property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1002000810982088893677765 | 10020008109820888936777658350434105339913271331197379679352478845446671094610602726162112292712091316214162747745855134630568975721272571518186099107282206 | 2025-04-16T16:07:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,508.53418 | [
[
0.3232210874557495,
0.4360174536705017,
-0.30814415216445923
],
[
-1.693738341331482,
-1.2496204376220703,
0.12413440644741058
],
[
-0.2882288992404938,
0.9959147572517395,
-0.9552167654037476
],
[
-0.30410701036453247,
-0.19129522144794464,
-0.108388967... | [] | null | null | null | null | null | null | 3.141349 | 1.187171 | null | CO_7333954638908072214887209 | 7333954638908072214887209641519441721529003494806970854288661734253858902710101139049414080465274752677238041809457364879594771433755619545024909839103904 | 7406900904908803191583528438739833710801554747693440672665706974238017688093015181051365208626222017920397759809638151742582151400117373836971599612189608 | [
[
12.281000137329102,
0,
0
],
[
0,
12.04699993133545,
0
],
[
0,
0,
12.069999694824219
]
] | [
[
1.910330057144165,
1.287559986114502,
1.2231099605560303
],
[
4.925899982452393,
5.073760032653809,
1.126539945602417
],
[
1.056939959526062,
3.696039915084839,
4.962500095367432
],
[
4.769489765167236,
0.99161297082901,
4.870049953460693
],
[
7.... | [
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_126"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6006/MD_2098417955611410094286006.json | null | {"dipole": [[0.3232210874557495, 0.4360174536705017, -0.30814415216445923], [-1.693738341331482, -1.2496204376220703, 0.12413440644741058], [-0.2882288992404938, 0.9959147572517395, -0.9552167654037476], [-0.30410701036453247, -0.19129522144794464, -0.10838896781206131], [-0.2047647088766098, -0.24879485368728638, 0.20... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002569675954501506423217 | 1002569675954501506423217454734115323122656294846132310754622610742635057781399703206277072044608043771678056475931660353248405474350229182768385772600362 | 2025-04-16T17:59:53 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,512.714844 | [
[
2.649878740310669,
0.43415752053260803,
1.4595484733581543
],
[
-0.04243297129869461,
-0.3371374309062958,
1.3653087615966797
],
[
-2.199552059173584,
0.34076425433158875,
-0.631003737449646
],
[
1.5677353143692017,
0.24311117827892303,
-0.91452032327651... | [] | null | null | null | null | null | null | 3.529251 | 1.36039 | null | CO_4881278021276759899223031 | 488127802127675989922303194913062472939563600986929038360475608066077627195237962918071509238008708050837577561035345977188846103202238169392853811365526 | 3219375682511115577027053622703077786290732875377095131898066453212689247883857250589718402871565180085618263945472558673235968832941304251123580184311151 | [
[
11.821000099182129,
0,
0
],
[
0,
12.333000183105469,
0
],
[
0,
0,
11.984000205993652
]
] | [
[
1.6435400247573853,
1.2156599760055542,
1.3896700143814087
],
[
4.874390125274658,
4.4886698722839355,
1.412369966506958
],
[
2.069269895553589,
4.117680072784424,
4.829549789428711
],
[
4.462930202484131,
1.3315999507904053,
4.869850158691406
],
[
... | [
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_63"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1872/MD_6174735605127283423171872.json | null | {"dipole": [[2.649878740310669, 0.43415752053260803, 1.4595484733581543], [-0.04243297129869461, -0.3371374309062958, 1.3653087615966797], [-2.199552059173584, 0.34076425433158875, -0.631003737449646], [1.5677353143692017, 0.24311117827892303, -0.9145203232765198], [-0.8289462924003601, 0.37389957904815674, -1.17951309... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002576653043094755379990 | 10025766530430947553799900703791834067850876334086011173655398628835779484804100143174022215200408446766733982481115859427632997592981541278951765145674266 | 2025-04-16T19:57:47 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,510.828125 | [
[
-0.37762048840522766,
-0.07839242368936539,
-3.3232531547546387
],
[
-0.0076279486529529095,
-0.22109995782375336,
-0.13142554461956024
],
