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, 0.2026384174823761], [0.1984397917985916, 0.7374479174613953, -0.5506654977798462], [0.0801633968949318, 0.32387930154800415, 2.2158563137054443], [-0.38535797595977783, -0.5716241002082825, -0.2048269361257553], [0.11911457777023315, 0.12016410380601883, -0.5683367252349854], [-0.14066658914089203, 0.14963974058628082, -0.32533711194992065], [0.5937705636024475, -0.2531225383281708, -0.42758989334106445], [0.3125438094139099, -0.5660510063171387, 1.4727243185043335], [1.1474751234054565, -0.7535882592201233, -0.5287920832633972], [0.3294215500354767, -0.078801229596138, 0.18316127359867096], [0.39664769172668457, -2.0894079208374023, -0.3231346905231476], [-0.6071747541427612, 0.1393347680568695, 0.366203248500824], [-0.1589018851518631, 0.8700324892997742, 0.8315914273262024], [1.2088067531585693, 0.4316820502281189, -0.4543319344520569], [-0.4001803696155548, -0.7693923115730286, 0.2601730227470398], [-0.11316042393445969, 1.342084527015686, 0.12362635135650635], [0.4502407908439636, -0.8868423700332642, -0.3679433763027191], [-0.4045718312263489, -0.8872460722923279, 0.44223952293395996], [0.2269127070903778, 0.7566144466400146, 1.0302332639694214], [-0.6989800930023193, -0.21886979043483734, -0.75005042552948], [-0.16045226156711578, 0.007827980443835258, 1.698843002319336], [-0.3405534029006958, 0.048772796988487244, -0.5982396602630615], [0.03215833008289337, -0.01756731979548931, 0.033967357128858566], [-0.4516116976737976, -0.8867287635803223, -0.5231130719184875], [-0.7255154252052307, 0.7614198327064514, -0.26028716564178467], [2.566816568374634, -0.3620339632034302, -0.42350542545318604], [0.34380894899368286, -0.1759411096572876, -0.16377772390842438], [1.4894965887069702, -1.406041145324707, -0.6082448363304138], [-0.47392579913139343, 0.4365656077861786, 0.14642587304115295], [0.4024984836578369, -0.31606364250183105, -0.28329649567604065], [-0.39176157116889954, 0.7215908765792847, 0.35158395767211914], [1.2061492204666138, -0.7061370015144348, -0.4653712213039398], [0.18638183176517487, 0.614277184009552, 0.2671813368797302], [1.186300277709961, -1.117592692375183, -1.8642863035202026], [0.6670238375663757, 0.8827090859413147, 0.18665334582328796], [-1.3632159233093262, 1.0206127166748047, 0.7120546698570251], [-1.129420280456543, 1.0040167570114136, -1.1787484884262085], [0.50755375623703, -0.42774876952171326, 0.020559055730700493], [0.5629862546920776, 0.03853466734290123, 0.23412413895130157], [1.1531434059143066, 0.02839423529803753, -1.8442950248718262], [-0.8426960110664368, -0.023617640137672424, 0.2840760350227356], [-0.11935626715421677, 0.6202873587608337, -0.5982067584991455], [-1.729953408241272, 0.38172242045402527, -0.26210081577301025], [0.11856693774461746, 0.5280860662460327, -0.41618549823760986], [-0.30720826983451843, -0.39009085297584534, 0.15770632028579712], [-0.04173620417714119, 0.43317481875419617, 0.49523457884788513], [-0.38916268944740295, 0.21244819462299347, -0.48320695757865906], [1.5753657817840576, -0.570464015007019, 0.8731306791305542], [0.12806150317192078, 0.4124543070793152, -0.5135135650634766], [-0.5792027115821838, 0.08004152774810791, -1.3323620557785034], [0.8426656723022461, 0.11430507898330688, -0.08198527991771698], [-0.15654367208480835, -1.7105214595794678, 0.6992290019989014], [0.6765950322151184, -0.16900734603405, 0.15852496027946472], [0.23795096576213837, -1.0873935222625732, 1.0536714792251587], [0.2347165197134018, -0.20818015933036804, 0.2599647641181946], [0.3502660095691681, 0.669893205165863, 1.1017588376998901], [0.015942895784974098, 1.3160814046859741, -0.03214290365576744], [-2.8562240600585938, 0.3730866014957428, 1.2533413171768188], [-0.46887972950935364, 1.2265740633010864, -0.4440516233444214], [-1.9446487426757812, 0.10331258177757263, 1.0089153051376343]], "hash": "209841795561141009428600634245181209349306825287606535565053779946485623009050846622161982592150130236493780173611713988564042784143980577775484487105789", "id": "MD_2098417955611410094286006"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002569675954501506423217 | 1002569675954501506423217454734115323122656294846132310754622610742635057781399703206277072044608043771678056475931660353248405474350229182768385772600362 | 2025-04-16T17:59:53 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,512.714844 | [
[
2.649878740310669,
0.43415752053260803,
1.4595484733581543
],
[
-0.04243297129869461,
-0.3371374309062958,
1.3653087615966797
],
[
-2.199552059173584,
0.34076425433158875,
-0.631003737449646
],
[
1.5677353143692017,
0.24311117827892303,
-0.91452032327651... | [] | 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, -1.1795130968093872], [0.05725332349538803, -0.04372212290763855, -0.8533275127410889], [0.17744006216526031, 0.21611768007278442, -0.005624545272439718], [0.27303263545036316, -0.3534315526485443, 0.4570079445838928], [1.0237716436386108, -0.8813834190368652, 0.6450913548469543], [0.12424084544181824, 1.1142981052398682, 0.4558010399341583], [0.2774302661418915, -1.638038992881775, 0.2132534682750702], [-0.9481467604637146, -0.5947815179824829, -0.43102744221687317], [0.07420358061790466, -0.383120596408844, -0.09628472477197647], [-0.4585433900356293, -0.5524914860725403, -0.21002930402755737], [-0.053503114730119705, -1.021262764930725, -0.48973652720451355], [1.9203174114227295, 1.1420423984527588, -0.6331788897514343], [0.7090973854064941, -0.060889892280101776, -0.04526221379637718], [-0.16699829697608948, -0.7797173857688904, -0.331754595041275], [-0.22899530827999115, -0.9322516918182373, 0.4063499867916107], [0.38543200492858887, 0.04464360699057579, 1.0609662532806396], [0.472257137298584, 1.3878722190856934, 0.46437978744506836], [-1.3497751951217651, -2.202336549758911, 1.1910804510116577], [0.5386985540390015, 0.20699745416641235, -0.05506223067641258], [-0.9167921543121338, 2.363853693008423, -1.0735528469085693], [2.3510425090789795, 1.226603388786316, -0.6586369276046753], [0.09584661573171616, 0.04641149565577507, 0.1654808223247528], [0.6745587587356567, 0.3768157362937927, -0.13288438320159912], [-0.03880411759018898, 0.42178380489349365, 0.48014527559280396], [-2.7249326705932617, 0.006531630642712116, 0.6036425828933716], [-0.1805192083120346, 0.956318199634552, 1.0799013376235962], [-0.7037325501441956, -0.054593775421381, 0.14879848062992096], [0.1735813468694687, -0.30642303824424744, -0.004354934673756361], [1.0324876308441162, 0.5119451880455017, 0.5605195164680481], [0.0093613862991333, -0.22660212218761444, 0.5880082249641418], [2.4214866161346436, 0.057521749287843704, 0.008487211540341377], [-1.8760465383529663, 1.5229523181915283, 0.28163760900497437], [-2.930166482925415, 0.39324817061424255, 1.9274578094482422], [-0.5575072169303894, 0.41622868180274963, 0.16348153352737427], [0.0016475629527121782, -1.5147335529327393, -0.15099574625492096], [0.07325587421655655, 1.2897249460220337, 0.618314802646637], [0.17050836980342865, -1.1700016260147095, 0.23143887519836426], [-0.17345021665096283, 0.389278382062912, -0.21550266444683075], [-0.9069211483001709, 0.37679362297058105, 0.17856208980083466], [0.3698161542415619, 0.536794900894165, 0.07689140737056732], [-1.4206409454345703, 0.26068416237831116, 0.303367018699646], [-0.12973631918430328, -1.1112713813781738, -0.21651774644851685], [0.2854459285736084, 0.22751691937446594, -1.967503309249878], [-1.784867525100708, -0.3084835410118103, -0.40231800079345703], [0.23418070375919342, -0.20201312005519867, 0.06572305411100388], [0.12530219554901123, 0.9817963242530823, -0.7587911486625671], [-0.9145912528038025, 0.25005728006362915, -0.8705045580863953], [0.3468449115753174, -0.16007791459560394, -1.7603484392166138], [-1.0910507440567017, -0.11311619728803635, -0.2651738226413727], [-0.10561628639698029, 0.43944627046585083, -0.46631017327308655], [1.0300440788269043, 1.113777756690979, 0.029633507132530212], [0.6591840386390686, -0.986964225769043, -0.6967679262161255], [-0.2661426067352295, 0.33317896723747253, 0.1592104136943817], [0.26776960492134094, -0.13049325346946716, 0.5340098738670349], [-0.35986393690109253, 0.4711834490299225, -1.4078532457351685], [0.8216659426689148, -0.13452628254890442, 0.2352389693260193], [2.298542022705078, 0.5256291031837463, 0.5010514259338379], [0.16138558089733124, -1.8048516511917114, 0.2766059637069702], [-0.45785844326019287, -2.548607587814331, -0.16458660364151], [-0.0389537550508976, -0.44680580496788025, 0.15313850343227386]], "hash": "6174735605127283423171872046844117094820616431328898656015624969732756341010425471208675308459154717687083852356061816043955467324253010066724610271234418", "id": "MD_6174735605127283423171872"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002576653043094755379990 | 10025766530430947553799900703791834067850876334086011173655398628835779484804100143174022215200408446766733982481115859427632997592981541278951765145674266 | 2025-04-16T19:57:47 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,510.828125 | [
[
-0.37762048840522766,
-0.07839242368936539,
-3.3232531547546387
],
[
-0.0076279486529529095,
-0.22109995782375336,
-0.13142554461956024
],
[
-0.22296452522277832,
0.24281343817710876,
0.3737386465072632
],
[
-0.5877074003219604,
-0.3110608160495758,
