.46272245049476624, 0.12688393890857697, 0.967272162437439], [-2.4473373889923096, -0.4021560251712799, 0.40462273359298706], [0.45226937532424927, -0.5805710554122925, -1.6066797971725464], [-0.255821168422699, 0.5514106154441833, -0.630327045917511], [-0.6214582324028015, 0.5725574493408203, 0.7645108103752136], [0.25623202323913574, -0.16557905077934265, 0.24076016247272491], [-0.07338082790374756, 0.015091861598193645, 0.8472360968589783], [0.8289668560028076, -0.27765393257141113, 0.6581977605819702], [-0.4921698272228241, -0.03483227640390396, 0.9755135774612427], [-0.6396210193634033, 0.6432992815971375, -2.455294609069824], [0.6796515583992004, -0.7705585956573486, -0.3601410984992981], [1.7180887460708618, -1.239851713180542, -2.04586124420166], [0.584276020526886, 0.3071681559085846, -0.4346820116043091], [0.007268508430570364, -1.1445826292037964, -0.3274773061275482], [0.29322710633277893, 0.15240316092967987, -0.3572244346141815], [-0.2967824339866638, -0.24177059531211853, 0.3030188977718353], [-0.3077034652233124, 0.4615757465362549, 0.4802018404006958], [0.4191448390483856, 0.3131968677043915, 0.37062451243400574], [1.3540915250778198, 2.031648635864258, 3.4137940406799316], [0.046570390462875366, -1.9276351928710938, 2.3039891719818115], [-0.2775809168815613, -0.6373070478439331, -0.0948968455195427], [-0.17135527729988098, 0.766843855381012, 0.35607877373695374], [-1.1209454536437988, 0.8870259523391724, 1.3966490030288696], [2.869137763977051, -1.0422979593276978, 0.5492920279502869], [1.3491920232772827, -0.22714771330356598, 1.0568153858184814], [-0.6938579678535461, 0.24653176963329315, -0.819049060344696], [-1.1688106060028076, 0.953742504119873, -0.8629156947135925], [0.37256723642349243, 0.025440551340579987, -0.32328280806541443], [-0.40202027559280396, -0.3023797273635864, -0.7144776582717896], [0.6528236865997314, 1.6547367572784424, -1.1605265140533447], [0.6147924065589905, 0.8890432715415955, -0.1598413735628128], [-1.2013150453567505, -0.813729465007782, 0.057749032974243164], [0.7114731073379517, -1.5639022588729858, 0.45473712682724], [0.184780552983284, 1.1449373960494995, 0.2472943514585495], [0.21315525472164154, 0.5915907621383667, 0.17965325713157654], [-0.42627039551734924, -0.5594211220741272, -0.47278061509132385], [-0.9735662341117859, -0.25806933641433716, -0.1449114829301834], [0.015841595828533173, 0.24952761828899384, -0.8884102702140808], [-0.829474925994873, -0.11119507253170013, -0.20967191457748413], [-0.02466253563761711, -0.25262272357940674, 0.02486565336585045], [-0.7615134716033936, 0.6386265158653259, 0.5960496068000793], [0.04304540902376175, 3.3225553035736084, 0.4675643742084503], [0.9037448167800903, -1.054789423942566, -0.20049719512462616], [-0.4963267743587494, 0.23783938586711884, -0.341154009103775], [-0.08135690540075302, -0.7885311245918274, 0.11635269969701767], [-0.3094497621059418, 1.0897167921066284, -0.3905109763145447], [-0.7062737941741943, 0.1591939628124237, 0.7511811852455139], [-0.8038497567176819, -0.427817165851593, 0.15354834496974945], [0.8645293116569519, 0.6633975505828857, 1.1590722799301147], [-0.03952042758464813, 1.0063549280166626, 0.6192450523376465], [-1.804503083229065, -1.154566764831543, -2.418391466140747], [1.3858693838119507, 0.16414128243923187, -0.027010980993509293], [-1.002388834953308, -0.4190954566001892, -0.23194898664951324]], "hash": "6009018708930158190973253333100713767457999155043896155022572721041215046355954082780709847658173537950153517180466978692081652502711664784347097086857087", "id": "MD_6009018708930158190973253"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1001552884002208715713519
|
10015528840022087157135194264743455573897140424252814474795205023196536165874463744396337105251483151837488296254121801729584968617988922054101610921343548
| 2025-04-16T21:43:25
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,490.889648
|
[
[
1.0163981914520264,
-0.778028130531311,
0.8536006212234497
],
[
-1.2945905923843384,
-0.16087289154529572,
0.24387581646442413
],
[
-0.6371193528175354,
-0.3365676999092102,
0.36734431982040405
],
[
3.883734703063965,
-0.9311188459396362,
-0.8688055872917175
],
[
-1.7575172185897827,
-0.8265664577484131,
0.530228316783905
],
[
0.2681387960910797,
0.5164410471916199,
-0.30744943022727966
],
[
-0.03537632152438164,
0.43728139996528625,
0.036002129316329956
],
[
-0.7174108028411865,
0.7147831320762634,
-0.7079357504844666
],
[
0.5119709372520447,
-1.616281270980835,
1.2622917890548706
],
[
0.6134040355682373,
0.08447359502315521,
-0.017171883955597878
],
[
1.0668443441390991,
1.4236619472503662,
2.060704231262207
],
[
0.7645000219345093,
0.7636952996253967,
-0.2635992765426636
],
[
1.463096022605896,
-0.9671461582183838,
-1.5865377187728882
],
[
0.5035860538482666,
0.19999222457408905,
0.6507920026779175
],
[
-0.34301191568374634,
-0.8364518284797668,
-0.513972282409668
],
[
0.21764233708381653,
-0.13826878368854523,
-0.8993415236473083
],
[
0.34096428751945496,
-0.38725391030311584,
1.1496219635009766
],
[
2.6704084873199463,
-0.5902636051177979,
-2.6603357791900635
],
[
-0.4761004149913788,
0.3929170072078705,
1.4761927127838135
],
[
-1.0693984031677246,
-1.7167800664901733,
0.1579114943742752
],
[
-0.20755796134471893,
1.0070650577545166,
-0.4693065583705902
],
[
0.42652183771133423,
0.26421016454696655,
0.6537683010101318
],
[
0.40991097688674927,
0.3791009187698364,
0.19157958030700684
],
[
-0.3873109817504883,
-0.44579124450683594,
-0.7520749568939209
],
[
-0.2833499610424042,
3.5693488121032715,
0.27243563532829285
],
[
0.15180666744709015,
-0.5120028257369995,
-0.774162769317627
],
[
-0.3243086636066437,
-0.6178324818611145,
0.7382778525352478
],
[
-0.042338356375694275,
-0.061738356947898865,
0.1252949982881546
],
[
0.22718164324760437,
-0.8432580828666687,
2.9597203731536865
],
[
0.6416414380073547,
0.14447593688964844,
-0.6864114999771118
],
[
-0.09767569601535797,
0.8022598028182983,
-1.5766462087631226
],
[
-3.4263744354248047,
-0.9178915619850159,
-0.5447350144386292
],
[
-1.574404239654541,
-1.486424207687378,
-1.0577548742294312
],
[
-0.7339712977409363,
-0.12638668715953827,
-0.1558268517255783
],
[
1.1969709396362305,
0.0719003826379776,
0.49060454964637756
],
[
-0.9520260095596313,
1.5017638206481934,
0.6796243190765381
],
[
-0.018933603540062904,
0.10948733985424042,
-1.570313572883606
],
[
-0.22793549299240112,
0.5941315293312073,
-0.4318065047264099
],
[
0.6603307723999023,
-0.16427189111709595,
0.06571585685014725
],
[
-0.8123467564582825,
-2.1503689289093018,
1.9375386238098145
],
[
1.259613275527954,
1.4123953580856323,
-2.2126805782318115
],
[
4.318912029266357,
-4.809532165527344,
-0.40602192282676697
],
[
1.28609299659729,
0.12447995692491531,
-1.0327118635177612
],
[
-5.395313739776611,
5.095519542694092,
-0.9239110350608826
],
[
-2.0646204948425293,
-0.033217623829841614,
-0.4026373326778412
],
[
-0.2945651113986969,
0.1930600255727768,
0.9613791704177856
],
[
-2.2650415897369385,
1.4144877195358276,
-0.9859013557434082
],
[
-0.6980879306793213,
0.17296171188354492,
0.623214840888977
],
[
0.6078149676322937,
0.7580872178077698,
2.18999981880188
],
[
1.6967295408248901,
-0.04375554621219635,
-0.29816877841949463
],
[
-0.7959426045417786,
-0.7244093418121338,
-0.7267645001411438
],
[
-0.4555393159389496,
-0.23730356991291046,
0.054669879376888275
],
[
0.33533716201782227,
0.4306325316429138,
-1.7525708675384521
],
[
-0.47297346591949463,
0.6533990502357483,
0.841592013835907
],
[
0.5934178233146667,
-0.8449956178665161,
0.8869447112083435
],
[
0.5230328440666199,
0.39166849851608276,
0.4218429625034332
],
[
0.9210848808288574,
-0.22650699317455292,
-0.37084922194480896
],
[
-1.4514164924621582,
-0.17925885319709778,
0.2925678789615631
],
[
-0.5675473809242249,
-0.47149455547332764,
0.12968386709690094
],
[
-0.4860464930534363,
0.969468891620636,
0.5616276860237122
],
[
0.9136260747909546,
-0.8335171937942505,
-0.4760417938232422
],
[
-0.5177898406982422,
0.4741895794868469,
-0.22786709666252136
],
[
-0.4339379370212555,
-0.5307626128196716,
0.9637168049812317
],
[
1.827588438987732,
0.47844836115837097,
0.829663097858429
]
] |
[] | null | null | null | null | null | null | 7.478458
| 1.716776
| null |
CO_1133006101972497957218701
|
11330061019724979572187014697558261835303899002007469758298142444961555836770316647788396315636645137517138423648448626207334813996563903046641907562003690
|
6892406911361383867146852897843396203636642192695485315161127573467123153994708146162703440033915754152134209605266906331404176116457982158373829564380641
|
[
[
11.722000122070312,
0,
0
],
[
0,
11.89799976348877,
0
],
[
0,
0,
11.864999771118164
]
] |
[
[
8.685680389404297,
6.107250213623047,
7.9087300300598145
],
[
4.695580005645752,
4.57056999206543,
10.124199867248535
],
[
3.4052600860595703,
8.624990463256836,
3.824090003967285
],
[
7.407989978790283,
3.9903900623321533,
7.59089994430542
],
[
10.0378999710083,
10.888799667358398,
7.811610221862793
],
[
7.070779800415039,
8.968270301818848,
6.276700019836426
],
[
7.37175989151001,
10.956100463867188,
8.372440338134766
],
[
7.7317399978637695,
11.94909954071045,
3.364609956741333
],
[
1.4379199743270874,
2.1610100269317627,
2.0737600326538086
],
[
4.793680191040039,
7.75970983505249,
10.799500465393066
],
[
0.46250998973846436,
-0.27947500348091125,
8.068360328674316
],
[
2.8276500701904297,
10.935500144958496,
2.9999499320983887
],
[
1.9151999950408936,
10.300299644470215,
6.7660698890686035
],
[
1.088629961013794,
2.6064798831939697,
4.53095006942749
],
[
6.85122013092041,
5.636439800262451,
10.839500427246094
],
[
7.517409801483154,
9.277029991149902,
11.264800071716309
],
[
2.176650047302246,
5.920149803161621,
6.968180179595947
],
[
11.062700271606445,
8.579310417175293,
0.9205530285835266
],
[
8.023639678955078,
7.169370174407959,
0.43049800395965576
],
[
2.027129888534546,
12.044699668884277,
0.337693989276886
],
[
4.437300205230713,
0.18379400670528412,
8.200400352478027
],
[
1.1528300046920776,
9.510740280151367,
9.82155990600586
],
[
2.3216700553894043,
0.07378000020980835,
9.613059997558594
],
[
6.8373799324035645,
6.273240089416504,
2.745680093765259
],
[
1.6694999933242798,
6.185180187225342,
2.3007500171661377
],
[
10.390399932861328,
11.212200164794922,
11.236000061035156
],
[
5.384419918060303,
10.51140022277832,
9.852869987487793
],
[
2.2974700927734375,
2.233109951019287,
7.727180004119873
],
[
11.558500289916992,
3.5023601055145264,
10.079299926757812
],
[
0.2616710066795349,
0.4061239957809448,
5.685520172119141
],
[
2.343679904937744,
2.4604101181030273,
10.755499839782715
],
[
5.298180103302002,
3.8661398887634277,
8.040800094604492
],
[
0.9153569936752319,
4.362639904022217,
0.9863219857215881
],
[
3.70592999458313,
8.8131103515625,
8.220499992370605
],
[
0.29673200845718384,
10.32919979095459,
2.7454099655151367
],
[
6.28548002243042,
11.128700256347656,
0.5600259900093079
],
[
10.723600387573242,
4.4108099937438965,
5.025700092315674
],
[
9.919249534606934,
1.6496599912643433,
7.718029975891113
],
[
-0.10296700149774551,
7.247990131378174,
9.042710304260254
],
[
9.54308032989502,
7.766769886016846,
2.716370105743408
],
[
11.4931001663208,
4.075540065765381,
7.742489814758301
],
[
0.5230609774589539,
7.703740119934082,
5.777339935302734
],
[
6.647449970245361,
3.205090045928955,
4.285940170288086
],
[
10.688199996948242,
9.476619720458984,
5.630270004272461
],
[
5.755239963531494,
6.762519836425781,
5.221220016479492
],
[
7.367660045623779,
0.3025670051574707,
5.878910064697266
],
[
9.392239570617676,
10.443900108337402,
1.8488399982452393
],
[
7.746729850769043,
1.715090036392212,
9.536640167236328
],
[
4.298550128936768,
5.184569835662842,
0.7202699780464172
],
[
8.37936019897461,
6.284200191497803,
5.314909934997559
],
[
10.892399787902832,
1.6782900094985962,
0.6016619801521301
],
[
7.525509834289551,
2.6157400608062744,
1.070289969444275
],
[
1.9075700044631958,
6.116879940032959,
10.83899974822998
],
[
9.627840042114258,
4.3191399574279785,
1.933940052986145
],
[
3.014970064163208,
5.759190082550049,
4.314219951629639
],
[
8.928509712219238,
8.653840065002441,
8.887470245361328
],
[
5.748549938201904,
9.594869613647461,
3.274709939956665
],
[
4.3338398933410645,
3.1997599601745605,
5.661230087280273
],
[
4.107759952545166,
-0.03663700073957443,
5.390560150146484
],
[
2.7723300457000732,
8.732680320739746,
0.367247998714447
],
[