[
-0.22296452522277832,
0.24281343817710876,
0.3737386465072632
],
[
-0.5877074003219604,
-0.3110608160495758,
-0.4... | [] | null | null | null | null | null | null | 3.345557 | 1.281837 | null | CO_1095568866166472243749362 | 10955688661664722437493629145788464175553908900439847691248568757095043533159495826898240620608319568855389518992364712961612235124285279211435863558082621 | 1597913719426062090382460148306431791761987156760645656529133053289149488626076647703561897027764617879184220443185157663466936712741508955084312215162892 | [
[
12.288000106811523,
0,
0
],
[
0,
11.843000411987305,
0
],
[
0,
0,
12.128000259399414
]
] | [
[
0.5769420266151428,
1.9062399864196777,
2.0538899898529053
],
[
4.080659866333008,
4.711860179901123,
2.0842299461364746
],
[
2.0543100833892822,
4.636350154876709,
4.5234198570251465
],
[
5.10099983215332,
1.4512499570846558,
3.3822999000549316
],
[... | [
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_104"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1516/MD_1252772578805663917681516.json | null | {"dipole": [[-0.37762048840522766, -0.07839242368936539, -3.3232531547546387], [-0.0076279486529529095, -0.22109995782375336, -0.13142554461956024], [-0.22296452522277832, 0.24281343817710876, 0.3737386465072632], [-0.5877074003219604, -0.3110608160495758, -0.4822525680065155], [0.8080236911773682, -2.145559310913086, ... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002858409796131441572908 | 10028584097961314415729089171545849761244811857992227120428493519271876852533075870696311897670836512374491552822795529128020384407385224607661207183969741 | 2025-04-16T21:27:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.816406 | [
[
0.6341806054115295,
-0.3153854012489319,
0.17020034790039062
],
[
-0.2924053966999054,
-0.06263464689254761,
-0.048374276608228683
],
[
0.9577919840812683,
0.48860421776771545,
0.8298528790473938
],
[
1.8679959774017334,
0.45884111523628235,
-0.085171394... | [] | null | null | null | null | null | null | 4.517385 | 1.326843 | null | CO_7195722966165419638486076 | 7195722966165419638486076560189791882971884285530423156274960603882164411532690806919655154721663865980281347328646904091238971740231961299624612168564147 | 6609343724897964988308134449339888027509671855283101279980366123534886531962688250007800248753453696042581078359075566776858643204548868191555788423293106 | [
[
11.918000221252441,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.159000396728516
]
] | [
[
0.6686879992485046,
9.119170188903809,
1.8768999576568604
],
[
1.6512099504470825,
4.425209999084473,
5.540649890899658
],
[
2.279599905014038,
10.557999610900879,
3.273699998855591
],
[
0.530921995639801,
10.212800025939941,
8.820719718933105
],
[
... | [
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_77"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1228/MD_9148165472354844210901228.json | null | {"dipole": [[0.6341806054115295, -0.3153854012489319, 0.17020034790039062], [-0.2924053966999054, -0.06263464689254761, -0.048374276608228683], [0.9577919840812683, 0.48860421776771545, 0.8298528790473938], [1.8679959774017334, 0.45884111523628235, -0.08517139405012131], [0.016277140006422997, -0.3379632830619812, -0.2... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001012806430384617089620 | 10010128064303846170896206046260708305419380546246472060380731948021857831242669460557911678485462321097124274015622720001972155456016199888885685100297931 | 2025-04-17T17:45:49 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.500977 | [
[
-0.38004761934280396,
1.2954837083816528,
0.21919940412044525
],
[
-1.3845036029815674,
-0.6701878905296326,
-2.3842175006866455
],
[
0.09088283777236938,
-0.5654447078704834,
-0.6091036200523376
],
[
-0.47167813777923584,
-0.5313760638237,
0.04335548356... | [] | null | null | null | null | null | null | 2.874942 | 1.236149 | null | CO_1151950625356546551744422 | 11519506253565465517444228227807034118935375715908583237919505368094919134794369143382269472890491072069086733364932785546297970170109279271212281897084453 | 702434121809726208594111809500253704893672797553625146238451595255773445470386468201906924921216567235791970141672679292166987411794230845945162842350999 | [
