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_3549420272182829933619913 | 3549420272182829933619913705369229531647869326322074027942060726815533822206823088383321840500162445517898555741531091653352340240982284996008989479492320 | 2025-04-16T20:44:11 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.426758 | [
[
0.3020752966403961,
-0.8523417711257935,
-0.5976009964942932
],
[
2.474189519882202,
1.1354073286056519,
-0.038524895906448364
],
[
-0.06022089347243309,
-0.8155164122581482,
0.060015205293893814
],
[
-0.3389109969139099,
0.23559480905532837,
-0.18014074... | [] | null | null | null | null | null | null | 7.88073 | 1.494957 | null | CO_7385407731441638525628345 | 738540773144163852562834504146223866594658690291954962544239498669851267773976976356417259116148824866654566301710660438646405469411940145778359239678576 | 7371205830703612656270698476054582749370545726249021684962787397215077032916870956060432826932819454055668207937899123340098655236273969064326269320927821 | [
[
11.767999649047852,
0,
0
],
[
0,
12.234999656677246,
0
],
[
0,
0,
11.836000442504883
]
] | [
[
7.121799945831299,
10.536499977111816,
10.705900192260742
],
[
8.888750076293945,
2.3170199394226074,
1.4422999620437622
],
[
0.4437220096588135,
5.038320064544678,
10.574299812316895
],
[
7.813429832458496,
10.82759952545166,
1.4325599670410156
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.034_set.000_30"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3430/MD_4378736453059381221283430.json | null | {"dipole": [[0.3020752966403961, -0.8523417711257935, -0.5976009964942932], [2.474189519882202, 1.1354073286056519, -0.038524895906448364], [-0.06022089347243309, -0.8155164122581482, 0.060015205293893814], [-0.3389109969139099, 0.23559480905532837, -0.18014074862003326], [-1.3899188041687012, -0.4689599573612213, 0.19... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3568289181186027507969893 | 3568289181186027507969893803766188900519929798400569480966081427298358796825740959615632293893132454964071184840225778095979598299346563644165489167645439 | 2025-04-16T15:44:40 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,523.946289 | [
[
0.0819549411535263,
0.5297027826309204,
0.17727704346179962
],
[
-0.8046503663063049,
-0.2185998111963272,
-0.8189863562583923
],
[
0.2461208999156952,
0.1370541900396347,
-1.0081069469451904
],
[
0.601101815700531,
-0.44655948877334595,
-1.2805142402648... | [] | null | null | null | null | null | null | 2.318172 | 1.140436 | null | CO_9713356552634593810437693 | 9713356552634593810437693444341960620233576918153485662630577178630583031212533891830779452114907609584963665031020456124601689246822494387650655566884646 | 11059652778809851851743485592365606393445526000222947591824485449623747360079757857537997504323210804220163753798591746180838742433197142598210128677622271 | [
[
12.034000396728516,
0,
0
],
[
0,
12.361000061035156,
0
],
[
0,
0,
11.904999732971191
]
] | [
[
1.4990700483322144,
1.7038300037384033,
1.7040599584579468
],
[
4.538660049438477,
4.405759811401367,
1.9432300329208374
],
[
1.532539963722229,
4.532080173492432,
4.850249767303467
],
[
4.31689977645874,
1.6399099826812744,
4.908880233764648
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.003_set.000_31"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5099/MD_3609514927148127204035099.json | null | {"dipole": [[0.0819549411535263, 0.5297027826309204, 0.17727704346179962], [-0.8046503663063049, -0.2185998111963272, -0.8189863562583923], [0.2461208999156952, 0.1370541900396347, -1.0081069469451904], [0.601101815700531, -0.44655948877334595, -1.2805142402648926], [-0.9968691468238831, 0.14269571006298065, 0.92312216... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4012630041308410576699579 | 4012630041308410576699579621642223493552694399716048263937312324996522750833108688692134208220452164922855683291615576014728798165127941797787057024764941 | 2025-04-16T18:46:05 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.827148 | [
[
-2.0529518127441406,
-0.8087579607963562,
0.25111037492752075
],
[
0.1179514154791832,
0.8502190709114075,
-0.999710202217102
],
[
0.7280232906341553,
0.21146243810653687,
-0.014782814309000969
],
[
0.485783189535141,
1.2608705759048462,
0.38735160231590... | [] | null | null | null | null | null | null | 4.447493 | 1.469371 | null | CO_7274692536862783696886453 | 727469253686278369688645305530086021434966999563056075799503157172051281938544291003113295091251630521205580987005678319270769429653793226628395745262420 | 3427864051562613338996333735373468515738646413977911204072885959737485753461196749465396861161914675703470761436638630716196610913498039123777601098917234 | [
[
11.954999923706055,
0,
0
],
[
0,
12.37399959564209,
0
],
[
0,
0,
11.73900032043457
]
] | [
[
0.5703449845314026,
0.337211012840271,
9.68589973449707
],
[
9.744549751281738,
10.5177001953125,
5.971350193023682
],
[
6.468470096588135,
11.718799591064453,
6.498740196228027
],
[
3.1622300148010254,
1.8631199598312378,
3.9163401126861572
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.023_set.000_30"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2790/MD_1021204473128173319842790.json | null | {"dipole": [[-2.0529518127441406, -0.8087579607963562, 0.25111037492752075], [0.1179514154791832, 0.8502190709114075, -0.999710202217102], [0.7280232906341553, 0.21146243810653687, -0.014782814309000969], [0.485783189535141, 1.2608705759048462, 0.3873516023159027], [-0.49965327978134155, 1.6658357381820679, -0.26266390... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4004776094949472689427896 | 4004776094949472689427896827518624871492212932749889684987819780011922249273799443764884523818646541755848830079981045953016718428655431170478334690627257 | 2025-04-17T18:26:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.629883 | [
[
0.010419652797281742,
-0.5517443418502808,
0.2906076908111572
],
[
2.0907835960388184,
-0.42735642194747925,
-0.8826730847358704
],
[
2.6527371406555176,
-1.5355198383331299,
2.4690210819244385
],
[
-0.3616071343421936,
0.40286511182785034,
0.45550847053... | [] | null | null | null | null | null | null | 8.020715 | 1.858203 | null | CO_5577688672834697087147610 | 5577688672834697087147610761666687611119084876438951550143716415788934933046512210781845359300104421529741506356265792963862029107340659273724118140517507 | 2638776686433842773496206090959957523636276656928853822004156300059887993069285398884224312115029584224939210020013569387492981169940995964150379526157290 | [
[
11.876999855041504,
0,
0
],
[
0,
11.829000473022461,
0
],
[
0,
0,
12.1850004196167
]
] | [
[
6.043129920959473,
1.116129994392395,
6.261549949645996
],
[
6.997700214385986,
9.249170303344727,
7.101089954376221
],
[
6.746819972991943,
11.07509994506836,
2.407360076904297
],
[
3.867500066757202,
8.305780410766602,
11.082200050354004
],
[
2... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.035_set.000_110"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7287/MD_2767414172463013352667287.json | null | {"dipole": [[0.010419652797281742, -0.5517443418502808, 0.2906076908111572], [2.0907835960388184, -0.42735642194747925, -0.8826730847358704], [2.6527371406555176, -1.5355198383331299, 2.4690210819244385], [-0.3616071343421936, 0.40286511182785034, 0.4555084705352783], [-1.0077258348464966, 0.6000368595123291, -0.436680... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4001600350336750078341609 | 4001600350336750078341609474840660974627155196363127967878858720130900427605348135692557974444370353117874988335786207148099653816795895017888628665105750 | 2025-04-16T16:33:13 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.641602 | [
[
1.4800277948379517,
0.25157010555267334,
2.1821975708007812
],
[
-0.03273579850792885,
-0.2984161078929901,
-0.017938585951924324
],
[
-0.7991878390312195,
0.011551451869308949,
-0.12309516221284866
],
[
-0.414567768573761,
0.9545081853866577,
0.17606349... | [] | null | null | null | null | null | null | 3.318833 | 1.373939 | null | CO_1114846712808216837669255 | 11148467128082168376692556735046125750605537569684910898095300318425591296268564186479554633863618449873222229615974102926559818830397909551408924346395436 | 8771175218576184577141886235232934235725103745679654974753727103632240101721291877969157917516429751965757582270588152704040603187873161442200909553011164 | [
[
12.317000389099121,
0,
0
],
[
0,
11.75,
0
],
[
0,
0,
11.812999725341797
]
] | [
[
0.5410330295562744,
1.6930099725723267,
1.3194600343704224
],
[
3.8537399768829346,
4.802529811859131,
2.036099910736084
],
[
2.1260499954223633,
4.952760219573975,
4.651189804077148
],
[
3.1351799964904785,
0.9394189715385437,
4.078199863433838
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.009_set.000_103"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1415/MD_7185136939354600507151415.json | null | {"dipole": [[1.4800277948379517, 0.25157010555267334, 2.1821975708007812], [-0.03273579850792885, -0.2984161078929901, -0.017938585951924324], [-0.7991878390312195, 0.011551451869308949, -0.12309516221284866], [-0.414567768573761, 0.9545081853866577, 0.17606349289417267], [0.7736942768096924, -1.2737455368041992, 0.162... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4001877204933704553914563 | 4001877204933704553914563898687603341451540032306853203789934364043676648940524240846804639626026366318726769194523548566816973417563571749815138028979985 | 2025-04-16T16:28:13 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,524.951172 | [
[
0.10223682969808578,
0.12170933932065964,
0.2758387327194214
],
[
-0.2800445556640625,
-1.4027100801467896,
-0.46722549200057983
],
[
-0.10706587880849838,
-0.03938467055559158,
0.14208738505840302
],
[
0.24116742610931396,
-0.35211411118507385,
-1.32141... | [] | null | null | null | null | null | null | 2.486868 | 1.038525 | null | CO_1093593781925344896791661 | 10935937819253448967916611388686582541621064344512254808143637600082800112565009819851932451863283975595957771258654687205924185138912738170549582021685902 | 11317198325146512136889160163223386772903955152939440210638641405076576354942904090704150635714883723457843060596819546408589064829326023304150647153884521 | [
[
11.944000244140625,
0,
0
],
[
0,
11.803000450134277,
0
],
[
0,
0,
11.890000343322754
]
] | [
[
1.4377599954605103,
1.8567899465560913,
1.8087400197982788
],
[
4.32282018661499,
4.812489986419678,
2.0209600925445557
],
[
1.716729998588562,
4.716129779815674,
4.718070030212402
],
[
4.434529781341553,
1.9340300559997559,
5.034639835357666
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.003_set.000_56"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3614/MD_7109881233691871536233614.json | null | {"dipole": [[0.10223682969808578, 0.12170933932065964, 0.2758387327194214], [-0.2800445556640625, -1.4027100801467896, -0.46722549200057983], [-0.10706587880849838, -0.03938467055559158, 0.14208738505840302], [0.24116742610931396, -0.35211411118507385, -1.3214123249053955], [-0.10513806343078613, 0.07833483070135117, 0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3547457825293203871211257 | 3547457825293203871211257135700691295977642045828373973469754704435502319017357515712132665958440133244776686058697522654634828768366381549796160316056965 | 2025-04-16T18:59:11 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.222656 | [
[
1.4549559354782104,
-2.0759949684143066,
1.0408525466918945
],
[
-0.0629694014787674,
-0.18324148654937744,
-0.14292144775390625
],
[
0.14560312032699585,
-0.2008124142885208,
-0.19616694748401642
],
[
-1.3672499656677246,
0.11841421574354172,
0.39229172... | [] | null | null | null | null | null | null | 2.744878 | 1.266836 | null | CO_6284250589735061022083502 | 6284250589735061022083502371168659797954055834547970920057096854934668766183572506727270180052688544996728016042232666560241296829427521125224397850272823 | 706992274867617743466337160411974050594288612603384400659206046549388738771966434141599798906564423891249329133891015849707330170073816970788108443493152 | [
[
12.229000091552734,
0,
0
],
[
0,
12.295000076293945,
0
],
[
0,
0,
12.324000358581543
]
] | [
[
0.5969930291175842,
2.1112000942230225,
1.0174599885940552
],
[
4.228400230407715,
4.780570030212402,
1.9552899599075317
],
[
1.3865900039672852,
4.984940052032471,
4.84922981262207
],
[
4.477139949798584,
1.494230031967163,
4.152219772338867
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.008_set.000_55"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2686/MD_8641014024958472893812686.json | null | {"dipole": [[1.4549559354782104, -2.0759949684143066, 1.0408525466918945], [-0.0629694014787674, -0.18324148654937744, -0.14292144775390625], [0.14560312032699585, -0.2008124142885208, -0.19616694748401642], [-1.3672499656677246, 0.11841421574354172, 0.39229172468185425], [0.6274154782295227, 1.6363261938095093, -0.529... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3552660990214664484630625 | 3552660990214664484630625028464869407776881452750635736367691376291942797407640085272357865155029794557808801536155388374812426821008506235616417503109451 | 2025-04-16T16:07:38 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.787109 | [
[
-0.3920135200023651,
-0.005233737640082836,
-0.23702280223369598
],
[
-0.7844075560569763,
-1.9701237678527832,
0.9248083233833313
],
[
0.5504747033119202,
-0.041253864765167236,
0.5910452008247375
],
[
-0.31065303087234497,
-0.752504289150238,
0.0680149... | [] | null | null | null | null | null | null | 7.012179 | 1.229445 | null | CO_1155163787366728461652417 | 11551637873667284616524175498610632256421435493543647696133091489339453259764648491256277623659064935078121574497920515271473791599811032636383128547083739 | 1484979330836236562307563571203874606915832916279611037153548640241520178004027530199292568889262009716939879195890842762131309316165015124889229348027814 | [
[
12.175999641418457,
0,
0
],
[
0,
12.39799976348877,
0
],
[
0,
0,
12.414999961853027
]
] | [
[
3.061340093612671,
4.780739784240723,
1.9579499959945679
],
[
12.064399719238281,
5.822189807891846,
0.952800989151001
],
[
1.9774399995803833,
9.3533296585083,
3.655090093612671
],
[
10.201700210571289,
2.5555999279022217,
4.4445600509643555
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.013_set.000_120"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4123/MD_3808468153523677698314123.json | null | {"dipole": [[-0.3920135200023651, -0.005233737640082836, -0.23702280223369598], [-0.7844075560569763, -1.9701237678527832, 0.9248083233833313], [0.5504747033119202, -0.041253864765167236, 0.5910452008247375], [-0.31065303087234497, -0.752504289150238, 0.06801493465900421], [0.29706063866615295, 0.7552579641342163, -0.7... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3550514563403902258334613 | 3550514563403902258334613534603699491591038880021564771506750924651993072718690535430297531756782537385261941887199048744145332044328944013699520556734361 | 2025-04-16T18:59:53 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,510.478516 | [
[
0.48093461990356445,
1.426817774772644,
-1.6270588636398315
],
[
-0.2975095510482788,
0.14527812600135803,
-1.125175952911377
],
[
-0.01518236380070448,
0.31691983342170715,
-0.5970934629440308
],
[
0.23085832595825195,
-0.5617340803146362,
-3.0422995090... | [] | null | null | null | null | null | null | 4.487708 | 1.518351 | null | CO_4489680812580840332130611 | 4489680812580840332130611425434134159021932947495408959640950462120194667604816607970680944040471510047776947589308789536643543878634228388736937996447250 | 2268796880098804555573256835938106026037876005510509887372368419450690513968843952269582803005679976755162180953978932713529448581050662361600829832071014 | [
[
12.383000373840332,
0,
0
],
[
0,
12.105999946594238,
0
],
[
0,
0,
12.029000282287598
]
] | [
[
0.5111119747161865,
1.3050299882888794,
2.1314399242401123
],
[
3.94992995262146,
4.976870059967041,
1.729990005493164
],
[
2.1333200931549072,
4.646560192108154,
4.815070152282715
],
[
4.287839889526367,
1.754729986190796,
4.933819770812988
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.010_set.000_26"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8398/MD_9881611940052974377878398.json | null | {"dipole": [[0.48093461990356445, 1.426817774772644, -1.6270588636398315], [-0.2975095510482788, 0.14527812600135803, -1.125175952911377], [-0.01518236380070448, 0.31691983342170715, -0.5970934629440308], [0.23085832595825195, -0.5617340803146362, -3.042299509048462], [0.13365159928798676, -0.23525336384773254, 1.05644... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3555803659061175204974917 | 3555803659061175204974917909090412986335690183691541910254609223744093852155022200795776673615527584071314605077519805034133357082933222877532181222988285 | 2025-04-16T16:00:44 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.989258 | [
[
1.4055567979812622,
-0.7197155356407166,
-1.3905980587005615
],
[
-0.3974560499191284,
0.06566391885280609,
0.2614647448062897
],
[
0.5907834768295288,
-2.1306607723236084,
0.4408670663833618
],
[
-1.331823706626892,
-0.37407493591308594,
-1.433426499366... | [] | null | null | null | null | null | null | 10.251889 | 1.946256 | null | CO_2013997485703977420059336 | 2013997485703977420059336762716731923793813555666885006384309588388819562282050166906923351020186138483103715481278850920573650341756018393206465773429493 | 1974499621108894186888851202863928357279946554319902906366996958935444661965579248840701288167897727582141151191371783886057892218116037992404444854662215 | [
[
11.781000137329102,
0,
0
],
[
0,
11.758999824523926,
0
],
[
0,
0,
11.871000289916992
]
] | [
[
2.868109941482544,
10.028300285339355,
2.222019910812378
],
[
10.617300033569336,
8.297710418701172,
3.4045801162719727
],
[
5.879879951477051,
0.6077809929847717,
6.00963020324707
],
[
4.524519920349121,
2.024470090866089,
4.5353498458862305
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.037_set.000_6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5241/MD_1871804698341346933185241.json | null | {"dipole": [[1.4055567979812622, -0.7197155356407166, -1.3905980587005615], [-0.3974560499191284, 0.06566391885280609, 0.2614647448062897], [0.5907834768295288, -2.1306607723236084, 0.4408670663833618], [-1.331823706626892, -0.37407493591308594, -1.4334264993667603], [1.1928669214248657, -0.46983566880226135, -0.306601... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3560773904229271362991896 | 3560773904229271362991896505919942642398690655786258508860290611585980501968825991017751669463433193442065387202696836530094109940014174021327118337815487 | 2025-04-16T17:16:57 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.672852 | [
[
0.2866538465023041,
-1.489396333694458,
-0.38505664467811584
],
[
0.26533785462379456,
-0.7224424481391907,
-0.1310645490884781
],
[
-0.2364540696144104,
-0.33393537998199463,
-3.5829474925994873
],
[
-0.38657358288764954,
0.40940549969673157,
0.36667376... | [] | null | null | null | null | null | null | 5.702898 | 1.294077 | null | CO_3485424576646193372282538 | 3485424576646193372282538197605622298296137531979957741834572195059671937709198063898028437882519207710942330047425071532568873754271738234642092674921263 | 6077995053133020670318156291863678878827182232562132584322289301200313822524372318359691199715159828840347026876439606718911040452485685891177339260253108 | [
[
12.300999641418457,
0,
0
],
[
0,
12.076000213623047,
0
],
[
0,
0,
11.876999855041504
]
] | [
[
5.19182014465332,
0.5444329977035522,
3.5454699993133545
],
[
1.0880600214004517,
1.3182200193405151,
1.9905500411987305
],
[
2.2971301078796387,
8.559829711914062,
8.827710151672363
],
[
6.274620056152344,
6.75570011138916,
8.88539981842041
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.026_set.000_0"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0018/MD_3719189459484981533270018.json | null | {"dipole": [[0.2866538465023041, -1.489396333694458, -0.38505664467811584], [0.26533785462379456, -0.7224424481391907, -0.1310645490884781], [-0.2364540696144104, -0.33393537998199463, -3.5829474925994873], [-0.38657358288764954, 0.40940549969673157, 0.3666737675666809], [1.846440315246582, 2.381467819213867, 3.4326891... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3559037111016890125506555 | 3559037111016890125506555874867430473352307902393735585240676857998171358624084329782123276623605748955206456716347226609237960602097282866362451287472433 | 2025-04-16T17:52:39 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.516602 | [
[
0.43642470240592957,
0.7364230751991272,
-1.1641842126846313
],
[
-0.7815505862236023,
1.286284327507019,
-0.4366160035133362
],
[
0.41217970848083496,
0.5907551646232605,
-0.7517154812812805
],
[
0.47273948788642883,
0.6918900012969971,
-0.0849271342158... | [] | null | null | null | null | null | null | 3.888356 | 1.224019 | null | CO_8729609256894745398752872 | 8729609256894745398752872935960499806154180023943693553831239095330786526675284601175219258308503926539854858893391230472552056494629206638469569918444345 | 6735546135435720135026918151666551450762994939266880273436557913147917501578647294392119145162413139718673585978142976149476622936506126464367652132651293 | [
[
12.201000213623047,
0,
0
],
[
0,
11.904000282287598,
0
],
[
0,
0,
11.788999557495117
]
] | [
[
0.29683199524879456,
10.94279956817627,
4.090710163116455
],
[
6.975210189819336,
4.187739849090576,
3.0774500370025635
],
[
3.321579933166504,
2.3449599742889404,
5.741779804229736
],
[
4.834449768066406,
11.549400329589844,
2.6887800693511963
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.013_set.000_130"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8799/MD_1324547581733061823078799.json | null | {"dipole": [[0.43642470240592957, 0.7364230751991272, -1.1641842126846313], [-0.7815505862236023, 1.286284327507019, -0.4366160035133362], [0.41217970848083496, 0.5907551646232605, -0.7517154812812805], [0.47273948788642883, 0.6918900012969971, -0.08492713421583176], [0.5583643913269043, 0.7059190273284912, -0.59836924... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3561906937293234071019806 | 356190693729323407101980603611631702318290380232340719488735176457063245462249140577045194219910518336958787336967635580742104878133271389791003452963317 | 2025-04-16T15:43:59 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,509.271484 | [
[
0.07765863090753555,
-0.013011839240789413,
2.059462785720825
],
[
-0.9248793125152588,
-0.8386989831924438,
-0.4742790460586548
],
[
0.07538114488124847,
0.08483663201332092,
0.8533810377120972
],
[
-0.43386030197143555,
0.2538948953151703,
1.1168898344... | [] | null | null | null | null | null | null | 3.295812 | 1.60771 | null | CO_6920384934385768820509162 | 6920384934385768820509162731968126823985735878495325161769243827333428881954676257424537248479181487799383442811285080212611540833739783494455676874419607 | 1515070772117504714891479550178816611174448555138632570471072878842556075717003788936523601358349336210959656615891130350341077751166689133930231620064924 | [