9.575480461120605,
5.595069885253906,
10.884200096130371
],
[
10.247599601745605,
1.296720027923584,
3.914220094680786
],
[
6.215720176696777,
7.087759971618652,
8.16234016418457
],
[
3.9495298862457275,
1.7784700393676758,
0.9100760221481323
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.035_set.000_6"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/4412/MD_1025253960163214957634412.json
| null |
{"dipole": [[1.0163981914520264, -0.778028130531311, 0.8536006212234497], [-1.2945905923843384, -0.16087289154529572, 0.24387581646442413], [-0.6371193528175354, -0.3365676999092102, 0.36734431982040405], [3.883734703063965, -0.9311188459396362, -0.8688055872917175], [-1.7575172185897827, -0.8265664577484131, 0.530228316783905], [0.2681387960910797, 0.5164410471916199, -0.30744943022727966], [-0.03537632152438164, 0.43728139996528625, 0.036002129316329956], [-0.7174108028411865, 0.7147831320762634, -0.7079357504844666], [0.5119709372520447, -1.616281270980835, 1.2622917890548706], [0.6134040355682373, 0.08447359502315521, -0.017171883955597878], [1.0668443441390991, 1.4236619472503662, 2.060704231262207], [0.7645000219345093, 0.7636952996253967, -0.2635992765426636], [1.463096022605896, -0.9671461582183838, -1.5865377187728882], [0.5035860538482666, 0.19999222457408905, 0.6507920026779175], [-0.34301191568374634, -0.8364518284797668, -0.513972282409668], [0.21764233708381653, -0.13826878368854523, -0.8993415236473083], [0.34096428751945496, -0.38725391030311584, 1.1496219635009766], [2.6704084873199463, -0.5902636051177979, -2.6603357791900635], [-0.4761004149913788, 0.3929170072078705, 1.4761927127838135], [-1.0693984031677246, -1.7167800664901733, 0.1579114943742752], [-0.20755796134471893, 1.0070650577545166, -0.4693065583705902], [0.42652183771133423, 0.26421016454696655, 0.6537683010101318], [0.40991097688674927, 0.3791009187698364, 0.19157958030700684], [-0.3873109817504883, -0.44579124450683594, -0.7520749568939209], [-0.2833499610424042, 3.5693488121032715, 0.27243563532829285], [0.15180666744709015, -0.5120028257369995, -0.774162769317627], [-0.3243086636066437, -0.6178324818611145, 0.7382778525352478], [-0.042338356375694275, -0.061738356947898865, 0.1252949982881546], [0.22718164324760437, -0.8432580828666687, 2.9597203731536865], [0.6416414380073547, 0.14447593688964844, -0.6864114999771118], [-0.09767569601535797, 0.8022598028182983, -1.5766462087631226], [-3.4263744354248047, -0.9178915619850159, -0.5447350144386292], [-1.574404239654541, -1.486424207687378, -1.0577548742294312], [-0.7339712977409363, -0.12638668715953827, -0.1558268517255783], [1.1969709396362305, 0.0719003826379776, 0.49060454964637756], [-0.9520260095596313, 1.5017638206481934, 0.6796243190765381], [-0.018933603540062904, 0.10948733985424042, -1.570313572883606], [-0.22793549299240112, 0.5941315293312073, -0.4318065047264099], [0.6603307723999023, -0.16427189111709595, 0.06571585685014725], [-0.8123467564582825, -2.1503689289093018, 1.9375386238098145], [1.259613275527954, 1.4123953580856323, -2.2126805782318115], [4.318912029266357, -4.809532165527344, -0.40602192282676697], [1.28609299659729, 0.12447995692491531, -1.0327118635177612], [-5.395313739776611, 5.095519542694092, -0.9239110350608826], [-2.0646204948425293, -0.033217623829841614, -0.4026373326778412], [-0.2945651113986969, 0.1930600255727768, 0.9613791704177856], [-2.2650415897369385, 1.4144877195358276, -0.9859013557434082], [-0.6980879306793213, 0.17296171188354492, 0.623214840888977], [0.6078149676322937, 0.7580872178077698, 2.18999981880188], [1.6967295408248901, -0.04375554621219635, -0.29816877841949463], [-0.7959426045417786, -0.7244093418121338, -0.7267645001411438], [-0.4555393159389496, -0.23730356991291046, 0.054669879376888275], [0.33533716201782227, 0.4306325316429138, -1.7525708675384521], [-0.47297346591949463, 0.6533990502357483, 0.841592013835907], [0.5934178233146667, -0.8449956178665161, 0.8869447112083435], [0.5230328440666199, 0.39166849851608276, 0.4218429625034332], [0.9210848808288574, -0.22650699317455292, -0.37084922194480896], [-1.4514164924621582, -0.17925885319709778, 0.2925678789615631], [-0.5675473809242249, -0.47149455547332764, 0.12968386709690094], [-0.4860464930534363, 0.969468891620636, 0.5616276860237122], [0.9136260747909546, -0.8335171937942505, -0.4760417938232422], [-0.5177898406982422, 0.4741895794868469, -0.22786709666252136], [-0.4339379370212555, -0.5307626128196716, 0.9637168049812317], [1.827588438987732, 0.47844836115837097, 0.829663097858429]], "hash": "10252539601632149576344124684552468332134597645776932413289696514148855944488053308566431946893270974979401555670345320672565854953391827693494406335441648", "id": "MD_1025253960163214957634412"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000195769691483156993110
|
10001957696914831569931108367164216811723446486173508200402921926073471208487328382255262231898280687293298897163635809886554273017312730941306318008540951
| 2025-04-17T18:37:27
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,492.861328
|
[
[
-1.024061679840088,
-1.073913335800171,
1.896323323249817
],
[
0.7396698594093323,
-1.898746371269226,
0.38658952713012695
],
[
0.9358676671981812,
0.10103663802146912,
-0.14093296229839325
],
[
-0.026827918365597725,
-0.14003925025463104,
1.273506999015808
],
[
-0.032478176057338715,
0.16004140675067902,
-0.12733028829097748
],
[
-0.4481407105922699,
-0.9858421683311462,
0.2864687144756317
],
[
-0.8604942560195923,
0.03602166846394539,
-1.095041036605835
],
[
-3.652967929840088,
-1.4901939630508423,
1.0392954349517822
],
[
-0.13286946713924408,
-0.3921065926551819,
0.7374607920646667
],
[
-0.5289298892021179,
0.5861595869064331,
0.6445267200469971
],
[
-1.0382885932922363,
2.2961816787719727,
-0.1824655383825302
],
[
-2.3768599033355713,
-1.6116455793380737,
0.07428174465894699
],
[
0.641749382019043,
1.5418766736984253,
-0.4283853769302368
],
[
1.562211513519287,
2.0309982299804688,
-2.5118494033813477
],
[
-0.25875428318977356,
0.4422009587287903,
-0.8662200570106506
],
[
0.6770275235176086,
-3.4566445350646973,
-1.3120020627975464
],
[
0.014614664949476719,
-0.6090455055236816,
-0.8388789892196655
],
[
-0.2966744601726532,
0.2403019815683365,
-0.9428836703300476
],
[
0.17639875411987305,
-0.7962650060653687,
0.8658004999160767
],
[
-0.6474660038948059,
0.5346084237098694,
0.7343569397926331
],
[
-0.16766008734703064,
0.27952417731285095,
2.581756353378296
],
[
0.41577258706092834,
0.32471129298210144,
0.1079338788986206
],
[
-0.3764285147190094,
-0.6918715238571167,
-0.08665286004543304
],
[
1.6910494565963745,
-2.2434356212615967,
0.12176436185836792
],
[
0.9992340207099915,
1.4688167572021484,
0.8559351563453674
],
[
0.8112087845802307,
-1.4129759073257446,
-1.535051941871643
],
[
0.743707537651062,
-0.22249606251716614,
-0.2756628692150116
],
[
0.5713510513305664,
-0.009834983386099339,
-0.41629502177238464
],
[
-0.3346512019634247,
0.00842859037220478,
1.046803593635559
],
[
2.154771566390991,
1.8519244194030762,
1.1266682147979736
],
[
2.4697771072387695,
-1.31656014919281,
1.7529462575912476
],
[
0.6695178151130676,
-0.6866809725761414,
-0.5427166819572449
],
[
-1.2163965702056885,
0.6914868950843811,
-0.7139645218849182
],
[
1.537644624710083,
0.10623541474342346,
1.493642807006836
],
[
0.23459619283676147,
-0.982801079750061,
-2.3431737422943115
],
[
-0.12025409191846848,
0.23213616013526917,
-1.3052204847335815
],
[
0.4498746693134308,
-0.3997756838798523,
-1.326851725578308
],
[
0.006729605607688427,
0.5506922602653503,
0.25421783328056335
],
[
1.2314355373382568,
0.9226213693618774,
1.7461435794830322
],
[
-0.08073829859495163,
1.0223950147628784,
0.1306593418121338
],
[
0.38097578287124634,
1.179685354232788,
-2.844048500061035
],
[
-0.6008467674255371,
0.2613336145877838,
0.0612981840968132
],
[
-0.9955260157585144,
-1.0968650579452515,
0.8829168081283569
],
[
6.245265960693359,
-7.211550235748291,
0.9195416569709778
],
[
0.8671281933784485,
-0.8612038493156433,
-0.8232157826423645
],
[
0.3826367259025574,
0.07039783149957657,
0.3496129512786865
],
[
-0.85914546251297,
1.2041473388671875,
0.12986642122268677
],
[
-0.0957154855132103,
-0.0011847643181681633,
-0.2062682956457138
],
[
0.8411626219749451,
-1.1184303760528564,
-0.6590585708618164
],
[
0.7219893932342529,
-1.0259780883789062,
-0.3285987973213196
],
[
-0.10823007673025131,
-0.319215327501297,
1.3358711004257202
],
[
-1.1867707967758179,
2.8712382316589355,
1.8298628330230713
],
[
-0.8192234039306641,
-0.14718486368656158,
0.4863015413284302
],
[
-1.91100013256073,
-1.4151362180709839,
0.6739344596862793
],
[
-1.9171420335769653,
1.446070671081543,
-1.3556424379348755
],
[
-1.493105411529541,
0.2299620360136032,
-0.7270004749298096
],
[
-0.2505354881286621,
-0.16883766651153564,
-0.14292094111442566
],
[
-5.310101509094238,
9.766671180725098,
-0.7050972580909729
],
[
0.2984048128128052,
0.08835287392139435,
0.1396854668855667
],
[
0.06343168765306473,
1.4196819067001343,
-0.5703622102737427
],
[
0.2672075629234314,
-0.17007127404212952,
0.4030162990093231
],
[
0.930984616279602,
0.8342294096946716,
-0.25085020065307617
],
[
-0.16156144440174103,
0.2735700011253357,
-0.005503703374415636
],
[
-0.4031834304332733,
-1.1170883178710938,
-0.7578625082969666
]
] |
[] | null | null | null | null | null | null | 11.139219
| 1.884719
| null |
CO_6629360368009855548722543
|
6629360368009855548722543898781001333968484935407772146946964890575000327158364903099984598624975947875766714782820298709699937136874588113398872019693811
|
11667086756992108997201100543166620597899725847127877975094793408283699212740606058571259399642738992074059291210965506743818529414218208335543216228654980
|
[
[
11.782999992370605,
0,
0
],
[
0,
12.027000427246094,
0
],
[
0,
0,
11.737000465393066
]
] |
[
[
5.055419921875,
9.29246997833252,
6.325329780578613
],
[
0.0526529997587204,
3.506700038909912,
11.269000053405762
],
[
3.8671300411224365,
4.661719799041748,
7.163780212402344
],
[
2.9189300537109375,
1.7978700399398804,
10.794599533081055
],
[
5.558539867401123,
3.1013200283050537,
2.3767199516296387
],
[
10.172900199890137,
2.3479299545288086,
7.214270114898682
],
[
0.4932760000228882,
0.8296409845352173,
2.31820011138916
],
[
8.425219535827637,
2.5887699127197266,
3.7049400806427
],
[
1.675220012664795,
10.307000160217285,
8.132089614868164
],
[
1.5944700241088867,
8.51548957824707,
1.5520199537277222
],
[
2.2126801013946533,
10.999699592590332,
11.54990005493164
],
[
8.762359619140625,
11.727399826049805,
4.180930137634277
],
[
11.410599708557129,
7.760749816894531,
-0.02181899920105934
],
[
9.803549766540527,
3.310570001602173,
2.1390299797058105
],
[
5.4211602210998535,
11.133500099182129,
4.811270236968994
],
[
0.794185996055603,
1.965999960899353,
5.9134697914123535
],
[
5.557960033416748,
8.333410263061523,
4.183619976043701
],
[
11.807100296020508,
2.0848100185394287,
9.274029731750488
],
[
4.2983598709106445,
5.4898200035095215,
3.0746400356292725
],
[
2.511270046234131,
4.188950061798096,
9.16808032989502
],
[
11.209500312805176,
5.402969837188721,
0.7595099806785583
],
[
5.478759765625,
2.0508499145507812,
9.408709526062012
],
[
7.342179775238037,
4.250030040740967,
11.726799964904785
],
[
3.484920024871826,
9.192130088806152,
11.791999816894531
],
[
9.179269790649414,
4.018670082092285,
5.3353400230407715
],
[
3.2660300731658936,
11.688599586486816,
6.604090213775635
],
[
6.503650188446045,
1.3969500064849854,
5.359799861907959
],
[
4.56988000869751,
4.289360046386719,
10.90250015258789
],
[
8.938549995422363,
7.709400177001953,
7.631490230560303
],
[
10.548500061035156,
1.0713800191879272,
4.091660022735596
],
[
9.398670196533203,
9.89249038696289,
0.04422999918460846
],
[
2.3714399337768555,
3.364680051803589,
1.2591899633407593
],
[
7.0498199462890625,
6.015210151672363,
5.484149932861328
],
[
11.050999641418457,
7.644529819488525,
5.958529949188232
],
[
9.575610160827637,
6.558330059051514,
4.078489780426025
],
[
2.751660108566284,
6.129310131072998,
1.1544699668884277
],
[
10.705599784851074,
10.213500022888184,
2.9508800506591797
],
[
2.549449920654297,
1.5334399938583374,
8.16530990600586
],
[
8.835610389709473,
4.911670207977295,
7.8886399269104
],
[
3.945919990539551,
2.1559700965881348,
4.865890026092529
],
[
11.488300323486328,
5.621699810028076,
9.865320205688477
],
[
4.447619915008545,
10.359800338745117,
9.243450164794922
],
[
11.70930004119873,