[
11.779000282287598,
0,
0
],
[
0,
11.784000396728516,
0
],
[
0,
0,
12.164999961853027
]
] | [
[
1.1778299808502197,
1.413059949874878,
2.8180999755859375
],
[
3.8242499828338623,
3.2599599361419678,
3.3548800945281982
],
[
0.8985400199890137,
6.155759811401367,
8.665599822998047
],
[
5.961919784545898,
1.0302000045776367,
3.8808600902557373
],
... | [
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_98"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4674/MD_9111574243299128283224674.json | null | {"dipole": [[-0.38004761934280396, 1.2954837083816528, 0.21919940412044525], [-1.3845036029815674, -0.6701878905296326, -2.3842175006866455], [0.09088283777236938, -0.5654447078704834, -0.6091036200523376], [-0.47167813777923584, -0.5313760638237, 0.04335548356175423], [-0.4608476161956787, -0.4579823911190033, -0.2485... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001161137454410412162418 | 10011611374544104121624188131255402701033881981450658315968956307463872455291920819045039060667999462702280454395674223038619119434979843699538814812992950 | 2025-04-16T18:36:58 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.735352 | [
[
0.41849178075790405,
0.4261680543422699,
-0.9770340919494629
],
[
-1.4397879838943481,
1.5731803178787231,
-0.21378980576992035
],
[
0.14303766191005707,
0.293199360370636,
-0.4301990270614624
],
[
0.9703657031059265,
-2.0522067546844482,
-0.871222913265... | [] | null | null | null | null | null | null | 4.197041 | 1.39026 | null | CO_2740331323620100944470925 | 2740331323620100944470925477104829346520459496442435020765975115339900616609946173419182739983795894191981922717240837068245461857061710982551904886415282 | 152414785386747244800161590757762302704030055858904421034180027251305313173354394117782230757172295687090075259113871306848833239236876085538053623875376 | [
[
12.324999809265137,
0,
0
],
[
0,
11.960000038146973,
0
],
[
0,
0,
11.845999717712402
]
] | [
[
11.188300132751465,
6.130559921264648,
11.604399681091309
],
[
2.887969970703125,
7.573609828948975,
0.6445779800415039
],
[
1.0626100301742554,
6.410510063171387,
5.390679836273193
],
[
10.798600196838379,
3.031049966812134,
3.0278100967407227
],
[
... | [
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_23"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3253/MD_6009018708930158190973253.json | null | {"dipole": [[0.41849178075790405, 0.4261680543422699, -0.9770340919494629], [-1.4397879838943481, 1.5731803178787231, -0.21378980576992035], [0.14303766191005707, 0.293199360370636, -0.4301990270614624], [0.9703657031059265, -2.0522067546844482, -0.8712229132652283], [0.5061941742897034, -1.1284196376800537, -0.1616308... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001552884002208715713519 | 10015528840022087157135194264743455573897140424252814474795205023196536165874463744396337105251483151837488296254121801729584968617988922054101610921343548 | 2025-04-16T21:43:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,490.889648 | [
[
1.0163981914520264,
-0.778028130531311,
0.8536006212234497
],
[
-1.2945905923843384,
-0.16087289154529572,
0.24387581646442413
],
[
-0.6371193528175354,
-0.3365676999092102,
0.36734431982040405
],
[
3.883734703063965,
-0.9311188459396362,
-0.868805587291... | [] | null | null | null | null | null | null | 7.478458 | 1.716776 | null | CO_1133006101972497957218701 | 11330061019724979572187014697558261835303899002007469758298142444961555836770316647788396315636645137517138423648448626207334813996563903046641907562003690 | 6892406911361383867146852897843396203636642192695485315161127573467123153994708146162703440033915754152134209605266906331404176116457982158373829564380641 | [
[
11.722000122070312,
0,
0
],
[
0,
11.89799976348877,
0
],
[
0,
0,
11.864999771118164
]
] | [
[
8.685680389404297,
6.107250213623047,
7.9087300300598145
],
[
4.695580005645752,
4.57056999206543,
10.124199867248535
],
[
3.4052600860595703,
8.624990463256836,
3.824090003967285
],
[
7.407989978790283,
3.9903900623321533,
7.59089994430542
],
[
... | [