[
12.22700023651123,
0,
0
],
[
0,
11.984999656677246,
0
],
[
0,
0,
11.848999977111816
]
] | [
[
1.169510006904602,
1.4431500434875488,
1.342650055885315
],
[
4.104710102081299,
4.898890018463135,
1.9612599611282349
],
[
1.4895299673080444,
4.883609771728516,
4.192800045013428
],
[
4.550920009613037,
1.623960018157959,
4.248990058898926
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.021_set.000_114"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7655/MD_5747918576293729403487655.json | null | {"dipole": [[0.07765863090753555, -0.013011839240789413, 2.059462785720825], [-0.9248793125152588, -0.8386989831924438, -0.4742790460586548], [0.07538114488124847, 0.08483663201332092, 0.8533810377120972], [-0.43386030197143555, 0.2538948953151703, 1.1168898344039917], [-1.2789654731750488, 1.1085315942764282, 0.866948... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3561066800848928940332839 | 3561066800848928940332839123218645954167641154275471217619438405431730766496489504768770050544967363167485324919613453041404059387276782021049418709206113 | 2025-04-17T18:26:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.488281 | [
[
0.4854525625705719,
-0.43726032972335815,
0.02901078574359417
],
[
0.9111506342887878,
0.9243028163909912,
1.0246026515960693
],
[
0.8730437755584717,
-0.4130096733570099,
0.24295587837696075
],
[
1.3860986232757568,
-1.4227184057235718,
0.05837946757674... | [] | null | null | null | null | null | null | 3.950879 | 1.395518 | null | CO_1116921848669120595133028 | 11169218486691205951330282593095763785877011288790942195956324118330494480780431374981713431807824523251946845304948695856495073317430722075272196307543922 | 11084236143072360083651715837335322856252728800588455689692150212222504750321810015584998915423851803834072571047845433382704259641112781605684023434164394 | [
[
11.954999923706055,
0,
0
],
[
0,
12.37399959564209,
0
],
[
0,
0,
11.73900032043457
]
] | [
[
1.713379979133606,
-0.14080199599266052,
10.83240032196045
],
[
0.35029301047325134,
8.514699935913086,
11.017900466918945
],
[
2.0592799186706543,
8.796290397644043,
1.5963799953460693
],
[
3.0687599182128906,
9.716119766235352,
7.34745979309082
],
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.023_set.000_24"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3811/MD_8935048853095991612763811.json | null | {"dipole": [[0.4854525625705719, -0.43726032972335815, 0.02901078574359417], [0.9111506342887878, 0.9243028163909912, 1.0246026515960693], [0.8730437755584717, -0.4130096733570099, 0.24295587837696075], [1.3860986232757568, -1.4227184057235718, 0.05837946757674217], [-1.1118463277816772, -0.32929763197898865, -0.173068... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3561479665567707777937366 | 3561479665567707777937366450314675894045233077002432562321553895219082629244968519722808104941618668083949808535838609271107056988943002704380617853137634 | 2025-04-16T18:07:18 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.670898 | [
[
0.47196146845817566,
-0.04663364216685295,
0.004605874419212341
],
[
0.13667264580726624,
0.22965607047080994,
-0.15968865156173706
],
[
0.04251113533973694,
0.28136661648750305,
0.10441403836011887
],
[
-0.44449952244758606,
-1.2370209693908691,
0.19255... | [] | null | null | null | null | null | null | 2.4844 | 0.941962 | null | CO_1252690918821431244933242 | 12526909188214312449332428680593295280815617868800868696625614778376178781202627747315490993208488938143487192353570091359223510409175936144645591924019474 | 4066916994863111419292759773944120486791058925861426393370807251572405264036955916138620973929183661263239290012773609045492422807262188533718202863546412 | [
[
11.937000274658203,
0,
0
],
[
0,
12.163000106811523,
0
],
[
0,
0,
12.274999618530273
]
] | [
[
4.261809825897217,
1.0183700323104858,
3.4979300498962402
],
[
9.298089981079102,
5.918650150299072,
6.486690044403076
],
[
6.652430057525635,
3.6199400424957275,
8.91882038116455
],
[
7.502419948577881,
2.1487998962402344,
10.873900413513184
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.036_set.000_91"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1762/MD_3593985091951470141151762.json | null | {"dipole": [[0.47196146845817566, -0.04663364216685295, 0.004605874419212341], [0.13667264580726624, 0.22965607047080994, -0.15968865156173706], [0.04251113533973694, 0.28136661648750305, 0.10441403836011887], [-0.44449952244758606, -1.2370209693908691, 0.19255249202251434], [0.5551649332046509, 0.7236246466636658, -0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3564284505454514122255640 | 3564284505454514122255640820950200831058147342403204905248692010859873170114129106228471874326698666756353715120146141020567618381497484292565597688413237 | 2025-04-16T20:58:52 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,523.901367 | [
[
0.18983225524425507,
-0.13519631326198578,
0.23858757317066193
],
[
-1.1316248178482056,
-1.2057286500930786,
-0.36268702149391174
],
[
0.20362623035907745,
0.24860768020153046,
-0.015602996572852135
],
[
0.6250773668289185,
-0.37319716811180115,
0.07836... | [] | null | null | null | null | null | null | 2.872064 | 0.994385 | null | CO_8607425162469429307922215 | 8607425162469429307922215929012671588973084051633813537995093196578969199495719595693227872690024925452896335850014635522875683446702128289616651329112363 | 2184143817748598617323432621642492343087722466746613006124171137147851365859723880754183487583650308212777984400613511977074339447334320001148064750428393 | [
[
12.17199993133545,
0,
0
],
[
0,
12.300000190734863,
0
],
[
0,
0,
12.267999649047852
]
] | [
[
1.4466500282287598,
1.9251600503921509,
1.5833100080490112
],
[
4.522089958190918,
4.894499778747559,
1.9263099431991577
],
[
1.5319499969482422,
4.673369884490967,
4.758029937744141
],
[
4.353610038757324,
1.7601499557495117,
4.626450061798096
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.004_set.000_94"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1806/MD_8554033574911529988801806.json | null | {"dipole": [[0.18983225524425507, -0.13519631326198578, 0.23858757317066193], [-1.1316248178482056, -1.2057286500930786, -0.36268702149391174], [0.20362623035907745, 0.24860768020153046, -0.015602996572852135], [0.6250773668289185, -0.37319716811180115, 0.07836054265499115], [-0.8031725287437439, 0.068992979824543, -0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3563573794958361436204352 | 3563573794958361436204352663379202698707749600389154263507199340568350771459029140471362150559338386264200793445656055797598548138174781129959603570721289 | 2025-04-16T18:09:08 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.602539 | [
[
-0.47300997376441956,
0.5807756781578064,
0.2748385965824127
],
[
0.09997940063476562,
-1.629623293876648,
-0.7620220184326172
],
[
-0.15887309610843658,
-1.1399658918380737,
-0.3485953211784363
],
[
1.4201786518096924,
-0.14902371168136597,
1.5959937572... | [] | null | null | null | null | null | null | 3.808206 | 1.265643 | null | CO_7984986644189751232202582 | 7984986644189751232202582767807808902350163974917220940723543784674236225944258867131995176875510828309058786116992591871704052720924523749152634902111416 | 8786289329060655552171699590509711812681146692896080662034694814450842442036478796895109531172037722550112799762255133107394779986502344323292571192053235 | [
[
11.998000144958496,
0,
0
],
[
0,
12.154000282287598,
0
],
[
0,
0,
12.230999946594238
]
] | [
[
3.1115500926971436,
0.27504798769950867,
0.3770889937877655
],
[
3.2188799381256104,
8.175749778747559,
3.681610107421875
],
[
0.17791399359703064,
7.080019950866699,
4.099649906158447
],
[
2.024549961090088,
2.696150064468384,
6.341179847717285
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.012_set.000_137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5392/MD_9252908056858258681485392.json | null | {"dipole": [[-0.47300997376441956, 0.5807756781578064, 0.2748385965824127], [0.09997940063476562, -1.629623293876648, -0.7620220184326172], [-0.15887309610843658, -1.1399658918380737, -0.3485953211784363], [1.4201786518096924, -0.14902371168136597, 1.5959937572479248], [0.2514045238494873, -0.36188122630119324, 0.49322... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3566717066422687567703814 | 3566717066422687567703814087900797380910132854648994641585502897288092378538701497364933959571364385613111842809394068546955827839212157337220770991734051 | 2025-04-16T17:49:49 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,525.881836 | [
[
-0.7417287826538086,
0.08738665282726288,
0.17193840444087982
],
[
-1.6369138956069946,
0.34409022331237793,
0.3576928973197937
],
[
0.47900113463401794,
0.1463492512702942,
0.32743924856185913
],
[
0.07142267376184464,
-0.8192398548126221,
0.03598361834... | [] | null | null | null | null | null | null | 2.582181 | 1.007797 | null | CO_4071735956562150389029434 | 4071735956562150389029434675745841892942685851578618656522241279398505931526555156757009459418643298810943083444732006203929846507447799372474471594190797 | 8782172653594719191093883647710069125922331168394697101097853371988356217619630521542298653023925914919609498791751691198834143727082587251719496030569025 | [
[
12.317999839782715,
0,
0
],
[
0,
12.312000274658203,
0
],
[
0,
0,
12.295000076293945
]
] | [
[
1.5338599681854248,
1.6926000118255615,
1.4489099979400635
],
[
4.6257500648498535,
4.550419807434082,
1.6327699422836304
],
[
1.449620008468628,
4.681859970092773,
4.437970161437988
],
[
4.534070014953613,
1.6802899837493896,
4.799429893493652
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.003_set.000_38"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0831/MD_1138732965252284972240831.json | null | {"dipole": [[-0.7417287826538086, 0.08738665282726288, 0.17193840444087982], [-1.6369138956069946, 0.34409022331237793, 0.3576928973197937], [0.47900113463401794, 0.1463492512702942, 0.32743924856185913], [0.07142267376184464, -0.8192398548126221, 0.0359836183488369], [0.4334771931171417, 0.35556814074516296, 0.7667075... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3567429517477641829886265 | 3567429517477641829886265150946360890092473408386065133640950934056872092509621966736054172179966353919537983290446506498057362112586547242495996294883989 | 2025-04-16T18:14:52 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.211914 | [
[
0.4603375196456909,
-0.5057755708694458,
-0.568728506565094
],
[
0.3963334858417511,
-0.04272916167974472,
-0.10289966315031052
],
[
-0.8462981581687927,
-0.5827487707138062,
1.2888894081115723
],
[
0.8951825499534607,
-0.47180411219596863,
-0.2434572428... | [] | null | null | null | null | null | null | 4.423061 | 1.293043 | null | CO_1161032197991876855103509 | 11610321979918768551035092597891503140373375516719184022808314764365305247350379193203313995340554888947100713057368774459295946927159965966226853148062388 | 1427116724455652043370525559226417882772547738703392417428757075718425675425690192785294228824726512453532477642056403318577641029001890374875717023564600 | [
[
12.168000221252441,
0,
0
],
[
0,
12.255999565124512,
0
],
[
0,
0,
12.286999702453613
]
] | [
[
4.060589790344238,
2.0588200092315674,
11.487899780273438
],
[
8.559590339660645,
7.961629867553711,
0.6383039951324463
],
[
6.71835994720459,
3.9585299491882324,
2.1526501178741455
],
[
6.255320072174072,
5.462029933929443,
4.880070209503174
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.012_set.000_49"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8389/MD_3634533862848931652908389.json | null | {"dipole": [[0.4603375196456909, -0.5057755708694458, -0.568728506565094], [0.3963334858417511, -0.04272916167974472, -0.10289966315031052], [-0.8462981581687927, -0.5827487707138062, 1.2888894081115723], [0.8951825499534607, -0.47180411219596863, -0.24345724284648895], [-0.3465903699398041, 0.14960786700248718, 0.2162... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3567089632205295064907631 | 3567089632205295064907631354381246888137952363329750347436550401024462265915211793230183311033221959774375932958988323851216849742832022065230544114331768 | 2025-04-16T21:09:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.423828 | [
[
0.4682498276233673,
1.2871451377868652,
-0.43191343545913696
],
[
-1.1327694654464722,
0.5715906620025635,
1.8585641384124756
],
[
0.6444639563560486,
-0.9744599461555481,
0.5263022184371948
],
[
-0.5202277302742004,
1.4558573961257935,
1.176467895507812... | [] | null | null | null | null | null | null | 3.078498 | 1.327612 | null | CO_7537804172467963439330800 | 7537804172467963439330800356572708616231281846872850515881966396961301354635969496540034142336258562603520683781957565781489352769991957663356761750421305 | 7721341643462718214746787106284028050738379705797615572310857641355287216517589388397878150601972249725835899968828689759105100215919933992578047935947662 | [
[
12.279000282287598,
0,
0
],
[
0,
11.970999717712402,
0
],
[
0,
0,
11.932000160217285
]
] | [
[
11.171299934387207,
-0.14840799570083618,
12.143899917602539
],
[
3.5301198959350586,
4.6621599197387695,
0.9360560178756714
],
[
0.9801290035247803,
2.6027300357818604,
5.44681978225708
],
[
4.554369926452637,
0.47547799348831177,
4.694930076599121
],... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.011_set.000_163"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2427/MD_5486949338716113133742427.json | null | {"dipole": [[0.4682498276233673, 1.2871451377868652, -0.43191343545913696], [-1.1327694654464722, 0.5715906620025635, 1.8585641384124756], [0.6444639563560486, -0.9744599461555481, 0.5263022184371948], [-0.5202277302742004, 1.4558573961257935, 1.1764678955078125], [1.0079973936080933, -1.1199488639831543, -0.4539442062... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_3567966804109579274285457 | 35679668041095792742854579042898756273344484156337791989750670675482231635297221788924345398960962823179591145504918935103483467358458550050313095927176 | 2025-04-16T20:47:06 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.692383 | [
[
-0.6505981087684631,
1.319060206413269,
0.6512537598609924
],
[
0.25519123673439026,
0.6598098874092102,
-0.4106905460357666
],
[
-0.006024608854204416,
0.6917347311973572,
0.29569435119628906
],
[
0.5488271713256836,
2.456329584121704,
-0.19035214185714... | [] | null | null | null | null | null | null | 4.744147 | 1.513155 | null | CO_4221353291472879731687653 | 4221353291472879731687653818354758169015895101842252344751959771067870098116828867649086218566310817415961032061917746653096074556587401230611900769248826 | 2732844302952807001126678775386127868305341921456375245334466661698419808015872849301630659625492278201947216791063536702306463925962320297671035468339204 | [
[
11.852999687194824,
0,
0
],
[
0,
12.163999557495117,
0
],
[
0,
0,
11.843000411987305
]
] | [
[
10.934499740600586,
5.938620090484619,
0.9272729754447937
],
[
8.53102970123291,
5.602180004119873,
2.852030038833618
],
[
0.11188200116157532,
6.023330211639404,
5.772180080413818
],
[
1.4604899883270264,
3.4178500175476074,
10.255599975585938
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.023_set.000_158"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9888/MD_1055942533374974232399888.json | null | {"dipole": [[-0.6505981087684631, 1.319060206413269, 0.6512537598609924], [0.25519123673439026, 0.6598098874092102, -0.4106905460357666], [-0.006024608854204416, 0.6917347311973572, 0.29569435119628906], [0.5488271713256836, 2.456329584121704, -0.19035214185714722], [1.6950321197509766, 0.12031837552785873, -2.10631871... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4002233926285017619896547 | 4002233926285017619896547820790941531971268402046472558436738600422203817117956565201223875602395014448028493963504799541902755752634649477342842866224328 | 2025-04-16T18:49:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.756836 | [
[
-0.33958718180656433,
-0.8535856604576111,
-0.8171166181564331
],
[
-0.8072760105133057,
0.45750826597213745,
0.34435710310935974
],
[
1.5596857070922852,
0.889014482498169,
1.2187085151672363
],
[
0.49653297662734985,
-2.618899345397949,
-0.154280066490... | [] | null | null | null | null | null | null | 3.968851 | 1.406022 | null | CO_1243336156205282668064117 | 12433361562052826680641177284532807578250417237233329916992674097977754984061911083745039505316553921800904294496258089967151091068599823526072540608841793 | 630190464292943310618039664215105080080243039266630017602562081530867247161090204059679421903953198226470433354216929376899627461631178346814176318697959 | [
[
12.307000160217285,
0,
0
],
[
0,
12.197999954223633,
0
],
[
0,
0,
12.300000190734863
]
] | [
[
3.659440040588379,
11.28499984741211,
1.2660399675369263
],
[
9.018139839172363,
7.061970233917236,
10.032600402832031
],
[
1.6813600063323975,
6.821459770202637,
3.3048300743103027
],
[
5.3991498947143555,
0.8380110263824463,
7.9496002197265625
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.026_set.000_1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9483/MD_4798127367625133223059483.json | null | {"dipole": [[-0.33958718180656433, -0.8535856604576111, -0.8171166181564331], [-0.8072760105133057, 0.45750826597213745, 0.34435710310935974], [1.5596857070922852, 0.889014482498169, 1.2187085151672363], [0.49653297662734985, -2.618899345397949, -0.15428006649017334], [0.20846503973007202, 0.12405315786600113, 0.693466... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4006669712405906774350195 | 4006669712405906774350195772394272891319358242858198439459678512879778277802100937720394014254630130093672585012195503357651971112551555965818595897962107 | 2025-04-16T17:11:55 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,521.6875 | [
[
0.980380117893219,
-0.1163850948214531,
0.17494608461856842
],
[
0.8037900924682617,
0.1152023896574974,
1.2831048965454102
],
[
0.7799323201179504,
0.8765698075294495,
0.6015270948410034
],
[
0.5988160967826843,
-0.10207074135541916,
-0.3493105769157409... | [] | null | null | null | null | null | null | 5.304312 | 1.598638 | null | CO_2567956288673464628496529 | 2567956288673464628496529877459456398786384360402009679195999112145183494723722460850539897969125714862223159335381950480441533798822893046236587402558029 | 8482474886989034940517007504026186927558917249758167872523092300521724783208260991468142449462840638566223331487231324017306015106476519062724377859889317 | [
[
11.82800006866455,
0,
0
],
[
0,
12.392000198364258,
0
],
[
0,
0,
11.932999610900879
]
] | [
[
1.3991400003433228,
1.399111032485962,
1.4790749549865723
],
[
4.377258777618408,
4.377236843109131,
1.4469950199127197
],
[
1.3508789539337158,
4.320026874542236,
4.397226810455322
],
[
4.516486167907715,
1.4123070240020752,
4.597177982330322
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data-train-gete_set.000_21"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4800/MD_1268188432558002170134800.json | null | {"dipole": [[0.980380117893219, -0.1163850948214531, 0.17494608461856842], [0.8037900924682617, 0.1152023896574974, 1.2831048965454102], [0.7799323201179504, 0.8765698075294495, 0.6015270948410034], [0.5988160967826843, -0.10207074135541916, -0.34931057691574097], [-0.6767380237579346, 0.3643361032009125, 0.29184901714... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4002135304615758274120059 | 4002135304615758274120059852617102639836973355620541982086535831272074748892579961568485989287362834468612583237859439719382567359436082849823740975571433 | 2025-04-16T15:45:50 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.111328 | [
[
0.8505471348762512,
-0.3327547311782837,
0.9282710552215576
],
[
1.3107596635818481,
-0.05199747532606125,
-0.6330467462539673
],
[
0.7171223163604736,
-0.08473224937915802,
0.27860525250434875
],
[
-0.2891303300857544,
0.24945202469825745,
-0.0468506403... | [] | null | null | null | null | null | null | 8.906997 | 1.355799 | null | CO_3891444638348310615013186 | 3891444638348310615013186175562019212267575443316709579864225334025818171726287452694439947941651657423586524947301707153499530554581008895001987210279454 | 5052465126288231165113958325487266172989644872953015981270946128906048124120452856583210021258771520139958187103148915095621875576226014163040367431430894 | [
[
12.217000007629395,
0,
0
],
[
0,
12.192000389099121,
0
],
[
0,
0,
12.390000343322754
]
] | [
[
7.193600177764893,
3.334510087966919,
12.201899528503418
],
[
6.176449775695801,
3.9112300872802734,
3.033790111541748
],
[
5.210010051727295,
10.114899635314941,
7.026259899139404
],
[
5.111169815063477,
6.640069961547852,
10.69909954071045
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3162/MD_1058270800012215035153162.json | null | {"dipole": [[0.8505471348762512, -0.3327547311782837, 0.9282710552215576], [1.3107596635818481, -0.05199747532606125, -0.6330467462539673], [0.7171223163604736, -0.08473224937915802, 0.27860525250434875], [-0.2891303300857544, 0.24945202469825745, -0.04685064032673836], [0.4583289623260498, 0.3017626702785492, -0.50585... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4002233866949830090900180 | 4002233866949830090900180129471474919285165778298997408021485016991572811881285446754262097568874497389604823863930184846917761421170260518804830972620552 | 2025-04-16T18:05:53 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.399414 | [
[
0.5214685797691345,
0.3871772885322571,
-0.9600324630737305
],
[
-1.1639388799667358,
0.8088443875312805,
2.10465407371521
],
[
-0.00008433218317804858,
1.4794903993606567,
0.04612661898136139
],
[
-1.4319337606430054,
-1.2578803300857544,
-0.12360527366... | [] | null | null | null | null | null | null | 6.738668 | 1.593184 | null | CO_7096669249695341319702494 | 7096669249695341319702494918750226287918435518075860946275369598289799694565484481355291691382761965449529912551219358453764829606902208661334380155894654 | 7996470837048908196183112439806744698746357489188271997725705629017271087717110036117516683801239137352934737613492553894166566081436397849870716393804159 | [
[
11.765999794006348,
0,
0
],
[
0,
12.345000267028809,
0
],
[
0,
0,
12.222000122070312
]
] | [
[
0.3180040121078491,
7.551929950714111,
8.250149726867676
],
[
2.5952000617980957,
1.8925299644470215,
10.754599571228027
],
[
6.835360050201416,
3.220679998397827,
3.1493499279022217
],
[
0.07726500183343887,
4.002150058746338,
4.842080116271973
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.022_set.000_165"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4299/MD_9869132429485537264944299.json | null | {"dipole": [[0.5214685797691345, 0.3871772885322571, -0.9600324630737305], [-1.1639388799667358, 0.8088443875312805, 2.10465407371521], [-8.433218317804858e-05, 1.4794903993606567, 0.04612661898136139], [-1.4319337606430054, -1.2578803300857544, -0.12360527366399765], [1.0945453643798828, -0.31443408131599426, -2.49422... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4007793542928115484794017 | 4007793542928115484794017174465936275043138263833742546355465909361309056769183797836709330293230938979146843650978016177042683340860893286167867871028701 | 2025-04-16T18:32:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.995117 | [