0.2228340059518814,
11.05049991607666
],
[
2.3935201168060303,
8.41748046875,
5.187640190124512
],
[
2.91907000541687,
0.3468819856643677,
2.9214301109313965
],
[
5.213819980621338,
0.6472200155258179,
0.034756001085042953
],
[
8.373330116271973,
9.18356990814209,
5.427800178527832
],
[
10.58240032196045,
11.63290023803711,
7.080379962921143
],
[
2.4899299144744873,
5.598430156707764,
5.104770183563232
],
[
6.443719863891602,
6.361790180206299,
1.977869987487793
],
[
0.5111299753189087,
4.018249988555908,
2.9598500728607178
],
[
0.33173999190330505,
4.258039951324463,
6.266039848327637
],
[
8.943770408630371,
2.445319890975952,
9.98606014251709
],
[
6.522870063781738,
3.6071300506591797,
7.004670143127441
],
[
7.84650993347168,
10.982199668884277,
10.418499946594238
],
[
8.950699806213379,
6.535920143127441,
0.036281000822782516
],
[
5.182839870452881,
6.578010082244873,
8.865209579467773
],
[
1.1720099449157715,
10.279199600219727,
4.875400066375732
],
[
2.2913401126861572,
7.395939826965332,
8.811470031738281
],
[
7.654729843139648,
8.994660377502441,
2.4219799041748047
],
[
10.818300247192383,
9.271929740905762,
9.057900428771973
],
[
6.7823100090026855,
10.930000305175781,
7.506820201873779
],
[
6.07834005355835,
8.204489707946777,
11.381799697875977
],
[
8.626669883728027,
1.1858199834823608,
1.2485899925231934
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.032_set.000_139"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3318/MD_2472453307693226556513318.json
| null |
{"dipole": [[-1.024061679840088, -1.073913335800171, 1.896323323249817], [0.7396698594093323, -1.898746371269226, 0.38658952713012695], [0.9358676671981812, 0.10103663802146912, -0.14093296229839325], [-0.026827918365597725, -0.14003925025463104, 1.273506999015808], [-0.032478176057338715, 0.16004140675067902, -0.12733028829097748], [-0.4481407105922699, -0.9858421683311462, 0.2864687144756317], [-0.8604942560195923, 0.03602166846394539, -1.095041036605835], [-3.652967929840088, -1.4901939630508423, 1.0392954349517822], [-0.13286946713924408, -0.3921065926551819, 0.7374607920646667], [-0.5289298892021179, 0.5861595869064331, 0.6445267200469971], [-1.0382885932922363, 2.2961816787719727, -0.1824655383825302], [-2.3768599033355713, -1.6116455793380737, 0.07428174465894699], [0.641749382019043, 1.5418766736984253, -0.4283853769302368], [1.562211513519287, 2.0309982299804688, -2.5118494033813477], [-0.25875428318977356, 0.4422009587287903, -0.8662200570106506], [0.6770275235176086, -3.4566445350646973, -1.3120020627975464], [0.014614664949476719, -0.6090455055236816, -0.8388789892196655], [-0.2966744601726532, 0.2403019815683365, -0.9428836703300476], [0.17639875411987305, -0.7962650060653687, 0.8658004999160767], [-0.6474660038948059, 0.5346084237098694, 0.7343569397926331], [-0.16766008734703064, 0.27952417731285095, 2.581756353378296], [0.41577258706092834, 0.32471129298210144, 0.1079338788986206], [-0.3764285147190094, -0.6918715238571167, -0.08665286004543304], [1.6910494565963745, -2.2434356212615967, 0.12176436185836792], [0.9992340207099915, 1.4688167572021484, 0.8559351563453674], [0.8112087845802307, -1.4129759073257446, -1.535051941871643], [0.743707537651062, -0.22249606251716614, -0.2756628692150116], [0.5713510513305664, -0.009834983386099339, -0.41629502177238464], [-0.3346512019634247, 0.00842859037220478, 1.046803593635559], [2.154771566390991, 1.8519244194030762, 1.1266682147979736], [2.4697771072387695, -1.31656014919281, 1.7529462575912476], [0.6695178151130676, -0.6866809725761414, -0.5427166819572449], [-1.2163965702056885, 0.6914868950843811, -0.7139645218849182], [1.537644624710083, 0.10623541474342346, 1.493642807006836], [0.23459619283676147, -0.982801079750061, -2.3431737422943115], [-0.12025409191846848, 0.23213616013526917, -1.3052204847335815], [0.4498746693134308, -0.3997756838798523, -1.326851725578308], [0.006729605607688427, 0.5506922602653503, 0.25421783328056335], [1.2314355373382568, 0.9226213693618774, 1.7461435794830322], [-0.08073829859495163, 1.0223950147628784, 0.1306593418121338], [0.38097578287124634, 1.179685354232788, -2.844048500061035], [-0.6008467674255371, 0.2613336145877838, 0.0612981840968132], [-0.9955260157585144, -1.0968650579452515, 0.8829168081283569], [6.245265960693359, -7.211550235748291, 0.9195416569709778], [0.8671281933784485, -0.8612038493156433, -0.8232157826423645], [0.3826367259025574, 0.07039783149957657, 0.3496129512786865], [-0.85914546251297, 1.2041473388671875, 0.12986642122268677], [-0.0957154855132103, -0.0011847643181681633, -0.2062682956457138], [0.8411626219749451, -1.1184303760528564, -0.6590585708618164], [0.7219893932342529, -1.0259780883789062, -0.3285987973213196], [-0.10823007673025131, -0.319215327501297, 1.3358711004257202], [-1.1867707967758179, 2.8712382316589355, 1.8298628330230713], [-0.8192234039306641, -0.14718486368656158, 0.4863015413284302], [-1.91100013256073, -1.4151362180709839, 0.6739344596862793], [-1.9171420335769653, 1.446070671081543, -1.3556424379348755], [-1.493105411529541, 0.2299620360136032, -0.7270004749298096], [-0.2505354881286621, -0.16883766651153564, -0.14292094111442566], [-5.310101509094238, 9.766671180725098, -0.7050972580909729], [0.2984048128128052, 0.08835287392139435, 0.1396854668855667], [0.06343168765306473, 1.4196819067001343, -0.5703622102737427], [0.2672075629234314, -0.17007127404212952, 0.4030162990093231], [0.930984616279602, 0.8342294096946716, -0.25085020065307617], [-0.16156144440174103, 0.2735700011253357, -0.005503703374415636], [-0.4031834304332733, -1.1170883178710938, -0.7578625082969666]], "hash": "2472453307693226556513318219536194807331938404704318477778925791683893280417432002809371048636811773138795298061891582803984508933727644740793164900039593", "id": "MD_2472453307693226556513318"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000112056222367433931959
|
10001120562223674339319591291330989685442400897349676897238741260579833230865775803896863800186293637855749839523863597271585681881043276671581229680378326
| 2025-04-16T15:44:13
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,492.9375
|
[
[
0.6160244941711426,
-0.37396079301834106,
-0.1011292040348053
],
[
0.4893164038658142,
0.7082571387290955,
-0.7542300224304199
],
[
0.5551854968070984,
-0.395601749420166,
0.08623582869768143
],
[
-0.9817916750907898,
-1.0706979036331177,
1.2158937454223633
],
[
-0.9038307070732117,
1.7135204076766968,
0.4461743235588074
],
[
1.5074336528778076,
-0.053324680775403976,
2.483903169631958
],
[
-0.028936224058270454,
-0.5444372892379761,
0.5662777423858643
],
[
-0.5316799879074097,
0.3094410002231598,
0.06230245903134346
],
[
0.9481781125068665,
-0.49261152744293213,
0.083997942507267
],
[
-0.12544874846935272,
-0.5491202473640442,
-1.1153934001922607
],
[
0.9661563038825989,
-0.35309165716171265,
0.3166925609111786
],
[
-0.16016224026679993,
-0.12444036453962326,
-0.3320656716823578
],
[
-1.895300030708313,
0.5518975853919983,
0.3892022967338562
],
[
0.28996849060058594,
-0.08413780480623245,
-0.18250101804733276
],
[
-0.7915784120559692,
-0.5750493407249451,
-1.896712064743042
],
[
-0.8155842423439026,
0.568193256855011,
-0.22296708822250366
],
[
0.8014565706253052,
0.5637436509132385,
0.3400222361087799
],
[
0.942283570766449,
0.20875969529151917,
-1.1952524185180664
],
[
0.36020538210868835,
0.09998299926519394,
0.262227326631546
],
[
-1.758466362953186,
1.8886958360671997,
0.04984031990170479
],
[
0.2747439742088318,
-0.4582214951515198,
0.30959630012512207
],
[
0.35938364267349243,
-1.4553518295288086,
0.8639749884605408
],
[
1.2734736204147339,
-0.11894026398658752,
-0.5883789658546448
],
[
-2.2860465049743652,
-0.34815719723701477,
0.7743967175483704
],
[
1.3720316886901855,
-1.8577593564987183,
-1.3572256565093994
],
[
-0.8105747103691101,
0.26242274045944214,
0.10618553310632706
],
[
-1.4690912961959839,
-0.32380422949790955,
0.7999447584152222
],
[
-0.5188084840774536,
0.4692726135253906,
0.22641031444072723
],
[
0.5930377840995789,
0.05272921174764633,
-0.1627446562051773
],
[
-0.9618877172470093,
-0.5171151757240295,
-0.008328831754624844
],
[
0.4727374315261841,
0.04383628070354462,
-0.35096073150634766
],
[
0.011585905216634274,
0.42702680826187134,
0.21646682918071747
],
[
1.3320977687835693,
-0.011596189811825752,
0.02516184374690056
],
[
-1.4206733703613281,
0.2958295941352844,
0.5341503024101257
],
[
-0.8563629984855652,
-1.6067456007003784,
-0.19937928020954132
],
[
-0.14986497163772583,
1.7376091480255127,
0.037140101194381714
],
[
-0.09604304283857346,
0.6385694742202759,
-0.42298245429992676
],
[
1.193593978881836,
-2.7793476581573486,
-1.4701439142227173
],
[
0.49947279691696167,
0.9455843567848206,
-0.05095052346587181
],
[
-1.1920334100723267,
3.137956380844116,
-0.7709380984306335
],
[
2.120793581008911,
1.2038136720657349,
-0.568870484828949
],
[
-0.1013256311416626,
0.1843249499797821,
-1.090880036354065
],
[
-0.4222815930843353,
0.2489779144525528,
0.43147894740104675
],
[
0.15461894869804382,
1.0577117204666138,
0.09068795293569565
],
[
0.6862335801124573,
-0.10544557124376297,
-0.6716693043708801
],
[
-0.5671020746231079,
-0.4863879382610321,
0.21332134306430817
],
[
-0.06307687610387802,
1.3029841184616089,
0.3235172927379608
],
[
-2.216557264328003,
-0.13690146803855896,
0.7854005098342896
],
[
2.860027313232422,
0.07216623425483704,
4.031957149505615
],
[
-0.14875169098377228,
-0.03321453928947449,
-0.5211800932884216
],
[
0.7205305695533752,
0.2783614993095398,
0.42735952138900757
],
[
0.2509247660636902,
-1.022136926651001,
0.865166425704956
],
[
0.9208683371543884,
0.39199399948120117,
0.9429135322570801
],
[
-0.4457516372203827,
0.5209908485412598,
0.4559486210346222
],
[
2.726013660430908,
0.40627750754356384,
-0.4309060871601105
],
[
-0.4037429094314575,
1.3352720737457275,
1.323356032371521
],
[
0.6324121952056885,
0.560138463973999,
-0.7237439155578613
],
[
0.14059820771217346,
-0.08587381988763809,
-0.3215869069099426
],
[
-1.4241946935653687,
0.611714780330658,
-5.06583833694458
],
[
1.867147445678711,
-0.24481889605522156,
-1.1640293598175049
],
[
-0.7355365753173828,
-0.2950495183467865,
0.18646153807640076
],
[
-1.2399005889892578,
-0.9339264631271362,
1.2972064018249512
],
[
-1.0392367839813232,
-0.7402679324150085,
0.3594777584075928
],
[
-1.377121925354004,
-4.620300769805908,
-0.18961937725543976
]
] |
[] | null | null | null | null | null | null | 5.297664
| 1.548766
| null |
CO_9820346369883748290433520
|
9820346369883748290433520035984370164011989813714108480479635775253501820304748300618667389157431409825343785294946034393276249136095051371665590724859156
|
4225174092062371894181332284594299202531741497087035244669417622255828954544324192155983143144533608651176193691168401922072110069071376916047258345237357
|
[
[
11.730999946594238,
0,
0
],
[
0,
11.779999732971191,
0
],
[
0,
0,
11.944000244140625
]
] |
[
[
8.251790046691895,
4.90500020980835,
11.134499549865723
],
[
0.8759599924087524,
8.559630393981934,
1.876330018043518
],
[
4.236879825592041,
5.2613301277160645,
10.190699577331543
],
[
0.018595999106764793,
2.3753700256347656,
11.333100318908691
],
[
6.108429908752441,
2.871000051498413,
9.276679992675781
],
[
8.52688980102539,
8.527830123901367,
7.529930114746094
],
[
11.695599555969238,
6.4770097732543945,
2.7864999771118164
],
[
3.722529888153076,
9.863260269165039,
2.519550085067749
],
[
3.9118399620056152,
8.010029792785645,
12.090800285339355
],
[
5.334390163421631,
2.900320053100586,
5.229730129241943
],
[
5.816279888153076,
8.478039741516113,
2.0637900829315186
],
[
6.6633501052856445,
0.0005089999758638442,
1.4595400094985962
],
[
9.267230033874512,
6.1110100746154785,
8.59589958190918
],
[
5.427199840545654,
11.247699737548828,
3.8963301181793213
],
[
6.941999912261963,
7.239299774169922,
6.456140041351318
],
[
9.576820373535156,
6.783840179443359,
4.674630165100098
],
[
5.382019996643066,
5.579770088195801,
3.2301700115203857
],
[
9.589539527893066,
5.058199882507324,
6.482800006866455
],
[
3.451230049133301,
1.2487900257110596,
11.47599983215332
],
[
4.097879886627197,
5.2044901847839355,
0.9018009901046753
],
[
9.078539848327637,
11.038999557495117,
10.34589958190918
],
[
7.429940223693848,
1.2702499628067017,
10.325699806213379
],
[
10.730999946594238,
7.9681501388549805,
6.817709922790527
],
[
3.1449499130249023,
4.660190105438232,
7.733870029449463
],
[
11.634699821472168,
1.1928900480270386,