-0.4... | [] | 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, -0.5305368304252625], [0.04557434469461441, -0.046581704169511795, 0.6535091400146484], [0.31561216711997986, 0.06478871405124664, -0.20283329486846924], [0.43858495354652405, 0.3458961546421051, 0.1440553069114685], [-0.3490030765533447, 0.2232740819454193, -0.3875685930252075], [-0.8261052370071411, -0.8071253299713135, -0.7341960072517395], [-0.22179774940013885, -0.5003958344459534, -0.674098014831543], [-0.6182680130004883, -0.00643392838537693, 0.7299495339393616], [0.4125293791294098, 0.5830300450325012, 0.40779855847358704], [-0.017991038039326668, -0.37687796354293823, 0.2200663685798645], [0.489591509103775, -0.44850170612335205, -0.06663168221712112], [0.4703308641910553, -1.1831856966018677, 0.09755382686853409], [-0.1736312210559845, 1.2318592071533203, 0.636009693145752], [-0.4765169322490692, 0.3599035441875458, 0.03237481787800789], [-1.415343999862671, -0.1051061823964119, -0.032157301902770996], [-0.516821026802063, -0.543105959892273, -0.5682724118232727], [-0.312239408493042, -0.20931659638881683, 0.9751541018486023], [1.7587127685546875, 0.1713959127664566, 0.8490996360778809], [1.1588810682296753, -0.6960968971252441, -1.040773868560791], [-1.5045380592346191, 2.858454704284668, -0.3968003988265991], [0.7163463830947876, -1.0342832803726196, -0.316525936126709], [-0.027422357350587845, 0.08840378373861313, 0.01654093526303768], [1.097719669342041, -0.3447895646095276, 0.6140437126159668], [-1.2864736318588257, 0.31208306550979614, -0.876557469367981], [0.8034358024597168, 0.3588370382785797, 0.3149498403072357], [0.20411473512649536, -1.4455430507659912, 0.183268740773201], [-0.5473827123641968, 2.0515124797821045, -0.055226780474185944], [-0.08932783454656601, -0.240355983376503, -0.31607240438461304], [-0.1873413771390915, 1.2219974994659424, 2.064509391784668], [0.4973706603050232, -0.3036308288574219, -0.06892356276512146], [-0.652332067489624, 2.5950632095336914, 0.7157200574874878], [0.629046618938446, 0.29436200857162476, 2.988710403442383], [0.2237672209739685, 0.2635905146598816, 1.1858159303665161], [-0.598879873752594, 2.76277232170105, 1.0618460178375244], [-0.3363470733165741, 0.0890023335814476, -0.5830310583114624], [0.6893415451049805, 0.7802938222885132, -0.5262863039970398], [-0.31521570682525635, -0.7644259929656982, 0.3373863399028778], [-0.9533604383468628, -0.45601189136505127, -0.0006582023925147951], [0.1051396057009697, -1.2592754364013672, 1.0218669176101685], [0.07033612579107285, -0.22985868155956268, 0.7190069556236267], [0.9837231040000916, 0.047783952206373215, -1.0686122179031372], [0.9222428798675537, -0.03449803218245506, -0.15381881594657898], [0.45361921191215515, 0.7905077934265137, -0.6136313080787659], [-0.5278387665748596, -1.34205162525177, -0.3136041462421417], [-0.09215759485960007, 0.748563826084137, -0.3392632305622101], [0.4271944463253021, -0.1370454579591751, 0.021591095253825188], [0.05318326875567436, -0.09589648991823196, -0.33037492632865906], [-0.224808007478714, 1.059407114982605, -0.8458672165870667], [0.8657001852989197, 2.131082057952881, -0.6103336215019226], [-1.4902458190917969, -0.1548117846250534, 0.16122153401374817], [0.44901642203330994, 0.6937689781188965, -0.28917351365089417], [0.7033401727676392, -0.36564430594444275, -0.539578914642334], [-0.9577878713607788, -0.7357818484306335, 0.0742354616522789], [0.2592155337333679, -1.0124695301055908, -0.21289968490600586], [0.5275194048881531, -0.04385324940085411, -1.3968408107757568], [-0.8558719158172607, 0.06848133355379105, -0.1372084617614746], [-0.2188800722360611, -0.48550450801849365, -0.12387523800134659], [-1.3358310461044312, 0.044664688408374786, 0.27434903383255005], [0.3055607080459595, -2.909926652908325, 0.904938817024231], [1.4410271644592285, -1.4094330072402954, 0.5097479224205017]], "hash": "12527725788056639176815165342487041537394963861486517872669434627571895894951233421842298582404654040914135383116214070898296682727004571645927877390904076", "id": "MD_1252772578805663917681516"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1002858409796131441572908 | 10028584097961314415729089171545849761244811857992227120428493519271876852533075870696311897670836512374491552822795529128020384407385224607661207183969741 | 2025-04-16T21:27:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.816406 | [
[
0.6341806054115295,
-0.3153854012489319,
0.17020034790039062
],
[
-0.2924053966999054,
-0.06263464689254761,
-0.048374276608228683
],
[
0.9577919840812683,
0.48860421776771545,
0.8298528790473938
],
[
1.8679959774017334,
0.45884111523628235,
-0.085171394... | [] | 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, -0.20674137771129608], [-0.8030269742012024, -0.45796695351600647, -1.1847211122512817], [-0.4544728100299835, 0.20289655029773712, 1.3450406789779663], [-0.031781405210494995, 0.749538779258728, -0.35737818479537964], [0.08437331765890121, -1.0669759511947632, -0.3616493046283722], [1.2112776041030884, -1.6980239152908325, -1.2975293397903442], [0.037386924028396606, -0.3281709849834442, -0.16702041029930115], [-0.03925560414791107, 0.5878857970237732, 0.5890346169471741], [1.1927486658096313, 1.3393961191177368, 0.6294044852256775], [0.24779315292835236, -1.0981032848358154, 0.4026861786842346], [-0.27755674719810486, -0.3575175404548645, -0.20145724713802338], [0.6487756967544556, -0.7008780837059021, 0.8953501582145691], [-0.4170488715171814, 0.4376716911792755, -0.04478604719042778], [-1.570984125137329, -1.4630513191223145, -1.8768070936203003], [0.21093329787254333, -0.17929022014141083, 0.13073082268238068], [0.908094584941864, -0.3644405007362366, -0.14177371561527252], [0.2817527949810028, 1.117634892463684, -0.17418503761291504], [-0.10221986472606659, 0.2368592768907547, 0.1476980447769165], [-0.25166934728622437, 0.19526807963848114, -0.41553860902786255], [0.7668243050575256, 1.672008991241455, 2.344609498977661], [2.190077543258667, -0.3407997190952301, -0.46415817737579346], [0.7712949514389038, -0.5000770092010498, 0.26771867275238037], [-0.5322121977806091, 1.129274845123291, -4.341457366943359], [0.34912392497062683, 0.4371003806591034, 1.848629355430603], [0.6026521921157837, -1.557477593421936, 2.344691276550293], [-0.1857406049966812, -0.376260370016098, 0.13443990051746368], [0.8591592907905579, -0.7523788213729858, 1.7208316326141357], [0.08250824362039566, 0.85255366563797, 0.5360693335533142], [-0.38086265325546265, -0.2465425729751587, -0.2624078094959259], [-2.8736181259155273, -1.9717445373535156, 1.513087511062622], [-0.1589934229850769, 1.5304378271102905, -0.20276953279972076], [-0.44192585349082947, 0.6337106227874756, 1.2783401012420654], [0.706254243850708, -1.8412081003189087, -0.8850441575050354], [-1.0436508655548096, 0.4171609878540039, -0.7442911863327026], [-0.5366668701171875, -0.24391232430934906, 0.019443197175860405], [-0.2559744119644165, -0.22391223907470703, -0.22311466932296753], [0.5675196051597595, 0.08182895928621292, -0.7595624923706055], [0.5394580960273743, 0.3688391447067261, 0.6279652118682861], [-0.16448169946670532, 0.7374314665794373, -0.6969144940376282], [-0.43812164664268494, -0.5740944147109985, 0.1950320601463318], [-2.2035443782806396, -1.167575478553772, 0.8283976316452026], [-0.18769977986812592, 0.670694887638092, -0.5099294781684875], [0.650010883808136, -0.9838002324104309, 1.4466367959976196], [-0.16208800673484802, 1.7056219577789307, -0.8685551285743713], [-1.3248282670974731, -0.28233078122138977, -0.446890652179718], [-0.5670804381370544, 0.28212612867355347, -0.18264654278755188], [-0.9451724886894226, -0.11576700210571289, 0.6594164967536926], [-0.27362295985221863, 0.6234966516494751, 0.1381741762161255], [0.3653002679347992, 0.04797575622797012, -2.0948715209960938], [1.2921541929244995, 0.8066625595092773, 0.28405702114105225], [-0.6849115490913391, 0.6775643825531006, -0.5450795292854309], [0.18376290798187256, -0.14496804773807526, -0.10166142135858536], [-0.3414687216281891, 0.4621146619319916, 1.4642304182052612], [0.010299324989318848, -0.07798927277326584, -0.10869801044464111], [-0.6269892454147339, 0.9021281003952026, -2.271322250366211], [0.32016611099243164, 1.1989959478378296, 0.19577407836914062], [0.22340571880340576, 0.10508869588375092, 0.17625272274017334], [0.313291996717453, -0.06079990416765213, 0.7234091758728027], [0.28150442242622375, -0.38472649455070496, -1.3002243041992188], [-0.8043968677520752, -0.8807576298713684, -0.31391575932502747]], "hash": "9148165472354844210901228912038681436558302957593548377742900618657643882648334282095434657459988931306462006443344202076386322124170528386326664037774394", "id": "MD_9148165472354844210901228"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001012806430384617089620 | 10010128064303846170896206046260708305419380546246472060380731948021857831242669460557911678485462321097124274015622720001972155456016199888885685100297931 | 2025-04-17T17:45:49 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.500977 | [
[
-0.38004761934280396,
1.2954837083816528,
0.21919940412044525
],
[
-1.3845036029815674,
-0.6701878905296326,
-2.3842175006866455
],
[
0.09088283777236938,
-0.5654447078704834,
-0.6091036200523376
],
[
-0.47167813777923584,
-0.5313760638237,