[
-0.7678378224372864,
-0.3200632631778717,
-0.194697305560112
],
[
0.25683727860450745,
0.31405922770500183,
0.43201372027397156
],
[
-0.3617958724498749,
0.030560646206140518,
0.23949775099754333
],
[
1.75887930393219,
1.415574312210083,
-0.2417274117469... | [] | null | null | null | null | null | null | 6.301101 | 1.774792 | null | CO_4487586422887762965937118 | 4487586422887762965937118228286045266795699707577773386553960170220721635632608659866264426694008346153384284719761399591537886909136130175323611231917473 | 9154342998066351177552294409140336354723370904727995403912396545426346495686637383935867155585691581719447650683271933758602516707219090105838991408237177 | [
[
12.220000267028809,
0,
0
],
[
0,
12.206999778747559,
0
],
[
0,
0,
12.223999977111816
]
] | [
[
1.4462800025939941,
7.939650058746338,
10.321700096130371
],
[
11.760899543762207,
9.247220039367676,
4.423669815063477
],
[
2.320430040359497,
9.405830383300781,
5.168179988861084
],
[
3.0488600730895996,
2.3335399627685547,
0.7363590002059937
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.026_set.000_53"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9617/MD_7257909715496884248109617.json | null | {"dipole": [[-0.7678378224372864, -0.3200632631778717, -0.194697305560112], [0.25683727860450745, 0.31405922770500183, 0.43201372027397156], [-0.3617958724498749, 0.030560646206140518, 0.23949775099754333], [1.75887930393219, 1.415574312210083, -0.24172741174697876], [-0.2488935887813568, -0.9242395758628845, 0.1908478... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4009853634670277065215763 | 400985363467027706521576398914620067384721727457172219315114108920360371804130813814702070359162659218972823250992295146452233211218633190073944005829297 | 2025-04-16T22:04:30 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,514.703125 | [
[
0.38214099407196045,
0.6473713517189026,
-0.3358045816421509
],
[
-0.15901656448841095,
-1.1708182096481323,
-0.6325196623802185
],
[
-0.9093040823936462,
0.206862211227417,
-0.8055245876312256
],
[
-0.4493768811225891,
-0.8404088020324707,
-1.8202433586... | [] | null | null | null | null | null | null | 2.635389 | 1.226376 | null | CO_7968276178121261854978467 | 7968276178121261854978467743867985445280264176379954649433323301074985038537940317723255956049517363657654859940557708737938742207187236181672146247367228 | 6593354628278710407586419966187860217260263660376445907365008904152548650747266398228987489210738464580544660438076941277086375987558540992344218152631534 | [
[
12.29699993133545,
0,
0
],
[
0,
12.001999855041504,
0
],
[
0,
0,
11.84000015258789
]
] | [
[
0.4526430070400238,
1.7475199699401855,
2.2122299671173096
],
[
4.113369941711426,
5.144390106201172,
1.3695900440216064
],
[
1.7867599725723267,
5.058529853820801,
4.983069896697998
],
[
4.616580009460449,
2.2136499881744385,
4.8285698890686035
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.009_set.000_8"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4835/MD_4943591359288643733714835.json | null | {"dipole": [[0.38214099407196045, 0.6473713517189026, -0.3358045816421509], [-0.15901656448841095, -1.1708182096481323, -0.6325196623802185], [-0.9093040823936462, 0.206862211227417, -0.8055245876312256], [-0.4493768811225891, -0.8404088020324707, -1.8202433586120605], [0.26943668723106384, -0.04549567028880119, 1.0427... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4029470089470499684439481 | 4029470089470499684439481118097294492264425476285285523325487425511712140343142036012499361362105434065515705254390119713703292566427998182754376215318376 | 2025-04-16T21:29:37 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.50293 | [
[
-1.220176100730896,
-0.9400045871734619,
0.9589000940322876
],
[
-0.7520914077758789,
-0.7200117111206055,
0.5139825344085693
],
[
-0.16527050733566284,
0.6300205588340759,
0.8397803902626038
],
[
-0.38447505235671997,
-0.5486986041069031,
-0.29917562007... | [] | null | null | null | null | null | null | 4.186829 | 1.360758 | null | CO_1157375050655424951528339 | 11573750506554249515283396214057600588078601939827893073857613435283047120512969133521680514586800472840170758698563464423762173806926468366556769343531403 | 1827813807894999275662391677974105334146785627682988756061168015404094016931514705177448900180652158221487503798337348938175621536276607763678961552690261 | [
[
12.340999603271484,
0,
0
],
[
0,
12.390999794006348,
0
],
[
0,
0,
12.12399959564209
]
] | [
[
2.7756500244140625,
5.181369781494141,
10.689499855041504
],
[
4.146560192108154,
1.4122999906539917,
0.6078140139579773
],
[
1.4471900463104248,
9.570710182189941,
10.04419994354248
],
[
12.311200141906738,
2.481829881668091,
1.828279972076416
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.023_set.000_44"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2429/MD_8170544288502949057762429.json | null | {"dipole": [[-1.220176100730896, -0.9400045871734619, 0.9589000940322876], [-0.7520914077758789, -0.7200117111206055, 0.5139825344085693], [-0.16527050733566284, 0.6300205588340759, 0.8397803902626038], [-0.38447505235671997, -0.5486986041069031, -0.2991756200790405], [-0.15806731581687927, 0.9845530390739441, -0.37750... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4030834713874104514990013 | 4030834713874104514990013027901319242202486353838104970823358647690119293261262813116086184569379370511158247835878561328251374981969062408921286903511574 | 2025-04-16T19:06:05 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.873047 | [
[
-0.15179432928562164,
0.3183462917804718,
-0.4343349039554596
],
[
2.450740098953247,
-0.6175054311752319,
0.8248422741889954
],
[
0.829895555973053,
-0.3868224620819092,
-0.6485865116119385
],
[
-0.16919659078121185,
-0.47231730818748474,
1.111868381500... | [] | null | null | null | null | null | null | 3.340293 | 1.341205 | null | CO_2043989563973054055267477 | 2043989563973054055267477093031515175102359754905828424817252264732232349800066464489147803088856369285921777290108369822231762280612789128484488201252059 | 13259183122792749051186908865395811897964948493440694170088952085313720566876772929340587934463069235899523548514344457326955085489052511159862486599093169 | [
[
12.260000228881836,
0,
0
],
[
0,
11.78499984741211,
0
],
[
0,
0,
12.062000274658203
]
] | [
[
7.787079811096191,
0.4365920126438141,
8.610919952392578
],
[
11.958800315856934,
9.52556037902832,
3.3901100158691406
],
[
2.294950008392334,
4.395390033721924,
3.2746999263763428
],
[
3.7339301109313965,
10.892499923706055,
11.078200340270996
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.021_set.000_15"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3558/MD_5298519537765412600833558.json | null | {"dipole": [[-0.15179432928562164, 0.3183462917804718, -0.4343349039554596], [2.450740098953247, -0.6175054311752319, 0.8248422741889954], [0.829895555973053, -0.3868224620819092, -0.6485865116119385], [-0.16919659078121185, -0.47231730818748474, 1.1118683815002441], [0.1622227281332016, -0.3384523093700409, 0.41629451... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4030743282396491807705745 | 4030743282396491807705745589184639685312345865139204998436069582981981471021938113778312527161074264190521876386465886653455832683811502801550726232142555 | 2025-04-16T21:57:13 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.293945 | [
[
0.22425521910190582,
-3.4778454303741455,
0.0946711003780365
],
[
-0.7041506171226501,
-0.7447122931480408,
-0.8521890640258789
],
[
-0.16534610092639923,
0.501152753829956,
-0.4801308810710907
],
[
0.5081738829612732,
0.38890865445137024,
0.201269552111... | [] | null | null | null | null | null | null | 8.874875 | 1.910007 | null | CO_1105056552767035574444701 | 1105056552767035574444701236612498985166571183504861695885082093337844220377495214768798311916310253558086297718128236262057644707500865964327854581059293 | 11725771142217766021887748104412079933731751277123717427476999618156739038161293968979289889494598882690026626198502207467426194495191962540834864389887585 | [
[
11.859000205993652,
0,
0
],
[
0,
11.90999984741211,
0
],
[
0,
0,
11.833000183105469
]
] | [
[
2.8808200359344482,
5.575469970703125,
11.314800262451172
],
[
1.1952600479125977,
1.7449899911880493,
1.7817800045013428
],
[
3.443049907684326,
10.305399894714355,
9.09037971496582
],
[
6.473710060119629,
3.053299903869629,
2.0069000720977783
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.024_set.000_13"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3206/MD_3812900939150383740533206.json | null | {"dipole": [[0.22425521910190582, -3.4778454303741455, 0.0946711003780365], [-0.7041506171226501, -0.7447122931480408, -0.8521890640258789], [-0.16534610092639923, 0.501152753829956, -0.4801308810710907], [0.5081738829612732, 0.38890865445137024, 0.20126955211162567], [0.01717394031584263, 0.4148721694946289, 0.0223855... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4049117676583101504136337 | 4049117676583101504136337787772908742461136728398411356861314988880263778961650418955760850534329249895403149036021204808004623097111368845178593737168741 | 2025-04-16T15:09:30 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.253906 | [
[
-0.7810152769088745,
-0.7586374282836914,
-0.5244125127792358
],
[
-0.056314870715141296,
1.2016199827194214,
0.3494638204574585
],
[
0.8590760231018066,
-0.3303312063217163,
0.9982328414916992
],
[
0.28965380787849426,
-0.1136108785867691,
0.06311595439... | [] | null | null | null | null | null | null | 4.654286 | 1.396937 | null | CO_1007137534928392422992163 | 10071375349283924229921632775721010581768466046922997657428562558302174967333544177572746709567832491463414368207301792218344278496362273631919685496700943 | 6733923919608651033362505985473842226738027021469416891793302658988011571366104841415404971811416640389453443323847790722125703376359688311974047719929051 | [
[
11.751999855041504,
0,
0
],
[
0,
11.973999977111816,
0
],
[
0,
0,
11.821000099182129
]
] | [
[
6.196690082550049,
2.823930025100708,
10.2391996383667
],
[
3.2749900817871094,
3.7975399494171143,
1.898859977722168
],
[
6.479109764099121,
11.967700004577637,
9.98505973815918
],
[
10.74370002746582,
10.968299865722656,
1.9643900394439697
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.028_set.000_20"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6563/MD_1214119439090742912936563.json | null | {"dipole": [[-0.7810152769088745, -0.7586374282836914, -0.5244125127792358], [-0.056314870715141296, 1.2016199827194214, 0.3494638204574585], [0.8590760231018066, -0.3303312063217163, 0.9982328414916992], [0.28965380787849426, -0.1136108785867691, 0.06311595439910889], [0.13441728055477142, 0.2520894706249237, -0.43414... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4010770218965067183304276 | 4010770218965067183304276692777581305263196549819261478002115667474011499090924255942736081994364235173551750788598268941273867949356290767882566689680602 | 2025-04-16T16:09:54 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.523438 | [
[
-0.06931745260953903,
-0.612739622592926,
-0.19113169610500336
],
[
-0.5155344605445862,
-1.5092982053756714,
0.9792303442955017
],
[
-1.0550352334976196,
0.16219289600849152,
0.24041099846363068
],
[
-1.008134126663208,
-0.3321356177330017,
-3.383768796... | [] | null | null | null | null | null | null | 7.308598 | 1.632287 | null | CO_5749631636516875817435037 | 5749631636516875817435037075766504094059106125892910770253717084849018985914270252475400988880301374035934013811668053520041044202048400560515327766008330 | 9612802858548220471321406925737602010675061266328023204286975802051570309974030521646972888521202650083560333324301071711217393841135585959598679263765509 | [
[
11.781000137329102,
0,
0
],
[
0,
11.758999824523926,
0
],
[
0,
0,
11.871000289916992
]
] | [
[
11.33590030670166,
2.3945200443267822,
9.89408016204834
],
[
7.489850044250488,
9.581839561462402,
5.7510600090026855
],
[
7.2778401374816895,
4.516610145568848,
6.451690196990967
],
[
4.538430213928223,
2.3272199630737305,
4.9474101066589355
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.037_set.000_181"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1500/MD_1177839254436306118031500.json | null | {"dipole": [[-0.06931745260953903, -0.612739622592926, -0.19113169610500336], [-0.5155344605445862, -1.5092982053756714, 0.9792303442955017], [-1.0550352334976196, 0.16219289600849152, 0.24041099846363068], [-1.008134126663208, -0.3321356177330017, -3.3837687969207764], [-1.9912078380584717, 0.3203435242176056, 0.47200... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4003949345366396899016776 | 400394934536639689901677675188681714937761740233510696505651209080538031891493808376656051297458239332417118796031369846113655776875550411137190995408877 | 2025-04-16T17:10:51 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,514.898438 | [
[
-0.7908034324645996,
-1.1211223602294922,
-0.47826477885246277
],
[
0.6050062775611877,
0.22682838141918182,
2.2811479568481445
],
[
0.08574680238962173,
-0.277141273021698,
-0.7573544383049011
],
[
0.14676474034786224,
-1.7379294633865356,
2.25239634513... | [] | null | null | null | null | null | null | 3.448444 | 1.407337 | null | CO_8968243821188927727156247 | 8968243821188927727156247250100023038430610400127805013729909471980442200055466280959395710331953108447387177612647213777518553374646397040114785396815470 | 11619239671419991284281529045548057578094858700025591805500357830677838602814376034926324126172660186735614181497321921419875016673626421816801388747265495 | [
[
12.279000282287598,
0,
0
],
[
0,
12.100000381469727,
0
],
[
0,
0,
12.15999984741211
]
] | [
[
1.3344800472259521,
1.897510051727295,
1.945430040359497
],
[
3.897550106048584,
4.723380088806152,
0.8615720272064209
],
[
1.5288599729537964,
4.915939807891846,
4.690529823303223
],
[
4.0788798332214355,
1.8330899477005005,
4.26347017288208
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.008_set.000_110"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0796/MD_4352522552291443627150796.json | null | {"dipole": [[-0.7908034324645996, -1.1211223602294922, -0.47826477885246277], [0.6050062775611877, 0.22682838141918182, 2.2811479568481445], [0.08574680238962173, -0.277141273021698, -0.7573544383049011], [0.14676474034786224, -1.7379294633865356, 2.25239634513855], [1.6124138832092285, 0.7090032696723938, -0.194232955... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4040534631774254201250211 | 4040534631774254201250211083021359118603546029682356029095333432583490850302806631817620897473476463240532100154086730557313436945000280531779009190992735 | 2025-04-16T21:30:02 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.845703 | [
[
0.1595369577407837,
0.12077551335096359,
-0.01979800872504711
],
[
-0.17268146574497223,
1.3701732158660889,
-1.9453377723693848
],
[
0.7603332996368408,
-0.8327000737190247,
-0.6553150415420532
],
[
-0.7630494236946106,
-0.23326744139194489,
0.367964446... | [] | null | null | null | null | null | null | 7.221889 | 1.691064 | null | CO_5734491200768383357789574 | 5734491200768383357789574765468610855495682798898870885544479413966822855216406546716747714576457693554198758596362031674737072921815531589417564054014411 | 12007132799727943932102693719253453024602050638853896553986807805815022860030194607895354898600033564123459109068498892415281961006010621132966893269483000 | [
[
12.295000076293945,
0,
0
],
[
0,
12.02299976348877,
0
],
[
0,
0,
12.312000274658203
]
] | [
[
5.471290111541748,
4.732880115509033,
4.374499797821045
],
[
9.879030227661133,
9.110219955444336,
1.792870044708252
],
[
8.212030410766602,
8.11166000366211,
6.846449851989746
],
[
5.933889865875244,
8.591839790344238,
7.60129976272583
],
[
4.57... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_115"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2540/MD_2690643406223244033442540.json | null | {"dipole": [[0.1595369577407837, 0.12077551335096359, -0.01979800872504711], [-0.17268146574497223, 1.3701732158660889, -1.9453377723693848], [0.7603332996368408, -0.8327000737190247, -0.6553150415420532], [-0.7630494236946106, -0.23326744139194489, 0.3679644465446472], [0.7879207134246826, 0.4918942153453827, -0.28223... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4050510720143867656921957 | 4050510720143867656921957392155392210248574474069570077758724719816964081022194607161303709756434512191631185870579963788088427079679214467827514941016459 | 2025-04-16T21:26:02 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.830078 | [
[
0.5823522806167603,
-0.17114445567131042,
-0.7208900451660156
],
[
-0.5821599960327148,
-0.3432181179523468,
-0.4418199062347412
],
[
-0.052138373255729675,
-0.35180559754371643,
1.472844123840332
],
[
-0.4539729952812195,
0.30654799938201904,
-1.4996931... | [] | null | null | null | null | null | null | 7.599636 | 1.542703 | null | CO_1261000631167715467282085 | 12610006311677154672820854830691900940348208321524346698866669273354580979151909135202421886152420237532012418324439834236799052680577823755495753707808938 | 4511432003585509675653538161041800073167354191065835756861095766106219288453865324317337969089890325134125896314717116322854243295459429852915331014618046 | [
[
11.918000221252441,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.159000396728516
]
] | [
[
7.071320056915283,
3.004110097885132,
11.352700233459473
],
[
1.8365999460220337,
7.465149879455566,
5.839829921722412
],
[
2.988909959793091,
6.440070152282715,
9.218870162963867
],
[
1.0639499425888062,
7.4330902099609375,
8.322509765625
],
[
1... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.033_set.000_87"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6620/MD_4567123322888516433806620.json | null | {"dipole": [[0.5823522806167603, -0.17114445567131042, -0.7208900451660156], [-0.5821599960327148, -0.3432181179523468, -0.4418199062347412], [-0.052138373255729675, -0.35180559754371643, 1.472844123840332], [-0.4539729952812195, 0.30654799938201904, -1.4996931552886963], [0.041755229234695435, -0.5817804932594299, -0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4045474470727235095219075 | 4045474470727235095219075254251905612128266831152490904156635414808407780948249297142891743343986488201568017405415675077168274334421084502949568357617494 | 2025-04-16T19:57:28 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.823242 | [
[
-4.72050666809082,
1.2666395902633667,
1.4134361743927002
],
[
0.10596852749586105,
0.13882774114608765,
-0.033885084092617035
],
[
-0.26063427329063416,
-0.7176288366317749,
-0.9266908764839172
],
[
-0.044052768498659134,
-0.1829051971435547,
-0.0705608... | [] | null | null | null | null | null | null | 6.587694 | 1.724707 | null | CO_2608944971352671878355819 | 2608944971352671878355819711487161922764985710114905490253699326659923111707634562800379853862605285526579480486804654369423045347621877433066724853941296 | 10702431530584209590733534150189355959040629153593108941040159168707342437795416656275283075972343994394091075225107245905305826659008314912546097410787787 | [
[
11.989999771118164,
0,
0
],
[
0,
11.881999969482422,
0
],
[
0,
0,
11.76099967956543
]
] | [
[
10.982399940490723,
4.625110149383545,
3.166879892349243
],
[
4.123109817504883,
10.770400047302246,
8.2989501953125
],
[
9.442770004272461,
6.79449987411499,
1.2306499481201172
],
[
10.624500274658203,
11.539600372314453,
7.845089912414551
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.022_set.000_93"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5874/MD_4971107106531720909995874.json | null | {"dipole": [[-4.72050666809082, 1.2666395902633667, 1.4134361743927002], [0.10596852749586105, 0.13882774114608765, -0.033885084092617035], [-0.26063427329063416, -0.7176288366317749, -0.9266908764839172], [-0.044052768498659134, -0.1829051971435547, -0.07056084275245667], [0.28013351559638977, 0.409763902425766, -0.19... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4035932979542163683373040 | 4035932979542163683373040870275459632672416145864086851705941485270874528224381970140834722815596522066980589178060385576161623177616182412343031195564298 | 2025-04-16T15:45:08 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.904297 | [
[
2.2730655670166016,
-0.5538454651832581,
-1.2787134647369385
],
[
-0.14881698787212372,
-0.37418755888938904,
-0.11088190972805023
],
[
-0.1932775378227234,
-1.244519829750061,
-0.04734634980559349
],
[
0.6150639057159424,
-0.017726728692650795,
0.895564... | [] | null | null | null | null | null | null | 3.081975 | 1.125733 | null | CO_1114519699224981001946667 | 11145196992249810019466677332670903376791275243691539778513740666741173963925653696990523718077230326665260563440931999591980555546351119096945966875950227 | 7682557366209980980294720451121787851583387418380525343174350797614308113487509073303930925928610319634368314357906279746793753146491901624573330933752774 | [
[
12.286999702453613,
0,
0
],
[
0,
12.39799976348877,
0
],
[
0,
0,
12.359000205993652
]
] | [
[
0.3651160001754761,
0.3038179874420166,
2.203579902648926
],
[
2.500610113143921,
6.245110034942627,
2.270319938659668
],
[
0.40417200326919556,
6.2759199142456055,
6.475759983062744
],
[
3.6617000102996826,
2.7519400119781494,
3.616760015487671
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.011_set.000_96"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8254/MD_4021583689195267957898254.json | null | {"dipole": [[2.2730655670166016, -0.5538454651832581, -1.2787134647369385], [-0.14881698787212372, -0.37418755888938904, -0.11088190972805023], [-0.1932775378227234, -1.244519829750061, -0.04734634980559349], [0.6150639057159424, -0.017726728692650795, 0.895564615726471], [-1.9280928373336792, 1.0298538208007812, 0.760... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4035883946210451405548896 | 4035883946210451405548896851646001631016516775550763693531876922598975080036395308408377111496847519029498465716130002100590477664087338300764153607090298 | 2025-04-16T21:51:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,505.598633 | [
[
0.14327625930309296,
0.07154762744903564,
0.18171322345733643
],
[
-0.8493891358375549,
-1.0022751092910767,
0.6115415096282959
],
[
-0.8236590623855591,
-2.3549602031707764,
-0.3304428160190582
],
[
-0.38912156224250793,
0.8479673266410828,
-0.510061621... | [] | null | null | null | null | null | null | 4.179478 | 1.40521 | null | CO_8201072912767125067284889 | 8201072912767125067284889337000299894223760311572906775941689259955604054300679448040434186687708748688061250049918533645217159221929231213581539926288318 | 4954273959930665693135952222793614000012003855164824854870597211809963818983833051492280470824192049811560253366345052561182141595266800599173000823500687 | [