3.349760055541992
],
[
1.7185900211334229,
8.603699684143066,
11.312999725341797
],
[
9.326129913330078,
1.2505899667739868,
3.783050060272217
],
[
4.486390113830566,
1.3385900259017944,
7.969840049743652
],
[
4.64162015914917,
7.938819885253906,
5.137619972229004
],
[
1.276319980621338,
10.405400276184082,
6.473440170288086
],
[
4.329090118408203,
10.553500175476074,
11.800200462341309
],
[
7.3864898681640625,
6.365970134735107,
1.0890899896621704
],
[
2.521620035171509,
1.2213300466537476,
3.2926599979400635
],
[
6.73576021194458,
6.344699859619141,
9.496170043945312
],
[
3.110219955444336,
4.418570041656494,
4.443299770355225
],
[
0.9479730129241943,
5.502439975738525,
11.657500267028809
],
[
9.43159008026123,
4.958600044250488,
2.472330093383789
],
[
5.688509941101074,
3.4682400226593018,
0.4543040096759796
],
[
2.832279920578003,
6.939390182495117,
2.836560010910034
],
[
6.879049777984619,
0.9511399865150452,
6.472370147705078
],
[
5.236030101776123,
5.148970127105713,
6.571690082550049
],
[
1.3271600008010864,
11.634499549865723,
0.8015829920768738
],
[
7.052750110626221,
9.32172966003418,
11.259099960327148
],
[
1.3001600503921509,
0.12600399553775787,
8.958769798278809
],
[
10.272199630737305,
11.549599647521973,
6.246079921722412
],
[
9.294739723205566,
1.584779977798462,
0.30081701278686523
],
[
7.916940212249756,
3.359879970550537,
7.2188401222229
],
[
8.096449851989746,
9.557049751281738,
3.5406899452209473
],
[
11.26259994506836,
9.771149635314941,
3.939110040664673
],
[
3.3708200454711914,
7.479189872741699,
9.017359733581543
],
[
4.010709762573242,
10.404000282287598,
8.69867992401123
],
[
1.1143499612808228,
3.5836799144744873,
1.6568399667739868
],
[
9.71442985534668,
1.264140009880066,
8.54736042022705
],
[
1.2430200576782227,
6.572120189666748,
5.529489994049072
],
[
11.628199577331543,
6.0067901611328125,
9.013830184936523
],
[
11.216899871826172,
3.3123300075531006,
4.566259860992432
],
[
3.4026598930358887,
-0.05375099927186966,
5.785329818725586
],
[
0.26751700043678284,
3.1972599029541016,
7.367740154266357
],
[
10.083800315856934,
9.738710403442383,
1.7317700386047363
],
[
1.990440011024475,
3.207279920578003,
10.02970027923584
],
[
10.03689956665039,
7.5381598472595215,
11.429300308227539
],
[
7.46058988571167,
2.9418299198150635,
2.7335400581359863
],
[
0.39357900619506836,
9.274720191955566,
8.894120216369629
],
[
7.1698899269104,
10.314399719238281,
6.534289836883545
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.029_set.000_100"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/2850/MD_2951486663134347057222850.json
| null |
{"dipole": [[0.6160244941711426, -0.37396079301834106, -0.1011292040348053], [0.4893164038658142, 0.7082571387290955, -0.7542300224304199], [0.5551854968070984, -0.395601749420166, 0.08623582869768143], [-0.9817916750907898, -1.0706979036331177, 1.2158937454223633], [-0.9038307070732117, 1.7135204076766968, 0.4461743235588074], [1.5074336528778076, -0.053324680775403976, 2.483903169631958], [-0.028936224058270454, -0.5444372892379761, 0.5662777423858643], [-0.5316799879074097, 0.3094410002231598, 0.06230245903134346], [0.9481781125068665, -0.49261152744293213, 0.083997942507267], [-0.12544874846935272, -0.5491202473640442, -1.1153934001922607], [0.9661563038825989, -0.35309165716171265, 0.3166925609111786], [-0.16016224026679993, -0.12444036453962326, -0.3320656716823578], [-1.895300030708313, 0.5518975853919983, 0.3892022967338562], [0.28996849060058594, -0.08413780480623245, -0.18250101804733276], [-0.7915784120559692, -0.5750493407249451, -1.896712064743042], [-0.8155842423439026, 0.568193256855011, -0.22296708822250366], [0.8014565706253052, 0.5637436509132385, 0.3400222361087799], [0.942283570766449, 0.20875969529151917, -1.1952524185180664], [0.36020538210868835, 0.09998299926519394, 0.262227326631546], [-1.758466362953186, 1.8886958360671997, 0.04984031990170479], [0.2747439742088318, -0.4582214951515198, 0.30959630012512207], [0.35938364267349243, -1.4553518295288086, 0.8639749884605408], [1.2734736204147339, -0.11894026398658752, -0.5883789658546448], [-2.2860465049743652, -0.34815719723701477, 0.7743967175483704], [1.3720316886901855, -1.8577593564987183, -1.3572256565093994], [-0.8105747103691101, 0.26242274045944214, 0.10618553310632706], [-1.4690912961959839, -0.32380422949790955, 0.7999447584152222], [-0.5188084840774536, 0.4692726135253906, 0.22641031444072723], [0.5930377840995789, 0.05272921174764633, -0.1627446562051773], [-0.9618877172470093, -0.5171151757240295, -0.008328831754624844], [0.4727374315261841, 0.04383628070354462, -0.35096073150634766], [0.011585905216634274, 0.42702680826187134, 0.21646682918071747], [1.3320977687835693, -0.011596189811825752, 0.02516184374690056], [-1.4206733703613281, 0.2958295941352844, 0.5341503024101257], [-0.8563629984855652, -1.6067456007003784, -0.19937928020954132], [-0.14986497163772583, 1.7376091480255127, 0.037140101194381714], [-0.09604304283857346, 0.6385694742202759, -0.42298245429992676], [1.193593978881836, -2.7793476581573486, -1.4701439142227173], [0.49947279691696167, 0.9455843567848206, -0.05095052346587181], [-1.1920334100723267, 3.137956380844116, -0.7709380984306335], [2.120793581008911, 1.2038136720657349, -0.568870484828949], [-0.1013256311416626, 0.1843249499797821, -1.090880036354065], [-0.4222815930843353, 0.2489779144525528, 0.43147894740104675], [0.15461894869804382, 1.0577117204666138, 0.09068795293569565], [0.6862335801124573, -0.10544557124376297, -0.6716693043708801], [-0.5671020746231079, -0.4863879382610321, 0.21332134306430817], [-0.06307687610387802, 1.3029841184616089, 0.3235172927379608], [-2.216557264328003, -0.13690146803855896, 0.7854005098342896], [2.860027313232422, 0.07216623425483704, 4.031957149505615], [-0.14875169098377228, -0.03321453928947449, -0.5211800932884216], [0.7205305695533752, 0.2783614993095398, 0.42735952138900757], [0.2509247660636902, -1.022136926651001, 0.865166425704956], [0.9208683371543884, 0.39199399948120117, 0.9429135322570801], [-0.4457516372203827, 0.5209908485412598, 0.4559486210346222], [2.726013660430908, 0.40627750754356384, -0.4309060871601105], [-0.4037429094314575, 1.3352720737457275, 1.323356032371521], [0.6324121952056885, 0.560138463973999, -0.7237439155578613], [0.14059820771217346, -0.08587381988763809, -0.3215869069099426], [-1.4241946935653687, 0.611714780330658, -5.06583833694458], [1.867147445678711, -0.24481889605522156, -1.1640293598175049], [-0.7355365753173828, -0.2950495183467865, 0.18646153807640076], [-1.2399005889892578, -0.9339264631271362, 1.2972064018249512], [-1.0392367839813232, -0.7402679324150085, 0.3594777584075928], [-1.377121925354004, -4.620300769805908, -0.18961937725543976]], "hash": "2951486663134347057222850117443871883667137873607422559433398624646617645298603967280632019357454373546278194431231680653844035263342516037206211118207607", "id": "MD_2951486663134347057222850"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_1000363995631528680958671
|
10003639956315286809586716456343206770688717312805503745699307301299143212688735923037160217299574247507741493509338618799463548165110047256893015755821285
| 2025-04-17T18:16:17
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,495.710938
|
[
[
0.36322489380836487,
0.8627989888191223,
-0.5943619012832642
],
[
-0.18883518874645233,
0.33658671379089355,
-0.13903549313545227
],
[
0.014325158670544624,
-0.01673068292438984,
-0.030191950500011444
],
[
0.36819741129875183,
-0.000601123902015388,
0.21825221180915833
],
[
-0.10241732001304626,
0.2664763331413269,
-0.47352057695388794
],
[
0.1319916993379593,
-0.8016417026519775,
-1.4503525495529175
],
[
-0.6330256462097168,
-2.1690971851348877,
0.8367840647697449
],
[
-2.1054060459136963,
-2.195322036743164,
0.4032677710056305
],
[
0.37674272060394287,
-0.8832623958587646,
-0.35277900099754333
],
[
-0.2537072002887726,
0.25934410095214844,
-0.5759317278862
],
[
-0.29349657893180847,
-0.45087379217147827,
0.28729763627052307
],
[
-0.07762572169303894,
-1.178206443786621,
0.15772689878940582
],
[
-0.10401397943496704,
0.42687615752220154,
1.4370497465133667
],
[
-0.63261479139328,
-0.5887759327888489,
0.16842319071292877
],
[
-2.116788625717163,
3.3796913623809814,
-0.4486749768257141
],
[
0.6558858156204224,
-0.5106565952301025,
1.0032341480255127
],
[
-0.7322105765342712,
0.5108612179756165,
0.06467095762491226
],
[
-0.10404380410909653,
0.8106379508972168,
0.29993101954460144
],
[
0.3438650071620941,
0.21284928917884827,
-0.08964716643095016
],
[
0.22801828384399414,
0.8668314814567566,
0.12528060376644135
],
[
0.5873140096664429,
-0.8729290962219238,
-0.2237548828125
],
[
-0.2434839904308319,
-0.03579849749803543,
-0.20204448699951172
],
[
-0.037364814430475235,
-2.879894256591797,
-0.9038029313087463
],
[
-0.028590667992830276,
0.10449991375207901,
-0.006373250391334295
],
[
0.19166545569896698,
-0.6888144612312317,
-0.12720173597335815
],
[
-2.5025086402893066,
-0.8155117630958557,
-1.120350956916809
],
[
0.46877020597457886,
0.06642445176839828,
-0.32387930154800415
],
[
-1.333138108253479,
1.6710411310195923,
-0.7674933075904846
],
[
-0.1909296065568924,
-0.4749182462692261,
0.3449057638645172
],
[
0.8042482733726501,
0.0589003749191761,
1.0458167791366577
],
[
1.6454551219940186,
0.9001632928848267,
2.4985439777374268
],
[
-1.9124318361282349,
0.1444862335920334,
-0.9379749298095703
],
[
0.9526081085205078,
-0.6991493105888367,
0.9161051511764526
],
[
1.3357168436050415,
1.1599305868148804,
0.4357423484325409
],
[
-0.33033791184425354,
-0.07146792858839035,
-1.2455241680145264
],
[
2.0596208572387695,
-1.8978222608566284,
0.7621140480041504
],
[
-1.0607784986495972,
-0.28248658776283264,
1.9088646173477173
],
[
-0.5521747469902039,
-0.37785136699676514,
1.3579297065734863
],
[
0.8273213505744934,
4.909918785095215,
0.8055065870285034
],
[
-1.8301230669021606,
0.5841310024261475,
0.03189145028591156
],
[
-0.7074955701828003,
0.4296930432319641,
-0.7789450287818909
],
[
1.0516244173049927,
0.10401397943496704,
-0.9461166262626648
],
[
4.071617126464844,
3.404285192489624,
0.37047386169433594
],
[
-4.605144023895264,
-2.3345699310302734,
0.3808276951313019
],
[
-0.22388754785060883,
-0.5464051961898804,
0.30952534079551697
],
[
0.539330005645752,
-0.13246117532253265,
-0.0927078127861023
],
[
0.9750826358795166,
-1.3837677240371704,
-1.4942289590835571
],
[
3.6152265071868896,
-0.29513537883758545,
0.35667577385902405
],
[
1.126380205154419,
-0.48576366901397705,
-0.6902316808700562
],
[
-0.238040953874588,
1.214764952659607,
-0.18626408278942108
],
[
-0.8120633959770203,
-0.04530438035726547,
-0.5882334113121033
],
[
-0.07414804399013519,
-0.1653641015291214,
-0.9459736347198486
],
[
0.09640145301818848,
1.5338224172592163,
0.6995493173599243
],
[
-0.2138175666332245,
-0.3729148507118225,
0.4621105492115021
],
[
0.39466947317123413,
0.5440027713775635,
-3.1088292598724365
],
[
0.4678415358066559,
-0.32010388374328613,
1.1115753650665283
],
[
-0.1181519627571106,
0.29356855154037476,
-0.12082231044769287
],
[
-0.30214422941207886,
-0.024098435416817665,
0.5081034898757935
],
[
0.32767578959465027,
-1.049957275390625,
0.49627792835235596
],
[
0.34265759587287903,
-0.16461950540542603,
0.3072216212749481
],
[
0.038119688630104065,
-1.38282310962677,
-0.7909284234046936
],
[
-0.2948397099971771,
-0.11681395769119263,
0.2592911124229431
],
[
-1.3874999284744263,
1.3078877925872803,
0.6128044128417969
],
[
1.9409468173980713,
0.34694671630859375,
-1.2282437086105347
]
] |
[] | null | null | null | null | null | null | 5.320195
| 1.575338
| null |
CO_6167521029428772011056177
|
6167521029428772011056177880563563193675721800923990386493072919997783305662764320032182623301126562627197029587889090795486291124452876958554623530024945
|
8995582209863538052661985164540968791042137511505305793729835013884287138699825751222372815235995117002966131576803570069545684401756700649402296205316865
|
[
[
12.326000213623047,
0,
0
],
[
0,
11.72599983215332,
0
],
[
0,
0,
12.1850004196167
]
] |
[
[
12.294400215148926,
1.151710033416748,
1.8777400255203247
],
[
4.017099857330322,
4.962130069732666,
3.4598898887634277
],
[
2.292490005493164,
6.292819976806641,
5.5366997718811035
],
[
3.3243699073791504,
1.4414700269699097,
4.13454008102417
],
[
4.7688798904418945,
0.7073180079460144,
2.021480083465576
],
[
8.54127025604248,
5.823939800262451,
2.9735100269317627
],
[