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_6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4412/MD_1025253960163214957634412.json | null | {"dipole": [[1.0163981914520264, -0.778028130531311, 0.8536006212234497], [-1.2945905923843384, -0.16087289154529572, 0.24387581646442413], [-0.6371193528175354, -0.3365676999092102, 0.36734431982040405], [3.883734703063965, -0.9311188459396362, -0.8688055872917175], [-1.7575172185897827, -0.8265664577484131, 0.5302283... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000195769691483156993110 | 10001957696914831569931108367164216811723446486173508200402921926073471208487328382255262231898280687293298897163635809886554273017312730941306318008540951 | 2025-04-17T18:37:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.861328 | [
[
-1.024061679840088,
-1.073913335800171,
1.896323323249817
],
[
0.7396698594093323,
-1.898746371269226,
0.38658952713012695
],
[
0.9358676671981812,
0.10103663802146912,
-0.14093296229839325
],
[
-0.026827918365597725,
-0.14003925025463104,
1.273506999015... | [] | null | null | null | null | null | null | 11.139219 | 1.884719 | null | CO_6629360368009855548722543 | 6629360368009855548722543898781001333968484935407772146946964890575000327158364903099984598624975947875766714782820298709699937136874588113398872019693811 | 11667086756992108997201100543166620597899725847127877975094793408283699212740606058571259399642738992074059291210965506743818529414218208335543216228654980 | [
[
11.782999992370605,
0,
0
],
[
0,
12.027000427246094,
0
],
[
0,
0,
11.737000465393066
]
] | [
[
5.055419921875,
9.29246997833252,
6.325329780578613
],
[
0.0526529997587204,
3.506700038909912,
11.269000053405762
],
[
3.8671300411224365,
4.661719799041748,
7.163780212402344
],
[
2.9189300537109375,
1.7978700399398804,
10.794599533081055
],
[
... | [
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_139"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3318/MD_2472453307693226556513318.json | null | {"dipole": [[-1.024061679840088, -1.073913335800171, 1.896323323249817], [0.7396698594093323, -1.898746371269226, 0.38658952713012695], [0.9358676671981812, 0.10103663802146912, -0.14093296229839325], [-0.026827918365597725, -0.14003925025463104, 1.273506999015808], [-0.032478176057338715, 0.16004140675067902, -0.12733... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000112056222367433931959 | 10001120562223674339319591291330989685442400897349676897238741260579833230865775803896863800186293637855749839523863597271585681881043276671581229680378326 | 2025-04-16T15:44:13 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.9375 | [
[
0.6160244941711426,
-0.37396079301834106,
-0.1011292040348053
],
[
0.4893164038658142,
0.7082571387290955,
-0.7542300224304199
],
[
0.5551854968070984,
-0.395601749420166,
0.08623582869768143
],
[
-0.9817916750907898,
-1.0706979036331177,
1.2158937454223... | [] | null | null | null | null | null | null | 5.297664 | 1.548766 | null | CO_9820346369883748290433520 | 9820346369883748290433520035984370164011989813714108480479635775253501820304748300618667389157431409825343785294946034393276249136095051371665590724859156 | 4225174092062371894181332284594299202531741497087035244669417622255828954544324192155983143144533608651176193691168401922072110069071376916047258345237357 | [
[
11.730999946594238,
0,
0
],
[
0,
11.779999732971191,
0
],
[
0,
0,
11.944000244140625
]
] | [
[
8.251790046691895,
4.90500020980835,
11.134499549865723
],
[
0.8759599924087524,
8.559630393981934,
1.876330018043518
],
[
4.236879825592041,
5.2613301277160645,
10.190699577331543
],
[
0.018595999106764793,
2.3753700256347656,
11.333100318908691
],
... | [
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_100"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2850/MD_2951486663134347057222850.json | null | {"dipole": [[0.6160244941711426, -0.37396079301834106, -0.1011292040348053], [0.4893164038658142, 0.7082571387290955, -0.7542300224304199], [0.5551854968070984, -0.395601749420166, 0.08623582869768143], [-0.9817916750907898, -1.0706979036331177, 1.2158937454223633], [-0.9038307070732117, 1.7135204076766968, 0.446174323... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000363995631528680958671 | 10003639956315286809586716456343206770688717312805503745699307301299143212688735923037160217299574247507741493509338618799463548165110047256893015755821285 | 2025-04-17T18:16:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.710938 | [