0.04335548356... | [] | 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, -0.24851255118846893], [-0.6870100498199463, -0.6653629541397095, -0.7651094198226929], [0.04380954056978226, -0.26559752225875854, 0.7380418181419373], [1.112877368927002, 0.13528168201446533, 0.7729106545448303], [-0.04741577059030533, -0.24129751324653625, -1.2983952760696411], [-0.09168297052383423, -0.0029238585848361254, 0.07973350584506989], [0.4729235768318176, -0.7080360651016235, 0.34683769941329956], [0.09287338703870773, 0.739345371723175, -0.39610159397125244], [1.0183075666427612, 0.2508332133293152, 1.4211654663085938], [0.45328137278556824, -0.10502699017524719, -0.18567323684692383], [-1.4408848285675049, 0.004963771905750036, 0.10063914954662323], [-0.19579002261161804, 0.28068578243255615, 1.1752676963806152], [0.42686790227890015, -0.04353340342640877, -0.14391183853149414], [-0.8728303909301758, 0.5968250632286072, 2.280478000640869], [1.641088843345642, -0.50667804479599, 1.4724476337432861], [-0.10483056306838989, 0.40537452697753906, -0.25185343623161316], [1.3945462703704834, -0.9111300706863403, 2.111445903778076], [0.5956767797470093, 0.5963900089263916, -0.3767077624797821], [-0.1326766312122345, 2.0064735412597656, 1.0794463157653809], [-0.21534326672554016, -0.2688587009906769, -0.2985492944717407], [0.13522100448608398, 0.5487001538276672, -0.22507230937480927], [-0.1469457447528839, -1.0473979711532593, -0.34934762120246887], [-0.739815890789032, -0.6546763777732849, -1.3288849592208862], [-0.856377363204956, 0.2750489115715027, 0.8678321838378906], [0.9527639150619507, -0.15777882933616638, -0.6624231338500977], [0.13619545102119446, -0.5880658030509949, 0.225359246134758], [0.19080619513988495, -0.10370030254125595, 0.48438504338264465], [-1.79127836227417, 1.298080563545227, -0.1352282017469406], [1.3691494464874268, 0.19678811728954315, 1.4077705144882202], [0.12637485563755035, 0.40189582109451294, 0.4001016914844513], [0.3462514877319336, 2.259011745452881, -1.7442091703414917], [-0.8372483849525452, -0.1420673280954361, 0.03220358118414879], [1.6840283870697021, 1.1460131406784058, 0.2618437111377716], [-0.2895489037036896, 0.31292226910591125, 0.5883985161781311], [-0.6479930877685547, -0.29531896114349365, 0.2808467447757721], [-1.0027127265930176, -1.2254607677459717, -1.26909601688385], [0.2554015517234802, -0.5036770701408386, -0.11924982070922852], [-0.1973918229341507, -0.7850817441940308, 1.5039703845977783], [-0.14959706366062164, -0.39091259241104126, 0.9479189515113831], [0.9443497061729431, -0.626775324344635, 0.3616539537906647], [-0.5002909302711487, -0.01558859832584858, -0.4094656705856323], [0.16281099617481232, -0.024055240675807, -0.405043363571167], [0.221574068069458, 0.5545849204063416, -0.071407251060009], [0.6831899285316467, -0.1438048779964447, -0.28025180101394653], [-0.16787555813789368, 0.002887862967327237, -0.7802351713180542], [-1.0331093072891235, 0.05352882668375969, 0.014733963645994663], [-0.40389305353164673, 0.36731037497520447, 0.5178284049034119], [-1.1362403631210327, -0.7540176510810852, -0.3392879068851471], [2.1025843620300293, 0.5557701587677002, 0.874640941619873], [0.5520374178886414, -0.8452301025390625, -0.4173450767993927], [0.7027724981307983, -0.01820855215191841, -1.1148570775985718], [0.4705016016960144, -1.8161228895187378, -0.4765385389328003], [-1.857548475265503, 1.133583426475525, -0.8636927008628845], [0.014704653061926365, 0.5068045258522034, -1.4641599655151367], [0.8176822662353516, -0.7611216306686401, 0.5726350545883179], [-0.6651068329811096, -0.1570429801940918, 0.3396216332912445], [-0.1902189552783966, 0.2910272777080536, -0.5865128636360168], [-0.2741803824901581, -0.3976401388645172, -0.8926684856414795], [-1.0351245403289795, 0.5544378161430359, 0.2360822856426239], [1.197505235671997, 0.6270637512207031, -0.8652826547622681]], "hash": "9111574243299128283224674842583616966197816867863668239984085108116936100431546051098167344167710695134160129966063609108319378728659259842905064034599", "id": "MD_9111574243299128283224674"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001161137454410412162418 | 10011611374544104121624188131255402701033881981450658315968956307463872455291920819045039060667999462702280454395674223038619119434979843699538814812992950 | 2025-04-16T18:36:58 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.735352 | [
[
0.41849178075790405,
0.4261680543422699,
-0.9770340919494629
],
[
-1.4397879838943481,
1.5731803178787231,
-0.21378980576992035
],
[
0.14303766191005707,
0.293199360370636,
-0.4301990270614624
],
[
0.9703657031059265,
-2.0522067546844482,
-0.871222913265... | [] | 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, -0.16163085401058197], [1.2486449480056763, -2.8375213146209717, -0.7885943651199341], [-0.5299043655395508, -0.17232149839401245, 0.04594149813055992], [0.44221481680870056, 0.5405996441841125, 0.20340511202812195], [0.5113646388053894, -1.3618557453155518, 0.8382675647735596], [-0.9393499493598938, 1.4368748664855957, 0.13756996393203735], [0.7402267456054688, -0.1862378567457199, -0.020510204136371613], [-0.46272245049476624, 0.12688393890857697, 0.967272162437439], [-2.4473373889923096, -0.4021560251712799, 0.40462273359298706], [0.45226937532424927, -0.5805710554122925, -1.6066797971725464], [-0.255821168422699, 0.5514106154441833, -0.630327045917511], [-0.6214582324028015, 0.5725574493408203, 0.7645108103752136], [0.25623202323913574, -0.16557905077934265, 0.24076016247272491], [-0.07338082790374756, 0.015091861598193645, 0.8472360968589783], [0.8289668560028076, -0.27765393257141113, 0.6581977605819702], [-0.4921698272228241, -0.03483227640390396, 0.9755135774612427], [-0.6396210193634033, 0.6432992815971375, -2.455294609069824], [0.6796515583992004, -0.7705585956573486, -0.3601410984992981], [1.7180887460708618, -1.239851713180542, -2.04586124420166], [0.584276020526886, 0.3071681559085846, -0.4346820116043091], [0.007268508430570364, -1.1445826292037964, -0.3274773061275482], [0.29322710633277893, 0.15240316092967987, -0.3572244346141815], [-0.2967824339866638, -0.24177059531211853, 0.3030188977718353], [-0.3077034652233124, 0.4615757465362549, 0.4802018404006958], [0.4191448390483856, 0.3131968677043915, 0.37062451243400574], [1.3540915250778198, 2.031648635864258, 3.4137940406799316], [0.046570390462875366, -1.9276351928710938, 2.3039891719818115], [-0.2775809168815613, -0.6373070478439331, -0.0948968455195427], [-0.17135527729988098, 0.766843855381012, 0.35607877373695374], [-1.1209454536437988, 0.8870259523391724, 1.3966490030288696], [2.869137763977051, -1.0422979593276978, 0.5492920279502869], [1.3491920232772827, -0.22714771330356598, 1.0568153858184814], [-0.6938579678535461, 0.24653176963329315, -0.819049060344696], [-1.1688106060028076, 0.953742504119873, -0.8629156947135925], [0.37256723642349243, 0.025440551340579987, -0.32328280806541443], [-0.40202027559280396, -0.3023797273635864, -0.7144776582717896], [0.6528236865997314, 1.6547367572784424, -1.1605265140533447], [0.6147924065589905, 0.8890432715415955, -0.1598413735628128], [-1.2013150453567505, -0.813729465007782, 0.057749032974243164], [0.7114731073379517, -1.5639022588729858, 0.45473712682724], [0.184780552983284, 1.1449373960494995, 0.2472943514585495], [0.21315525472164154, 0.5915907621383667, 0.17965325713157654], [-0.42627039551734924, -0.5594211220741272, -0.47278061509132385], [-0.9735662341117859, -0.25806933641433716, -0.1449114829301834], [0.015841595828533173, 0.24952761828899384, -0.8884102702140808], [-0.829474925994873, -0.11119507253170013, -0.20967191457748413], [-0.02466253563761711, -0.25262272357940674, 0.02486565336585045], [-0.7615134716033936, 0.6386265158653259, 0.5960496068000793], [0.04304540902376175, 3.3225553035736084, 0.4675643742084503], [0.9037448167800903, -1.054789423942566, -0.20049719512462616], [-0.4963267743587494, 0.23783938586711884, -0.341154009103775], [-0.08135690540075302, -0.7885311245918274, 0.11635269969701767], [-0.3094497621059418, 1.0897167921066284, -0.3905109763145447], [-0.7062737941741943, 0.1591939628124237, 0.7511811852455139], [-0.8038497567176819, -0.427817165851593, 0.15354834496974945], [0.8645293116569519, 0.6633975505828857, 1.1590722799301147], [-0.03952042758464813, 1.0063549280166626, 0.6192450523376465], [-1.804503083229065, -1.154566764831543, -2.418391466140747], [1.3858693838119507, 0.16414128243923187, -0.027010980993509293], [-1.002388834953308, -0.4190954566001892, -0.23194898664951324]], "hash": "6009018708930158190973253333100713767457999155043896155022572721041215046355954082780709847658173537950153517180466978692081652502711664784347097086857087", "id": "MD_6009018708930158190973253"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1001552884002208715713519 | 10015528840022087157135194264743455573897140424252814474795205023196536165874463744396337105251483151837488296254121801729584968617988922054101610921343548 | 2025-04-16T21:43:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,490.889648 | [
[
1.0163981914520264,
-0.778028130531311,
0.8536006212234497
],
[
-1.2945905923843384,
-0.16087289154529572,
0.24387581646442413
],
[
-0.6371193528175354,
-0.3365676999092102,
0.36734431982040405
],
[
3.883734703063965,
-0.9311188459396362,