7.274419784545898,
3.8785300254821777,
2.860189914703369
],
[
9.831649780273438,
2.5190699100494385,
3.8064401149749756
],
[
2.3683700561523438,
7.764739990234375,
3.2999699115753174
],
[
4.652359962463379,
9.909520149230957,
2.6745901107788086
],
[
0.603600025177002,
10.6496000289917,
4.936470031738281
],
[
6.088409900665283,
7.841479778289795,
3.120680093765259
],
[
8.266949653625488,
7.426770210266113,
0.6319890022277832
],
[
10.180999755859375,
11.582900047302246,
2.0441999435424805
],
[
7.835740089416504,
9.548649787902832,
3.956969976425171
],
[
10.708499908447266,
7.347280025482178,
6.156010150909424
],
[
1.294569969177246,
1.5203499794006348,
7.745500087738037
],
[
5.861999988555908,
4.5672101974487305,
8.002070426940918
],
[
0.5535709857940674,
3.5374701023101807,
10.316100120544434
],
[
3.5926198959350586,
1.449470043182373,
10.504599571228027
],
[
6.650090217590332,
2.1810998916625977,
7.5613298416137695
],
[
11.993800163269043,
4.8811798095703125,
7.049300193786621
],
[
6.416009902954102,
5.265590190887451,
10.804699897766113
],
[
8.747380256652832,
11.1181001663208,
10.720199584960938
],
[
0.6799229979515076,
7.894830226898193,
7.20488977432251
],
[
5.094409942626953,
9.26095962524414,
8.040769577026367
],
[
1.5835200548171997,
8.6281099319458,
12.165499687194824
],
[
5.843319892883301,
7.189239978790283,
9.676380157470703
],
[
8.567290306091309,
7.74685001373291,
7.426159858703613
],
[
11.29640007019043,
0.2839230000972748,
8.485150337219238
],
[
6.862329959869385,
9.885849952697754,
9.247719764709473
],
[
10.714799880981445,
5.4586501121521,
0.1594099998474121
],
[
2.2991199493408203,
2.8510000705718994,
0.7586619853973389
],
[
0.5510770082473755,
4.994269847869873,
1.2187700271606445
],
[
5.294769763946533,
3.437069892883301,
5.300789833068848
],
[
0.5685380101203918,
2.2561800479888916,
4.314280033111572
],
[
9.351570129394531,
2.7012100219726562,
1.131700038909912
],
[
5.902810096740723,
5.19743013381958,
1.0836199522018433
],
[
11.345100402832031,
4.370309829711914,
3.957819938659668
],
[
7.706170082092285,
0.8038690090179443,
4.688370227813721
],
[
4.33119010925293,
7.863659858703613,
0.8181570172309875
],
[
1.7625199556350708,
11.103799819946289,
2.5503299236297607
],
[
5.5208001136779785,
10.240500450134277,
5.407649993896484
],
[
3.3307700157165527,
9.10990047454834,
5.47845983505249
],
[
12.273500442504883,
8.437370300292969,
2.3117899894714355
],
[
7.1180100440979,
10.87660026550293,
1.3224899768829346
],
[
10.211799621582031,
11.556599617004395,
5.279069900512695
],
[
9.388649940490723,
7.818359851837158,
3.975399971008301
],
[
3.875339984893799,
0.974465012550354,
7.92126989364624
],
[
2.3620400428771973,
3.864690065383911,
7.133240222930908
],
[
3.5419399738311768,
4.572070121765137,
10.840999603271484
],
[
0.8740209937095642,
0.8259950280189514,
11.010600090026855
],
[
10.045299530029297,
2.2081899642944336,
7.023680210113525
],
[
8.545519828796387,
4.92402982711792,
6.165420055389404
],
[
10.248100280761719,
2.745419979095459,
10.886899948120117
],
[
6.672060012817383,
2.3259100914001465,
10.14169979095459
],
[
6.0335001945495605,
6.921730041503906,
6.406519889831543
],
[
1.3394399881362915,
10.483599662780762,
7.63139009475708
],
[
4.731319904327393,
10.975299835205078,
11.200200080871582
],
[
2.729069948196411,
7.656589984893799,
9.308380126953125
],
[
11.66189956665039,
8.054730415344238,
9.69909954071045
],
[
9.206069946289062,
10.408499717712402,
7.9081501960754395
],
[
11.287300109863281,
9.792349815368652,
11.791600227355957
],
[
8.458410263061523,
6.797689914703369,
10.297800064086914
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.012_set.000_129"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/7762/MD_2008974450860123910817762.json
| null |
{"dipole": [[0.36322489380836487, 0.8627989888191223, -0.5943619012832642], [-0.18883518874645233, 0.33658671379089355, -0.13903549313545227], [0.014325158670544624, -0.01673068292438984, -0.030191950500011444], [0.36819741129875183, -0.000601123902015388, 0.21825221180915833], [-0.10241732001304626, 0.2664763331413269, -0.47352057695388794], [0.1319916993379593, -0.8016417026519775, -1.4503525495529175], [-0.6330256462097168, -2.1690971851348877, 0.8367840647697449], [-2.1054060459136963, -2.195322036743164, 0.4032677710056305], [0.37674272060394287, -0.8832623958587646, -0.35277900099754333], [-0.2537072002887726, 0.25934410095214844, -0.5759317278862], [-0.29349657893180847, -0.45087379217147827, 0.28729763627052307], [-0.07762572169303894, -1.178206443786621, 0.15772689878940582], [-0.10401397943496704, 0.42687615752220154, 1.4370497465133667], [-0.63261479139328, -0.5887759327888489, 0.16842319071292877], [-2.116788625717163, 3.3796913623809814, -0.4486749768257141], [0.6558858156204224, -0.5106565952301025, 1.0032341480255127], [-0.7322105765342712, 0.5108612179756165, 0.06467095762491226], [-0.10404380410909653, 0.8106379508972168, 0.29993101954460144], [0.3438650071620941, 0.21284928917884827, -0.08964716643095016], [0.22801828384399414, 0.8668314814567566, 0.12528060376644135], [0.5873140096664429, -0.8729290962219238, -0.2237548828125], [-0.2434839904308319, -0.03579849749803543, -0.20204448699951172], [-0.037364814430475235, -2.879894256591797, -0.9038029313087463], [-0.028590667992830276, 0.10449991375207901, -0.006373250391334295], [0.19166545569896698, -0.6888144612312317, -0.12720173597335815], [-2.5025086402893066, -0.8155117630958557, -1.120350956916809], [0.46877020597457886, 0.06642445176839828, -0.32387930154800415], [-1.333138108253479, 1.6710411310195923, -0.7674933075904846], [-0.1909296065568924, -0.4749182462692261, 0.3449057638645172], [0.8042482733726501, 0.0589003749191761, 1.0458167791366577], [1.6454551219940186, 0.9001632928848267, 2.4985439777374268], [-1.9124318361282349, 0.1444862335920334, -0.9379749298095703], [0.9526081085205078, -0.6991493105888367, 0.9161051511764526], [1.3357168436050415, 1.1599305868148804, 0.4357423484325409], [-0.33033791184425354, -0.07146792858839035, -1.2455241680145264], [2.0596208572387695, -1.8978222608566284, 0.7621140480041504], [-1.0607784986495972, -0.28248658776283264, 1.9088646173477173], [-0.5521747469902039, -0.37785136699676514, 1.3579297065734863], [0.8273213505744934, 4.909918785095215, 0.8055065870285034], [-1.8301230669021606, 0.5841310024261475, 0.03189145028591156], [-0.7074955701828003, 0.4296930432319641, -0.7789450287818909], [1.0516244173049927, 0.10401397943496704, -0.9461166262626648], [4.071617126464844, 3.404285192489624, 0.37047386169433594], [-4.605144023895264, -2.3345699310302734, 0.3808276951313019], [-0.22388754785060883, -0.5464051961898804, 0.30952534079551697], [0.539330005645752, -0.13246117532253265, -0.0927078127861023], [0.9750826358795166, -1.3837677240371704, -1.4942289590835571], [3.6152265071868896, -0.29513537883758545, 0.35667577385902405], [1.126380205154419, -0.48576366901397705, -0.6902316808700562], [-0.238040953874588, 1.214764952659607, -0.18626408278942108], [-0.8120633959770203, -0.04530438035726547, -0.5882334113121033], [-0.07414804399013519, -0.1653641015291214, -0.9459736347198486], [0.09640145301818848, 1.5338224172592163, 0.6995493173599243], [-0.2138175666332245, -0.3729148507118225, 0.4621105492115021], [0.39466947317123413, 0.5440027713775635, -3.1088292598724365], [0.4678415358066559, -0.32010388374328613, 1.1115753650665283], [-0.1181519627571106, 0.29356855154037476, -0.12082231044769287], [-0.30214422941207886, -0.024098435416817665, 0.5081034898757935], [0.32767578959465027, -1.049957275390625, 0.49627792835235596], [0.34265759587287903, -0.16461950540542603, 0.3072216212749481], [0.038119688630104065, -1.38282310962677, -0.7909284234046936], [-0.2948397099971771, -0.11681395769119263, 0.2592911124229431], [-1.3874999284744263, 1.3078877925872803, 0.6128044128417969], [1.9409468173980713, 0.34694671630859375, -1.2282437086105347]], "hash": "2008974450860123910817762746875110461020520679434989807470901165329752371894345416174309285783721211596001971949184338756016271617695235424862661185799457", "id": "MD_2008974450860123910817762"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902477237282537042172392
|
4902477237282537042172392049604415148842879763296297189245757207574970605729059345982506878993348391674530953388081248771729374750355081021093327166756068
| 2025-04-16T20:18:47
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,500.59668
|
[
[
-0.23551665246486664,
-0.5469045042991638,
-1.771700382232666
],
[
-0.7731651663780212,
0.061150602996349335,
0.6976199746131897
],
[
0.8155950307846069,
-0.8895770311355591,
0.2695848047733307
],
[
0.5695065259933472,
-0.06211733818054199,
1.7166746854782104
],
[
-0.28712382912635803,
-0.8764212131500244,
0.3693050444126129
],
[
-0.3040185570716858,
0.8914189338684082,
0.39803916215896606
],
[
-0.8931164145469666,
-0.08837755769491196,
-0.5100086331367493
],
[
0.48882997035980225,
-0.27077263593673706,
0.7103649377822876
],
[
-0.5475298166275024,
0.1967572718858719,
-0.3486210107803345
],
[
2.085214138031006,
-1.527601957321167,
-2.191033363342285
],
[
0.06913130730390549,
0.21886412799358368,
-0.219209685921669
],
[
0.8820806741714478,
-1.0205464363098145,
1.3822965621948242
],
[
0.9599193334579468,
0.4851357936859131,
-1.3652902841567993
],
[
0.4045034348964691,
-0.7300688624382019,
0.1057448461651802
],
[
-1.4391183853149414,
2.2578847408294678,
0.534581184387207
],
[
0.04486163705587387,
-0.2657492160797119,
-0.03355289623141289
],
[
1.2811765670776367,
-1.424769639968872,
1.2202825546264648
],
[
-0.053082481026649475,
0.6196600198745728,
-0.7278623580932617
],
[
-0.599714457988739,
1.9394700527191162,
-0.837874710559845
],
[
-0.8934480547904968,
-0.18236732482910156,
0.2587491273880005
],
[
0.25310710072517395,
4.265870571136475,
-0.6913480162620544
],
[
-0.4061278700828552,
-0.6210227012634277,
-0.464736670255661
],
[
0.377206027507782,
-0.3851594924926758,
-0.5798454880714417
],
[
0.7382521629333496,
-1.8421460390090942,
-0.5586426258087158
],
[
-0.3162652254104614,
-0.5662983059883118,
0.9722009301185608
],
[
0.17832966148853302,
0.0478472001850605,
0.2746966481208801
],
[
-0.2788788080215454,
0.1233815848827362,
-0.0365518294274807
],
[
-0.41637420654296875,
1.2690929174423218,
-0.4872934818267822
],
[
-0.6484337449073792,
0.967147171497345,
0.4006699323654175
],
[
-0.067814901471138,
0.20396406948566437,
0.3277159035205841
],
[
-0.726881742477417,
-0.25944334268569946,
-0.8946431279182434
],
[
-0.5413447618484497,
-0.28311392664909363,
0.3656890392303467
],
[
-0.3581068515777588,
-1.1614768505096436,
0.11121049523353577
],
[
0.5526580810546875,
2.756690502166748,
0.8954339623451233
],
[
-0.28512969613075256,
-0.6370890140533447,
-0.156641885638237
],
[
-0.7346274256706238,
-0.7069042325019836,
0.8348860740661621
],
[
-0.050959262996912,
-0.03253885358572006,
0.49064722657203674
],
[
-0.17247062921524048,
-0.054200395941734314,
0.9374926090240479
],
[
0.1231147050857544,
0.38322293758392334,
-1.4316792488098145
],
[
-0.03397558629512787,
0.591008186340332,
-0.7676928639411926
],
[
-0.06793728470802307,
0.47065430879592896,
0.011121563613414764
],
[
-1.0551174879074097,
0.5676908493041992,
0.5892186760902405
],
[
-1.5680726766586304,
-1.1411471366882324,
-0.44262105226516724
],
[
0.5990572571754456,
-0.044980935752391815,
0.06791157275438309
],
[
0.40535858273506165,
1.0343332290649414,
-0.1509108990430832
],
[
0.10243737697601318,
-2.10360050201416,
-2.5704219341278076
],
[
0.1711501032114029,
-0.6151040196418762,
-0.09270266443490982
],
[
0.4036693572998047,
0.5850776433944702,
0.2483089119195938
],
[
0.5959271788597107,
-0.18507160246372223,
-0.30084168910980225
],
[
-0.1758362054824829,
0.3497214615345001,
0.4961128532886505
],
[
0.13339552283287048,
0.577147364616394,
0.3247550129890442
],
[
0.3714107573032379,
0.1740575134754181,
-0.2628726661205292
],
[
1.210026502609253,
0.03691846877336502,
-0.2776883840560913
],
[
0.056326184421777725,
0.7965611815452576,
0.45062491297721863
],
[
0.4114850163459778,
-0.05831364914774895,
0.6008755564689636
],
[
0.29315152764320374,
0.10845787078142166,
-0.33291003108024597
],
[
-1.1433546543121338,
0.4743993878364563,
0.2751121520996094
],
[
0.2658911347389221,
-0.4096384346485138,
0.280849814414978
],
[
0.5007902383804321,
-0.031138116493821144,
0.035383522510528564
],
[
0.051192205399274826,
0.35048970580101013,
0.025820046663284302
],
[
0.5578898191452026,