[
0.36322489380836487,
0.8627989888191223,
-0.5943619012832642
],
[
-0.18883518874645233,
0.33658671379089355,
-0.13903549313545227
],
[
0.014325158670544624,
-0.01673068292438984,
-0.030191950500011444
],
[
0.36819741129875183,
-0.000601123902015388,
0.21... | [] | null | null | null | null | null | null | 5.320195 | 1.575338 | null | CO_6167521029428772011056177 | 6167521029428772011056177880563563193675721800923990386493072919997783305662764320032182623301126562627197029587889090795486291124452876958554623530024945 | 8995582209863538052661985164540968791042137511505305793729835013884287138699825751222372815235995117002966131576803570069545684401756700649402296205316865 | [
[
12.326000213623047,
0,
0
],
[
0,
11.72599983215332,
0
],
[
0,
0,
12.1850004196167
]
] | [
[
12.294400215148926,
1.151710033416748,
1.8777400255203247
],
[
4.017099857330322,
4.962130069732666,
3.4598898887634277
],
[
2.292490005493164,
6.292819976806641,
5.5366997718811035
],
[
3.3243699073791504,
1.4414700269699097,
4.13454008102417
],
[
... | [
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_129"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7762/MD_2008974450860123910817762.json | null | {"dipole": [[0.36322489380836487, 0.8627989888191223, -0.5943619012832642], [-0.18883518874645233, 0.33658671379089355, -0.13903549313545227], [0.014325158670544624, -0.01673068292438984, -0.030191950500011444], [0.36819741129875183, -0.000601123902015388, 0.21825221180915833], [-0.10241732001304626, 0.2664763331413269... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902477237282537042172392 | 4902477237282537042172392049604415148842879763296297189245757207574970605729059345982506878993348391674530953388081248771729374750355081021093327166756068 | 2025-04-16T20:18:47 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.59668 | [
[
-0.23551665246486664,
-0.5469045042991638,
-1.771700382232666
],
[
-0.7731651663780212,
0.061150602996349335,
0.6976199746131897
],
[
0.8155950307846069,
-0.8895770311355591,
0.2695848047733307
],
[
0.5695065259933472,
-0.06211733818054199,
1.71667468547... | [] | null | null | null | null | null | null | 4.328935 | 1.230884 | null | CO_7160180484943450126625818 | 71601804849434501266258182015337492250971369632543248543826019809543560595087812847780027418701028172448654937299515410361619173584584733929670175531706 | 642526770625597559520395875733284469389886697579077221344293186073505307210544784662821373528308794805739342962401320562920634260213794064189380013083503 | [
[
12.413999557495117,
0,
0
],
[
0,
12.145000457763672,
0
],
[
0,
0,
12.14799976348877
]
] | [
[
3.8680899143218994,
1.1275099515914917,
3.24399995803833
],
[
6.935830116271973,
1.4735900163650513,
1.1944500207901
],
[
7.836359977722168,
6.875699996948242,
6.211870193481445
],
[
6.192220211029053,
0.2973029911518097,
3.8692500591278076
],
[
... | [
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_89"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0344/MD_8705414412467273396410344.json | null | {"dipole": [[-0.23551665246486664, -0.5469045042991638, -1.771700382232666], [-0.7731651663780212, 0.061150602996349335, 0.6976199746131897], [0.8155950307846069, -0.8895770311355591, 0.2695848047733307], [0.5695065259933472, -0.06211733818054199, 1.7166746854782104], [-0.28712382912635803, -0.8764212131500244, 0.36930... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902401834353464760254048 | 4902401834353464760254048683564261558164222705335235009092399111074542500089381979185133128373167336651230168440125274705770281709679366384662161948348722 | 2025-04-16T18:28:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.141602 | [
[
1.5395780801773071,
1.2948075532913208,
-1.9493569135665894
],
[
0.5016428232192993,
-1.2994998693466187,
-0.2359521985054016
],
[
-0.015558773651719093,
-0.08553237468004227,
0.08140163868665695
],
[
0.9034203290939331,