[
11.968000411987305,
0,
0
],
[
0,
12.32699966430664,
0
],
[
0,
0,
11.994999885559082
]
] | [
[
1.0322999954223633,
1.6763800382614136,
1.739590048789978
],
[
4.443480014801025,
4.956110000610352,
1.114109992980957
],
[
1.7891000509262085,
4.908120155334473,
3.550489902496338
],
[
4.212170124053955,
0.9094539880752563,
5.102099895477295
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.013_set.000_178"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0659/MD_9137029160496415150660659.json | null | {"dipole": [[0.14327625930309296, 0.07154762744903564, 0.18171322345733643], [-0.8493891358375549, -1.0022751092910767, 0.6115415096282959], [-0.8236590623855591, -2.3549602031707764, -0.3304428160190582], [-0.38912156224250793, 0.8479673266410828, -0.5100616216659546], [-1.3872520923614502, -0.33334043622016907, -0.30... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4065812077391899455079567 | 4065812077391899455079567163456108664621903029796317956884340073024954401674049419758525896624123620445737196090405281348547092724052778264578851597357745 | 2025-04-16T18:08:36 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.293945 | [
[
-0.7147126793861389,
-0.8326939344406128,
-1.0230357646942139
],
[
0.30163049697875977,
0.7900840640068054,
1.2688486576080322
],
[
-0.2944941520690918,
0.9214211702346802,
-0.7804012894630432
],
[
0.1451166570186615,
-2.3941197395324707,
-1.017000317573... | [] | null | null | null | null | null | null | 4.332189 | 1.471624 | null | CO_5346735018749466854357837 | 534673501874946685435783740437969311000223779393394248865585541063548905364062907786772553751648050655944060274817908034964705990089446394193401845489682 | 9315581017563508523406326084101458735329475267424234886569654219452510135152241092038521486612297359375368770066737613409879188294345020681648621888090902 | [
[
11.753999710083008,
0,
0
],
[
0,
11.717000007629395,
0
],
[
0,
0,
12.152999877929688
]
] | [
[
6.929759979248047,
8.690959930419922,
0.3031199872493744
],
[
3.3468899726867676,
1.0495200157165527,
6.362649917602539
],
[
1.4600600004196167,
11.440899848937988,
2.6341400146484375
],
[
9.23153018951416,
6.632120132446289,
4.83351993560791
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.034_set.000_167"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1653/MD_5312417165487254888721653.json | null | {"dipole": [[-0.7147126793861389, -0.8326939344406128, -1.0230357646942139], [0.30163049697875977, 0.7900840640068054, 1.2688486576080322], [-0.2944941520690918, 0.9214211702346802, -0.7804012894630432], [0.1451166570186615, -2.3941197395324707, -1.0170003175735474], [-0.4684344232082367, 1.1084293127059937, -0.1286060... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4065786697527692238947003 | 4065786697527692238947003985425533852378963727943779096809589234127256520574052011732255749892905027970246909090882067764859385681947628799536402675094425 | 2025-04-16T15:44:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,525.046875 | [
[
-0.19589440524578094,
0.2395028918981552,
-0.31814831495285034
],
[
-0.036429960280656815,
0.14788368344306946,
-0.26389238238334656
],
[
-0.07552409917116165,
0.41276541352272034,
0.4899062216281891
],
[
0.19665750861167908,
1.4545985460281372,
0.749545... | [] | null | null | null | null | null | null | 3.668649 | 1.182327 | null | CO_4334035760102404176237306 | 4334035760102404176237306651002315558648331663056302044649658940813078988164583349612547247457040091965952077764116872397717227568553619081635422088968287 | 10536359657146783343608714927391409629676893797479137945239951614369858575446061042218924431850188300347337014271947670146837901087189137163472908255567953 | [
[
12.347000122070312,
0,
0
],
[
0,
12.10200023651123,
0
],
[
0,
0,
12.399999618530273
]
] | [
[
1.4112770557403564,
1.4112470149993896,
1.4919049739837646
],
[
4.482126235961914,
4.4821038246154785,
1.4816609621047974
],
[
1.3739360570907593,
4.3937602043151855,
4.472278118133545
],
[
4.340851783752441,
1.3573859930038452,
4.418406009674072
],
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data-train-gete_set.000_29"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9427/MD_8863013774996750145019427.json | null | {"dipole": [[-0.19589440524578094, 0.2395028918981552, -0.31814831495285034], [-0.036429960280656815, 0.14788368344306946, -0.26389238238334656], [-0.07552409917116165, 0.41276541352272034, 0.4899062216281891], [0.19665750861167908, 1.4545985460281372, 0.7495459914207458], [0.2867535948753357, -0.0017056697979569435, -... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4065737463366118987931906 | 4065737463366118987931906481216692477011694994643156874584377806961804747894882522777469614730405920641008943551391222555247549084541242542101305469579007 | 2025-04-16T17:57:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.013672 | [
[
-0.07072950154542923,
0.3549109697341919,
0.2794521749019623
],
[
0.02478543482720852,
0.9306144118309021,
-1.0817649364471436
],
[
-0.29982712864875793,
-0.18679578602313995,
0.18553131818771362
],
[
0.43823477625846863,
0.3277966380119324,
1.1413229703... | [] | null | null | null | null | null | null | 4.484119 | 1.514782 | null | CO_1128120561757870034590133 | 11281205617578700345901332200806845245055851054844639413744480512456193745855081213414961930670127074961970712197426587397401550303886545921847779605075122 | 607507348915995703801395482702977188667734261807193869373968493816639874505058381321043385746488806133308723569123876756544708610119475664085097500949796 | [
[
11.859000205993652,
0,
0
],
[
0,
11.90999984741211,
0
],
[
0,
0,
11.833000183105469
]
] | [
[
3.251430034637451,
7.717710018157959,
11.786199569702148
],
[
8.475210189819336,
5.217520236968994,
2.5301098823547363
],
[
2.072700023651123,
3.2403500080108643,
9.835539817810059
],
[
11.111700057983398,
6.407519817352295,
7.393819808959961
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.024_set.000_4"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0779/MD_5647981468623883452030779.json | null | {"dipole": [[-0.07072950154542923, 0.3549109697341919, 0.2794521749019623], [0.02478543482720852, 0.9306144118309021, -1.0817649364471436], [-0.29982712864875793, -0.18679578602313995, 0.18553131818771362], [0.43823477625846863, 0.3277966380119324, 1.1413229703903198], [-0.17111103236675262, -0.7723969221115112, -0.592... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4052415161520693547524720 | 4052415161520693547524720210643020105895009912981360540801947775015491519349375295349246946777319159206902276186475985198036897487486656891487932780814549 | 2025-04-16T16:51:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.265625 | [
[
-0.31137189269065857,
-0.39391666650772095,
-1.5308600664138794
],
[
0.008511380292475224,
0.4395948648452759,
0.27345892786979675
],
[
-0.4823189079761505,
-0.371147483587265,
-0.3737715482711792
],
[
-0.06462879478931427,
0.02193973772227764,
-0.069292... | [] | null | null | null | null | null | null | 7.121181 | 1.383691 | null | CO_6642528942900266204839886 | 6642528942900266204839886791548749061838422217867688044526940017666154011176922086142545193016528152687603417668681037751578957677246317765011183979006604 | 3973960471944292529939125492458725869167469479282996503810203491856858372620846343140451601406108306020298660645167713788772202055439831371997346121169449 | [
[
11.866999626159668,
0,
0
],
[
0,
12.236000061035156,
0
],
[
0,
0,
12.177000045776367
]
] | [
[
1.7856600284576416,
6.800509929656982,
5.537869930267334
],
[
6.161789894104004,
1.529379963874817,
6.236559867858887
],
[
4.279819965362549,
5.744019985198975,
3.28767991065979
],
[
3.778019905090332,
4.428060054779053,
6.72806978225708
],
[
2.9... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.021_set.000_19"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0787/MD_4293881434718701779600787.json | null | {"dipole": [[-0.31137189269065857, -0.39391666650772095, -1.5308600664138794], [0.008511380292475224, 0.4395948648452759, 0.27345892786979675], [-0.4823189079761505, -0.371147483587265, -0.3737715482711792], [-0.06462879478931427, 0.02193973772227764, -0.06929277628660202], [-0.512576162815094, 0.9306087493896484, 0.66... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4053138039634874013329298 | 4053138039634874013329298965050299924392785333634214351005417484335386385096652788785166973476123643908339375872837753455837232586837782132465080815329112 | 2025-04-16T16:42:03 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.786133 | [
[
-1.0508767366409302,
-0.5049317479133606,
-1.1087898015975952
],
[
-0.05690108239650726,
0.09602813422679901,
0.7011706829071045
],
[
0.29675981402397156,
-0.2646297514438629,
4.274758815765381
],
[
-0.18502017855644226,
0.24691897630691528,
-1.177053093... | [] | null | null | null | null | null | null | 6.676959 | 1.399794 | null | CO_1020018621888071550270306 | 10200186218880715502703062416829620863252064699076289007159868894335569643884207415134988572876947707499709336507621490148301186974344723661962826923047064 | 10777461587227270083210526283007394278801330824516093511105226767026766660675977013121939018551061787534104591660719018633820485357625962164653895997672425 | [
[
12.199000358581543,
0,
0
],
[
0,
12.03499984741211,
0
],
[
0,
0,
12.333999633789062
]
] | [
[
9.993969917297363,
11.52180004119873,
8.957229614257812
],
[
5.465199947357178,
5.358590126037598,
6.192389965057373
],
[
10.481399536132812,
9.84319019317627,
0.6656849980354309
],
[
9.666339874267578,
1.8079500198364258,
7.663700103759766
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_68"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1068/MD_1191419406590216044201068.json | null | {"dipole": [[-1.0508767366409302, -0.5049317479133606, -1.1087898015975952], [-0.05690108239650726, 0.09602813422679901, 0.7011706829071045], [0.29675981402397156, -0.2646297514438629, 4.274758815765381], [-0.18502017855644226, 0.24691897630691528, -1.1770530939102173], [-1.5095070600509644, 1.2996612787246704, 0.89038... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4060702976143923239358101 | 4060702976143923239358101525431574961133652842464522068407555829257964968965930488016778782889998050573571522351503293219452585471287853426125101306474416 | 2025-04-16T17:44:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.683594 | [
[
0.19044366478919983,
0.19486699998378754,
-0.5442752838134766
],
[
0.33645763993263245,
-0.23996825516223907,
-0.8701446056365967
],
[
0.16130279004573822,
1.114330530166626,
0.26806166768074036
],
[
0.6939752101898193,
-0.2585393488407135,
-0.4923719167... | [] | null | null | null | null | null | null | 3.965728 | 1.361937 | null | CO_8202146705231070839095359 | 8202146705231070839095359232749454340847672856384397036784780757203637600182331844617114852495636262327921993056164222654180633433901493018407878932742024 | 9915807096390691739278570300631574612704729582781003788383368784903966560125373476745982321851644637338994044950475794212015482335523665319216376076693884 | [
[
11.814000129699707,
0,
0
],
[
0,
11.847999572753906,
0
],
[
0,
0,
12.411999702453613
]
] | [
[
1.807860016822815,
5.873089790344238,
5.671480178833008
],
[
2.0337600708007812,
0.3321300148963928,
1.5735900402069092
],
[
0.957148015499115,
7.754330158233643,
3.644360065460205
],
[
6.83351993560791,
0.5716120004653931,
1.8202500343322754
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.012_set.000_102"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5070/MD_6369709162611640783665070.json | null | {"dipole": [[0.19044366478919983, 0.19486699998378754, -0.5442752838134766], [0.33645763993263245, -0.23996825516223907, -0.8701446056365967], [0.16130279004573822, 1.114330530166626, 0.26806166768074036], [0.6939752101898193, -0.2585393488407135, -0.49237191677093506], [0.3203985393047333, 0.6468561291694641, 1.187887... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4064449512197421139655326 | 4064449512197421139655326036673127973622744037392878829552865139462871711420637262834278626392071630475929526694179158763729466616247859612710933494617378 | 2025-04-17T17:35:57 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.717773 | [
[
1.555594563484192,
-0.22601591050624847,
-1.2303016185760498
],
[
0.9314906001091003,
0.6116870641708374,
0.5181071162223816
],
[
0.02043101377785206,
-0.5067248344421387,
-0.2654067575931549
],
[
-2.336683750152588,
-0.2899443209171295,
6.70281553268432... | [] | null | null | null | null | null | null | 7.104357 | 1.55149 | null | CO_7936419279368319128827510 | 7936419279368319128827510021886943254040731797313383854661218001454324480849704226816680247415772606403617902579691415204056224100149399143433538633537155 | 2156649357898682299839012296707182178227451885300088823303413010089606235774738579689203291851422385312077635104347615235843720047764532676150461774144419 | [
[
12.406999588012695,
0,
0
],
[
0,
11.826000213623047,
0
],
[
0,
0,
12.13700008392334
]
] | [
[
5.004610061645508,
2.1109700202941895,
3.4027600288391113
],
[
8.54761028289795,
2.879319906234741,
10.81350040435791
],
[
9.121950149536133,
7.9165802001953125,
6.16834020614624
],
[
7.124589920043945,
10.991000175476074,
4.230350017547607
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.035_set.000_62"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5631/MD_6816404145081941398255631.json | null | {"dipole": [[1.555594563484192, -0.22601591050624847, -1.2303016185760498], [0.9314906001091003, 0.6116870641708374, 0.5181071162223816], [0.02043101377785206, -0.5067248344421387, -0.2654067575931549], [-2.336683750152588, -0.2899443209171295, 6.702815532684326], [-0.9696468114852905, -0.4700542092323303, -0.377643108... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4077809624958846995434039 | 4077809624958846995434039578577515222536633643093195748881628605220895033368205767306430032631404492647939993733697551635156718243532812143051414435840738 | 2025-04-16T17:12:08 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.913086 | [
[
-0.853296160697937,
1.24712073802948,
-0.9712435007095337
],
[
0.5808995962142944,
1.751140832901001,
0.3166868984699249
],
[
-0.050802942365407944,
0.11377336829900742,
0.28386881947517395
],
[
0.8698602318763733,
-0.3122841417789459,
-1.222756028175354... | [] | null | null | null | null | null | null | 4.775732 | 1.172344 | null | CO_1011605562465252966699840 | 10116055624652529666998406717532794343338030713812034295034482592560573264694015201996401672892456581660835453586003052590013704565706589433692561562288406 | 9902757822978842603612953488798706150649027515199496978972202298677147414912146674648395228751369716271986274331434434648834205322429771823241790948959001 | [
[
12.298999786376953,
0,
0
],
[
0,
11.753000259399414,
0
],
[
0,
0,
12.340999603271484
]
] | [
[
5.013760089874268,
1.607759952545166,
8.730690002441406
],
[
1.7971700429916382,
5.696609973907471,
3.5377700328826904
],
[
1.4394299983978271,
4.380350112915039,
5.722780227661133
],
[
2.6137900352478027,
1.192929983139038,
4.495019912719727
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.014_set.000_166"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5625/MD_3667205107741493844345625.json | null | {"dipole": [[-0.853296160697937, 1.24712073802948, -0.9712435007095337], [0.5808995962142944, 1.751140832901001, 0.3166868984699249], [-0.050802942365407944, 0.11377336829900742, 0.28386881947517395], [0.8698602318763733, -0.3122841417789459, -1.222756028175354], [0.3274443745613098, -0.47496554255485535, -0.4940729439... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4074822451462994017560836 | 4074822451462994017560836797753447841589144342543196358149249980178370477701918573033311177102518790391947332480244220228359199696755859142142485543387069 | 2025-04-16T21:43:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.160156 | [
[
1.1792010068893433,
-0.5807952284812927,
-1.0050164461135864
],
[
-1.273529052734375,
-2.6014251708984375,
-1.925243616104126
],
[
-0.319950133562088,
-0.15881036221981049,
0.13081258535385132
],
[
0.771146833896637,
0.45633018016815186,
-0.3215107917785... | [] | null | null | null | null | null | null | 4.968636 | 1.634183 | null | CO_3928912834536333692596918 | 3928912834536333692596918011238636054818072881233079560418127812267237505388326228021021541613609881808238827725622738068692373387824749797548202188993028 | 7072721325817132412227717308144721642225649554200921302291216863156042055644934931163817794656377491894086233135056572460184272839189070177214108506351526 | [
[
11.78499984741211,
0,
0
],
[
0,
12.288999557495117,
0
],
[
0,
0,
11.782999992370605
]
] | [
[
2.955319881439209,
10.339799880981445,
4.74576997756958
],
[
12.136899948120117,
8.592320442199707,
4.678030014038086
],
[
9.601880073547363,
1.4816800355911255,
5.785220146179199
],
[
8.778840065002441,
5.7959699630737305,
2.898509979248047
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.028_set.000_123"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4517/MD_1162127355211003361304517.json | null | {"dipole": [[1.1792010068893433, -0.5807952284812927, -1.0050164461135864], [-1.273529052734375, -2.6014251708984375, -1.925243616104126], [-0.319950133562088, -0.15881036221981049, 0.13081258535385132], [0.771146833896637, 0.45633018016815186, -0.32151079177856445], [-0.8461176753044128, 0.1789945513010025, -3.1281747... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4070255385362357443267334 | 4070255385362357443267334857157618848689178233106281000278422216156902659491354496977116832989853155720595948851977178574681836696239829523375098381736081 | 2025-04-16T20:11:35 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.50293 | [
[
-0.5009177327156067,
0.38645273447036743,
-0.24427743256092072
],
[
1.873014211654663,
0.2773495316505432,
0.7007315158843994
],
[
2.251142740249634,
-0.0740642249584198,
0.895845890045166
],
[
0.6514712572097778,
-0.6881511211395264,
-1.1275999546051025... | [] | null | null | null | null | null | null | 7.690838 | 1.646776 | null | CO_9686749290308732454687078 | 9686749290308732454687078766381413148844621800777878780889018732326407544097012813381533583006125799953134164814439341936514686372230945246747863546953943 | 1313722378304823766356080877925645952043721105795566574613036142588973106162002126850569883607978701467049090598055239584370630805058011607728519296672335 | [
[
12.420000076293945,
0,
0
],
[
0,
12.012999534606934,
0
],
[
0,
0,
12.42199993133545
]
] | [
[
11.748499870300293,
3.414940118789673,
2.8775899410247803
],
[
1.1059099435806274,
9.209930419921875,
4.458539962768555
],
[
12.099599838256836,
6.535260200500488,
9.168800354003906
],
[
5.912280082702637,
0.5243390202522278,
3.980710029602051
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.030_set.000_16"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8275/MD_9091482208025617329288275.json | null | {"dipole": [[-0.5009177327156067, 0.38645273447036743, -0.24427743256092072], [1.873014211654663, 0.2773495316505432, 0.7007315158843994], [2.251142740249634, -0.0740642249584198, 0.895845890045166], [0.6514712572097778, -0.6881511211395264, -1.1275999546051025], [-1.3266352415084839, 2.089534044265747, -0.233947247266... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4070379739044755840531181 | 4070379739044755840531181012211269246726609766147173273677684304345868672216266419973359048801881341157016176865800679609634646501640266457366813830375559 | 2025-04-16T17:25:18 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.567383 | [
[
1.6761283874511719,
0.5183760523796082,
-0.008628107607364655
],
[
-0.1643407940864563,
-0.014428002759814262,
0.0901300236582756
],
[
0.31554070115089417,
-1.1215120553970337,
0.1859087496995926
],
[
0.5550132393836975,
0.604744017124176,
0.517310559749... | [] | null | null | null | null | null | null | 4.720383 | 1.581684 | null | CO_1236054743159709039941994 | 12360547431597090399419943311080641359806857462594269595746099114837300245586343903258064136707633917559055095477779281920813882459879379727451020788357632 | 4144635691497377175133316074538670584957141952829474214597874014978194913985036165526074594376304366631604069267432121323668007905091621452690248044531067 | [
[
12.303999900817871,
0,
0
],
[
0,
12.128000259399414,
0
],
[
0,
0,
12.024999618530273
]
] | [
[
12.028800010681152,
1.1932200193405151,
6.680359840393066
],
[
5.412439823150635,
5.113460063934326,
2.646939992904663
],
[
1.9795500040054321,
9.390020370483398,
0.4654519855976105
],
[
11.935500144958496,
2.261320114135742,
0.8190180063247681
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.012_set.000_193"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2330/MD_3154188949504012667102330.json | null | {"dipole": [[1.6761283874511719, 0.5183760523796082, -0.008628107607364655], [-0.1643407940864563, -0.014428002759814262, 0.0901300236582756], [0.31554070115089417, -1.1215120553970337, 0.1859087496995926], [0.5550132393836975, 0.604744017124176, 0.5173105597496033], [-0.39188188314437866, -0.38505610823631287, 0.53050... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4080643756048733812735662 | 4080643756048733812735662127872393885792500196657649093494365343203492364708587296436295987013984246493929846626594313008762847800350331673357111521615288 | 2025-04-16T15:45:48 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,509.155273 | [
[
0.49865415692329407,
0.403371125459671,
-0.43488770723342896
],
[
0.013902468606829643,
-0.7223494052886963,
-0.9031899571418762
],
[
-0.718653678894043,
-0.6472315192222595,
-0.19740621745586395
],
[
-0.004988968372344971,
-0.2565390169620514,
0.1139188... | [] | null | null | null | null | null | null | 3.3468 | 1.253934 | null | CO_6435695253543365370833294 | 6435695253543365370833294465916379648654286245856677346537509594262370404617820003191601531291080397858505608513362395431366186109039539970562688995626421 | 3779192354697391447301358405239356898242870993768047438564165308546856813565936018612056188718843492432624511534935697386600719734811235307077046458023642 | [
[
12.288000106811523,
0,
0
],
[
0,
11.843000411987305,
0
],
[
0,
0,
12.128000259399414
]
] | [
[
0.05005799978971481,
0.7615399956703186,
1.1720000505447388
],
[
4.118800163269043,
5.081079959869385,
2.1038599014282227
],
[
2.0724599361419678,
4.613639831542969,
4.516079902648926
],
[
5.5916900634765625,
1.7355400323867798,
3.218329906463623
],
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.010_set.000_32"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8584/MD_1061336397887195778278584.json | null | {"dipole": [[0.49865415692329407, 0.403371125459671, -0.43488770723342896], [0.013902468606829643, -0.7223494052886963, -0.9031899571418762], [-0.718653678894043, -0.6472315192222595, -0.19740621745586395], [-0.004988968372344971, -0.2565390169620514, 0.11391889303922653], [-0.05907366797327995, 1.7169384956359863, 0.0... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4089034239731826114271629 | 4089034239731826114271629925309679745475146334683191812397169556747252752202848462948223798171182741041006876584724544436997672181019365266690721318897493 | 2025-04-16T20:11:56 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,523.818359 | [