-0.26954108476638794,
0.4298318922519684
],
[
-1.9620165824890137,
-3.322808265686035,
1.850701093673706
],
[
1.2420531511306763,
-0.4175965189933777,
0.03902523219585419
],
[
-0.15898673236370087,
0.23018109798431396,
-0.4939197301864624
]
] |
[] | null | null | null | null | null | null | 4.328935
| 1.230884
| null |
CO_7160180484943450126625818
|
71601804849434501266258182015337492250971369632543248543826019809543560595087812847780027418701028172448654937299515410361619173584584733929670175531706
|
642526770625597559520395875733284469389886697579077221344293186073505307210544784662821373528308794805739342962401320562920634260213794064189380013083503
|
[
[
12.413999557495117,
0,
0
],
[
0,
12.145000457763672,
0
],
[
0,
0,
12.14799976348877
]
] |
[
[
3.8680899143218994,
1.1275099515914917,
3.24399995803833
],
[
6.935830116271973,
1.4735900163650513,
1.1944500207901
],
[
7.836359977722168,
6.875699996948242,
6.211870193481445
],
[
6.192220211029053,
0.2973029911518097,
3.8692500591278076
],
[
10.509900093078613,
5.16103982925415,
3.0259199142456055
],
[
8.60509967803955,
0.5976200103759766,
4.036019802093506
],
[
10.483699798583984,
6.749050140380859,
11.749099731445312
],
[
12.382800102233887,
0.8891649842262268,
6.448629856109619
],
[
4.006309986114502,
10.887399673461914,
10.991499900817871
],
[
0.4662880003452301,
0.6658650040626526,
2.6294500827789307
],
[
2.610290050506592,
11.157699584960938,
1.7833399772644043
],
[
0.6020830273628235,
5.60014009475708,
10.316100120544434
],
[
7.55109977722168,
6.336450099945068,
3.509040117263794
],
[
5.867410182952881,
7.8892598152160645,
1.8041900396347046
],
[
11.566200256347656,
1.8156399726867676,
4.0027899742126465
],
[
12.175800323486328,
7.661240100860596,
6.062910079956055
],
[
1.5041899681091309,
12.158100128173828,
11.225600242614746
],
[
11.053099632263184,
3.5713300704956055,
12.258299827575684
],
[
0.8176109790802002,
2.047640085220337,
10.389200210571289
],
[
9.049050331115723,
10.490900039672852,
1.4417799711227417
],
[
10.197799682617188,
2.5010900497436523,
5.899370193481445
],
[
12.207300186157227,
4.516930103302002,
8.273019790649414
],
[
5.0701398849487305,
8.448479652404785,
11.46560001373291
],
[
10.639800071716309,
11.566499710083008,
3.7756099700927734
],
[
12.687999725341797,
7.230679988861084,
0.7427340149879456
],
[
2.9020400047302246,
6.644750118255615,
9.258009910583496
],
[
5.003769874572754,
1.1047099828720093,
6.753359794616699
],
[
12.345199584960938,
7.577360153198242,
9.242679595947266
],
[
5.92494010925293,
8.583749771118164,
5.52338981628418
],
[
11.189800262451172,
10.24940013885498,
7.108310222625732
],
[
12.091899871826172,
10.904500007629395,
10.1072998046875
],
[
8.330419540405273,
11.849699974060059,
9.476349830627441
],
[
4.054580211639404,
2.6771199703216553,
0.4994029998779297
],
[
6.126190185546875,
2.688770055770874,
4.439199924468994
],
[
3.526240110397339,
3.764130115509033,
7.186309814453125
],
[
3.7057600021362305,
10.530799865722656,
4.334549903869629
],
[
9.812689781188965,
1.51173996925354,
1.4366600513458252
],
[
5.434549808502197,
3.999650001525879,
9.230509757995605
],
[
7.8595099449157715,
2.5074799060821533,
11.139699935913086
],
[
8.56836986541748,
9.598660469055176,
5.854219913482666
],
[
4.365660190582275,
5.414760112762451,
12.77280044555664
],
[
2.3958499431610107,
2.6502699851989746,
4.520080089569092
],
[
5.451859951019287,
5.980269908905029,
4.881959915161133
],
[
2.8931500911712646,
6.508530139923096,
2.9470200538635254
],
[
10.790300369262695,
7.725150108337402,
3.2584500312805176
],
[
5.845369815826416,
10.529500007629395,
2.389659881591797
],
[
0.6697059869766235,
10.836099624633789,
4.987060070037842
],
[
7.300950050354004,
4.266839981079102,
1.587630033493042
],
[
7.636740207672119,
3.780240058898926,
6.989759922027588
],
[
12.378100395202637,
4.8993401527404785,
5.4150800704956055
],
[
2.3865599632263184,
0.6213510036468506,
7.863100051879883
],
[
0.5056120157241821,
4.26708984375,
1.9270100593566895
],
[
10.50790023803711,
1.6415599584579468,
9.804140090942383
],
[
6.076399803161621,
6.743199825286865,
8.445929527282715
],
[
8.16154956817627,
8.761639595031738,
11.570699691772461
],
[
8.914389610290527,
5.33519983291626,
9.92140007019043
],
[
3.201550006866455,
7.220580101013184,
6.5844597816467285
],
[
2.1827099323272705,
9.975110054016113,
8.695449829101562
],
[
5.4134697914123535,
0.7151790261268616,
9.57075023651123
],
[
2.429810047149658,
8.609219551086426,
0.11497200280427933
],
[
9.80109977722168,
7.685160160064697,
8.0649995803833
],
[
9.277680397033691,
0.5331270098686218,
6.833209991455078
],
[
11.521300315856934,
10.642800331115723,
0.6591410040855408
],
[
6.212759971618652,
9.755760192871094,
8.831219673156738
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.021_set.000_89"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/0344/MD_8705414412467273396410344.json
| null |
{"dipole": [[-0.23551665246486664, -0.5469045042991638, -1.771700382232666], [-0.7731651663780212, 0.061150602996349335, 0.6976199746131897], [0.8155950307846069, -0.8895770311355591, 0.2695848047733307], [0.5695065259933472, -0.06211733818054199, 1.7166746854782104], [-0.28712382912635803, -0.8764212131500244, 0.3693050444126129], [-0.3040185570716858, 0.8914189338684082, 0.39803916215896606], [-0.8931164145469666, -0.08837755769491196, -0.5100086331367493], [0.48882997035980225, -0.27077263593673706, 0.7103649377822876], [-0.5475298166275024, 0.1967572718858719, -0.3486210107803345], [2.085214138031006, -1.527601957321167, -2.191033363342285], [0.06913130730390549, 0.21886412799358368, -0.219209685921669], [0.8820806741714478, -1.0205464363098145, 1.3822965621948242], [0.9599193334579468, 0.4851357936859131, -1.3652902841567993], [0.4045034348964691, -0.7300688624382019, 0.1057448461651802], [-1.4391183853149414, 2.2578847408294678, 0.534581184387207], [0.04486163705587387, -0.2657492160797119, -0.03355289623141289], [1.2811765670776367, -1.424769639968872, 1.2202825546264648], [-0.053082481026649475, 0.6196600198745728, -0.7278623580932617], [-0.599714457988739, 1.9394700527191162, -0.837874710559845], [-0.8934480547904968, -0.18236732482910156, 0.2587491273880005], [0.25310710072517395, 4.265870571136475, -0.6913480162620544], [-0.4061278700828552, -0.6210227012634277, -0.464736670255661], [0.377206027507782, -0.3851594924926758, -0.5798454880714417], [0.7382521629333496, -1.8421460390090942, -0.5586426258087158], [-0.3162652254104614, -0.5662983059883118, 0.9722009301185608], [0.17832966148853302, 0.0478472001850605, 0.2746966481208801], [-0.2788788080215454, 0.1233815848827362, -0.0365518294274807], [-0.41637420654296875, 1.2690929174423218, -0.4872934818267822], [-0.6484337449073792, 0.967147171497345, 0.4006699323654175], [-0.067814901471138, 0.20396406948566437, 0.3277159035205841], [-0.726881742477417, -0.25944334268569946, -0.8946431279182434], [-0.5413447618484497, -0.28311392664909363, 0.3656890392303467], [-0.3581068515777588, -1.1614768505096436, 0.11121049523353577], [0.5526580810546875, 2.756690502166748, 0.8954339623451233], [-0.28512969613075256, -0.6370890140533447, -0.156641885638237], [-0.7346274256706238, -0.7069042325019836, 0.8348860740661621], [-0.050959262996912, -0.03253885358572006, 0.49064722657203674], [-0.17247062921524048, -0.054200395941734314, 0.9374926090240479], [0.1231147050857544, 0.38322293758392334, -1.4316792488098145], [-0.03397558629512787, 0.591008186340332, -0.7676928639411926], [-0.06793728470802307, 0.47065430879592896, 0.011121563613414764], [-1.0551174879074097, 0.5676908493041992, 0.5892186760902405], [-1.5680726766586304, -1.1411471366882324, -0.44262105226516724], [0.5990572571754456, -0.044980935752391815, 0.06791157275438309], [0.40535858273506165, 1.0343332290649414, -0.1509108990430832], [0.10243737697601318, -2.10360050201416, -2.5704219341278076], [0.1711501032114029, -0.6151040196418762, -0.09270266443490982], [0.4036693572998047, 0.5850776433944702, 0.2483089119195938], [0.5959271788597107, -0.18507160246372223, -0.30084168910980225], [-0.1758362054824829, 0.3497214615345001, 0.4961128532886505], [0.13339552283287048, 0.577147364616394, 0.3247550129890442], [0.3714107573032379, 0.1740575134754181, -0.2628726661205292], [1.210026502609253, 0.03691846877336502, -0.2776883840560913], [0.056326184421777725, 0.7965611815452576, 0.45062491297721863], [0.4114850163459778, -0.05831364914774895, 0.6008755564689636], [0.29315152764320374, 0.10845787078142166, -0.33291003108024597], [-1.1433546543121338, 0.4743993878364563, 0.2751121520996094], [0.2658911347389221, -0.4096384346485138, 0.280849814414978], [0.5007902383804321, -0.031138116493821144, 0.035383522510528564], [0.051192205399274826, 0.35048970580101013, 0.025820046663284302], [0.5578898191452026, -0.26954108476638794, 0.4298318922519684], [-1.9620165824890137, -3.322808265686035, 1.850701093673706], [1.2420531511306763, -0.4175965189933777, 0.03902523219585419], [-0.15898673236370087, 0.23018109798431396, -0.4939197301864624]], "hash": "8705414412467273396410344710705810734931233184481602883926629794130164334031022932484831954616833397474308800815445162574594068158989680681467892093939787", "id": "MD_8705414412467273396410344"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902401834353464760254048
|
4902401834353464760254048683564261558164222705335235009092399111074542500089381979185133128373167336651230168440125274705770281709679366384662161948348722
| 2025-04-16T18:28:20
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,494.141602
|
[
[
1.5395780801773071,
1.2948075532913208,
-1.9493569135665894
],
[
0.5016428232192993,
-1.2994998693466187,
-0.2359521985054016
],
[
-0.015558773651719093,
-0.08553237468004227,
0.08140163868665695
],
[
0.9034203290939331,
0.6862243413925171,
0.17329852283000946
],
[
3.151766777038574,
3.533473253250122,
-2.5971171855926514
],
[
2.9869558811187744,
-0.20124949514865875,
-0.35643717646598816
],
[
-0.4963020980358124,
1.7638081312179565,
-0.7349318265914917
],
[
-0.23214490711688995,
-0.6381344199180603,
-0.3501117527484894
],
[
0.009477600455284119,
0.25117775797843933,
0.001709783566184342
],
[
0.7011598944664001,
-0.015174650587141514,
-1.3336888551712036
],
[
-0.1660449206829071,
0.6267958879470825,
-0.09771888703107834
],
[
-0.7135412693023682,
-0.366018146276474,
0.5115929841995239
],
[
-0.14697299897670746,
-0.7814487814903259,
0.8261509537696838
],
[
0.0029629392083734274,
0.1524268239736557,
0.24157416820526123
],
[
-0.24905556440353394,
0.5386322140693665,
-1.4394655227661133
],
[
0.10682316869497299,
-1.0328105688095093,
0.1321870982646942
],
[
-0.3438027799129486,
-0.4812174439430237,
-0.018604502081871033
],
[
-3.22837233543396,
-2.5171151161193848,
3.1855454444885254
],
[
0.36607006192207336,
-0.17797793447971344,
0.9683293700218201
],
[
-1.2508751153945923,
2.0868277549743652,
-1.3399015665054321
],
[
0.1403832584619522,
0.6304432153701782,
-0.3206119239330292
],
[
-0.2541458308696747,
-0.14986035227775574,
-0.13329832255840302
],
[
1.7129974365234375,
-0.46488991379737854,
0.826896607875824
],
[
0.12662528455257416,
1.9379504919052124,
0.12243901938199997
],
[
-0.409269243478775,
-0.08235397934913635,
-0.08847320079803467
],
[
0.5243610739707947,
-0.20268315076828003,
0.418578177690506
],
[
0.8069155216217041,
0.3301008641719818,
0.21969819068908691
],
[
-0.8080776929855347,
-0.6604068875312805,
-0.13938002288341522
],
[
1.2238008975982666,
-0.09065297991037369,
-0.46966856718063354
],
[
0.3980422616004944,
-0.3893899619579315,
0.1310300976037979
],
[
-0.712451159954071,
-0.9169207215309143,
1.0326871871948242
],
[
-0.4544558525085449,
-0.10031519085168839,
0.45470166206359863
],
[
0.06148022040724754,
0.29428228735923767,
1.0867184400558472
],
[
-0.5488277077674866,
0.676517903804779,
-2.7100167274475098
],
[
-1.0438693761825562,
-0.08165669441223145,
0.8106518387794495
],
[
0.36013391613960266,
-0.22011831402778625,
-0.10044528543949127
],
[
-0.9615925550460815,
-1.426897406578064,
-0.4531733989715576
],
[
0.6919923424720764,
-0.6007449626922607,
-0.7893688082695007
],
[
1.8724465370178223,
1.0259920358657837,
-0.09806393086910248
],
[
-0.6944806575775146,
-0.3122265338897705,
0.6182613372802734
],
[
0.08395937085151672,
0.14642740786075592,
-0.6983923316001892
],
[
-0.8906270265579224,
2.3943865299224854,
-1.2558141946792603
],
[
-1.259796380996704,
-0.115252785384655,
-0.23630495369434357
],
[