-0.868805587291... | [] | 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, 0.530228316783905], [0.2681387960910797, 0.5164410471916199, -0.30744943022727966], [-0.03537632152438164, 0.43728139996528625, 0.036002129316329956], [-0.7174108028411865, 0.7147831320762634, -0.7079357504844666], [0.5119709372520447, -1.616281270980835, 1.2622917890548706], [0.6134040355682373, 0.08447359502315521, -0.017171883955597878], [1.0668443441390991, 1.4236619472503662, 2.060704231262207], [0.7645000219345093, 0.7636952996253967, -0.2635992765426636], [1.463096022605896, -0.9671461582183838, -1.5865377187728882], [0.5035860538482666, 0.19999222457408905, 0.6507920026779175], [-0.34301191568374634, -0.8364518284797668, -0.513972282409668], [0.21764233708381653, -0.13826878368854523, -0.8993415236473083], [0.34096428751945496, -0.38725391030311584, 1.1496219635009766], [2.6704084873199463, -0.5902636051177979, -2.6603357791900635], [-0.4761004149913788, 0.3929170072078705, 1.4761927127838135], [-1.0693984031677246, -1.7167800664901733, 0.1579114943742752], [-0.20755796134471893, 1.0070650577545166, -0.4693065583705902], [0.42652183771133423, 0.26421016454696655, 0.6537683010101318], [0.40991097688674927, 0.3791009187698364, 0.19157958030700684], [-0.3873109817504883, -0.44579124450683594, -0.7520749568939209], [-0.2833499610424042, 3.5693488121032715, 0.27243563532829285], [0.15180666744709015, -0.5120028257369995, -0.774162769317627], [-0.3243086636066437, -0.6178324818611145, 0.7382778525352478], [-0.042338356375694275, -0.061738356947898865, 0.1252949982881546], [0.22718164324760437, -0.8432580828666687, 2.9597203731536865], [0.6416414380073547, 0.14447593688964844, -0.6864114999771118], [-0.09767569601535797, 0.8022598028182983, -1.5766462087631226], [-3.4263744354248047, -0.9178915619850159, -0.5447350144386292], [-1.574404239654541, -1.486424207687378, -1.0577548742294312], [-0.7339712977409363, -0.12638668715953827, -0.1558268517255783], [1.1969709396362305, 0.0719003826379776, 0.49060454964637756], [-0.9520260095596313, 1.5017638206481934, 0.6796243190765381], [-0.018933603540062904, 0.10948733985424042, -1.570313572883606], [-0.22793549299240112, 0.5941315293312073, -0.4318065047264099], [0.6603307723999023, -0.16427189111709595, 0.06571585685014725], [-0.8123467564582825, -2.1503689289093018, 1.9375386238098145], [1.259613275527954, 1.4123953580856323, -2.2126805782318115], [4.318912029266357, -4.809532165527344, -0.40602192282676697], [1.28609299659729, 0.12447995692491531, -1.0327118635177612], [-5.395313739776611, 5.095519542694092, -0.9239110350608826], [-2.0646204948425293, -0.033217623829841614, -0.4026373326778412], [-0.2945651113986969, 0.1930600255727768, 0.9613791704177856], [-2.2650415897369385, 1.4144877195358276, -0.9859013557434082], [-0.6980879306793213, 0.17296171188354492, 0.623214840888977], [0.6078149676322937, 0.7580872178077698, 2.18999981880188], [1.6967295408248901, -0.04375554621219635, -0.29816877841949463], [-0.7959426045417786, -0.7244093418121338, -0.7267645001411438], [-0.4555393159389496, -0.23730356991291046, 0.054669879376888275], [0.33533716201782227, 0.4306325316429138, -1.7525708675384521], [-0.47297346591949463, 0.6533990502357483, 0.841592013835907], [0.5934178233146667, -0.8449956178665161, 0.8869447112083435], [0.5230328440666199, 0.39166849851608276, 0.4218429625034332], [0.9210848808288574, -0.22650699317455292, -0.37084922194480896], [-1.4514164924621582, -0.17925885319709778, 0.2925678789615631], [-0.5675473809242249, -0.47149455547332764, 0.12968386709690094], [-0.4860464930534363, 0.969468891620636, 0.5616276860237122], [0.9136260747909546, -0.8335171937942505, -0.4760417938232422], [-0.5177898406982422, 0.4741895794868469, -0.22786709666252136], [-0.4339379370212555, -0.5307626128196716, 0.9637168049812317], [1.827588438987732, 0.47844836115837097, 0.829663097858429]], "hash": "10252539601632149576344124684552468332134597645776932413289696514148855944488053308566431946893270974979401555670345320672565854953391827693494406335441648", "id": "MD_1025253960163214957634412"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000195769691483156993110 | 10001957696914831569931108367164216811723446486173508200402921926073471208487328382255262231898280687293298897163635809886554273017312730941306318008540951 | 2025-04-17T18:37:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.861328 | [
[
-1.024061679840088,
-1.073913335800171,
1.896323323249817
],
[
0.7396698594093323,
-1.898746371269226,
0.38658952713012695
],
[
0.9358676671981812,
0.10103663802146912,
-0.14093296229839325
],
[
-0.026827918365597725,
-0.14003925025463104,
1.273506999015... | [] | 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, -0.12733028829097748], [-0.4481407105922699, -0.9858421683311462, 0.2864687144756317], [-0.8604942560195923, 0.03602166846394539, -1.095041036605835], [-3.652967929840088, -1.4901939630508423, 1.0392954349517822], [-0.13286946713924408, -0.3921065926551819, 0.7374607920646667], [-0.5289298892021179, 0.5861595869064331, 0.6445267200469971], [-1.0382885932922363, 2.2961816787719727, -0.1824655383825302], [-2.3768599033355713, -1.6116455793380737, 0.07428174465894699], [0.641749382019043, 1.5418766736984253, -0.4283853769302368], [1.562211513519287, 2.0309982299804688, -2.5118494033813477], [-0.25875428318977356, 0.4422009587287903, -0.8662200570106506], [0.6770275235176086, -3.4566445350646973, -1.3120020627975464], [0.014614664949476719, -0.6090455055236816, -0.8388789892196655], [-0.2966744601726532, 0.2403019815683365, -0.9428836703300476], [0.17639875411987305, -0.7962650060653687, 0.8658004999160767], [-0.6474660038948059, 0.5346084237098694, 0.7343569397926331], [-0.16766008734703064, 0.27952417731285095, 2.581756353378296], [0.41577258706092834, 0.32471129298210144, 0.1079338788986206], [-0.3764285147190094, -0.6918715238571167, -0.08665286004543304], [1.6910494565963745, -2.2434356212615967, 0.12176436185836792], [0.9992340207099915, 1.4688167572021484, 0.8559351563453674], [0.8112087845802307, -1.4129759073257446, -1.535051941871643], [0.743707537651062, -0.22249606251716614, -0.2756628692150116], [0.5713510513305664, -0.009834983386099339, -0.41629502177238464], [-0.3346512019634247, 0.00842859037220478, 1.046803593635559], [2.154771566390991, 1.8519244194030762, 1.1266682147979736], [2.4697771072387695, -1.31656014919281, 1.7529462575912476], [0.6695178151130676, -0.6866809725761414, -0.5427166819572449], [-1.2163965702056885, 0.6914868950843811, -0.7139645218849182], [1.537644624710083, 0.10623541474342346, 1.493642807006836], [0.23459619283676147, -0.982801079750061, -2.3431737422943115], [-0.12025409191846848, 0.23213616013526917, -1.3052204847335815], [0.4498746693134308, -0.3997756838798523, -1.326851725578308], [0.006729605607688427, 0.5506922602653503, 0.25421783328056335], [1.2314355373382568, 0.9226213693618774, 1.7461435794830322], [-0.08073829859495163, 1.0223950147628784, 0.1306593418121338], [0.38097578287124634, 1.179685354232788, -2.844048500061035], [-0.6008467674255371, 0.2613336145877838, 0.0612981840968132], [-0.9955260157585144, -1.0968650579452515, 0.8829168081283569], [6.245265960693359, -7.211550235748291, 0.9195416569709778], [0.8671281933784485, -0.8612038493156433, -0.8232157826423645], [0.3826367259025574, 0.07039783149957657, 0.3496129512786865], [-0.85914546251297, 1.2041473388671875, 0.12986642122268677], [-0.0957154855132103, -0.0011847643181681633, -0.2062682956457138], [0.8411626219749451, -1.1184303760528564, -0.6590585708618164], [0.7219893932342529, -1.0259780883789062, -0.3285987973213196], [-0.10823007673025131, -0.319215327501297, 1.3358711004257202], [-1.1867707967758179, 2.8712382316589355, 1.8298628330230713], [-0.8192234039306641, -0.14718486368656158, 0.4863015413284302], [-1.91100013256073, -1.4151362180709839, 0.6739344596862793], [-1.9171420335769653, 1.446070671081543, -1.3556424379348755], [-1.493105411529541, 0.2299620360136032, -0.7270004749298096], [-0.2505354881286621, -0.16883766651153564, -0.14292094111442566], [-5.310101509094238, 9.766671180725098, -0.7050972580909729], [0.2984048128128052, 0.08835287392139435, 0.1396854668855667], [0.06343168765306473, 1.4196819067001343, -0.5703622102737427], [0.2672075629234314, -0.17007127404212952, 0.4030162990093231], [0.930984616279602, 0.8342294096946716, -0.25085020065307617], [-0.16156144440174103, 0.2735700011253357, -0.005503703374415636], [-0.4031834304332733, -1.1170883178710938, -0.7578625082969666]], "hash": "2472453307693226556513318219536194807331938404704318477778925791683893280417432002809371048636811773138795298061891582803984508933727644740793164900039593", "id": "MD_2472453307693226556513318"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000112056222367433931959 | 10001120562223674339319591291330989685442400897349676897238741260579833230865775803896863800186293637855749839523863597271585681881043276671581229680378326 | 2025-04-16T15:44:13 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.9375 | [
[
0.6160244941711426,
-0.37396079301834106,
-0.1011292040348053
],
[
0.4893164038658142,
0.7082571387290955,
-0.7542300224304199
],
[
0.5551854968070984,
-0.395601749420166,
0.08623582869768143
],
[
-0.9817916750907898,
-1.0706979036331177,