[
-0.2905043065547943,
0.5086032748222351,
0.2010304480791092
],
[
0.511742115020752,
0.341530442237854,
0.04674779623746872
],
[
-0.3570953607559204,
0.12987105548381805,
-0.02200452983379364
],
[
-0.22078834474086761,
-0.8081223964691162,
0.0212347414344... | [] | null | null | null | null | null | null | 4.401692 | 1.148157 | null | CO_9709572288012005071185110 | 9709572288012005071185110912074145085291878757911159988198231401469713851196470210970444996485420923447653931390567463088832149228753942049514399640007178 | 10267123264965188037908950039007698416720021835909698158302852347527215727565179540110584880923959915194087860958808357761752172072869229340977498826725082 | [
[
12.345000267028809,
0,
0
],
[
0,
11.810999870300293,
0
],
[
0,
0,
12.210000038146973
]
] | [
[
1.1481499671936035,
1.785140037536621,
1.5941400527954102
],
[
3.8963799476623535,
4.597720146179199,
1.5032700300216675
],
[
1.6470999717712402,
4.7312397956848145,
4.761209964752197
],
[
4.580540180206299,
1.9663399457931519,
4.843969821929932
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.004_set.000_173"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8930/MD_4375883462986351883388930.json | null | {"dipole": [[-0.2905043065547943, 0.5086032748222351, 0.2010304480791092], [0.511742115020752, 0.341530442237854, 0.04674779623746872], [-0.3570953607559204, 0.12987105548381805, -0.02200452983379364], [-0.22078834474086761, -0.8081223964691162, 0.021234741434454918], [0.43355175852775574, -0.20797087252140045, -0.2189... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4089741075827012940821435 | 4089741075827012940821435984126671388263628942359111245836258540093704917679689692943171528862402840204668706529840053327214322705886729535514127310139569 | 2025-04-16T16:07:34 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.725586 | [
[
1.8803315162658691,
-0.512114405632019,
-0.33488309383392334
],
[
0.8201731443405151,
-0.5852277874946594,
0.736950695514679
],
[
-0.8844487071037292,
-0.01675279438495636,
0.02148156613111496
],
[
-1.576666235923767,
1.479964017868042,
0.730110526084899... | [] | null | null | null | null | null | null | 3.235291 | 1.046627 | null | CO_4198613247736948555687628 | 4198613247736948555687628944207288043314645309290799439835899641415637349929936757303962233766904943428929289795098863857300534786377746480611312159130367 | 7435088405089826383915819367386518753247327568335319656785046894729965428322621477514266584701051942902546864555484301378321081471443841445402986316190732 | [
[
11.979000091552734,
0,
0
],
[
0,
12.020999908447266,
0
],
[
0,
0,
12.116999626159668
]
] | [
[
7.621419906616211,
8.64441967010498,
2.13673996925354
],
[
11.003000259399414,
10.174200057983398,
6.183680057525635
],
[
1.7353999614715576,
3.428420066833496,
4.58158016204834
],
[
2.306720018386841,
6.640260219573975,
5.590219974517822
],
[
5.... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.031_set.000_42"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3703/MD_3270721982696296895133703.json | null | {"dipole": [[1.8803315162658691, -0.512114405632019, -0.33488309383392334], [0.8201731443405151, -0.5852277874946594, 0.736950695514679], [-0.8844487071037292, -0.01675279438495636, 0.02148156613111496], [-1.576666235923767, 1.479964017868042, 0.7301105260848999], [-0.07106580585241318, 0.436382532119751, 0.34568789601... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4087692804586904280786963 | 4087692804586904280786963843074173620453947267352242014457262744161913183197199424018316367046172534593379072487004191961810643475056715837470747983104743 | 2025-04-16T17:20:39 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.6875 | [
[
-0.7076730132102966,
0.6688117980957031,
0.15136906504631042
],
[
0.27011802792549133,
0.8997642397880554,
0.3799128830432892
],
[
-0.6053436398506165,
0.2696398198604584,
1.0910239219665527
],
[
-0.9421704411506653,
1.0852307081222534,
-0.68418288230896... | [] | null | null | null | null | null | null | 9.631425 | 1.436554 | null | CO_1639831638548171757365179 | 163983163854817175736517935840618079278178871146243216912652833683623023580956372706472382455439454184866510892973912859523336590030256392760348662966910 | 7204701703011581223060073188478552204027210731396642300202056598569539058002414486907980271011958739479733307885757247375590395661654006365927836951867486 | [
[
12.170000076293945,
0,
0
],
[
0,
11.946999549865723,
0
],
[
0,
0,
12.020999908447266
]
] | [
[
0.4771299958229065,
11.717300415039062,
10.924500465393066
],
[
5.254640102386475,
11.168600082397461,
6.9604902267456055
],
[
9.137100219726562,
5.540430068969727,
0.14309999346733093
],
[
6.580060005187988,
5.463329792022705,
11.051600456237793
],
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.028_set.000_102"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7020/MD_9994670273296806669217020.json | null | {"dipole": [[-0.7076730132102966, 0.6688117980957031, 0.15136906504631042], [0.27011802792549133, 0.8997642397880554, 0.3799128830432892], [-0.6053436398506165, 0.2696398198604584, 1.0910239219665527], [-0.9421704411506653, 1.0852307081222534, -0.68418288230896], [0.3744688332080841, 0.23353689908981323, -0.21419243514... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4090427873766974126243483 | 4090427873766974126243483673843274696525331734846897777524188176225675157596492950609690993070790244783978621587377296142671755018221627986990166522108081 | 2025-04-17T17:45:49 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,506.12207 | [
[
0.19815337657928467,
-0.6216464638710022,
2.120837688446045
],
[
0.467619389295578,
-1.3366116285324097,
-0.5047338008880615
],
[
-0.9329993724822998,
-0.1878468543291092,
0.32956451177597046
],
[
-0.14018630981445312,
0.9755850434303284,
0.0165296215564... | [] | null | null | null | null | null | null | 3.217622 | 1.314958 | null | CO_7624820530125708871841225 | 7624820530125708871841225909399957154922537939131876768101441558902641099068189691578850193402975187413588714769891578166307699825220515266367500884285760 | 4869786989730308989224953681372103335089045038824157721970868903478411450122835480472116992084119886032302822499759069661625314625552721182091322621826538 | [
[
12.288000106811523,
0,
0
],
[
0,
11.843000411987305,
0
],
[
0,
0,
12.128000259399414
]
] | [
[
11.948399543762207,
11.731800079345703,
11.434599876403809
],
[
4.0301899909973145,
4.881140232086182,
2.2983999252319336
],
[
1.3181500434875488,
5.443210124969482,
4.991909980773926
],
[
4.518819808959961,
1.850469946861267,
2.9892799854278564
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.010_set.000_88"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0404/MD_2298577539471226386670404.json | null | {"dipole": [[0.19815337657928467, -0.6216464638710022, 2.120837688446045], [0.467619389295578, -1.3366116285324097, -0.5047338008880615], [-0.9329993724822998, -0.1878468543291092, 0.32956451177597046], [-0.14018630981445312, 0.9755850434303284, 0.016529621556401253], [1.3185269832611084, 0.08569023758172989, -0.436079... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4091224402010773614714259 | 4091224402010773614714259490894919391774748430874994344096901137097946137642617451388791263085222425957672282574180060010873201341392189060718321131481975 | 2025-04-16T21:13:40 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.261719 | [
[
-1.4095919132232666,
-0.325314998626709,
0.06499388813972473
],
[
-0.3241533637046814,
-0.42837971448898315,
0.4795657694339752
],
[
-0.11071170121431351,
-0.6240689754486084,
-0.11323189735412598
],
[
-1.3864946365356445,
-1.1612361669540405,
-2.5938153... | [] | null | null | null | null | null | null | 4.50256 | 1.523276 | null | CO_4318977449347410937783655 | 43189774493474109377836557242238427255856575965086834400785762590032985090332294339416461398477012341784096164700918687807206154128338253819372344615131 | 7339691248597171647268663439434218327233665772903601275042203574539694417543796433955435680408517698999182181240301096899203478236859611963674698289904028 | [
[
11.722000122070312,
0,
0
],
[
0,
11.89799976348877,
0
],
[
0,
0,
11.864999771118164
]
] | [
[
0.4352929890155792,
8.265870094299316,
0.430978000164032
],
[
8.021050453186035,
5.640639781951904,
-0.050498999655246735
],
[
9.636090278625488,
1.0629500150680542,
3.0723299980163574
],
[
6.069930076599121,
0.949550986289978,
9.304679870605469
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.035_set.000_36"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0631/MD_4411631944295218489320631.json | null | {"dipole": [[-1.4095919132232666, -0.325314998626709, 0.06499388813972473], [-0.3241533637046814, -0.42837971448898315, 0.4795657694339752], [-0.11071170121431351, -0.6240689754486084, -0.11323189735412598], [-1.3864946365356445, -1.1612361669540405, -2.593815326690674], [-0.028769101947546005, 0.22451181709766388, -0.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4098236870552726684227510 | 4098236870552726684227510211235471963638537319503196508371116986435123346653666522911145143178415815193360626155739426043260109416617132721343420893780768 | 2025-04-16T20:13:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.422852 | [
[
-1.9307477474212646,
2.779266357421875,
-0.21986274421215057
],
[
0.4742317497730255,
0.581945538520813,
-0.7718024849891663
],
[
0.3521110415458679,
1.0527582168579102,
-0.3136555552482605
],
[
0.19872725009918213,
-0.5053544640541077,
-0.25854703783988... | [] | null | null | null | null | null | null | 3.746558 | 1.503852 | null | CO_4390201100285158960845764 | 4390201100285158960845764602182552688086877196196317949786859190521632612026162673922752201737361664113896495706146349209636532799658258653472741269389390 | 12893109392216797501028223748873526390337197788565728810083603588346211239621109314457213446982596411058119434753094884330659169291300498361540672760023482 | [
[
11.824000358581543,
0,
0
],
[
0,
12.317999839782715,
0
],
[
0,
0,
12.11299991607666
]
] | [
[
3.105380058288574,
3.2319700717926025,
5.219989776611328
],
[
0.31977298855781555,
1.7646100521087646,
5.609370231628418
],
[
0.3323189914226532,
9.026840209960938,
2.602560043334961
],
[
6.86752986907959,
4.940879821777344,
2.021820068359375
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.034_set.000_27"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4772/MD_3349095477721947482844772.json | null | {"dipole": [[-1.9307477474212646, 2.779266357421875, -0.21986274421215057], [0.4742317497730255, 0.581945538520813, -0.7718024849891663], [0.3521110415458679, 1.0527582168579102, -0.3136555552482605], [0.19872725009918213, -0.5053544640541077, -0.2585470378398895], [-1.4685636758804321, -2.448157548904419, -1.113017678... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4094546377206060624314617 | 4094546377206060624314617975384451043534501840247885185713967563704818805823834411873064587519453712684411540499409311963863152342117253782250300115003380 | 2025-04-16T16:56:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,525.639648 | [
[
0.21340671181678772,
0.17185819149017334,
-0.82756507396698
],
[
0.05460560321807861,
-0.05079111456871033,
0.8691979050636292
],
[
-0.9079881906509399,
0.3303435742855072,
-0.3338788151741028
],
[
-0.22145117819309235,
0.7080432176589966,
0.062240235507... | [] | null | null | null | null | null | null | 1.826563 | 0.887141 | null | CO_7935540887645011765076553 | 7935540887645011765076553025431058884694281757786632778808957671702545551440778526981792996159883370502074201994670442459355237555801977327943448747361184 | 1784461787530033879462428165193848525220925558288093215794653041678366211103349063563246013671045248214337991315576741830516913575190154603046583558033364 | [
[
12.17199993133545,
0,
0
],
[
0,
12.300000190734863,
0
],
[
0,
0,
12.267999649047852
]
] | [
[
1.2608200311660767,
1.5653200149536133,
1.7710100412368774
],
[
4.068689823150635,
4.321090221405029,
1.2399300336837769
],
[
1.9499800205230713,
4.659369945526123,
4.789470195770264
],
[
4.715789794921875,
1.4071199893951416,
4.679969787597656
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.004_set.000_28"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9703/MD_2079713622735909535909703.json | null | {"dipole": [[0.21340671181678772, 0.17185819149017334, -0.82756507396698], [0.05460560321807861, -0.05079111456871033, 0.8691979050636292], [-0.9079881906509399, 0.3303435742855072, -0.3338788151741028], [-0.22145117819309235, 0.7080432176589966, 0.06224023550748825], [0.16458916664123535, -0.3857883810997009, -0.59748... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4099747823102299034753528 | 4099747823102299034753528017672444884164777065799802021803347721924856796325839929163996900837428470408493158250278152623705025060372327266955593189258092 | 2025-04-16T16:10:12 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.229492 | [
[
-1.4079489707946777,
-0.18331502377986908,
-2.0225448608398438
],
[
-1.275827169418335,
0.8985481262207031,
1.0586034059524536
],
[
0.07790236920118332,
-0.28689295053482056,
-0.51898592710495
],
[
0.47147706151008606,
-0.9920555353164673,
-1.07988440990... | [] | null | null | null | null | null | null | 3.668135 | 1.540675 | null | CO_5466658116733514258691232 | 5466658116733514258691232422714828465057076525106567754090648502772344776077198851543582420824144601359505933580460657815981729982427608123294874333896332 | 11595682969686249102534003832382947930433216185315829458567385068068990573877879113336157037878971260714630934856831525129691378630120636357564613323388749 | [
[
12.02299976348877,
0,
0
],
[
0,
11.9350004196167,
0
],
[
0,
0,
11.868000030517578
]
] | [
[
1.1194000244140625,
1.0079599618911743,
3.203579902648926
],
[
8.582839965820312,
2.172800064086914,
6.576419830322266
],
[
10.22350025177002,
4.255980014801025,
5.867259979248047
],
[
9.293169975280762,
9.660969734191895,
5.601109981536865
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.022_set.000_52"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0798/MD_5012618225795316391030798.json | null | {"dipole": [[-1.4079489707946777, -0.18331502377986908, -2.0225448608398438], [-1.275827169418335, 0.8985481262207031, 1.0586034059524536], [0.07790236920118332, -0.28689295053482056, -0.51898592710495], [0.47147706151008606, -0.9920555353164673, -1.07988440990448], [1.2681673765182495, 2.328345775604248, 1.35839354991... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4099189577763846207553964 | 4099189577763846207553964366684876309193900179610262832765317819375449979383426384942833957515632894645630911251628135852550701346600142278281114166597088 | 2025-04-16T21:13:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.910156 | [
[
-0.31609246134757996,
1.1524157524108887,
0.15397925674915314
],
[
1.070783257484436,
0.2688494622707367,
0.23115605115890503
],
[
0.6424641609191895,
1.0913550853729248,
-2.183851718902588
],
[
-1.1028263568878174,
0.6187673211097717,
-0.797627687454223... | [] | null | null | null | null | null | null | 4.570538 | 1.528966 | null | CO_1250441526229412429915552 | 12504415262294124299155527550797371649874218016224606646662477713474007957712230511237454254967222499224490642869142212927024060292987945076579357625040413 | 132168015108641710584028124751957382641851489649799356555061341234837299456559749753358550000552918373861536341207425093543889498870774539739393050545265 | [
[
12.324999809265137,
0,
0
],
[
0,
11.960000038146973,
0
],
[
0,
0,
11.845999717712402
]
] | [
[
11.50570011138916,
6.836269855499268,
10.374699592590332
],
[
1.0762300491333008,
5.850470066070557,
-0.291949987411499
],
[
1.6783499717712402,
5.28508996963501,
6.024179935455322
],
[
10.913900375366211,
0.9725900292396545,
2.540940046310425
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.014_set.000_58"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8387/MD_8606473539237914628058387.json | null | {"dipole": [[-0.31609246134757996, 1.1524157524108887, 0.15397925674915314], [1.070783257484436, 0.2688494622707367, 0.23115605115890503], [0.6424641609191895, 1.0913550853729248, -2.183851718902588], [-1.1028263568878174, 0.6187673211097717, -0.7976276874542236], [-0.004498916212469339, -0.8097710013389587, 0.11631413... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4095835742594483764925524 | 4095835742594483764925524827931560820738366765939004999929618326900965510211569563731867243447328866448790379112839160781235509447152908124240487615051154 | 2025-04-17T18:06:06 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.338867 | [
[
1.5610988140106201,
0.5351396203041077,
-0.7200338244438171
],
[
-0.3862912952899933,
0.23462294042110443,
-0.25692880153656006
],
[
-0.9021517634391785,
-1.9169862270355225,
-0.1189870536327362
],
[
1.1089389324188232,
-0.6998892426490784,
1.75409555435... | [] | null | null | null | null | null | null | 7.465194 | 1.775189 | null | CO_8827433134384366789659607 | 8827433134384366789659607241766719332064301525700067313460196412536235969688242608820667834072308923172293862890664668485923373045136692056730056877518267 | 2342724309934717509862677512603409585923000205753001065712042312314434777216783170318000286871291400523151824825438585268519440991482625793547012905009997 | [
[
12.178999900817871,
0,
0
],
[
0,
11.92199993133545,
0
],
[
0,
0,
12.057000160217285
]
] | [
[
4.857590198516846,
2.04338002204895,
0.2923809885978699
],
[
7.248859882354736,
1.0882899761199951,
3.7656900882720947
],
[
7.57790994644165,
6.351679801940918,
1.1833399534225464
],
[
11.866900444030762,
10.641400337219238,
2.7433700561523438
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.036_set.000_100"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8791/MD_1160467148558638654098791.json | null | {"dipole": [[1.5610988140106201, 0.5351396203041077, -0.7200338244438171], [-0.3862912952899933, 0.23462294042110443, -0.25692880153656006], [-0.9021517634391785, -1.9169862270355225, -0.1189870536327362], [1.1089389324188232, -0.6998892426490784, 1.7540955543518066], [1.2127656936645508, 0.10226716846227646, -0.738552... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4100004428822033968595799 | 4100004428822033968595799720218237209672352467222105151130692184798820335913230356195265503842693254399770187274009108504955318785535208266806639490574185 | 2025-04-16T20:38:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,516.726563 | [
[
0.04183441773056984,
-0.16980130970478058,
-1.4271551370620728
],
[
0.6334221363067627,
-1.0596035718917847,
-0.1759076863527298
],
[
-0.806352436542511,
0.5740563869476318,
-0.37378233671188354
],
[
0.878391683101654,
1.8797705173492432,
0.0163969527930... | [] | null | null | null | null | null | null | 3.213912 | 1.17361 | null | CO_1022735637549021344605358 | 10227356375490213446053583041538363221760175164998131071758015902727783077772692448857179122707657814675706326518993614946907442838277103572884708201778439 | 11135712930625341282780652529627015881257197310641223502674821658630395513556728674052546480793918137094257533099869228832013519905852346059038043706597218 | [
[
12.414999961853027,
0,
0
],
[
0,
12.09000015258789,
0
],
[
0,
0,
12.42199993133545
]
] | [
[
0.9876059889793396,
1.5375100374221802,
1.8506699800491333
],
[
3.8130600452423096,
4.967410087585449,
1.7694799900054932
],
[
1.8003499507904053,
4.516779899597168,
4.870820045471191
],
[
4.149539947509766,
1.0104700326919556,
4.042610168457031
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.007_set.000_6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1338/MD_7123181660331083400501338.json | null | {"dipole": [[0.04183441773056984, -0.16980130970478058, -1.4271551370620728], [0.6334221363067627, -1.0596035718917847, -0.1759076863527298], [-0.806352436542511, 0.5740563869476318, -0.37378233671188354], [0.878391683101654, 1.8797705173492432, 0.01639695279300213], [0.35787543654441833, -1.1447687149047852, -0.715136... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4080122192702267468477264 | 4080122192702267468477264634704775648678716525714275836565203695765345591631245631975746973082739132657925186875991154844922688984746044784200763072569257 | 2025-04-16T21:51:00 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,516.438477 | [
[
-0.43989261984825134,
0.0920269787311554,
0.7491844892501831
],
[
-2.3024497032165527,
-1.4211207628250122,
0.036309633404016495
],
[
-0.17095470428466797,
-0.1760033220052719,
0.013480293564498425
],
[
0.7419838905334473,
-0.8645663261413574,
-0.8383652... | [] | null | null | null | null | null | null | 3.209018 | 1.262564 | null | CO_7652379070125802619831551 | 7652379070125802619831551688897785923981634932355081839726858716068458540879867616861150164312260841105165307581161128420891081974988807171396948628293467 | 8375257531508943518311078106440181207795320704106524319240127160771188565716866505109856410216502033923463842153878769218706506269627246233804169993160551 | [
[
12.293999671936035,
0,
0
],
[
0,
12.232999801635742,
0
],
[
0,
0,
11.944000244140625
]
] | [
[
1.2909899950027466,
1.617959976196289,
1.1513400077819824
],
[
4.311260223388672,
4.875259876251221,
1.9961899518966675
],
[
1.5785000324249268,
5.080860137939453,
4.74330997467041
],
[
4.233870029449463,
2.032870054244995,
4.950230121612549
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.007_set.000_66"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4223/MD_7307577117824031250644223.json | null | {"dipole": [[-0.43989261984825134, 0.0920269787311554, 0.7491844892501831], [-2.3024497032165527, -1.4211207628250122, 0.036309633404016495], [-0.17095470428466797, -0.1760033220052719, 0.013480293564498425], [0.7419838905334473, -0.8645663261413574, -0.8383652567863464], [0.06716081500053406, 1.539609432220459, 0.2268... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4081918637782401612936834 | 4081918637782401612936834184724260556998437842198613160465419369849169482010861377863541399985150657786990454480921415457893237508972069100731478157892275 | 2025-04-16T21:56:50 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,509.71875 | [
[
-0.06575442105531693,
0.3482862710952759,
-0.36963361501693726
],
[
-0.7604551911354065,
-0.20662979781627655,
-3.148322582244873
],
[
-0.8076297640800476,
0.397307425737381,
2.8685803413391113
],
[
0.6249945759773254,
-1.5946305990219116,
0.221847116947... | [] | null | null | null | null | null | null | 4.183055 | 1.472356 | null | CO_5930191430135352229726273 | 5930191430135352229726273468649808967407746566022974296058317175514813900832614660545409098479154358384644468390062915487740176326722379466110843598704882 | 7103464401739736969419598415353453872297783167741558505248864771051536996139202795268473201403734392786342719018707928033346720944170448735143487565513711 | [
[