-0.17303422093391418,
-0.060830242931842804,
0.10637733340263367
],
[
2.225346803665161,
1.7451059818267822,
0.23599384725093842
],
[
-0.4132935106754303,
0.9330317378044128,
-0.1737062931060791
],
[
0.28885623812675476,
-0.5269629955291748,
0.9628729820251465
],
[
0.7469388842582703,
0.05873119458556175,
1.9573227167129517
],
[
3.022036552429199,
1.6061670780181885,
-7.88916015625
],
[
0.03050202503800392,
-0.8370323777198792,
1.344321846961975
],
[
-3.631699562072754,
-2.803102970123291,
6.465249061584473
],
[
-0.2896692156791687,
-0.6921631097793579,
0.2950248420238495
],
[
-1.9374768733978271,
-2.2067196369171143,
1.27788507938385
],
[
-0.16434697806835175,
-0.02000523917376995,
0.9437845945358276
],
[
0.0039070481434464455,
-1.505432367324829,
0.6781850457191467
],
[
-0.13024745881557465,
-1.0192793607711792,
-0.10458321869373322
],
[
0.49677416682243347,
-0.6275173425674438,
1.5378286838531494
],
[
-0.9136322736740112,
1.5257846117019653,
-1.4763047695159912
],
[
-0.027207927778363228,
-2.910256862640381,
-1.1990184783935547
],
[
-0.2567436695098877,
0.5486698150634766,
-0.4744240641593933
],
[
-0.2298874706029892,
-0.07428842782974243,
0.6632900834083557
],
[
-0.7968835830688477,
0.8152561783790588,
-0.681797444820404
],
[
0.649878740310669,
0.7138436436653137,
0.5151909589767456
],
[
-1.8923124074935913,
0.3759729266166687,
1.1178380250930786
]
] |
[] | null | null | null | null | null | null | 8.599496
| 1.700792
| null |
CO_1085983904214078957271370
|
10859839042140789572713700999080697202526800794627007805225882817913658480750855900214196200875145778434723450206301699005932118685612210721012913932183884
|
12410722153895232095263970574998153611934564108265602872625271723524102138895854520562002509274644024169461064343646794749657512439296496985242752688704664
|
[
[
11.878000259399414,
0,
0
],
[
0,
12.138999938964844,
0
],
[
0,
0,
11.972000122070312
]
] |
[
[
11.315400123596191,
2.4825398921966553,
2.407599925994873
],
[
5.034060001373291,
2.1407599449157715,
0.8232010006904602
],
[
0.5132570266723633,
7.143869876861572,
1.5006400346755981
],
[
6.122729778289795,
3.437000036239624,
2.351789951324463
],
[
10.463199615478516,
7.3061699867248535,
11.437100410461426
],
[
10.556599617004395,
2.1118500232696533,
6.68228006362915
],
[
5.109769821166992,
1.2582800388336182,
5.99629020690918
],
[
8.11713981628418,
6.401209831237793,
3.653130054473877
],
[
5.893670082092285,
5.453320026397705,
8.354049682617188
],
[
1.917199969291687,
4.916940212249756,
3.4154300689697266
],
[
0.3484730124473572,
6.595660209655762,
9.378390312194824
],
[
4.783559799194336,
8.663430213928223,
6.365990161895752
],
[
5.696690082550049,
11.348199844360352,
6.96382999420166
],
[
7.565400123596191,
6.232120037078857,
6.172999858856201
],
[
5.047959804534912,
3.5523600578308105,
10.924300193786621
],
[
2.8418900966644287,
5.70442008972168,
8.719619750976562
],
[
0.7168490290641785,
11.800100326538086,
2.419490098953247
],
[
9.276260375976562,
5.918389797210693,
0.5905510187149048
],
[
6.125820159912109,
3.692199945449829,
4.767000198364258
],
[
9.92251968383789,
4.326399803161621,
6.385990142822266
],
[
2.0482900142669678,
7.27331018447876,
6.885839939117432
],
[
10.96030044555664,
5.502739906311035,
3.3378798961639404
],
[
3.5546300411224365,
7.618269920349121,
10.203200340270996
],
[
4.085619926452637,
1.5785800218582153,
3.4969000816345215
],
[
8.943880081176758,
7.127880096435547,
9.201140403747559
],
[
2.741379976272583,
11.464300155639648,
5.242760181427002
],
[
7.012979984283447,
0.6572710275650024,
4.008279800415039
],
[
4.548840045928955,
8.450309753417969,
2.751660108566284
],
[
3.965240001678467,
10.697500228881836,
0.3225429952144623
],
[
9.341349601745605,
10.737799644470215,
9.943840026855469
],
[
7.036980152130127,
9.553779602050781,
5.768010139465332
],
[
2.413360118865967,
8.86631965637207,
0.7893360257148743
],
[
1.4610999822616577,
1.7904499769210815,
4.049139976501465
],
[
9.263250350952148,
10.469499588012695,
4.996399879455566
],
[
0.883467972278595,
5.008240222930908,
5.71914005279541
],
[
3.332200050354004,
3.5252699851989746,
7.210410118103027
],
[
4.926149845123291,
11.322500228881836,
3.3122498989105225
],
[
1.342020034790039,
8.806170463562012,
4.692619800567627
],
[
2.0202701091766357,
3.483989953994751,
10.792499542236328
],
[
8.26138973236084,
3.294100046157837,
11.693699836730957
],
[
6.074540138244629,
8.688150405883789,
9.005120277404785
],
[
2.790220022201538,
9.46362018585205,
8.768320083618164
],
[
2.783900022506714,
0.8396710157394409,
0.697829008102417
],
[
4.749350070953369,
0.7507529854774475,
9.168439865112305
],
[
11.782600402832031,
10.95580005645752,
5.729459762573242
],
[
10.652099609375,
4.4471001625061035,
8.91450023651123
],
[
-0.1707029938697815,
9.792269706726074,
8.385950088500977
],
[
7.147600173950195,
9.291970252990723,
3.031369924545288
],
[
0.7528640031814575,
1.6949399709701538,
8.783869743347168
],
[
2.659519910812378,
6.113180160522461,
0.11544600129127502
],
[
11.849100112915039,
0.9508860111236572,
10.840700149536133
],
[
9.817520141601562,
0.511663019657135,
1.400629997253418
],
[
9.048489570617676,
0.31988999247550964,
7.071360111236572
],
[
7.720699787139893,
1.2796800136566162,
9.60260009765625
],
[
9.65740966796875,
8.124340057373047,
6.7412800788879395
],
[
11.619000434875488,
10.216300010681152,
11.742300033569336
],
[
11.145000457763672,
4.163430213928223,
11.65839958190918
],
[
6.644750118255615,
8.397359848022461,
0.6059749722480774
],
[
6.449210166931152,
6.091730117797852,
11.475000381469727
],
[
4.473179817199707,
5.874969959259033,
4.756810188293457
],
[
7.365429878234863,
11.39229965209961,
11.668399810791016
],
[
7.5128397941589355,
3.3102200031280518,
7.621449947357178
],
[
9.949819564819336,
8.135390281677246,
2.498039960861206
],
[
9.58257007598877,
2.2860898971557617,
4.0953898429870605
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.024_set.000_3"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3179/MD_1155699082819062970033179.json
| null |
{"dipole": [[1.5395780801773071, 1.2948075532913208, -1.9493569135665894], [0.5016428232192993, -1.2994998693466187, -0.2359521985054016], [-0.015558773651719093, -0.08553237468004227, 0.08140163868665695], [0.9034203290939331, 0.6862243413925171, 0.17329852283000946], [3.151766777038574, 3.533473253250122, -2.5971171855926514], [2.9869558811187744, -0.20124949514865875, -0.35643717646598816], [-0.4963020980358124, 1.7638081312179565, -0.7349318265914917], [-0.23214490711688995, -0.6381344199180603, -0.3501117527484894], [0.009477600455284119, 0.25117775797843933, 0.001709783566184342], [0.7011598944664001, -0.015174650587141514, -1.3336888551712036], [-0.1660449206829071, 0.6267958879470825, -0.09771888703107834], [-0.7135412693023682, -0.366018146276474, 0.5115929841995239], [-0.14697299897670746, -0.7814487814903259, 0.8261509537696838], [0.0029629392083734274, 0.1524268239736557, 0.24157416820526123], [-0.24905556440353394, 0.5386322140693665, -1.4394655227661133], [0.10682316869497299, -1.0328105688095093, 0.1321870982646942], [-0.3438027799129486, -0.4812174439430237, -0.018604502081871033], [-3.22837233543396, -2.5171151161193848, 3.1855454444885254], [0.36607006192207336, -0.17797793447971344, 0.9683293700218201], [-1.2508751153945923, 2.0868277549743652, -1.3399015665054321], [0.1403832584619522, 0.6304432153701782, -0.3206119239330292], [-0.2541458308696747, -0.14986035227775574, -0.13329832255840302], [1.7129974365234375, -0.46488991379737854, 0.826896607875824], [0.12662528455257416, 1.9379504919052124, 0.12243901938199997], [-0.409269243478775, -0.08235397934913635, -0.08847320079803467], [0.5243610739707947, -0.20268315076828003, 0.418578177690506], [0.8069155216217041, 0.3301008641719818, 0.21969819068908691], [-0.8080776929855347, -0.6604068875312805, -0.13938002288341522], [1.2238008975982666, -0.09065297991037369, -0.46966856718063354], [0.3980422616004944, -0.3893899619579315, 0.1310300976037979], [-0.712451159954071, -0.9169207215309143, 1.0326871871948242], [-0.4544558525085449, -0.10031519085168839, 0.45470166206359863], [0.06148022040724754, 0.29428228735923767, 1.0867184400558472], [-0.5488277077674866, 0.676517903804779, -2.7100167274475098], [-1.0438693761825562, -0.08165669441223145, 0.8106518387794495], [0.36013391613960266, -0.22011831402778625, -0.10044528543949127], [-0.9615925550460815, -1.426897406578064, -0.4531733989715576], [0.6919923424720764, -0.6007449626922607, -0.7893688082695007], [1.8724465370178223, 1.0259920358657837, -0.09806393086910248], [-0.6944806575775146, -0.3122265338897705, 0.6182613372802734], [0.08395937085151672, 0.14642740786075592, -0.6983923316001892], [-0.8906270265579224, 2.3943865299224854, -1.2558141946792603], [-1.259796380996704, -0.115252785384655, -0.23630495369434357], [-0.17303422093391418, -0.060830242931842804, 0.10637733340263367], [2.225346803665161, 1.7451059818267822, 0.23599384725093842], [-0.4132935106754303, 0.9330317378044128, -0.1737062931060791], [0.28885623812675476, -0.5269629955291748, 0.9628729820251465], [0.7469388842582703, 0.05873119458556175, 1.9573227167129517], [3.022036552429199, 1.6061670780181885, -7.88916015625], [0.03050202503800392, -0.8370323777198792, 1.344321846961975], [-3.631699562072754, -2.803102970123291, 6.465249061584473], [-0.2896692156791687, -0.6921631097793579, 0.2950248420238495], [-1.9374768733978271, -2.2067196369171143, 1.27788507938385], [-0.16434697806835175, -0.02000523917376995, 0.9437845945358276], [0.0039070481434464455, -1.505432367324829, 0.6781850457191467], [-0.13024745881557465, -1.0192793607711792, -0.10458321869373322], [0.49677416682243347, -0.6275173425674438, 1.5378286838531494], [-0.9136322736740112, 1.5257846117019653, -1.4763047695159912], [-0.027207927778363228, -2.910256862640381, -1.1990184783935547], [-0.2567436695098877, 0.5486698150634766, -0.4744240641593933], [-0.2298874706029892, -0.07428842782974243, 0.6632900834083557], [-0.7968835830688477, 0.8152561783790588, -0.681797444820404], [0.649878740310669, 0.7138436436653137, 0.5151909589767456], [-1.8923124074935913, 0.3759729266166687, 1.1178380250930786]], "hash": "11556990828190629700331790824120294486527958808118173152882362609931517368523021358829006096466758413486708584371811973757889148329128338226280648249711436", "id": "MD_1155699082819062970033179"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
PO_4902047547271703196964645
|
490204754727170319696464541669742187211970820297500822905494544702129549096315828725194594166959966724046102722800049689099828702949404181451589831435528
| 2025-04-16T21:43:16
|
DS_0gyf3srv7xh7_0
| 1
|
SIESTA
|
DFT-GGA
| -10,492.56543
|
[
[
-0.3850077986717224,
-1.3772766590118408,
0.17961418628692627
],
[
0.4288384020328522,
-0.7113723158836365,
0.4689553380012512
],
[
-0.7016910910606384,
0.7446871399879456,
-0.30047711730003357
],
[
2.3809022903442383,
2.489631175994873,
-1.8716139793395996
],
[
0.605297327041626,
-1.0449528694152832,
1.527277946472168
],
[
-0.4260852634906769,
0.26628196239471436,
0.16314421594142914
],
[
-0.057299092411994934,
-0.24803535640239716,
-0.3756299316883087
],
[
0.1719764620065689,
0.13532383739948273,
0.24414733052253723
],
[
-0.17050012946128845,
-0.992911696434021,
0.10135185718536377
],
[
-0.9517848491668701,
0.01622520387172699,
1.246817946434021
],
[
-1.488924264907837,
0.7283390164375305,
-2.0567405223846436
],
[
0.7476556897163391,
-0.16882839798927307,
1.2672864198684692
],
[
-0.06512604653835297,
-0.9602674245834351,
-0.20075584948062897
],
[
-0.24033695459365845,
0.22087730467319489,
-0.8011105060577393
],
[
-0.06747088581323624,
0.29335516691207886,
-0.7033653855323792
],
[
0.05290713161230087,
0.40097177028656006,
-2.203913688659668
],
[
-2.7149887084960938,
-1.7701952457427979,
0.4290662109851837
],
[
0.5458986759185791,
0.2529749572277069,
-0.3513222336769104
],
[
-3.6512210369110107,
-0.6751480102539062,
0.8565465807914734
],
[
-1.6488397121429443,
-1.3303807973861694,
-1.6897300481796265
],
[
0.09665702283382416,
0.8309419751167297,
0.8106322884559631
],
[
-0.292538046836853,
-0.21310947835445404,
-0.8515807390213013
],
[
3.721139669418335,
-1.1265817880630493,
-0.9110709428787231
],
[
3.0152175426483154,
1.8353573083877563,
-0.250146746635437
],
[
5.129141807556152,
-3.2500686645507812,
0.6189411282539368
],
[
0.6616877913475037,
0.13590388000011444,
-0.06186588481068611
],
[
-3.4275505542755127,