1.2158937454223... | [] | 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, 0.4461743235588074], [1.5074336528778076, -0.053324680775403976, 2.483903169631958], [-0.028936224058270454, -0.5444372892379761, 0.5662777423858643], [-0.5316799879074097, 0.3094410002231598, 0.06230245903134346], [0.9481781125068665, -0.49261152744293213, 0.083997942507267], [-0.12544874846935272, -0.5491202473640442, -1.1153934001922607], [0.9661563038825989, -0.35309165716171265, 0.3166925609111786], [-0.16016224026679993, -0.12444036453962326, -0.3320656716823578], [-1.895300030708313, 0.5518975853919983, 0.3892022967338562], [0.28996849060058594, -0.08413780480623245, -0.18250101804733276], [-0.7915784120559692, -0.5750493407249451, -1.896712064743042], [-0.8155842423439026, 0.568193256855011, -0.22296708822250366], [0.8014565706253052, 0.5637436509132385, 0.3400222361087799], [0.942283570766449, 0.20875969529151917, -1.1952524185180664], [0.36020538210868835, 0.09998299926519394, 0.262227326631546], [-1.758466362953186, 1.8886958360671997, 0.04984031990170479], [0.2747439742088318, -0.4582214951515198, 0.30959630012512207], [0.35938364267349243, -1.4553518295288086, 0.8639749884605408], [1.2734736204147339, -0.11894026398658752, -0.5883789658546448], [-2.2860465049743652, -0.34815719723701477, 0.7743967175483704], [1.3720316886901855, -1.8577593564987183, -1.3572256565093994], [-0.8105747103691101, 0.26242274045944214, 0.10618553310632706], [-1.4690912961959839, -0.32380422949790955, 0.7999447584152222], [-0.5188084840774536, 0.4692726135253906, 0.22641031444072723], [0.5930377840995789, 0.05272921174764633, -0.1627446562051773], [-0.9618877172470093, -0.5171151757240295, -0.008328831754624844], [0.4727374315261841, 0.04383628070354462, -0.35096073150634766], [0.011585905216634274, 0.42702680826187134, 0.21646682918071747], [1.3320977687835693, -0.011596189811825752, 0.02516184374690056], [-1.4206733703613281, 0.2958295941352844, 0.5341503024101257], [-0.8563629984855652, -1.6067456007003784, -0.19937928020954132], [-0.14986497163772583, 1.7376091480255127, 0.037140101194381714], [-0.09604304283857346, 0.6385694742202759, -0.42298245429992676], [1.193593978881836, -2.7793476581573486, -1.4701439142227173], [0.49947279691696167, 0.9455843567848206, -0.05095052346587181], [-1.1920334100723267, 3.137956380844116, -0.7709380984306335], [2.120793581008911, 1.2038136720657349, -0.568870484828949], [-0.1013256311416626, 0.1843249499797821, -1.090880036354065], [-0.4222815930843353, 0.2489779144525528, 0.43147894740104675], [0.15461894869804382, 1.0577117204666138, 0.09068795293569565], [0.6862335801124573, -0.10544557124376297, -0.6716693043708801], [-0.5671020746231079, -0.4863879382610321, 0.21332134306430817], [-0.06307687610387802, 1.3029841184616089, 0.3235172927379608], [-2.216557264328003, -0.13690146803855896, 0.7854005098342896], [2.860027313232422, 0.07216623425483704, 4.031957149505615], [-0.14875169098377228, -0.03321453928947449, -0.5211800932884216], [0.7205305695533752, 0.2783614993095398, 0.42735952138900757], [0.2509247660636902, -1.022136926651001, 0.865166425704956], [0.9208683371543884, 0.39199399948120117, 0.9429135322570801], [-0.4457516372203827, 0.5209908485412598, 0.4559486210346222], [2.726013660430908, 0.40627750754356384, -0.4309060871601105], [-0.4037429094314575, 1.3352720737457275, 1.323356032371521], [0.6324121952056885, 0.560138463973999, -0.7237439155578613], [0.14059820771217346, -0.08587381988763809, -0.3215869069099426], [-1.4241946935653687, 0.611714780330658, -5.06583833694458], [1.867147445678711, -0.24481889605522156, -1.1640293598175049], [-0.7355365753173828, -0.2950495183467865, 0.18646153807640076], [-1.2399005889892578, -0.9339264631271362, 1.2972064018249512], [-1.0392367839813232, -0.7402679324150085, 0.3594777584075928], [-1.377121925354004, -4.620300769805908, -0.18961937725543976]], "hash": "2951486663134347057222850117443871883667137873607422559433398624646617645298603967280632019357454373546278194431231680653844035263342516037206211118207607", "id": "MD_2951486663134347057222850"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1000363995631528680958671 | 10003639956315286809586716456343206770688717312805503745699307301299143212688735923037160217299574247507741493509338618799463548165110047256893015755821285 | 2025-04-17T18:16:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.710938 | [
[
0.36322489380836487,
0.8627989888191223,
-0.5943619012832642
],
[
-0.18883518874645233,
0.33658671379089355,
-0.13903549313545227
],
[
0.014325158670544624,
-0.01673068292438984,
-0.030191950500011444
],
[
0.36819741129875183,
-0.000601123902015388,
0.21... | [] | 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, -0.47352057695388794], [0.1319916993379593, -0.8016417026519775, -1.4503525495529175], [-0.6330256462097168, -2.1690971851348877, 0.8367840647697449], [-2.1054060459136963, -2.195322036743164, 0.4032677710056305], [0.37674272060394287, -0.8832623958587646, -0.35277900099754333], [-0.2537072002887726, 0.25934410095214844, -0.5759317278862], [-0.29349657893180847, -0.45087379217147827, 0.28729763627052307], [-0.07762572169303894, -1.178206443786621, 0.15772689878940582], [-0.10401397943496704, 0.42687615752220154, 1.4370497465133667], [-0.63261479139328, -0.5887759327888489, 0.16842319071292877], [-2.116788625717163, 3.3796913623809814, -0.4486749768257141], [0.6558858156204224, -0.5106565952301025, 1.0032341480255127], [-0.7322105765342712, 0.5108612179756165, 0.06467095762491226], [-0.10404380410909653, 0.8106379508972168, 0.29993101954460144], [0.3438650071620941, 0.21284928917884827, -0.08964716643095016], [0.22801828384399414, 0.8668314814567566, 0.12528060376644135], [0.5873140096664429, -0.8729290962219238, -0.2237548828125], [-0.2434839904308319, -0.03579849749803543, -0.20204448699951172], [-0.037364814430475235, -2.879894256591797, -0.9038029313087463], [-0.028590667992830276, 0.10449991375207901, -0.006373250391334295], [0.19166545569896698, -0.6888144612312317, -0.12720173597335815], [-2.5025086402893066, -0.8155117630958557, -1.120350956916809], [0.46877020597457886, 0.06642445176839828, -0.32387930154800415], [-1.333138108253479, 1.6710411310195923, -0.7674933075904846], [-0.1909296065568924, -0.4749182462692261, 0.3449057638645172], [0.8042482733726501, 0.0589003749191761, 1.0458167791366577], [1.6454551219940186, 0.9001632928848267, 2.4985439777374268], [-1.9124318361282349, 0.1444862335920334, -0.9379749298095703], [0.9526081085205078, -0.6991493105888367, 0.9161051511764526], [1.3357168436050415, 1.1599305868148804, 0.4357423484325409], [-0.33033791184425354, -0.07146792858839035, -1.2455241680145264], [2.0596208572387695, -1.8978222608566284, 0.7621140480041504], [-1.0607784986495972, -0.28248658776283264, 1.9088646173477173], [-0.5521747469902039, -0.37785136699676514, 1.3579297065734863], [0.8273213505744934, 4.909918785095215, 0.8055065870285034], [-1.8301230669021606, 0.5841310024261475, 0.03189145028591156], [-0.7074955701828003, 0.4296930432319641, -0.7789450287818909], [1.0516244173049927, 0.10401397943496704, -0.9461166262626648], [4.071617126464844, 3.404285192489624, 0.37047386169433594], [-4.605144023895264, -2.3345699310302734, 0.3808276951313019], [-0.22388754785060883, -0.5464051961898804, 0.30952534079551697], [0.539330005645752, -0.13246117532253265, -0.0927078127861023], [0.9750826358795166, -1.3837677240371704, -1.4942289590835571], [3.6152265071868896, -0.29513537883758545, 0.35667577385902405], [1.126380205154419, -0.48576366901397705, -0.6902316808700562], [-0.238040953874588, 1.214764952659607, -0.18626408278942108], [-0.8120633959770203, -0.04530438035726547, -0.5882334113121033], [-0.07414804399013519, -0.1653641015291214, -0.9459736347198486], [0.09640145301818848, 1.5338224172592163, 0.6995493173599243], [-0.2138175666332245, -0.3729148507118225, 0.4621105492115021], [0.39466947317123413, 0.5440027713775635, -3.1088292598724365], [0.4678415358066559, -0.32010388374328613, 1.1115753650665283], [-0.1181519627571106, 0.29356855154037476, -0.12082231044769287], [-0.30214422941207886, -0.024098435416817665, 0.5081034898757935], [0.32767578959465027, -1.049957275390625, 0.49627792835235596], [0.34265759587287903, -0.16461950540542603, 0.3072216212749481], [0.038119688630104065, -1.38282310962677, -0.7909284234046936], [-0.2948397099971771, -0.11681395769119263, 0.2592911124229431], [-1.3874999284744263, 1.3078877925872803, 0.6128044128417969], [1.9409468173980713, 0.34694671630859375, -1.2282437086105347]], "hash": "2008974450860123910817762746875110461020520679434989807470901165329752371894345416174309285783721211596001971949184338756016271617695235424862661185799457", "id": "MD_2008974450860123910817762"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902477237282537042172392 | 4902477237282537042172392049604415148842879763296297189245757207574970605729059345982506878993348391674530953388081248771729374750355081021093327166756068 | 2025-04-16T20:18:47 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.59668 | [
[
-0.23551665246486664,
-0.5469045042991638,
-1.771700382232666
],
[
-0.7731651663780212,
0.061150602996349335,
0.6976199746131897
],
[
0.8155950307846069,
-0.8895770311355591,
0.2695848047733307
],
[
0.5695065259933472,
-0.06211733818054199,