11.758000373840332,
0,
0
],
[
0,
12.322999954223633,
0
],
[
0,
0,
12.192999839782715
]
] | [
[
2.4129300117492676,
0.9644830226898193,
1.652809977531433
],
[
4.923270225524902,
4.551330089569092,
1.9515899419784546
],
[
1.5317599773406982,
3.901010036468506,
4.0703301429748535
],
[
4.427889823913574,
2.0453898906707764,
5.061910152435303
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.010_set.000_111"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8977/MD_8363495660836147946638977.json | null | {"dipole": [[-0.06575442105531693, 0.3482862710952759, -0.36963361501693726], [-0.7604551911354065, -0.20662979781627655, -3.148322582244873], [-0.8076297640800476, 0.397307425737381, 2.8685803413391113], [0.6249945759773254, -1.5946305990219116, 0.22184711694717407], [-0.6559984683990479, -0.08737842738628387, 0.47282... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4083387356206655820619215 | 4083387356206655820619215824852982787586364330524791855577765217467558472579447080433167008073577009604862406818874273662933429592849865316584826514721002 | 2025-04-16T16:46:19 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.052734 | [
[
0.7540808916091919,
-0.08467208594083786,
-0.03598310425877571
],
[
-0.2700013220310211,
1.6572518348693848,
-2.017622709274292
],
[
0.019604146480560303,
0.422563374042511,
0.08099900186061859
],
[
-0.06341522932052612,
-0.9525479674339294,
1.4155923128... | [] | null | null | null | null | null | null | 3.541016 | 1.505494 | null | CO_3487208732687077382363669 | 3487208732687077382363669855618710465514139407234139438036546529131696343452118414405989680410449415139702574406140535642707906136915809374651769687466580 | 6948762375296887013607310531888178481700295722521115827511239620323547236563973340489539843147963204086228302756010322561826100292720644501430484091817233 | [
[
11.76200008392334,
0,
0
],
[
0,
11.95300006866455,
0
],
[
0,
0,
11.75100040435791
]
] | [
[
9.115019798278809,
6.628870010375977,
0.4110319912433624
],
[
0.5769950151443481,
3.3065099716186523,
9.702790260314941
],
[
10.156700134277344,
6.963200092315674,
5.254149913787842
],
[
1.2087199687957764,
0.7825130224227905,
4.345680236816406
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_150"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4322/MD_8658927942171079536424322.json | null | {"dipole": [[0.7540808916091919, -0.08467208594083786, -0.03598310425877571], [-0.2700013220310211, 1.6572518348693848, -2.017622709274292], [0.019604146480560303, 0.422563374042511, 0.08099900186061859], [-0.06341522932052612, -0.9525479674339294, 1.4155923128128052], [-0.34748974442481995, 0.34344539046287537, 0.7073... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4100326263483749233279082 | 4100326263483749233279082448949685761881188553021377210440530225051317179504162573364491266864240639040211533711468350702466819606058500982381462050655809 | 2025-04-16T21:37:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.564453 | [
[
-0.07515077292919159,
-0.605595588684082,
-0.1611531525850296
],
[
-0.050272781401872635,
2.6816565990448,
0.31224197149276733
],
[
0.6964218616485596,
0.15968041121959686,
0.22295115888118744
],
[
1.3340924978256226,
0.8361911177635193,
-0.4800172448158... | [] | null | null | null | null | null | null | 5.198076 | 1.557735 | null | CO_2337281344385959721721386 | 2337281344385959721721386506968330397847755158152843640468185163120558516374272173073637895806936478908816837908114147888175964368112739142213949714926590 | 9084465243733916403182111648615066445615952052912220279430284339128434102799250691963321321442344016514799025327376639625602541155061544162249382198735619 | [
[
12.324999809265137,
0,
0
],
[
0,
11.960000038146973,
0
],
[
0,
0,
11.845999717712402
]
] | [
[
1.7132600545883179,
5.7457098960876465,
0.6893889904022217
],
[
4.69950008392334,
5.274489879608154,
1.4019800424575806
],
[
2.0722200870513916,
7.316579818725586,
2.647439956665039
],
[
10.631099700927734,
1.534980058670044,
1.408959984779358
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.014_set.000_18"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2963/MD_9565227987553736700172963.json | null | {"dipole": [[-0.07515077292919159, -0.605595588684082, -0.1611531525850296], [-0.050272781401872635, 2.6816565990448, 0.31224197149276733], [0.6964218616485596, 0.15968041121959686, 0.22295115888118744], [1.3340924978256226, 0.8361911177635193, -0.4800172448158264], [0.3289402425289154, 0.07464323937892914, -0.01793190... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4115540486392205051397444 | 4115540486392205051397444634021205773857205587099172478637630791975618648866871105561387718111195847865672721713777046188422481623888594084335610382626680 | 2025-04-16T20:47:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.629883 | [
[
-0.3360539674758911,
0.6704516410827637,
-1.471871256828308
],
[
-0.7792216539382935,
-0.6263880729675293,
-0.7748307585716248
],
[
3.6161012649536133,
1.3731361627578735,
4.141669273376465
],
[
0.241074338555336,
0.3340747356414795,
-0.3526252508163452
... | [] | null | null | null | null | null | null | 9.900064 | 1.785652 | null | CO_8343683979951612707887003 | 8343683979951612707887003863562201261475447919673757883771841391681364798297650651646780176314956451340256680214960641290996759135744049223373332286105592 | 11444350093656352017145074549026201329814181762198468153157523130618560163513269462835234509795481692644357940059388898937324216196134092708845042661874874 | [
[
11.722999572753906,
0,
0
],
[
0,
12.241000175476074,
0
],
[
0,
0,
11.77299976348877
]
] | [
[
2.656359910964966,
5.4747700691223145,
9.332340240478516
],
[
2.919919967651367,
9.728050231933594,
4.817379951477051
],
[
6.54764986038208,
4.714439868927002,
5.88677978515625
],
[
11.065500259399414,
8.259289741516113,
7.934229850769043
],
[
5.... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.028_set.000_137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5723/MD_3531177402082518341915723.json | null | {"dipole": [[-0.3360539674758911, 0.6704516410827637, -1.471871256828308], [-0.7792216539382935, -0.6263880729675293, -0.7748307585716248], [3.6161012649536133, 1.3731361627578735, 4.141669273376465], [0.241074338555336, 0.3340747356414795, -0.3526252508163452], [-2.505579710006714, 0.41403502225875854, -4.450418472290... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4112393479017731345415004 | 4112393479017731345415004385786461909816705172635227750971009748098028034675268503146687231034557055385070899525605015527412442333174553090776328936091293 | 2025-04-16T15:44:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,532.947266 | [
[
0.2773973345756531,
0.2774580121040344,
0.2774410545825958
],
[
0.27738603949546814,
0.27744773030281067,
0.2774292230606079
],
[
0.27742716670036316,
0.2774420976638794,
0.27745237946510315
],
[
0.27741482853889465,
0.2774220407009125,
0.277475506067276... | [] | null | null | null | null | null | null | 0.480894 | 0.480556 | null | CO_9306998303100245343769553 | 9306998303100245343769553932329620616725730400842755073653300370953344567949225392279636332938575403054052606712064589217183430763618398174882547743263567 | 4567365396427349351816887866230802836427181574984494455296170346873540544679226702802178922674302258527953946693890403145889873492191109103938450196019831 | [
[
12.364999771118164,
0,
0
],
[
0,
12.364999771118164,
0
],
[
0,
0,
12.364999771118164
]
] | [
[
1.4064630270004272,
1.4064340591430664,
1.4868160486221313
],
[
4.497711181640625,
4.4976887702941895,
1.486812949180603
],
[
1.4064359664916992,
4.497693061828613,
4.578066825866699
],
[
4.497702121734619,
1.4064329862594604,
4.578057765960693
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data-train-gete_set.000_1"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6140/MD_9463124965285651193216140.json | null | {"dipole": [[0.2773973345756531, 0.2774580121040344, 0.2774410545825958], [0.27738603949546814, 0.27744773030281067, 0.2774292230606079], [0.27742716670036316, 0.2774420976638794, 0.27745237946510315], [0.27741482853889465, 0.2774220407009125, 0.277475506067276], [0.27736958861351013, 0.2774497866630554, 0.277440547943... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4133343628910572557869847 | 413334362891057255786984731643366935157085428377817331470825230553624832487386823012519461480352623368057870038172451867262101816343177059178022587644495 | 2025-04-16T15:23:08 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.822266 | [
[
-0.4074283242225647,
-0.4914185404777527,
0.48272308707237244
],
[
0.03035547211766243,
0.07449154555797577,
0.07361377030611038
],
[
0.6214911937713623,
-0.11774726957082748,
-0.46038174629211426
],
[
-0.3711197078227997,
0.4651341736316681,
-0.15651950... | [] | null | null | null | null | null | null | 2.545477 | 1.108434 | null | CO_1264136251637030362548978 | 12641362516370303625489787835925058850536468076305620425970291765870142515616805589209258885231298730671511555704841714684103254545969764401721307541199848 | 1371692200673845023712400217720726986153018753578400846940651194618569506319098121447001267523963790836997642188525580027270344850544242636903511903988842 | [
[
12.189000129699707,
0,
0
],
[
0,
12.352999687194824,
0
],
[
0,
0,
12.333000183105469
]
] | [
[
2.439460039138794,
4.335249900817871,
9.892609596252441
],
[
2.3836100101470947,
0.08340000361204147,
4.926720142364502
],
[
3.220089912414551,
12.424699783325195,
9.275190353393555
],
[
4.237659931182861,
4.384510040283203,
3.87076997756958
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.034_set.000_87"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3984/MD_2734057270822282566893984.json | null | {"dipole": [[-0.4074283242225647, -0.4914185404777527, 0.48272308707237244], [0.03035547211766243, 0.07449154555797577, 0.07361377030611038], [0.6214911937713623, -0.11774726957082748, -0.46038174629211426], [-0.3711197078227997, 0.4651341736316681, -0.15651950240135193], [-0.49907734990119934, 1.9394536018371582, 0.31... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4140817800103779837959681 | 4140817800103779837959681851895977807673038947751398379754181032695564038071202903811476766083722996724573923279355474198023824014043155862845205176003194 | 2025-04-16T21:13:40 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.711914 | [
[
-1.0596529245376587,
0.546112596988678,
-0.8294373750686646
],
[
-1.13124680519104,
-0.17652679979801178,
0.42771586775779724
],
[
0.4451361298561096,
-0.4340423345565796,
0.20293974876403809
],
[
0.09266512840986252,
-1.1099889278411865,
-0.808572888374... | [] | null | null | null | null | null | null | 4.425353 | 1.322006 | null | CO_1271863460449003290045415 | 12718634604490032900454159785415467357913055263744499777103982011789921157903415492965778528452867924164787148245371551812754605007542179018898167499086533 | 5394594347856829482124525659383556029725043822074594216056007053456937867839533031613382022846866977811449312487117354568694860422819961957653706619523206 | [
[
12.217000007629395,
0,
0
],
[
0,
12.192000389099121,
0
],
[
0,
0,
12.390000343322754
]
] | [
[
10.020000457763672,
-0.2951219975948334,
0.6116629838943481
],
[
2.848289966583252,
1.8024400472640991,
4.880499839782715
],
[
6.740049839019775,
11.157299995422363,
10.683300018310547
],
[
10.589699745178223,
9.966580390930176,
11.588500022888184
],
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_90"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5277/MD_9375249476092561717405277.json | null | {"dipole": [[-1.0596529245376587, 0.546112596988678, -0.8294373750686646], [-1.13124680519104, -0.17652679979801178, 0.42771586775779724], [0.4451361298561096, -0.4340423345565796, 0.20293974876403809], [0.09266512840986252, -1.1099889278411865, -0.8085728883743286], [0.0147000253200531, 0.5947948694229126, -0.39307692... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4143423972457846976360103 | 4143423972457846976360103351109775949656754579422140425038350220695849903684834489511935940940152774930136222667783950904041342657144382386320008963461503 | 2025-04-16T16:09:52 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.821289 | [
[
-0.024031586945056915,
-0.21461203694343567,
-1.1142610311508179
],
[
-0.5085919499397278,
-0.03188322111964226,
-0.1428648829460144
],
[
-0.6034368872642517,
0.10817299783229828,
-0.3214963972568512
],
[
-0.9145604372024536,
1.2152345180511475,
-0.86262... | [] | null | null | null | null | null | null | 4.814235 | 1.469124 | null | CO_4719619668402565378447093 | 4719619668402565378447093585075779655686490755899331510570186268870965039397651553551062374567665732472804709746097510057807978095264377370305721479571342 | 11134406437233054329004721622240129647060605172474217850579004151128441129512755967497768433819185733848402077410889365249480868152047943039896354136999825 | [
[
12.317000389099121,
0,
0
],
[
0,
11.75,
0
],
[
0,
0,
11.812999725341797
]
] | [
[
0.785194993019104,
1.7933199405670166,
1.777400016784668
],
[
3.968679904937744,
4.569200038909912,
1.9355800151824951
],
[
1.9810600280761719,
4.875510215759277,
4.737929821014404
],
[
3.4278299808502197,
1.024749994277954,
4.0071702003479
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.009_set.000_116"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8973/MD_5248385756498530782018973.json | null | {"dipole": [[-0.024031586945056915, -0.21461203694343567, -1.1142610311508179], [-0.5085919499397278, -0.03188322111964226, -0.1428648829460144], [-0.6034368872642517, 0.10817299783229828, -0.3214963972568512], [-0.9145604372024536, 1.2152345180511475, -0.862622082233429], [0.5368704795837402, -0.13134481012821198, -2.... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4123726305739814495643752 | 4123726305739814495643752107443967892857018744573963007587597492751581289679837466576058778346721915381288882714969246646927269804037719223317912414870296 | 2025-04-16T21:09:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.790039 | [
[
-0.3035140931606293,
-0.13077041506767273,
-0.195306658744812
],
[
1.9195830821990967,
0.7380155920982361,
0.026646913960576057
],
[
0.7956489324569702,
0.040966928005218506,
0.365575909614563
],
[
0.9949907064437866,
0.21893560886383057,
0.6337321996688... | [] | null | null | null | null | null | null | 4.672457 | 1.640851 | null | CO_7864205523495639985943838 | 7864205523495639985943838921106110155529395643109136900859035374145528693080858238454435323926438754213668638046244996977396991061343196713237140761802762 | 1832636964316564289695593387226539591857098129074050248253665094215277065875978540432317415721134314277474598909656151404463706443331802256142810586631119 | [
[
11.751999855041504,
0,
0
],
[
0,
11.973999977111816,
0
],
[
0,
0,
11.821000099182129
]
] | [
[
0.2059050053358078,
5.40693998336792,
10.691900253295898
],
[
7.6844801902771,
5.272890090942383,
9.062970161437988
],
[
3.35332989692688,
2.7354800701141357,
3.738300085067749
],
[
0.3922579884529114,
1.1590100526809692,
7.293369770050049
],
[
1... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.028_set.000_49"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2413/MD_1266030589738378702522413.json | null | {"dipole": [[-0.3035140931606293, -0.13077041506767273, -0.195306658744812], [1.9195830821990967, 0.7380155920982361, 0.026646913960576057], [0.7956489324569702, 0.040966928005218506, 0.365575909614563], [0.9949907064437866, 0.21893560886383057, 0.6337321996688843], [-0.9259154200553894, 0.01292904932051897, -0.5702526... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4125725039356596251853798 | 4125725039356596251853798539466028485634819279546474137983112119524058762691045928782296174976636933255718103634658886125960690304947167522931354412997622 | 2025-04-16T16:21:06 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.232422 | [
[
-3.592264175415039,
2.2848458290100098,
0.46059101819992065
],
[
0.9693506360054016,
0.5018237829208374,
-0.5055992007255554
],
[
-0.11768864840269089,
0.40993309020996094,
-0.02328699640929699
],
[
-1.3389647006988525,
-0.3263259530067444,
4.11838006973... | [] | null | null | null | null | null | null | 6.055953 | 1.746531 | null | CO_1151405093440937271359878 | 11514050934409372713598785938423569159952264003649490980486574226429854186345359118146003919349034089879907165486202517998699743045509509483850514643802102 | 12153309030075792539111566779881751873047554562384922867164868663840923973137809663071613792657730726262142760508922174408289929222626929044020065047383804 | [
[
11.852999687194824,
0,
0
],
[
0,
12.208999633789062,
0
],
[
0,
0,
12.154000282287598
]
] | [
[
1.1275399923324585,
1.3017799854278564,
5.197509765625
],
[
6.195899963378906,
8.281869888305664,
1.09893000125885
],
[
10.862299919128418,
3.6098899841308594,
5.415299892425537
],
[
2.991919994354248,
0.2181050032377243,
5.332900047302246
],
[
6... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.022_set.000_97"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3735/MD_5390323484075446649533735.json | null | {"dipole": [[-3.592264175415039, 2.2848458290100098, 0.46059101819992065], [0.9693506360054016, 0.5018237829208374, -0.5055992007255554], [-0.11768864840269089, 0.40993309020996094, -0.02328699640929699], [-1.3389647006988525, -0.3263259530067444, 4.118380069732666], [0.8347158432006836, -2.1401987075805664, 0.40223366... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4130187158775977614821586 | 4130187158775977614821586601799417681305932244883660024298121811756985818041409344459728857117767725981786851057577955781899896825849844856318342102179258 | 2025-04-16T16:09:45 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.21875 | [
[
0.4213174283504486,
-0.1022486612200737,
-0.15618938207626343
],
[
-2.2645387649536133,
0.5991570353507996,
1.225268006324768
],
[
0.495340496301651,
2.156240701675415,
0.1412234902381897
],
[
0.21922974288463593,
0.0629400908946991,
-0.11706284433603287... | [] | null | null | null | null | null | null | 3.897299 | 1.337009 | null | CO_1020077435227914290656320 | 10200774352279142906563208021491786790118503187786205616380478871801300996801159489518932398978136940612858086443971812897394556406345037436451358810022780 | 10982886134915802503672114189344711879281928767763950048009782381732361450632437688835142932302051651217576750792419234895433493494253060816594411016473629 | [
[
11.968000411987305,
0,
0
],
[
0,
12.32699966430664,
0
],
[
0,
0,
11.994999885559082
]
] | [
[
0.8152980208396912,
0.05368399992585182,
4.7659101486206055
],
[
5.294179916381836,
4.137430191040039,
9.817359924316406
],
[
2.2731900215148926,
3.933039903640747,
0.7746760249137878
],
[
3.393739938735962,
3.234250068664551,
4.108799934387207
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.013_set.000_67"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9416/MD_6130355238486333409239416.json | null | {"dipole": [[0.4213174283504486, -0.1022486612200737, -0.15618938207626343], [-2.2645387649536133, 0.5991570353507996, 1.225268006324768], [0.495340496301651, 2.156240701675415, 0.1412234902381897], [0.21922974288463593, 0.0629400908946991, -0.11706284433603287], [0.05141332000494003, 1.0273274183273315, 0.010949813760... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4164323660427359496246496 | 4164323660427359496246496753254305862048947846647320345064634720299806912729178464108244704698231764545941634334466747117240576146808553120180752343402451 | 2025-04-17T18:37:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,489.480469 | [
[
1.5435823202133179,
2.7511379718780518,
0.4621588885784149
],
[
-1.3233627080917358,
-0.325406014919281,
-1.2693407535552979
],
[
-2.325975179672241,
-2.813319683074951,
-0.5613767504692078
],
[
1.2611302137374878,
1.7820630073547363,
1.692419409751892
... | [] | null | null | null | null | null | null | 8.002981 | 1.956372 | null | CO_7664625268945354250635407 | 7664625268945354250635407021951591571010142135489650754606914810767265363900255802042500029655587568285847232971086507188741894452615165735462659288864131 | 10499468705623980084086218691800324706896382823017865232567528550649163123041389928748675991699612013765164292302037672365530411263392253071786018411030003 | [
[
11.722000122070312,
0,
0
],
[
0,
11.89799976348877,
0
],
[
0,
0,
11.864999771118164
]
] | [
[
11.499199867248535,
4.948200225830078,
6.879419803619385
],
[
11.373200416564941,
6.171390056610107,
11.122900009155273
],
[
10.197600364685059,
3.2246499061584473,
6.543540000915527
],
[
10.990799903869629,
2.830670118331909,
2.7848598957061768
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.035_set.000_149"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8828/MD_6835611765878064676528828.json | null | {"dipole": [[1.5435823202133179, 2.7511379718780518, 0.4621588885784149], [-1.3233627080917358, -0.325406014919281, -1.2693407535552979], [-2.325975179672241, -2.813319683074951, -0.5613767504692078], [1.2611302137374878, 1.7820630073547363, 1.692419409751892], [-0.38584646582603455, -0.4894999861717224, -1.08645200729... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4165646728025132697272008 | 416564672802513269727200839742981411758072125862237609846176812149277429579896419739404150383730331406404582791744361342429572099589435927233985124144513 | 2025-04-16T16:07:34 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.90332 | [
[
-0.5048093795776367,
0.4153144061565399,
0.23812323808670044
],
[
0.9295555949211121,
-0.16960591077804565,
0.2703036665916443
],
[
-0.382017582654953,
-0.8009588122367859,
0.3910452425479889
],
[
2.2653651237487793,
-0.5560046434402466,
-0.1660891473293... | [] | null | null | null | null | null | null | 6.788988 | 1.993079 | null | CO_1709080995227760594516763 | 1709080995227760594516763850688840071415785203202252004577868416462356225739755992224765453504074389505940208266482768534017992096117805617090421856756824 | 7035576698623741143779283017428298611105426671627404115713688436610563677476522544286802115858596969030986512971455113888970289896315557792624313858330214 | [
[
11.852999687194824,
0,
0
],
[
0,
12.163999557495117,
0
],
[
0,
0,
11.843000411987305
]
] | [
[
11.17549991607666,
1.270799994468689,
2.357990026473999
],
[
3.049609899520874,
5.392620086669922,
2.4182798862457275
],
[
3.937880039215088,
4.719779968261719,
6.76915979385376
],
[
2.4003000259399414,
3.068120002746582,
3.600790023803711
],
[
4... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.023_set.000_144"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2808/MD_1137686412773951195802808.json | null | {"dipole": [[-0.5048093795776367, 0.4153144061565399, 0.23812323808670044], [0.9295555949211121, -0.16960591077804565, 0.2703036665916443], [-0.382017582654953, -0.8009588122367859, 0.3910452425479889], [2.2653651237487793, -0.5560046434402466, -0.16608914732933044], [2.3245468139648438, 2.1349716186523438, -2.36563086... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4169721900985193769915937 | 4169721900985193769915937507371584818788133619528561415670107582554886903452391804421972695182404693150789472110073164687326941060808211936620190837244120 | 2025-04-16T20:45:40 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.629883 | [