-1.4990261793136597,
0.953593373298645
],
[
-0.23126403987407684,
0.8749911189079285,
-0.8773617148399353
],
[
-0.8608660101890564,
-0.6402406692504883,
-1.3224027156829834
],
[
0.7094017863273621,
-0.3220388889312744,
-0.281643271446228
],
[
-6.231406211853027,
1.9589343070983887,
3.402623176574707
],
[
-0.943202018737793,
-0.7202610969543457,
0.245326429605484
],
[
1.6125609874725342,
2.8855223655700684,
-4.600459575653076
],
[
0.737643837928772,
-0.23729893565177917,
0.9483221173286438
],
[
-0.3413926064968109,
0.3178104758262634,
-1.7746704816818237
],
[
0.5655650496482849,
0.1606600135564804,
0.5370530486106873
],
[
0.4083307683467865,
-1.9128364324569702,
-0.04863036051392555
],
[
-0.032224662601947784,
-0.08357781916856766,
0.9204132556915283
],
[
-1.064347743988037,
0.0826861634850502,
0.46148523688316345
],
[
0.10197868943214417,
-1.782332420349121,
2.0035970211029053
],
[
0.09318295121192932,
0.6795060634613037,
0.4735961854457855
],
[
0.1493944674730301,
-0.911729633808136,
-1.3680968284606934
],
[
-0.03551516309380531,
1.3290458917617798,
-0.12380941212177277
],
[
-0.15540672838687897,
1.2075273990631104,
-0.6489006876945496
],
[
0.285789430141449,
-0.026685994118452072,
-0.035396378487348557
],
[
1.6257275342941284,
0.5124285817146301,
2.0624947547912598
],
[
2.9820055961608887,
1.2703368663787842,
-1.1004481315612793
],
[
-0.9652044773101807,
-0.3975532352924347,
-0.03288440778851509
],
[
3.024432420730591,
1.5667644739151,
1.0766087770462036
],
[
-2.2661795616149902,
-0.41476163268089294,
1.1999796628952026
],
[
-0.09274483472108841,
-0.05814601108431816,
0.08026624470949173
],
[
-0.4655229151248932,
0.1859334409236908,
1.8400989770889282
],
[
-0.32769685983657837,
0.5641401410102844,
0.7092089653015137
],
[
-1.110878586769104,
0.2897684574127197,
0.3889564871788025
],
[
-1.2226969003677368,
-0.7143738269805908,
-0.47854503989219666
],
[
1.2720907926559448,
0.549506425857544,
0.1352199763059616
],
[
0.2980618178844452,
0.5782395601272583,
0.5047090649604797
],
[
-0.6324682235717773,
0.7077475786209106,
0.08958083391189575
],
[
0.7937489151954651,
-0.4177384376525879,
0.8235633969306946
],
[
1.6610653400421143,
-0.6896315813064575,
1.414557695388794
],
[
-0.5548636317253113,
0.5033330321311951,
1.3121172189712524
],
[
0.07573801279067993,
-0.05272046849131584,
-4.153609752655029
],
[
-0.016596470028162003,
0.063779816031456,
0.1319994032382965
],
[
-0.11407110840082169,
0.11073124408721924,
-0.15320637822151184
]
] |
[] | null | null | null | null | null | null | 7.365167
| 1.856083
| null |
CO_8998533523094823523208256
|
8998533523094823523208256166285513562834769947353742409751104363365869541086326745345137311817604523843240541215193491551359431003060366390422368959739865
|
3391089995816205271288205000798029389704598733447059371896900738318568845128156313756146374283591680166459523740638653876138115802202183898834537548617672
|
[
[
12.281999588012695,
0,
0
],
[
0,
12.163999557495117,
0
],
[
0,
0,
12.02400016784668
]
] |
[
[
5.666409969329834,
2.886810064315796,
3.5782198905944824
],
[
4.237579822540283,
8.120750427246094,
11.74839973449707
],
[
0.6095150113105774,
5.54665994644165,
9.652870178222656
],
[
10.097200393676758,
5.212940216064453,
10.864100456237793
],
[
5.867119789123535,
1.07082998752594,
10.030200004577637
],
[
4.8873701095581055,
5.338819980621338,
10.065699577331543
],
[
3.959290027618408,
7.9762701988220215,
9.212459564208984
],
[
0.36954399943351746,
0.094200000166893,
5.225510120391846
],
[
12.170999526977539,
1.0770699977874756,
9.265119552612305
],
[
0.831902027130127,
9.350760459899902,
11.32129955291748
],
[
1.5417399406433105,
-0.19054600596427917,
7.905010223388672
],
[
2.852839946746826,
10.059499740600586,
0.3739260137081146
],
[
11.313599586486816,
11.973099708557129,
2.0239899158477783
],
[
8.688579559326172,
10.48009967803955,
3.3108201026916504
],
[
7.625840187072754,
1.0198400020599365,
8.330860137939453
],
[
7.447189807891846,
6.846020221710205,
9.031550407409668
],
[
8.709799766540527,
4.032219886779785,
0.06874100118875504
],
[
7.22068977355957,
9.862350463867188,
5.570320129394531
],
[
3.3985300064086914,
2.6403400897979736,
0.9936680197715759
],
[
2.971489906311035,
10.808899879455566,
3.2400999069213867
],
[
9.85673999786377,
8.151670455932617,
9.418510437011719
],
[
12.012299537658691,
6.1703901290893555,
4.273719787597656
],
[
5.57144021987915,
2.679110050201416,
0.7587980031967163
],
[
10.45199966430664,
4.386459827423096,
2.218019962310791
],
[
1.2532299757003784,
7.496270179748535,
5.9783101081848145
],
[
5.8302202224731445,
10.73900032043457,
7.656559944152832
],
[
3.5743300914764404,
7.894390106201172,
3.4878199100494385
],
[
11.538900375366211,
3.154510021209717,
10.310099601745605
],
[
9.328530311584473,
7.214270114898682,
5.5360798835754395
],
[
5.898119926452637,
12.42549991607666,
2.2138500213623047
],
[
9.909629821777344,
9.33428955078125,
6.826290130615234
],
[
9.029279708862305,
1.0639100074768066,
2.1540300846099854
],
[
11.694299697875977,
8.772379875183105,
5.726359844207764
],
[
1.293220043182373,
1.2142499685287476,
2.757859945297241
],
[
3.8533899784088135,
2.3032500743865967,
9.260359764099121
],
[
8.98921012878418,
6.948470115661621,
1.9234100580215454
],
[
10.106499671936035,
6.1521100997924805,
7.834310054779053
],
[
11.672200202941895,
2.266580104827881,
0.6676139831542969
],
[
2.685149908065796,
1.9677499532699585,
6.0343499183654785
],
[
10.266200065612793,
1.7882599830627441,
7.4202799797058105
],
[
7.323080062866211,
10.325599670410156,
0.6106119751930237
],
[
1.1000200510025024,
8.280839920043945,
9.085559844970703
],
[
4.581470012664795,
5.10250997543335,
1.111649990081787
],
[
1.9571199417114258,
0.18353399634361267,
11.888299942016602
],
[
1.6028399467468262,
6.634099960327148,
1.269629955291748
],
[
-0.014957999810576439,
4.001830101013184,
6.981649875640869
],
[
5.6639299392700195,
8.712140083312988,
2.8080599308013916
],
[
3.251230001449585,
9.493680000305176,
5.924910068511963
],
[
4.213819980621338,
12.151300430297852,
4.887070178985596
],
[
8.169380187988281,
3.6521499156951904,
2.6077098846435547
],
[
8.786419868469238,
1.3259700536727905,
11.39050006866455
],
[
7.096149921417236,
6.83390998840332,
11.483099937438965
],
[
4.8900299072265625,
5.272550106048584,
4.143330097198486
],
[
8.829279899597168,
10.817399978637695,
8.642740249633789
],
[
7.76170015335083,
1.3710299730300903,
5.524050235748291
],
[
2.5179200172424316,
5.129079818725586,
6.68356990814209
],
[
10.741600036621094,
10.498600006103516,
11.074799537658691
],
[
8.05286979675293,
4.18080997467041,
6.124020099639893
],
[
5.826729774475098,
7.690030097961426,
6.361999988555908
],
[
3.4095098972320557,
11.0024995803833,
9.147540092468262
],
[
2.1711699962615967,
3.8149900436401367,
10.767800331115723
],
[
10.637299537658691,
3.2278800010681152,
5.068749904632568
],
[
7.014319896697998,
4.088240146636963,
8.904419898986816
],
[
0.31949400901794434,
9.039990425109863,
2.2769899368286133
]
] |
[
true,
true,
true
] |
Ge32Te32
|
GeTe
|
AB
|
[
"Ge",
"Te"
] |
[
0.5,
0.5
] |
[
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
32,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | 64
| 2
| 0
|
[
0,
0,
0
] |
[
"data.026_set.000_177"
] | null |
data/MD/5202/MD_1086845055867124744315202.json
|
data/MD/3991/MD_1235120738392638125943991.json
| null |
{"dipole": [[-0.3850077986717224, -1.3772766590118408, 0.17961418628692627], [0.4288384020328522, -0.7113723158836365, 0.4689553380012512], [-0.7016910910606384, 0.7446871399879456, -0.30047711730003357], [2.3809022903442383, 2.489631175994873, -1.8716139793395996], [0.605297327041626, -1.0449528694152832, 1.527277946472168], [-0.4260852634906769, 0.26628196239471436, 0.16314421594142914], [-0.057299092411994934, -0.24803535640239716, -0.3756299316883087], [0.1719764620065689, 0.13532383739948273, 0.24414733052253723], [-0.17050012946128845, -0.992911696434021, 0.10135185718536377], [-0.9517848491668701, 0.01622520387172699, 1.246817946434021], [-1.488924264907837, 0.7283390164375305, -2.0567405223846436], [0.7476556897163391, -0.16882839798927307, 1.2672864198684692], [-0.06512604653835297, -0.9602674245834351, -0.20075584948062897], [-0.24033695459365845, 0.22087730467319489, -0.8011105060577393], [-0.06747088581323624, 0.29335516691207886, -0.7033653855323792], [0.05290713161230087, 0.40097177028656006, -2.203913688659668], [-2.7149887084960938, -1.7701952457427979, 0.4290662109851837], [0.5458986759185791, 0.2529749572277069, -0.3513222336769104], [-3.6512210369110107, -0.6751480102539062, 0.8565465807914734], [-1.6488397121429443, -1.3303807973861694, -1.6897300481796265], [0.09665702283382416, 0.8309419751167297, 0.8106322884559631], [-0.292538046836853, -0.21310947835445404, -0.8515807390213013], [3.721139669418335, -1.1265817880630493, -0.9110709428787231], [3.0152175426483154, 1.8353573083877563, -0.250146746635437], [5.129141807556152, -3.2500686645507812, 0.6189411282539368], [0.6616877913475037, 0.13590388000011444, -0.06186588481068611], [-3.4275505542755127, -1.4990261793136597, 0.953593373298645], [-0.23126403987407684, 0.8749911189079285, -0.8773617148399353], [-0.8608660101890564, -0.6402406692504883, -1.3224027156829834], [0.7094017863273621, -0.3220388889312744, -0.281643271446228], [-6.231406211853027, 1.9589343070983887, 3.402623176574707], [-0.943202018737793, -0.7202610969543457, 0.245326429605484], [1.6125609874725342, 2.8855223655700684, -4.600459575653076], [0.737643837928772, -0.23729893565177917, 0.9483221173286438], [-0.3413926064968109, 0.3178104758262634, -1.7746704816818237], [0.5655650496482849, 0.1606600135564804, 0.5370530486106873], [0.4083307683467865, -1.9128364324569702, -0.04863036051392555], [-0.032224662601947784, -0.08357781916856766, 0.9204132556915283], [-1.064347743988037, 0.0826861634850502, 0.46148523688316345], [0.10197868943214417, -1.782332420349121, 2.0035970211029053], [0.09318295121192932, 0.6795060634613037, 0.4735961854457855], [0.1493944674730301, -0.911729633808136, -1.3680968284606934], [-0.03551516309380531, 1.3290458917617798, -0.12380941212177277], [-0.15540672838687897, 1.2075273990631104, -0.6489006876945496], [0.285789430141449, -0.026685994118452072, -0.035396378487348557], [1.6257275342941284, 0.5124285817146301, 2.0624947547912598], [2.9820055961608887, 1.2703368663787842, -1.1004481315612793], [-0.9652044773101807, -0.3975532352924347, -0.03288440778851509], [3.024432420730591, 1.5667644739151, 1.0766087770462036], [-2.2661795616149902, -0.41476163268089294, 1.1999796628952026], [-0.09274483472108841, -0.05814601108431816, 0.08026624470949173], [-0.4655229151248932, 0.1859334409236908, 1.8400989770889282], [-0.32769685983657837, 0.5641401410102844, 0.7092089653015137], [-1.110878586769104, 0.2897684574127197, 0.3889564871788025], [-1.2226969003677368, -0.7143738269805908, -0.47854503989219666], [1.2720907926559448, 0.549506425857544, 0.1352199763059616], [0.2980618178844452, 0.5782395601272583, 0.5047090649604797], [-0.6324682235717773, 0.7077475786209106, 0.08958083391189575], [0.7937489151954651, -0.4177384376525879, 0.8235633969306946], [1.6610653400421143, -0.6896315813064575, 1.414557695388794], [-0.5548636317253113, 0.5033330321311951, 1.3121172189712524], [0.07573801279067993, -0.05272046849131584, -4.153609752655029], [-0.016596470028162003, 0.063779816031456, 0.1319994032382965], [-0.11407110840082169, 0.11073124408721924, -0.15320637822151184]], "hash": "12351207383926381259439915802169069568630416026982578491567271070451368344310004315864998940069314042147240205426368255720283650591653177027536378675188322", "id": "MD_1235120738392638125943991"}
|
{"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"}
|
End of preview. Expand
in Data Studio
Cite this dataset
Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0f
Cite this dataset
Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0gyf3srv7xh7_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NVNMD GeTe
Description
Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.
Dataset authors
Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengchao Shi, Junhua Li, Jie Liu
Publication
https://doi.org/10.1038/s41524-022-00773-z
Original data link
https://github.com/LiuGroupHNU/nvnmd
License
LGPL-3.0
Number of unique molecular configurations
5025
Number of atoms
321600
Elements included
Ge, Te
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 24