1.71667468547... | [] | 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, 0.3693050444126129], [-0.3040185570716858, 0.8914189338684082, 0.39803916215896606], [-0.8931164145469666, -0.08837755769491196, -0.5100086331367493], [0.48882997035980225, -0.27077263593673706, 0.7103649377822876], [-0.5475298166275024, 0.1967572718858719, -0.3486210107803345], [2.085214138031006, -1.527601957321167, -2.191033363342285], [0.06913130730390549, 0.21886412799358368, -0.219209685921669], [0.8820806741714478, -1.0205464363098145, 1.3822965621948242], [0.9599193334579468, 0.4851357936859131, -1.3652902841567993], [0.4045034348964691, -0.7300688624382019, 0.1057448461651802], [-1.4391183853149414, 2.2578847408294678, 0.534581184387207], [0.04486163705587387, -0.2657492160797119, -0.03355289623141289], [1.2811765670776367, -1.424769639968872, 1.2202825546264648], [-0.053082481026649475, 0.6196600198745728, -0.7278623580932617], [-0.599714457988739, 1.9394700527191162, -0.837874710559845], [-0.8934480547904968, -0.18236732482910156, 0.2587491273880005], [0.25310710072517395, 4.265870571136475, -0.6913480162620544], [-0.4061278700828552, -0.6210227012634277, -0.464736670255661], [0.377206027507782, -0.3851594924926758, -0.5798454880714417], [0.7382521629333496, -1.8421460390090942, -0.5586426258087158], [-0.3162652254104614, -0.5662983059883118, 0.9722009301185608], [0.17832966148853302, 0.0478472001850605, 0.2746966481208801], [-0.2788788080215454, 0.1233815848827362, -0.0365518294274807], [-0.41637420654296875, 1.2690929174423218, -0.4872934818267822], [-0.6484337449073792, 0.967147171497345, 0.4006699323654175], [-0.067814901471138, 0.20396406948566437, 0.3277159035205841], [-0.726881742477417, -0.25944334268569946, -0.8946431279182434], [-0.5413447618484497, -0.28311392664909363, 0.3656890392303467], [-0.3581068515777588, -1.1614768505096436, 0.11121049523353577], [0.5526580810546875, 2.756690502166748, 0.8954339623451233], [-0.28512969613075256, -0.6370890140533447, -0.156641885638237], [-0.7346274256706238, -0.7069042325019836, 0.8348860740661621], [-0.050959262996912, -0.03253885358572006, 0.49064722657203674], [-0.17247062921524048, -0.054200395941734314, 0.9374926090240479], [0.1231147050857544, 0.38322293758392334, -1.4316792488098145], [-0.03397558629512787, 0.591008186340332, -0.7676928639411926], [-0.06793728470802307, 0.47065430879592896, 0.011121563613414764], [-1.0551174879074097, 0.5676908493041992, 0.5892186760902405], [-1.5680726766586304, -1.1411471366882324, -0.44262105226516724], [0.5990572571754456, -0.044980935752391815, 0.06791157275438309], [0.40535858273506165, 1.0343332290649414, -0.1509108990430832], [0.10243737697601318, -2.10360050201416, -2.5704219341278076], [0.1711501032114029, -0.6151040196418762, -0.09270266443490982], [0.4036693572998047, 0.5850776433944702, 0.2483089119195938], [0.5959271788597107, -0.18507160246372223, -0.30084168910980225], [-0.1758362054824829, 0.3497214615345001, 0.4961128532886505], [0.13339552283287048, 0.577147364616394, 0.3247550129890442], [0.3714107573032379, 0.1740575134754181, -0.2628726661205292], [1.210026502609253, 0.03691846877336502, -0.2776883840560913], [0.056326184421777725, 0.7965611815452576, 0.45062491297721863], [0.4114850163459778, -0.05831364914774895, 0.6008755564689636], [0.29315152764320374, 0.10845787078142166, -0.33291003108024597], [-1.1433546543121338, 0.4743993878364563, 0.2751121520996094], [0.2658911347389221, -0.4096384346485138, 0.280849814414978], [0.5007902383804321, -0.031138116493821144, 0.035383522510528564], [0.051192205399274826, 0.35048970580101013, 0.025820046663284302], [0.5578898191452026, -0.26954108476638794, 0.4298318922519684], [-1.9620165824890137, -3.322808265686035, 1.850701093673706], [1.2420531511306763, -0.4175965189933777, 0.03902523219585419], [-0.15898673236370087, 0.23018109798431396, -0.4939197301864624]], "hash": "8705414412467273396410344710705810734931233184481602883926629794130164334031022932484831954616833397474308800815445162574594068158989680681467892093939787", "id": "MD_8705414412467273396410344"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902401834353464760254048 | 4902401834353464760254048683564261558164222705335235009092399111074542500089381979185133128373167336651230168440125274705770281709679366384662161948348722 | 2025-04-16T18:28:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.141602 | [
[
1.5395780801773071,
1.2948075532913208,
-1.9493569135665894
],
[
0.5016428232192993,
-1.2994998693466187,
-0.2359521985054016
],
[
-0.015558773651719093,
-0.08553237468004227,
0.08140163868665695
],
[
0.9034203290939331,
0.6862243413925171,
0.17329852283... | [] | 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, -2.5971171855926514], [2.9869558811187744, -0.20124949514865875, -0.35643717646598816], [-0.4963020980358124, 1.7638081312179565, -0.7349318265914917], [-0.23214490711688995, -0.6381344199180603, -0.3501117527484894], [0.009477600455284119, 0.25117775797843933, 0.001709783566184342], [0.7011598944664001, -0.015174650587141514, -1.3336888551712036], [-0.1660449206829071, 0.6267958879470825, -0.09771888703107834], [-0.7135412693023682, -0.366018146276474, 0.5115929841995239], [-0.14697299897670746, -0.7814487814903259, 0.8261509537696838], [0.0029629392083734274, 0.1524268239736557, 0.24157416820526123], [-0.24905556440353394, 0.5386322140693665, -1.4394655227661133], [0.10682316869497299, -1.0328105688095093, 0.1321870982646942], [-0.3438027799129486, -0.4812174439430237, -0.018604502081871033], [-3.22837233543396, -2.5171151161193848, 3.1855454444885254], [0.36607006192207336, -0.17797793447971344, 0.9683293700218201], [-1.2508751153945923, 2.0868277549743652, -1.3399015665054321], [0.1403832584619522, 0.6304432153701782, -0.3206119239330292], [-0.2541458308696747, -0.14986035227775574, -0.13329832255840302], [1.7129974365234375, -0.46488991379737854, 0.826896607875824], [0.12662528455257416, 1.9379504919052124, 0.12243901938199997], [-0.409269243478775, -0.08235397934913635, -0.08847320079803467], [0.5243610739707947, -0.20268315076828003, 0.418578177690506], [0.8069155216217041, 0.3301008641719818, 0.21969819068908691], [-0.8080776929855347, -0.6604068875312805, -0.13938002288341522], [1.2238008975982666, -0.09065297991037369, -0.46966856718063354], [0.3980422616004944, -0.3893899619579315, 0.1310300976037979], [-0.712451159954071, -0.9169207215309143, 1.0326871871948242], [-0.4544558525085449, -0.10031519085168839, 0.45470166206359863], [0.06148022040724754, 0.29428228735923767, 1.0867184400558472], [-0.5488277077674866, 0.676517903804779, -2.7100167274475098], [-1.0438693761825562, -0.08165669441223145, 0.8106518387794495], [0.36013391613960266, -0.22011831402778625, -0.10044528543949127], [-0.9615925550460815, -1.426897406578064, -0.4531733989715576], [0.6919923424720764, -0.6007449626922607, -0.7893688082695007], [1.8724465370178223, 1.0259920358657837, -0.09806393086910248], [-0.6944806575775146, -0.3122265338897705, 0.6182613372802734], [0.08395937085151672, 0.14642740786075592, -0.6983923316001892], [-0.8906270265579224, 2.3943865299224854, -1.2558141946792603], [-1.259796380996704, -0.115252785384655, -0.23630495369434357], [-0.17303422093391418, -0.060830242931842804, 0.10637733340263367], [2.225346803665161, 1.7451059818267822, 0.23599384725093842], [-0.4132935106754303, 0.9330317378044128, -0.1737062931060791], [0.28885623812675476, -0.5269629955291748, 0.9628729820251465], [0.7469388842582703, 0.05873119458556175, 1.9573227167129517], [3.022036552429199, 1.6061670780181885, -7.88916015625], [0.03050202503800392, -0.8370323777198792, 1.344321846961975], [-3.631699562072754, -2.803102970123291, 6.465249061584473], [-0.2896692156791687, -0.6921631097793579, 0.2950248420238495], [-1.9374768733978271, -2.2067196369171143, 1.27788507938385], [-0.16434697806835175, -0.02000523917376995, 0.9437845945358276], [0.0039070481434464455, -1.505432367324829, 0.6781850457191467], [-0.13024745881557465, -1.0192793607711792, -0.10458321869373322], [0.49677416682243347, -0.6275173425674438, 1.5378286838531494], [-0.9136322736740112, 1.5257846117019653, -1.4763047695159912], [-0.027207927778363228, -2.910256862640381, -1.1990184783935547], [-0.2567436695098877, 0.5486698150634766, -0.4744240641593933], [-0.2298874706029892, -0.07428842782974243, 0.6632900834083557], [-0.7968835830688477, 0.8152561783790588, -0.681797444820404], [0.649878740310669, 0.7138436436653137, 0.5151909589767456], [-1.8923124074935913, 0.3759729266166687, 1.1178380250930786]], "hash": "11556990828190629700331790824120294486527958808118173152882362609931517368523021358829006096466758413486708584371811973757889148329128338226280648249711436", "id": "MD_1155699082819062970033179"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4902047547271703196964645 | 490204754727170319696464541669742187211970820297500822905494544702129549096315828725194594166959966724046102722800049689099828702949404181451589831435528 | 2025-04-16T21:43:16 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.56543 | [
[
-0.3850077986717224,
-1.3772766590118408,
0.17961418628692627
],
[
0.4288384020328522,
-0.7113723158836365,
0.4689553380012512
],
[
-0.7016910910606384,
0.7446871399879456,
-0.30047711730003357
],
[
2.3809022903442383,
2.489631175994873,