[
0.6399763822555542,
-0.18052537739276886,
-0.16720141470432281
],
[
-1.5759772062301636,
-1.4530260562896729,
-3.4616854190826416
],
[
1.1600261926651,
-1.6068936586380005,
2.4743545055389404
],
[
-0.5726011395454407,
-0.45767590403556824,
-0.44076317548... | [] | null | null | null | null | null | null | 5.127795 | 1.721254 | null | CO_4746536509505949333322429 | 4746536509505949333322429475934808767083557854207723188711334379901851093114681744474732595554004770009557219375605821189874486959493622536554490342194651 | 7224718651100314756972402151508422242688740644967188642427631773108573252011959091319282789597880580251363753555160313039786508295915375972401047589852345 | [
[
11.859000205993652,
0,
0
],
[
0,
11.90999984741211,
0
],
[
0,
0,
11.833000183105469
]
] | [
[
3.5440499782562256,
9.014289855957031,
11.979900360107422
],
[
7.211750030517578,
2.2967000007629395,
-0.06095600128173828
],
[
0.6608690023422241,
5.017429828643799,
9.034449577331543
],
[
9.57096004486084,
7.776179790496826,
6.46750020980835
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.024_set.000_161"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5801/MD_2089888071643079079425801.json | null | {"dipole": [[0.6399763822555542, -0.18052537739276886, -0.16720141470432281], [-1.5759772062301636, -1.4530260562896729, -3.4616854190826416], [1.1600261926651, -1.6068936586380005, 2.4743545055389404], [-0.5726011395454407, -0.45767590403556824, -0.4407631754875183], [-1.0259509086608887, -0.8502458333969116, -2.70956... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4169241824849112475593620 | 4169241824849112475593620361081698301844160769117263000163493302568573358604364211272716142342413748157219389937486958278691392589447661443911529444648506 | 2025-04-16T20:58:52 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.09082 | [
[
0.36043936014175415,
-0.2839300036430359,
-0.5513129234313965
],
[
-0.05086876079440117,
-2.657757520675659,
1.8600893020629883
],
[
-0.8834999799728394,
4.972039222717285,
2.208146810531616
],
[
0.014153922908008099,
-0.26333341002464294,
0.062446437776... | [] | null | null | null | null | null | null | 6.062786 | 1.702245 | null | CO_7399120674578374809569570 | 7399120674578374809569570355858866435504598842083652645118328837231592642111642517497693070589034881934619294249343372639016201702125060184335277409016852 | 2069856350812156746387077783745210675293352369425391143156087847041210703360577648398317237142364872106209858375725463410621256867029417040073380396713999 | [
[
12.295000076293945,
0,
0
],
[
0,
12.02299976348877,
0
],
[
0,
0,
12.312000274658203
]
] | [
[
7.215569972991943,
11.831500053405762,
6.493740081787109
],
[
4.335000038146973,
6.799429893493652,
1.6437300443649292
],
[
9.679269790649414,
6.741509914398193,
6.544919967651367
],
[
10.24489974975586,
0.5468659996986389,
2.074460029602051
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_75"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3166/MD_7882034699888296113533166.json | null | {"dipole": [[0.36043936014175415, -0.2839300036430359, -0.5513129234313965], [-0.05086876079440117, -2.657757520675659, 1.8600893020629883], [-0.8834999799728394, 4.972039222717285, 2.208146810531616], [0.014153922908008099, -0.26333341002464294, 0.062446437776088715], [0.04919702932238579, -0.7515149712562561, 1.34351... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4168434010921022311258737 | 4168434010921022311258737311285790858154095673357092490815036518345723714936633938833422444934743009968830633403502549560419342706842714891810695274521787 | 2025-04-16T15:18:37 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.807617 | [
[
-1.5021038055419922,
-0.3915131986141205,
-2.583742141723633
],
[
0.4616425931453705,
-0.30659323930740356,
0.2188044786453247
],
[
0.15779425203800201,
0.15205761790275574,
-0.16379263997077942
],
[
-2.7657506465911865,
3.3614983558654785,
-2.1393013000... | [] | null | null | null | null | null | null | 4.850326 | 1.545385 | null | CO_2355411321029654397682718 | 2355411321029654397682718758446517632506806711906137486670873739120447725138002541610905091402118107211617595381950813504492289717700958327928055680552447 | 7225998160180517184708716057751319747186210901255174625476996954721199865934435542461641200729769640822056608088356558655821649959384803843210917481973751 | [
[
12.298999786376953,
0,
0
],
[
0,
12.406999588012695,
0
],
[
0,
0,
11.83899974822998
]
] | [
[
10.524800300598145,
3.4715099334716797,
0.9673389792442322
],
[
5.166319847106934,
7.0717902183532715,
1.9654799699783325
],
[
4.183650016784668,
6.17287015914917,
5.168089866638184
],
[
4.1461501121521,
1.7050600051879883,
6.705080032348633
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.031_set.000_59"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4005/MD_8677241648606608558564005.json | null | {"dipole": [[-1.5021038055419922, -0.3915131986141205, -2.583742141723633], [0.4616425931453705, -0.30659323930740356, 0.2188044786453247], [0.15779425203800201, 0.15205761790275574, -0.16379263997077942], [-2.7657506465911865, 3.3614983558654785, -2.139301300048828], [0.9677976965904236, -0.1215355321764946, -1.910179... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4155623748071902629115987 | 415562374807190262911598781496983655978095023792885156973636981708096766077749164618386767779859941127121483277204935345844864615016951225408444123035456 | 2025-04-16T19:57:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.512695 | [
[
-0.12658827006816864,
2.1067378520965576,
1.5362387895584106
],
[
0.6105501055717468,
-0.3893987238407135,
0.1065511405467987
],
[
-1.905914545059204,
0.24679967761039734,
0.051922913640737534
],
[
-1.6238311529159546,
-0.5346933007240295,
-1.97302758693... | [] | null | null | null | null | null | null | 7.921464 | 1.778186 | null | CO_1287868669785963899919442 | 1287868669785963899919442471564616352763279076736465109337319821366050490017645756604805725410795109187142180943263986463766877898863671152594315021636983 | 2552544183026155153421339378719934909356995613648301757050374046807331875029588785379202787997046181157231243187660487036374940091780632776699246708178611 | [
[
11.781000137329102,
0,
0
],
[
0,
11.758999824523926,
0
],
[
0,
0,
11.871000289916992
]
] | [
[
2.2672500610351562,
10.887800216674805,
5.591829776763916
],
[
3.700439929962158,
6.171339988708496,
5.749820232391357
],
[
0.2744320034980774,
0.8331390023231506,
9.265970230102539
],
[
10.848899841308594,
5.2058000564575195,
12.008899688720703
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.037_set.000_137"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2347/MD_7080984817588590775142347.json | null | {"dipole": [[-0.12658827006816864, 2.1067378520965576, 1.5362387895584106], [0.6105501055717468, -0.3893987238407135, 0.1065511405467987], [-1.905914545059204, 0.24679967761039734, 0.051922913640737534], [-1.6238311529159546, -0.5346933007240295, -1.9730275869369507], [0.14994262158870697, 1.396239161491394, -1.6201467... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4158203087051894100865699 | 4158203087051894100865699623782325170398710983979428611467869956933106794617831098598219202614866071745718738455359438909230725341221826279967466496086598 | 2025-04-17T17:45:49 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.96875 | [
[
2.29221248626709,
-0.5715423226356506,
-0.9467089772224426
],
[
0.460358589887619,
1.49000883102417,
-0.6395393013954163
],
[
0.5118377208709717,
0.13410256803035736,
0.6261109113693237
],
[
-0.0783625990152359,
-0.3427126109600067,
-0.19082778692245483
... | [] | null | null | null | null | null | null | 3.448661 | 1.22981 | null | CO_7301111622935869205145614 | 7301111622935869205145614173119283631011453681099376984863721135623814766775194520351452628874142895711347997837673724414467607222068715785392064605084673 | 9845472814909091706110705546415499064512139931278388356561911977985195228049147252020628588598564459885433824812454522513885080958465137649457865728019249 | [
[
12.005999565124512,
0,
0
],
[
0,
12.048999786376953,
0
],
[
0,
0,
11.789999961853027
]
] | [
[
10.78320026397705,
3.1225500106811523,
6.297579765319824
],
[
1.6641600131988525,
0.8109189867973328,
3.2653799057006836
],
[
3.339139938354492,
1.077839970588684,
5.112569808959961
],
[
3.8410699367523193,
11.25979995727539,
2.8981800079345703
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.013_set.000_166"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7490/MD_6671620228228177571627490.json | null | {"dipole": [[2.29221248626709, -0.5715423226356506, -0.9467089772224426], [0.460358589887619, 1.49000883102417, -0.6395393013954163], [0.5118377208709717, 0.13410256803035736, 0.6261109113693237], [-0.0783625990152359, -0.3427126109600067, -0.19082778692245483], [-0.4415247440338135, 0.4398787319660187, -0.028128383681... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4154736579515104438457117 | 4154736579515104438457117945220669467225002797923023039488409158117998962856244210079391721102321287435120343597443782052514700560322643159587909091708247 | 2025-04-16T16:32:30 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,521.430664 | [
[
1.5298470258712769,
-0.15578623116016388,
1.0279861688613892
],
[
0.961976170539856,
0.022107373923063278,
-0.16844530403614044
],
[
1.4641594886779785,
-0.37399059534072876,
0.5234987139701843
],
[
-0.3326781094074249,
-0.040330324321985245,
-0.73469734... | [] | null | null | null | null | null | null | 2.618317 | 1.139428 | null | CO_4488369597624493199159549 | 4488369597624493199159549478631357626531810062831826302705396352813307249140348761650460999654901925647276237331820277605189861754687944043110418557216914 | 2065656650726752891061518683449957301111509775977335644188424709803604085446002551488799489248004518862743727897649638972097023658671417965372546103163850 | [
[
11.722999572753906,
0,
0
],
[
0,
12.196999549865723,
0
],
[
0,
0,
12.385000228881836
]
] | [
[
1.3692899942398071,
1.6315499544143677,
1.175029993057251
],
[
4.130690097808838,
4.455130100250244,
1.8314000368118286
],
[
1.3139100074768066,
4.849609851837158,
4.409739971160889
],
[
4.529880046844482,
1.5191099643707275,
4.878799915313721
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.005_set.000_18"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5897/MD_1751743043146478390625897.json | null | {"dipole": [[1.5298470258712769, -0.15578623116016388, 1.0279861688613892], [0.961976170539856, 0.022107373923063278, -0.16844530403614044], [1.4641594886779785, -0.37399059534072876, 0.5234987139701843], [-0.3326781094074249, -0.040330324321985245, -0.7346973419189453], [0.7035988569259644, 0.8107341527938843, -0.0853... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4162967447760594029821614 | 4162967447760594029821614841474594984374098006480441930900755467135274121728437900303626170138128030977560648913103833842033248053755517613315525229139386 | 2025-04-16T20:56:38 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.811523 | [
[
0.8758612275123596,
0.10007299482822418,
0.49622803926467896
],
[
0.09297315031290054,
-1.226671814918518,
0.5173198580741882
],
[
0.7674259543418884,
0.08105402439832687,
0.7639966011047363
],
[
0.018592676147818565,
0.5270612239837646,
-0.4849013090133... | [] | null | null | null | null | null | null | 3.897624 | 1.37498 | null | CO_2252246339088842890748145 | 2252246339088842890748145387393919949484618786396545171382844087064348519925313227840592743883796207687574801720872575086843393918843011404964662575283536 | 12691579536818108646363777620263708793974442912266328647379011321627056969083680910455269001994253180084604593992900802297620182037794776120928048853101759 | [
[
12.086999893188477,
0,
0
],
[
0,
11.812000274658203,
0
],
[
0,
0,
11.92300033569336
]
] | [
[
5.013949871063232,
6.848750114440918,
3.195120096206665
],
[
0.29322299361228943,
10.547200202941895,
1.0046800374984741
],
[
1.9113999605178833,
7.910319805145264,
1.2793300151824951
],
[
6.621349811553955,
3.298150062561035,
9.695520401000977
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.028_set.000_98"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1524/MD_9382840365703146630471524.json | null | {"dipole": [[0.8758612275123596, 0.10007299482822418, 0.49622803926467896], [0.09297315031290054, -1.226671814918518, 0.5173198580741882], [0.7674259543418884, 0.08105402439832687, 0.7639966011047363], [0.018592676147818565, 0.5270612239837646, -0.4849013090133667], [-0.5151997208595276, -0.9845458269119263, 0.34687575... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4149453579436238766231589 | 4149453579436238766231589286381978182902642185146926191469702798013678950785384153779479176715819062240433060187460761353340602756479598946157241934552783 | 2025-04-16T17:19:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.25293 | [
[
1.1296569108963013,
1.1407850980758667,
-0.37556979060173035
],
[
-0.33238038420677185,
0.1643824577331543,
0.7412176728248596
],
[
0.03963252529501915,
0.5809490084648132,
1.0712429285049438
],
[
1.7359507083892822,
0.49140775203704834,
0.24562159180641... | [] | null | null | null | null | null | null | 6.496492 | 1.883529 | null | CO_2572335821757911913686856 | 2572335821757911913686856710885616819578901412191892288872033707263266211799986221267126582358169445826915085256559648129763804241621427226221710615840914 | 5799280383994158820857647174350876710823493545690550521589476603470647344588632861050344668515223248727813838251084409768636345299538116735754140492646550 | [
[
11.736000061035156,
0,
0
],
[
0,
11.84000015258789,
0
],
[
0,
0,
12.161999702453613
]
] | [
[
7.9471001625061035,
3.8560400009155273,
6.099609851837158
],
[
4.734280109405518,
11.652199745178223,
4.06879997253418
],
[
3.4351398944854736,
6.445930004119873,
10.541600227355957
],
[
7.96776008605957,
6.299320220947266,
7.669370174407959
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.037_set.000_88"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6467/MD_7252196247275771302866467.json | null | {"dipole": [[1.1296569108963013, 1.1407850980758667, -0.37556979060173035], [-0.33238038420677185, 0.1643824577331543, 0.7412176728248596], [0.03963252529501915, 0.5809490084648132, 1.0712429285049438], [1.7359507083892822, 0.49140775203704834, 0.24562159180641174], [-0.35297542810440063, -0.30115434527397156, 1.365735... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4145217394170326763170701 | 4145217394170326763170701101293783595653356696714160424819051530460228707493691858608161801226578393470813188400173400527672994633612414271064253838682058 | 2025-04-16T15:42:59 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.84082 | [
[
0.5780056118965149,
-0.5607256889343262,
-0.2741413116455078
],
[
0.03272911533713341,
-0.6571482419967651,
-0.7874352931976318
],
[
-0.31586721539497375,
-0.6495969295501709,
0.033259790390729904
],
[
-0.7427973747253418,
-0.06423027068376541,
-1.342932... | [] | null | null | null | null | null | null | 3.439725 | 0.964574 | null | CO_1421533591378210654557573 | 1421533591378210654557573345244290008425193926587404241580709155517845894063202388133434908585248137083102768685974387330420186770711778530820937886064201 | 8369334014398103013196957989127978328239764686509530042268075119238063442044597511039957180681065043788332412588151153150493702376499022302627281753954212 | [
[
12.286999702453613,
0,
0
],
[
0,
12.39799976348877,
0
],
[
0,
0,
12.359000205993652
]
] | [
[
12.266200065612793,
0.8230389952659607,
1.654770016670227
],
[
2.961430072784424,
6.308990001678467,
2.5005500316619873
],
[
0.344992995262146,
5.290729999542236,
7.936860084533691
],
[
4.290460109710693,
3.0201399326324463,
5.2386298179626465
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.011_set.000_69"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5659/MD_4951874589486271696615659.json | null | {"dipole": [[0.5780056118965149, -0.5607256889343262, -0.2741413116455078], [0.03272911533713341, -0.6571482419967651, -0.7874352931976318], [-0.31586721539497375, -0.6495969295501709, 0.033259790390729904], [-0.7427973747253418, -0.06423027068376541, -1.342932939529419], [0.09729105979204178, 0.09138214588165283, 0.27... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4146132018611401927502992 | 4146132018611401927502992972495628719624381618787251243049023411707783613503970356755555899431461168613582886529296555076137839660852648270438355780086821 | 2025-04-16T18:05:23 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,488.942383 | [
[
0.1178470253944397,
0.15553271770477295,
0.43842554092407227
],
[
0.13183537125587463,
-1.7389336824417114,
1.2693649530410767
],
[
-0.9922710061073303,
2.249589681625366,
-0.3191448748111725
],
[
1.1393324136734009,
1.53542160987854,
-0.1755852699279785... | [] | null | null | null | null | null | null | 9.264583 | 1.756597 | null | CO_1305748967909003023570311 | 13057489679090030235703110042540719992466802844925414925202706225052168540403313325032072035710770001024501232136965389309383566645671481633068644073971130 | 9835971832449737629394580326556911715440631466708489227828290364771220129238499000848813956353873970476342777065988142375791474052419339976924442570186061 | [
[
11.730999946594238,
0,
0
],
[
0,
11.779999732971191,
0
],
[
0,
0,
11.944000244140625
]
] | [
[
8.505049705505371,
1.3927299976348877,
2.4282000064849854
],
[
11.071700096130371,
9.310609817504883,
2.5994999408721924
],
[
0.08149100095033646,
3.345170021057129,
8.49269962310791
],
[
6.436689853668213,
0.34283000230789185,
4.590360164642334
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_174"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2892/MD_5760373691417242729662892.json | null | {"dipole": [[0.1178470253944397, 0.15553271770477295, 0.43842554092407227], [0.13183537125587463, -1.7389336824417114, 1.2693649530410767], [-0.9922710061073303, 2.249589681625366, -0.3191448748111725], [1.1393324136734009, 1.53542160987854, -0.17558526992797852], [-0.6825518012046814, -0.64397132396698, 0.192300006747... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4144629073857367081644360 | 4144629073857367081644360471859222845736587075689363406528280246020857979715301440151584895593190947839357954879875610156787674818784243810227815540198617 | 2025-04-16T16:20:59 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.629883 | [
[
-0.06210962310433388,
0.3432402014732361,
0.4021945893764496
],
[
-0.31788966059684753,
-1.8591636419296265,
-1.4132649898529053
],
[
0.23134838044643402,
-0.4897092878818512,
-0.8663867115974426
],
[
-0.9571018815040588,
0.41625285148620605,
1.602917194... | [] | null | null | null | null | null | null | 6.397836 | 1.555512 | null | CO_3516827975994619351874445 | 3516827975994619351874445944493721165082383751341378784550217089118471753743614380427238263906332171337117193934059275728016191323748323551501587748236610 | 2406663050205895201899666059307181879928768143111936634904550680646981716536017700990779899287198582031784550777625298049333926932782046402152408137864697 | [
[
12.189000129699707,
0,
0
],
[
0,
12.352999687194824,
0
],
[
0,
0,
12.333000183105469
]
] | [
[
11.82390022277832,
5.830589771270752,
10.632499694824219
],
[
2.865959882736206,
10.35990047454834,
9.481499671936035
],
[
11.85770034790039,
4.808730125427246,
8.432220458984375
],
[
6.433469772338867,
1.151520013809204,
7.726059913635254
],
[
7... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.034_set.000_129"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6503/MD_5763989982996434814276503.json | null | {"dipole": [[-0.06210962310433388, 0.3432402014732361, 0.4021945893764496], [-0.31788966059684753, -1.8591636419296265, -1.4132649898529053], [0.23134838044643402, -0.4897092878818512, -0.8663867115974426], [-0.9571018815040588, 0.41625285148620605, 1.602917194366455], [1.6822727918624878, 0.5971927046775818, 0.2221139... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4148091052160212053269890 | 4148091052160212053269890331096103396440294462694505504686427281466179466795552814264052685307476031723525685769706046917039213503890913335664326446661727 | 2025-04-16T20:03:53 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.630859 | [
[
-0.6261134743690491,
0.49201247096061707,
1.5563653707504272
],
[
-0.025592761114239693,
-0.02358524315059185,
-0.3598778247833252
],
[
0.2833941876888275,
-0.8745412230491638,
-0.49300387501716614
],
[
-0.38834044337272644,
-0.9674012064933777,
-1.49006... | [] | null | null | null | null | null | null | 5.694781 | 1.626479 | null | CO_1082004041440867903777601 | 10820040414408679037776015094585411381345345492374588312445418990100809993715541937479174402409946070330690005126123728676659971318942000172971052877329741 | 5134428539375764908095816688271517234003903733121537266406826528958847424864236746449615505086398931161413180845448115888320597492173440893221389791130155 | [
[
11.847999572753906,
0,
0
],
[
0,
11.73799991607666,
0
],
[
0,
0,
12.128000259399414
]
] | [
[
10.819600105285645,
5.294179916381836,
2.748349905014038
],
[
9.661470413208008,
5.005809783935547,
5.574039936065674
],
[
10.359000205993652,
2.033780097961426,
1.1029800176620483
],
[
6.303020000457764,
2.172369956970215,
12.235899925231934
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.031_set.000_38"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8639/MD_6252855311925410787368639.json | null | {"dipole": [[-0.6261134743690491, 0.49201247096061707, 1.5563653707504272], [-0.025592761114239693, -0.02358524315059185, -0.3598778247833252], [0.2833941876888275, -0.8745412230491638, -0.49300387501716614], [-0.38834044337272644, -0.9674012064933777, -1.4900668859481812], [-2.1049065589904785, 0.3709885776042938, 0.2... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4148906466096850044046698 | 4148906466096850044046698524984775554448022569129481752052011685768161200568109699548807650731298892650557410676563777873284963524970216440788386468231249 | 2025-04-16T16:07:32 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,510.532227 | [
[
0.67976313829422,
1.3998386859893799,
-1.4532558917999268
],
[
-0.28720611333847046,
0.020471638068556786,
-1.1848713159561157
],
[
-0.06049085780978203,
0.3029268682003021,
-0.7167011499404907
],
[
0.23582723736763,
-0.30239155888557434,
-3.597367286682... | [] | null | null | null | null | null | null | 4.910467 | 1.523746 | null | CO_9587740779466356923080458 | 9587740779466356923080458908287375807136868325387968298762314165191717919703522195115431813614570050988995403821168164694235229857039617841864304591733779 | 3602946625391722719533211224178258133353991255362596936539712726586817594359250611474335227479082330152676585382863943113415651199393340935717592280371458 | [
[
12.383000373840332,
0,
0
],
[
0,