0.6862243413925171,
0.17329852283... | [] | null | null | null | null | null | null | 8.599496 | 1.700792 | null | CO_1085983904214078957271370 | 10859839042140789572713700999080697202526800794627007805225882817913658480750855900214196200875145778434723450206301699005932118685612210721012913932183884 | 12410722153895232095263970574998153611934564108265602872625271723524102138895854520562002509274644024169461064343646794749657512439296496985242752688704664 | [
[
11.878000259399414,
0,
0
],
[
0,
12.138999938964844,
0
],
[
0,
0,
11.972000122070312
]
] | [
[
11.315400123596191,
2.4825398921966553,
2.407599925994873
],
[
5.034060001373291,
2.1407599449157715,
0.8232010006904602
],
[
0.5132570266723633,
7.143869876861572,
1.5006400346755981
],
[
6.122729778289795,
3.437000036239624,
2.351789951324463
],
[
... | [
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_3"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3179/MD_1155699082819062970033179.json | null | {"dipole": [[1.5395780801773071, 1.2948075532913208, -1.9493569135665894], [0.5016428232192993, -1.2994998693466187, -0.2359521985054016], [-0.015558773651719093, -0.08553237468004227, 0.08140163868665695], [0.9034203290939331, 0.6862243413925171, 0.17329852283000946], [3.151766777038574, 3.533473253250122, -2.59711718... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902047547271703196964645 | 490204754727170319696464541669742187211970820297500822905494544702129549096315828725194594166959966724046102722800049689099828702949404181451589831435528 | 2025-04-16T21:43:16 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.56543 | [
[
-0.3850077986717224,
-1.3772766590118408,
0.17961418628692627
],
[
0.4288384020328522,
-0.7113723158836365,
0.4689553380012512
],
[
-0.7016910910606384,
0.7446871399879456,
-0.30047711730003357
],
[
2.3809022903442383,
2.489631175994873,
-1.8716139793395... | [] | null | null | null | null | null | null | 7.365167 | 1.856083 | null | CO_8998533523094823523208256 | 8998533523094823523208256166285513562834769947353742409751104363365869541086326745345137311817604523843240541215193491551359431003060366390422368959739865 | 3391089995816205271288205000798029389704598733447059371896900738318568845128156313756146374283591680166459523740638653876138115802202183898834537548617672 | [
[
12.281999588012695,
0,
0
],
[
0,
12.163999557495117,
0
],
[
0,
0,
12.02400016784668
]
] | [
[
5.666409969329834,
2.886810064315796,
3.5782198905944824
],
[
4.237579822540283,
8.120750427246094,
11.74839973449707
],
[
0.6095150113105774,
5.54665994644165,
9.652870178222656
],
[
10.097200393676758,
5.212940216064453,
10.864100456237793
],
[
... | [
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_177"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3991/MD_1235120738392638125943991.json | null | {"dipole": [[-0.3850077986717224, -1.3772766590118408, 0.17961418628692627], [0.4288384020328522, -0.7113723158836365, 0.4689553380012512], [-0.7016910910606384, 0.7446871399879456, -0.30047711730003357], [2.3809022903442383, 2.489631175994873, -1.8716139793395996], [0.605297327041626, -1.0449528694152832, 1.5272779464... | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
End of preview. Expand in Data Studio
Cite this dataset
Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0f
Cite this dataset
Mo, P., Li, C., Zhao, D., Zhang, Y., Shi, M., Li, J., and Liu, J. NVNMD GeTe. ColabFit, 2023. https://doi.org/10.60732/c741fb0fThis dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0gyf3srv7xh7_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
NVNMD GeTe
Description
Approximately 5,000 configurations of GeTe used in training of a non-von Neumann multiplication-less DNN model.
Dataset authors
Pinghui Mo, Chang Li, Dan Zhao, Yujia Zhang, Mengchao Shi, Junhua Li, Jie Liu
Publication
https://doi.org/10.1038/s41524-022-00773-z
Original data link
https://github.com/LiuGroupHNU/nvnmd
License
LGPL-3.0
Number of unique molecular configurations
5025
Number of atoms
321600
Elements included
Ge, Te
Properties included
energy, atomic forces
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
- Downloads last month
- 14