-1.8716139793395... | [] | 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, 1.527277946472168], [-0.4260852634906769, 0.26628196239471436, 0.16314421594142914], [-0.057299092411994934, -0.24803535640239716, -0.3756299316883087], [0.1719764620065689, 0.13532383739948273, 0.24414733052253723], [-0.17050012946128845, -0.992911696434021, 0.10135185718536377], [-0.9517848491668701, 0.01622520387172699, 1.246817946434021], [-1.488924264907837, 0.7283390164375305, -2.0567405223846436], [0.7476556897163391, -0.16882839798927307, 1.2672864198684692], [-0.06512604653835297, -0.9602674245834351, -0.20075584948062897], [-0.24033695459365845, 0.22087730467319489, -0.8011105060577393], [-0.06747088581323624, 0.29335516691207886, -0.7033653855323792], [0.05290713161230087, 0.40097177028656006, -2.203913688659668], [-2.7149887084960938, -1.7701952457427979, 0.4290662109851837], [0.5458986759185791, 0.2529749572277069, -0.3513222336769104], [-3.6512210369110107, -0.6751480102539062, 0.8565465807914734], [-1.6488397121429443, -1.3303807973861694, -1.6897300481796265], [0.09665702283382416, 0.8309419751167297, 0.8106322884559631], [-0.292538046836853, -0.21310947835445404, -0.8515807390213013], [3.721139669418335, -1.1265817880630493, -0.9110709428787231], [3.0152175426483154, 1.8353573083877563, -0.250146746635437], [5.129141807556152, -3.2500686645507812, 0.6189411282539368], [0.6616877913475037, 0.13590388000011444, -0.06186588481068611], [-3.4275505542755127, -1.4990261793136597, 0.953593373298645], [-0.23126403987407684, 0.8749911189079285, -0.8773617148399353], [-0.8608660101890564, -0.6402406692504883, -1.3224027156829834], [0.7094017863273621, -0.3220388889312744, -0.281643271446228], [-6.231406211853027, 1.9589343070983887, 3.402623176574707], [-0.943202018737793, -0.7202610969543457, 0.245326429605484], [1.6125609874725342, 2.8855223655700684, -4.600459575653076], [0.737643837928772, -0.23729893565177917, 0.9483221173286438], [-0.3413926064968109, 0.3178104758262634, -1.7746704816818237], [0.5655650496482849, 0.1606600135564804, 0.5370530486106873], [0.4083307683467865, -1.9128364324569702, -0.04863036051392555], [-0.032224662601947784, -0.08357781916856766, 0.9204132556915283], [-1.064347743988037, 0.0826861634850502, 0.46148523688316345], [0.10197868943214417, -1.782332420349121, 2.0035970211029053], [0.09318295121192932, 0.6795060634613037, 0.4735961854457855], [0.1493944674730301, -0.911729633808136, -1.3680968284606934], [-0.03551516309380531, 1.3290458917617798, -0.12380941212177277], [-0.15540672838687897, 1.2075273990631104, -0.6489006876945496], [0.285789430141449, -0.026685994118452072, -0.035396378487348557], [1.6257275342941284, 0.5124285817146301, 2.0624947547912598], [2.9820055961608887, 1.2703368663787842, -1.1004481315612793], [-0.9652044773101807, -0.3975532352924347, -0.03288440778851509], [3.024432420730591, 1.5667644739151, 1.0766087770462036], [-2.2661795616149902, -0.41476163268089294, 1.1999796628952026], [-0.09274483472108841, -0.05814601108431816, 0.08026624470949173], [-0.4655229151248932, 0.1859334409236908, 1.8400989770889282], [-0.32769685983657837, 0.5641401410102844, 0.7092089653015137], [-1.110878586769104, 0.2897684574127197, 0.3889564871788025], [-1.2226969003677368, -0.7143738269805908, -0.47854503989219666], [1.2720907926559448, 0.549506425857544, 0.1352199763059616], [0.2980618178844452, 0.5782395601272583, 0.5047090649604797], [-0.6324682235717773, 0.7077475786209106, 0.08958083391189575], [0.7937489151954651, -0.4177384376525879, 0.8235633969306946], [1.6610653400421143, -0.6896315813064575, 1.414557695388794], [-0.5548636317253113, 0.5033330321311951, 1.3121172189712524], [0.07573801279067993, -0.05272046849131584, -4.153609752655029], [-0.016596470028162003, 0.063779816031456, 0.1319994032382965], [-0.11407110840082169, 0.11073124408721924, -0.15320637822151184]], "hash": "12351207383926381259439915802169069568630416026982578491567271070451368344310004315864998940069314042147240205426368255720283650591653177027536378675188322", "id": "MD_1235120738392638125943991"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4908740861758719147142643 | 4908740861758719147142643054230497950893761781691044034908735970621853657342905563301046032014358385170836666816676265723992502145236913678306439497797348 | 2025-04-16T21:21:56 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.103516 | [
[
-0.25628653168678284,
-1.9190796613693237,
0.1268448531627655
],
[
0.5363655686378479,
-1.4893263578414917,
0.5574141144752502
],
[
-0.49482372403144836,
-0.24236144125461578,
0.6913197636604309
],
[
-0.0007271079812198877,
-1.2898627519607544,
1.8914093... | [] | null | null | null | null | null | null | 6.279642 | 1.53851 | null | CO_6678399123752043112069691 | 6678399123752043112069691029772503136488598917532162445911269028117148733488563382502724679866466764937351597302193642163868478076494724362659542154321842 | 13372784940609163324061613718774275733328113130443788397342300176418851034936055211424949443551673664953123261610143363585218234485226948203014321340029571 | [
[
12.329000473022461,
0,
0
],
[
0,
11.812999725341797,
0
],
[
0,
0,
12.284000396728516
]
] | [
[
11.572199821472168,
3.5333399772644043,
3.5992701053619385
],
[
1.126289963722229,
6.907680034637451,
0.8671759963035583
],
[
9.98013973236084,
4.17257022857666,
5.509860038757324
],
[
6.079110145568848,
9.044380187988281,
7.01432991027832
],
[
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.025_set.000_177"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3991/MD_6599016656048230551783991.json | null | {"dipole": [[-0.25628653168678284, -1.9190796613693237, 0.1268448531627655], [0.5363655686378479, -1.4893263578414917, 0.5574141144752502], [-0.49482372403144836, -0.24236144125461578, 0.6913197636604309], [-0.0007271079812198877, -1.2898627519607544, 1.8914093971252441], [-0.016458660364151, 0.45094937086105347, 0.2666398584842682], [-0.44739046692848206, -3.442460298538208, 1.7512611150741577], [-0.3665328621864319, -0.27784472703933716, -1.256622076034546], [-0.32739347219467163, 0.4583207368850708, 0.19224189221858978], [0.39214619994163513, -1.6147654056549072, 0.026694735512137413], [0.24604582786560059, 0.03900311887264252, 0.43424904346466064], [1.0379440784454346, 0.14451143145561218, 0.16092483699321747], [-1.1051573753356934, 0.07338391244411469, -0.9041171073913574], [0.36946648359298706, 1.5753015279769897, 2.1847188472747803], [-0.36681362986564636, 0.11196640133857727, -0.480869323015213], [0.9303449392318726, 0.4992887079715729, 0.914785623550415], [-0.09365808963775635, -0.10734715312719345, 0.014782300218939781], [-0.2632927894592285, 0.12419096380472183, -0.040559154003858566], [-0.20109832286834717, 0.48326557874679565, 0.17602337896823883], [-0.21315370500087738, 0.5690000653266907, 0.02323557436466217], [-0.3596592843532562, 0.8808903098106384, -0.36829355359077454], [-0.6304874420166016, 0.038199909031391144, 0.1565498411655426], [0.9595814943313599, 0.9664437174797058, -1.2124731540679932], [0.8756529688835144, 0.6058110594749451, -0.14405891299247742], [0.5645464062690735, -0.9604901075363159, 0.6950761675834656], [1.4480329751968384, -0.3307914435863495, 1.5650557279586792], [0.27037155628204346, -0.20557048916816711, -0.28289538621902466], [-1.7177844047546387, 3.085789680480957, -0.36352261900901794], [-0.07798618823289871, 1.3215583562850952, -0.700481653213501], [-0.06973346322774887, 1.161320447921753, -1.9858671426773071], [-1.2208929061889648, -0.7203516364097595, 0.2948741614818573], [-0.3826428949832916, -0.6496617197990417, 0.5216984152793884], [-0.3092311918735504, -0.008273810148239136, -0.657990038394928], [0.1251031905412674, 0.6364292502403259, -1.2218741178512573], [-2.049365758895874, 0.9068434834480286, 0.27553844451904297], [-0.019839147105813026, -0.08615920692682266, -0.14753401279449463], [2.5726006031036377, 1.4954934120178223, -1.907426357269287], [0.555644690990448, -0.2048320770263672, -0.08906763792037964], [-0.6321550607681274, -0.4813629686832428, -0.17778818309307098], [-2.3670809268951416, 0.27440354228019714, -1.134650468826294], [0.2921338975429535, 0.6415205597877502, -0.12400636076927185], [-0.9670376777648926, -1.7038500308990479, -1.006077766418457], [0.797903299331665, -0.2910689413547516, 1.101334571838379], [0.3271276354789734, -0.3310449719429016, 0.11654142290353775], [-0.7278556227684021, 0.3424369990825653, -0.4621475636959076], [0.060150958597660065, -0.90714430809021, -1.8855313062667847], [0.802958607673645, -0.46267977356910706, 0.7733677625656128], [-0.7698623538017273, 0.791278600692749, 0.22609561681747437], [0.7190172076225281, -0.7237305641174316, -1.1706762313842773], [1.280023217201233, -1.264270544052124, -1.7216657400131226], [-0.3861822783946991, -0.9427047371864319, -0.9263021349906921], [-0.2433847337961197, 1.8389558792114258, 0.4361388087272644], [-1.6814500093460083, -5.485146522521973, -0.49145349860191345], [0.08484846353530884, -0.3964759409427643, -0.4746071398258209], [0.6503728628158569, 1.8252569437026978, 2.081942558288574], [-0.08301269263029099, 3.624913454055786, -0.5939212441444397], [0.16484731435775757, 0.14781425893306732, 0.07171732187271118], [0.4414861798286438, 1.2469593286514282, 0.5120886564254761], [-0.5463686585426331, -0.30517810583114624, -0.2879645824432373], [0.5751444697380066, -0.6046098470687866, -0.4099176526069641], [3.8831777572631836, 2.844416618347168, 4.0328803062438965], [-0.13904063403606415, -0.7066779732704163, -0.6443580389022827], [-0.8240411281585693, -0.819486677646637, -0.5484929084777832], [-0.18068118393421173, -0.4833555817604065, 0.8507528305053711], [-0.42522650957107544, 0.2539982497692108, 0.6997185349464417]], "hash": "6599016656048230551783991018706257138771308502225623398336327702150200970577403033669210192334566350357221369857542905061709668747567827298431458115434391", "id": "MD_6599016656048230551783991"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4909299825593449379352406 | 4909299825593449379352406715083721779605350957419650333866000846604200992451409582153130803248301179122793824836012247601751722287350486214626470561274085 | 2025-04-16T15:43:59 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,488.49707 | [
[
0.3429394066333771,
0.7830711007118225,
0.10142693668603897
],
[
1.6700791120529175,
-0.7445411086082458,
-0.10388748347759247
],
[