12.105999946594238,
0
],
[
0,
0,
12.029000282287598
]
] | [
[
0.4964649975299835,
1.2981300354003906,
2.1301701068878174
],
[
3.9592700004577637,
5.017270088195801,
1.7409299612045288
],
[
2.1456100940704346,
4.639210224151611,
4.822319984436035
],
[
4.281569957733154,
1.7521699666976929,
4.951340198516846
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.010_set.000_20"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8396/MD_1263170248888500226318396.json | null | {"dipole": [[0.67976313829422, 1.3998386859893799, -1.4532558917999268], [-0.28720611333847046, 0.020471638068556786, -1.1848713159561157], [-0.06049085780978203, 0.3029268682003021, -0.7167011499404907], [0.23582723736763, -0.30239155888557434, -3.597367286682129], [0.16756701469421387, -0.1127377301454544, 1.14278852... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4172669583357962555117041 | 4172669583357962555117041253837386896642831070383467519305271531299523466852595097308140828192864077937613496357620739584943392021953853267168953046252833 | 2025-04-16T17:45:08 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.208008 | [
[
0.4640686810016632,
0.03359300643205643,
0.04175574332475662
],
[
-1.009525179862976,
0.22628845274448395,
-0.7602541446685791
],
[
0.9029009938240051,
1.775243878364563,
-1.2972866296768188
],
[
-2.6119420528411865,
-0.4673067331314087,
-0.1880983114242... | [] | null | null | null | null | null | null | 4.149894 | 1.467025 | null | CO_1221710097373014097137301 | 12217100973730140971373011778548125423132903212924739282743428802747809517683135213164476694325819265909576196363516858268788440020091194168738791730541135 | 8756750210561382611930241101454734688681595434972213002475067957525305366200869996630588730526649961614678520487536879894990184522124615043230751045876765 | [
[
11.730999946594238,
0,
0
],
[
0,
11.779999732971191,
0
],
[
0,
0,
11.944000244140625
]
] | [
[
9.507749557495117,
3.194420099258423,
0.007286000065505505
],
[
0.17536599934101105,
3.3259201049804688,
9.444720268249512
],
[
1.7589800357818604,
7.926420211791992,
10.914199829101562
],
[
5.966780185699463,
7.367869853973389,
3.4322900772094727
],
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.029_set.000_52"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0952/MD_9921608360699125735540952.json | null | {"dipole": [[0.4640686810016632, 0.03359300643205643, 0.04175574332475662], [-1.009525179862976, 0.22628845274448395, -0.7602541446685791], [0.9029009938240051, 1.775243878364563, -1.2972866296768188], [-2.6119420528411865, -0.4673067331314087, -0.18809831142425537], [-0.39605993032455444, 0.3020079433917999, -0.155947... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4173055168109723839156744 | 4173055168109723839156744315069092932254046374232344201690750971129018874728498229623933168540035691494979298112233494620317735662615024188941182316296274 | 2025-04-16T18:56:50 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.553711 | [
[
0.2705535888671875,
-0.0914124846458435,
0.24955590069293976
],
[
-0.09718461334705353,
-0.27121487259864807,
-0.2691466808319092
],
[
0.8507425785064697,
-1.1926735639572144,
-1.129221796989441
],
[
0.3072108328342438,
-0.1389089971780777,
-0.3123407065... | [] | null | null | null | null | null | null | 8.450153 | 1.607605 | null | CO_1106552587431688685070942 | 11065525874316886850709422497224284354573717186386020503796434101208499126532744981440143202353092359976417927213076453467647409702405812705902989363229541 | 12446513167779548203403279904889140894503744385820886282021267952686336415763244033584480316719870173314648908277116232476326695131279633951912200100448467 | [
[
11.937000274658203,
0,
0
],
[
0,
12.163000106811523,
0
],
[
0,
0,
12.274999618530273
]
] | [
[
3.2241199016571045,
3.3909099102020264,
5.081999778747559
],
[
1.998729944229126,
4.920650005340576,
2.7374300956726074
],
[
8.31173038482666,
11.820300102233887,
0.7912189960479736
],
[
0.9594990015029907,
10.798100471496582,
5.10614013671875
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.036_set.000_159"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4317/MD_2210061181130610364584317.json | null | {"dipole": [[0.2705535888671875, -0.0914124846458435, 0.24955590069293976], [-0.09718461334705353, -0.27121487259864807, -0.2691466808319092], [0.8507425785064697, -1.1926735639572144, -1.129221796989441], [0.3072108328342438, -0.1389089971780777, -0.31234070658683777], [1.8685389757156372, 1.9888845682144165, -0.00734... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4174929551482501706179030 | 4174929551482501706179030745612101673739211931639514462446483279406995942397467181860906406880303390810937750606453390120230725982576822674637557982270909 | 2025-04-16T16:09:45 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.222656 | [
[
0.7600767016410828,
0.9217116832733154,
-2.0104804039001465
],
[
-0.026430940255522728,
0.530394434928894,
0.09516526758670807
],
[
-0.691898763179779,
-1.4644253253936768,
0.9933272004127502
],
[
-1.3697510957717896,
-0.8192244172096252,
-0.222130969166... | [] | null | null | null | null | null | null | 4.44087 | 1.672024 | null | CO_1158624910234239520460986 | 11586249102342395204609861284311056575130901879426942579231935873815077358162714984113490448147652246231334241873683588206879948192771191958239571678429202 | 982952543927258263967134868009903821805806161530651337205672841757258749627250266691046862250331737667968339270221604835909810200544713410888221174804064 | [
[
12.362000465393066,
0,
0
],
[
0,
11.88599967956543,
0
],
[
0,
0,
11.848999977111816
]
] | [
[
3.0970098972320557,
11.52929973602295,
2.2439699172973633
],
[
4.211569786071777,
7.960760116577148,
2.1582000255584717
],
[
6.1344099044799805,
6.270050048828125,
1.9178099632263184
],
[
2.5171000957489014,
0.7074450254440308,
7.13932991027832
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.012_set.000_198"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4730/MD_1204752194338753788744730.json | null | {"dipole": [[0.7600767016410828, 0.9217116832733154, -2.0104804039001465], [-0.026430940255522728, 0.530394434928894, 0.09516526758670807], [-0.691898763179779, -1.4644253253936768, 0.9933272004127502], [-1.3697510957717896, -0.8192244172096252, -0.22213096916675568], [0.8021559119224548, -3.5453908443450928, -1.862515... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4176685074202706791695683 | 4176685074202706791695683071004551445949053944719752814400010870379551488214197193503568499058280756289970712808902393330677644692483880730924948568675583 | 2025-04-16T20:36:09 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.598633 | [
[
8.749006271362305,
2.089042901992798,
-2.172271490097046
],
[
1.3624542951583862,
-0.6468566656112671,
-0.8050417304039001
],
[
0.5925709009170532,
0.4325474798679352,
-0.4967176020145416
],
[
0.48034530878067017,
-0.7226486802101135,
-0.2297373265028
... | [] | null | null | null | null | null | null | 9.253538 | 1.572917 | null | CO_1523922686271781573608476 | 1523922686271781573608476381547306247334562609092464604449179976733175945909517240996903614857066887557902143309917283424364375627993108580547445424500813 | 10880790978645562106254550268411679532972970856842714977991506098051709252321759068588034900329403599343062843667581655549172135429441658504774194188195306 | [
[
11.805000305175781,
0,
0
],
[
0,
12.006999969482422,
0
],
[
0,
0,
12.027000427246094
]
] | [
[
7.395249843597412,
8.108380317687988,
8.897439956665039
],
[
9.018819808959961,
3.3454599380493164,
7.010869979858398
],
[
0.044477999210357666,
3.025979995727539,
2.9244298934936523
],
[
4.352230072021484,
1.0519700050354004,
7.554739952087402
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.032_set.000_116"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9167/MD_1168417304272929494909167.json | null | {"dipole": [[8.749006271362305, 2.089042901992798, -2.172271490097046], [1.3624542951583862, -0.6468566656112671, -0.8050417304039001], [0.5925709009170532, 0.4325474798679352, -0.4967176020145416], [0.48034530878067017, -0.7226486802101135, -0.2297373265028], [-1.086808443069458, -0.44039294123649597, -1.1541789770126... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4176893439242118469740582 | 4176893439242118469740582744071051858577901763188513197577340422990718888285103613684483515160930067605413774459618725548607666126397836367994464077468956 | 2025-04-17T17:56:16 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,489.566406 | [
[
0.9528065919876099,
-0.31431376934051514,
1.3935749530792236
],
[
0.23000265657901764,
0.09065452963113785,
-0.1260339319705963
],
[
1.4484946727752686,
0.2047770470380783,
-4.378885746002197
],
[
-2.4351823329925537,
0.2768959701061249,
2.98976874351501... | [] | null | null | null | null | null | null | 4.786086 | 1.948164 | null | CO_3621272205810697206107084 | 3621272205810697206107084085098270718054514611112696605137942517327388548411357725624480422662014656953878509791229695707055166166861171306914880379593426 | 5567158293148238964446389842341376855537623649716581591159562549259528806590133473135309870103545628302614384733319705428906741486918688179772601879270855 | [
[
11.895999908447266,
0,
0
],
[
0,
11.777000427246094,
0
],
[
0,
0,
12.027000427246094
]
] | [
[
1.932170033454895,
10.494400024414062,
4.235589981079102
],
[
10.680399894714355,
3.2753100395202637,
0.3867129981517792
],
[
10.56190013885498,
9.59965991973877,
6.127429962158203
],
[
7.821040153503418,
2.09621000289917,
6.412350177764893
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.032_set.000_118"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9088/MD_1669490752709321423189088.json | null | {"dipole": [[0.9528065919876099, -0.31431376934051514, 1.3935749530792236], [0.23000265657901764, 0.09065452963113785, -0.1260339319705963], [1.4484946727752686, 0.2047770470380783, -4.378885746002197], [-2.4351823329925537, 0.2768959701061249, 2.9897687435150146], [-1.8780180215835571, -0.65975022315979, -0.8456918597... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4179082473009969897652952 | 4179082473009969897652952774857970901221191828250792131945497388790683100855672597543834425088854683370209841743025187521345577951686538315999655711185597 | 2025-04-16T18:14:58 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.362305 | [
[
-0.37325116991996765,
-0.10134260356426239,
-0.6146854758262634
],
[
-0.18368269503116608,
0.13930442929267883,
0.02640625834465027
],
[
-0.14254195988178253,
0.8369048833847046,
2.1355762481689453
],
[
0.484313040971756,
-1.5719960927963257,
0.543785214... | [] | null | null | null | null | null | null | 3.406569 | 1.014249 | null | CO_6699399149418935508037757 | 6699399149418935508037757843483436761581069890289778931119463287589784044514542353734293365480615788128562962814665723755709466772308062583399412388679464 | 3562015770037366061619308639743543050642028486217530002346930087666004843936649961269953015252978896260598443382196676686511643907724676572007179871680885 | [
[
12.36299991607666,
0,
0
],
[
0,
12.357000350952148,
0
],
[
0,
0,
12.036999702453613
]
] | [
[
3.8420300483703613,
1.6156100034713745,
5.595620155334473
],
[
1.2171000242233276,
7.595930099487305,
7.1652398109436035
],
[
5.833360195159912,
11.756799697875977,
10.59280014038086
],
[
11.077300071716309,
9.209210395812988,
9.67632007598877
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.021_set.000_151"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6137/MD_8304273076997461964956137.json | null | {"dipole": [[-0.37325116991996765, -0.10134260356426239, -0.6146854758262634], [-0.18368269503116608, 0.13930442929267883, 0.02640625834465027], [-0.14254195988178253, 0.8369048833847046, 2.1355762481689453], [0.484313040971756, -1.5719960927963257, 0.5437852144241333], [0.11869600415229797, 0.3793307840824127, -0.0743... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4179921030325441160241275 | 4179921030325441160241275636799653785613305652287484472764252647406288372771269153736855157044713426231860672616215591769577276343994394011940264921472846 | 2025-04-16T19:02:23 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.027344 | [
[
-2.815483331680298,
-4.160073280334473,
-0.40241774916648865
],
[
0.13899074494838715,
0.482532799243927,
0.2570491135120392
],
[
1.1181156635284424,
0.20951302349567413,
-0.30539974570274353
],
[
-1.2403535842895508,
0.1968066394329071,
-1.1892092227935... | [] | null | null | null | null | null | null | 8.224553 | 1.702388 | null | CO_4576328230049638566785430 | 4576328230049638566785430072930543322285151613081292539817669997633166077113234437382018158480339033825907830979176020713146176016826713114855229048673705 | 11722228912700353862551652208224256616585474977336516719870730698812050534770754884598960312628673829255181082691252700008437701700763478121945597133944219 | [
[
12.03600025177002,
0,
0
],
[
0,
12.220000267028809,
0
],
[
0,
0,
12.109000205993652
]
] | [
[
10.239399909973145,
2.0430500507354736,
4.9629998207092285
],
[
8.968179702758789,
9.25072956085205,
2.3454999923706055
],
[
9.182880401611328,
2.5249099731445312,
9.9854097366333
],
[
10.688400268554688,
10.645999908447266,
10.74370002746582
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.024_set.000_102"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8540/MD_6093847981358090985108540.json | null | {"dipole": [[-2.815483331680298, -4.160073280334473, -0.40241774916648865], [0.13899074494838715, 0.482532799243927, 0.2570491135120392], [1.1181156635284424, 0.20951302349567413, -0.30539974570274353], [-1.2403535842895508, 0.1968066394329071, -1.189209222793579], [0.24653279781341553, -0.0573798231780529, 0.471381425... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4178604169775721565245576 | 4178604169775721565245576488362588155339974043708712577819920668492960478202578489260910866591601948233342540673491862354288753396302324604198711869528181 | 2025-04-16T16:57:14 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,514.18457 | [
[
-0.17341215908527374,
-0.15993186831474304,
-0.41793590784072876
],
[
-0.7224794626235962,
0.20934846997261047,
0.03606897592544556
],
[
-0.20659585297107697,
-0.097991943359375,
-0.4628921449184418
],
[
-0.08997884392738342,
-1.015114188194275,
3.399801... | [] | null | null | null | null | null | null | 3.549253 | 1.280522 | null | CO_9589449781164869807591408 | 9589449781164869807591408482057106229963431036038138550747742131298911101534007824007067962024739874665042670227445560176935951901650109250701609870045351 | 527286421876206502936845504504790549694148725835060595203743474061222764713439547816242704585260318180287300744083900938893769946829236808584660944060072 | [
[
12.380000114440918,
0,
0
],
[
0,
11.956000328063965,
0
],
[
0,
0,
12.154000282287598
]
] | [
[
0.7406089901924133,
1.7909899950027466,
1.844789981842041
],
[
4.021190166473389,
4.462319850921631,
1.6800299882888794
],
[
1.628159999847412,
4.497960090637207,
4.522449970245361
],
[
4.571229934692383,
1.5430999994277954,
3.8294899463653564
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.009_set.000_75"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8629/MD_1140824098772882712488629.json | null | {"dipole": [[-0.17341215908527374, -0.15993186831474304, -0.41793590784072876], [-0.7224794626235962, 0.20934846997261047, 0.03606897592544556], [-0.20659585297107697, -0.097991943359375, -0.4628921449184418], [-0.08997884392738342, -1.015114188194275, 3.399801015853882], [1.0684584379196167, 0.3781526982784271, -0.835... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4177580352194443990559051 | 4177580352194443990559051979014290710207979436047356895423130773024039838392188234442156933390943443017922770534081818733469397700296880621204963262726581 | 2025-04-16T16:42:47 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.973633 | [
[
1.5894616842269897,
1.009150743484497,
-0.9260439872741699
],
[
0.35596975684165955,
0.09435383230447769,
0.8073490262031555
],
[
-0.08051563799381256,
0.08053209632635117,
0.14861644804477692
],
[
0.555150032043457,
0.5916885137557983,
-0.85809952020645... | [] | null | null | null | null | null | null | 12.000083 | 1.880625 | null | CO_2516655492696181318866831 | 2516655492696181318866831036947830185337056400253329328501424476993270769002939194853154480267688188873123630012275438676929189424797865163087751269706339 | 3137234187916981128050040098874327039543274665778869663967563677211187884979844047268019872576637765379072220049989954037395653065445986039350223408511645 | [
[
11.855999946594238,
0,
0
],
[
0,
11.744999885559082,
0
],
[
0,
0,
12.251999855041504
]
] | [
[
1.4529099464416504,
8.729350090026855,
5.962900161743164
],
[
11.446700096130371,
6.4222002029418945,
3.9748098850250244
],
[
9.813139915466309,
10.090499877929688,
0.7206329703330994
],
[
7.181429862976074,
3.2343499660491943,
6.303040027618408
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.032_set.000_186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3329/MD_9734599380467625017243329.json | null | {"dipole": [[1.5894616842269897, 1.009150743484497, -0.9260439872741699], [0.35596975684165955, 0.09435383230447769, 0.8073490262031555], [-0.08051563799381256, 0.08053209632635117, 0.14861644804477692], [0.555150032043457, 0.5916885137557983, -0.8580995202064514], [1.0129257440567017, 1.4391626119613647, -0.4572079479... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4188563181229133213261729 | 418856318122913321326172974264117830936845487698698286169010995300120850381625575284925597091879558334638170645215530067495080216162126654925780251874900 | 2025-04-17T18:37:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.862305 | [
[
1.4460084438323975,
-0.23712976276874542,
0.13337494432926178
],
[
0.23792114853858948,
-0.6645329594612122,
1.0050386190414429
],
[
-0.489216148853302,
1.2672674655914307,
-0.0570748895406723
],
[
0.6586564779281616,
-0.8161951303482056,
2.4743802547454... | [] | null | null | null | null | null | null | 7.983296 | 1.732503 | null | CO_1142626633613025339490965 | 11426266336130253394909654050624738003387147556434223799938947278289088229942521149588067823939001430116482975477338573407375299173944808725830355816906506 | 3186685819526272891055969926813850585909473888632452693265781511721100233404084475692912592783095905563330950035865032019568587381926417866870556745028700 | [
[
11.859000205993652,
0,
0
],
[
0,
11.90999984741211,
0
],
[
0,
0,
11.833000183105469
]
] | [
[
11.369999885559082,
11.001099586486816,
10.135499954223633
],
[
0.2927680015563965,
2.5284199714660645,
10.165499687194824
],
[
4.488080024719238,
9.746649742126465,
3.5326199531555176
],
[
9.731069564819336,
5.256999969482422,
6.432559967041016
],
[... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.024_set.000_50"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8054/MD_4021763640339638458618054.json | null | {"dipole": [[1.4460084438323975, -0.23712976276874542, 0.13337494432926178], [0.23792114853858948, -0.6645329594612122, 1.0050386190414429], [-0.489216148853302, 1.2672674655914307, -0.0570748895406723], [0.6586564779281616, -0.8161951303482056, 2.4743802547454834], [0.19543366134166718, -1.046159267425537, 1.261607885... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4188279470012225204134786 | 4188279470012225204134786443115314799785221011452048198581796794974629147681768853383368630289586200160674814212527326466363649384353886836179042008372896 | 2025-04-17T18:16:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.880859 | [
[
0.5780611038208008,
-0.19878998398780823,
-1.2923393249511719
],
[
-0.32428911328315735,
-1.1269453763961792,
0.5457963347434998
],
[
-0.9746465682983398,
-0.3008262813091278,
0.9100291132926941
],
[
1.6811708211898804,
0.6153323650360107,
0.480182319879... | [] | null | null | null | null | null | null | 4.681723 | 1.39322 | null | CO_1212860632614106551963785 | 12128606326141065519637852796396804742283308268871329254954838339739357524113452199195493095637786931810917977586254986404022673343676739228708291261596149 | 9490830039717521576847561776822042594244318833566424821504167961105040028973411717744910623102932880896728634220639538399524459979974322436076316177293745 | [
[
11.770000457763672,
0,
0
],
[
0,
12.253000259399414,
0
],
[
0,
0,
12.079999923706055
]
] | [
[
8.490690231323242,
2.277470111846924,
11.835599899291992
],
[
4.278590202331543,
9.142680168151855,
2.8934600353240967
],
[
2.852099895477295,
2.869270086288452,
6.256070137023926
],
[
5.05964994430542,
3.046070098876953,
5.021279811859131
],
[
5... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.012_set.000_108"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1036/MD_1113172986095249996741036.json | null | {"dipole": [[0.5780611038208008, -0.19878998398780823, -1.2923393249511719], [-0.32428911328315735, -1.1269453763961792, 0.5457963347434998], [-0.9746465682983398, -0.3008262813091278, 0.9100291132926941], [1.6811708211898804, 0.6153323650360107, 0.48018231987953186], [0.31407156586647034, 0.7040009498596191, -0.729443... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4216171610664196681184932 | 4216171610664196681184932538341724569661324365719941187880231837919040401687523251904558841017972267676689114813360909059573726718437363114543513866816797 | 2025-04-16T18:11:35 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,490.203125 | [
[
2.1686174869537354,
-1.303393006324768,
-2.1625280380249023
],
[
0.5097355842590332,
-3.0819406509399414,
-0.8081476092338562
],
[
0.35405582189559937,
-0.12884055078029633,
0.8792777061462402
],
[
-0.7021142840385437,
-0.061829373240470886,
0.7030692100... | [] | null | null | null | null | null | null | 8.360269 | 1.91565 | null | CO_9078543714598123076047320 | 9078543714598123076047320648797793475245619222183604392330649140057534109997998245417830565409594861422393006565028580801507104443834624932188294560820595 | 2483751338545518565088299742846819677252188708650843026864674018764064907270145471464666891267978312522353044275593979542831502336326080406635260993884784 | [
[
11.824000358581543,
0,
0
],
[
0,
12.317999839782715,
0
],
[
0,
0,
12.11299991607666
]
] | [
[
9.117509841918945,
8.424050331115723,
11.763199806213379
],
[
1.1156699657440186,
11.48330020904541,
6.148789882659912
],
[
4.714900016784668,
4.815889835357666,
11.875399589538574
],
[
9.59613037109375,
11.139699935913086,
6.1015400886535645
],
[
... | [
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,
... | 64 | 2 | 0 | [
0,
0,
0
] | [
"data.034_set.000_181"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7503/MD_7900250364088301199567503.json | null | {"dipole": [[2.1686174869537354, -1.303393006324768, -2.1625280380249023], [0.5097355842590332, -3.0819406509399414, -0.8081476092338562], [0.35405582189559937, -0.12884055078029633, 0.8792777061462402], [-0.7021142840385437, -0.061829373240470886, 0.7030692100524902], [1.0285934209823608, -0.7770707011222839, -2.10113... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.