-0.39458513259887695,
0.6678754091262817,
0.7272468209266663
],
[
0.6690740585327148,
1.6812294721603394,
-3.4642591476440... | [] | null | null | null | null | null | null | 5.340948 | 1.924387 | null | CO_5914135641684573685808711 | 5914135641684573685808711378604678443314225629876670233568099095460854315351709065012074642621286590800487400353316481218142981553230059650033365120997068 | 11400734158935731494908300432972051948433597787661857558513762834924108625101643087884153122856265094513333476755538558243017383406456949313788954371958577 | [
[
11.711999893188477,
0,
0
],
[
0,
12.053000450134277,
0
],
[
0,
0,
11.718999862670898
]
] | [
[
4.3875298500061035,
6.778759956359863,
9.979909896850586
],
[
8.542770385742188,
9.050370216369629,
6.031789779663086
],
[
-0.08017600327730179,
0.3495430052280426,
8.872220039367676
],
[
6.513969898223877,
2.9108099937438965,
11.178299903869629
],
[... | [
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_176"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1163/MD_9945354316514110386891163.json | null | {"dipole": [[0.3429394066333771, 0.7830711007118225, 0.10142693668603897], [1.6700791120529175, -0.7445411086082458, -0.10388748347759247], [-0.39458513259887695, 0.6678754091262817, 0.7272468209266663], [0.6690740585327148, 1.6812294721603394, -3.464259147644043], [0.6021029949188232, -0.6926500201225281, -0.8872913122177124], [2.054159641265869, 0.9727084636688232, -0.3803345561027527], [-0.7801534533500671, -1.3193461894989014, -0.9305372834205627], [0.530178427696228, -1.8544467687606812, 3.4787914752960205], [0.7359412312507629, -0.8093791604042053, -0.8887974619865417], [0.1911337524652481, 0.03219586983323097, 0.08343590050935745], [0.26452022790908813, 0.14567922055721283, 0.5800907611846924], [-1.8986737728118896, -1.4081248044967651, 1.400159478187561], [0.907987117767334, 1.43783700466156, -1.69912588596344], [-0.058174293488264084, -0.4516127407550812, 0.7494714260101318], [-0.35178759694099426, 0.1552509218454361, 0.10178431868553162], [0.9364163279533386, 0.6185760498046875, -0.3478255271911621], [0.8285359144210815, 0.9929173588752747, 0.7354522347450256], [-2.3900578022003174, 2.2669026851654053, 0.21391475200653076], [0.3350929021835327, 0.9745087623596191, 0.5203604102134705], [-0.22293418645858765, -0.2211858332157135, 2.370163679122925], [1.4691663980484009, 1.7689801454544067, 0.4300869405269623], [-0.3346753418445587, -0.08986056596040726, -0.08240900188684464], [-0.30975520610809326, -0.9225879311561584, -0.2173178642988205], [-1.0264456272125244, 1.33975350856781, 0.4532114267349243], [-2.4073705673217773, 1.8175565004348755, -1.6526387929916382], [-1.219699501991272, -0.1381073147058487, -0.4080078601837158], [1.0306626558303833, 1.5730620622634888, -1.0600616931915283], [-0.20895664393901825, -0.5998147130012512, -0.15224787592887878], [-2.058375835418701, -1.8804930448532104, -0.2527404725551605], [-1.5195579528808594, 0.13284479081630707, -0.44086602330207825], [0.11075489968061447, -1.5963897705078125, -0.36783745884895325], [0.3081204891204834, -3.2075603008270264, -0.42523422837257385], [0.525734007358551, 2.514890193939209, -0.646433413028717], [1.764546513557434, -0.0225722286850214, 2.7149269580841064], [-2.511526107788086, 1.8763298988342285, 2.886336326599121], [-0.8175578117370605, -1.2730493545532227, 1.8894877433776855], [0.8583807945251465, 0.5227705836296082, 0.5216475129127502], [2.633700370788574, -1.3279290199279785, 0.5092373490333557], [1.526261806488037, 1.6498799324035645, -0.10727105289697647], [0.004950401838868856, -1.382326364517212, 0.3149411082267761], [2.489927291870117, 0.14185187220573425, -1.7829443216323853], [-0.45876604318618774, -0.7321745753288269, 0.005162260960787535], [0.450834184885025, 0.30713215470314026, -0.22002215683460236], [4.07049560546875, 1.0862895250320435, -3.2827978134155273], [-1.9293038845062256, 0.53471440076828, -0.057392679154872894], [-0.7268858551979065, -1.5468177795410156, -1.0914841890335083], [-2.9461982250213623, -3.1704483032226562, -1.649530291557312], [-0.584018886089325, -1.3885247707366943, -0.6465480923652649], [-0.7969751358032227, -1.1398615837097168, 0.8326769471168518], [-2.5701375007629395, -0.6973176002502441, 2.2429511547088623], [-0.5960254073143005, -0.3980216681957245, -0.05314572900533676], [-0.26730063557624817, 1.3814691305160522, -0.6853398680686951], [-0.9683396816253662, 0.6720585823059082, -2.37261700630188], [0.8682944178581238, -0.19084115326404572, -0.980355978012085], [0.4819028973579407, -0.3673047125339508, 0.3890557289123535], [-0.35124972462654114, -0.6053168773651123, -0.06903103739023209], [0.023114731535315514, 1.6273926496505737, 0.0787636861205101], [-0.03917178511619568, 0.23374104499816895, 0.8878266215324402], [-0.3172227144241333, 0.542577862739563, -0.411593496799469], [1.525667428970337, -1.4384679794311523, -0.9043937921524048], [0.1936493217945099, 0.0003537838056217879, 2.3759846687316895], [-0.5544326901435852, 1.535140872001648, 1.43309485912323], [1.3086817264556885, -0.12009931355714798, 0.4777485132217407], [-0.09494826942682266, -0.24996572732925415, -0.7826988101005554]], "hash": "9945354316514110386891163011182491534064402319527128564348856674368628549745270485992125982353715632202519161835155320909820277082523036425918563366732609", "id": "MD_9945354316514110386891163"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912277337305332280510249 | 4912277337305332280510249838881405539751883056906513029212951871073286051506262937027425473981662314550852248720979358570577138415124499818574403746928530 | 2025-04-16T21:43:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.151367 | [
[
-0.37648406624794006,
-0.7818076610565186,
-0.36405742168426514
],
[
-0.7864660024642944,
0.2514333128929138,
-0.41092449426651
],
[
-0.5179348587989807,
-0.25529974699020386,
0.14826832711696625
],
[
-0.524106502532959,
-0.4050423502922058,
-2.213456630... | [] | null | null | null | null | null | null | 3.877444 | 1.334531 | null | CO_1245480481841906528532081 | 12454804818419065285320812167437042236121939025246321670743451924691763339046916562116870735218179184633369911089317773626613888789515903562664400995104013 | 13200169137272171512393327751894505469060478282227271986526025001809526936042308021771834742157800968789330524418116232437268020448874202688787050568497672 | [
[
12.340999603271484,
0,
0
],
[
0,
12.390999794006348,
0
],
[
0,
0,
12.12399959564209
]
] | [
[
9.215250015258789,
11.366900444030762,
8.85912036895752
],
[
10.78279972076416,
1.4271800518035889,
2.0203399658203125
],
[
6.341939926147461,
12.072699546813965,
7.687399864196777
],
[
11.600299835205078,
5.186130046844482,
3.412029981613159
],
[
... | [
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_76"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8410/MD_5294029326843240537908410.json | null | {"dipole": [[-0.37648406624794006, -0.7818076610565186, -0.36405742168426514], [-0.7864660024642944, 0.2514333128929138, -0.41092449426651], [-0.5179348587989807, -0.25529974699020386, 0.14826832711696625], [-0.524106502532959, -0.4050423502922058, -2.213456630706787], [-0.19661945104599, 0.8062922954559326, 0.17776042222976685], [-0.17707084119319916, -0.9416917562484741, -0.3083750307559967], [-0.14578668773174286, 0.1896466314792633, 0.12686388194561005], [0.8480100035667419, 0.2667200565338135, -0.665944516658783], [0.44388604164123535, 1.6739357709884644, 1.3521004915237427], [-0.6664181351661682, -0.45610135793685913, 2.693449020385742], [0.16626295447349548, -0.3204936683177948, -0.08080360293388367], [-0.35946953296661377, -0.2666948735713959, 0.9924951791763306], [-0.3646261394023895, 0.5436422824859619, -0.42847999930381775], [1.4219326972961426, 0.9899970889091492, -2.4207212924957275], [1.0447323322296143, -0.05019873380661011, 0.19310681521892548], [0.9818410277366638, -0.5911331176757812, -0.32311877608299255], [0.726378321647644, 0.16907523572444916, 0.488798588514328], [-0.2995016276836395, 0.20469427108764648, 0.5122393369674683], [0.07429254055023193, 0.45501944422721863, -0.8191797137260437], [-1.0688467025756836, 1.1682789325714111, 0.6805350184440613], [0.6206098198890686, 0.2476162612438202, 1.510850191116333], [1.3253872394561768, 0.8321179747581482, -0.37417367100715637], [1.4001559019088745, 1.4271509647369385, 1.1470699310302734], [-1.3279470205307007, 0.20427465438842773, 0.7307398915290833], [0.40948519110679626, 0.3813079595565796, -0.37354785203933716], [-1.1535614728927612, 0.9877381324768066, 0.11613621562719345], [0.17006149888038635, 0.1607859879732132, 0.06417113542556763], [2.315908432006836, -0.8651356101036072, -0.13159111142158508], [-0.4645248055458069, 3.221268892288208, 0.603423535823822], [-0.110482357442379, 0.3733673691749573, -0.09436000138521194], [2.3817567825317383, 1.053218960762024, 1.354957938194275], [-0.31328222155570984, -3.1676747798919678, -0.6724637746810913], [-0.12741719186306, 0.28972887992858887, 0.03797982260584831], [-0.9069412350654602, -0.797853410243988, -0.009331047534942627], [-0.06640182435512543, -1.9455022811889648, -0.7823208570480347], [0.06878112256526947, -0.7335686683654785, -0.5175676941871643], [1.338134765625, 0.7416912913322449, -1.1573795080184937], [0.03376423940062523, -1.348526120185852, -0.27426111698150635], [-0.46544063091278076, -0.14262422919273376, -0.15821026265621185], [0.540255606174469, 0.31506863236427307, 0.09052751213312149], [-1.267947793006897, -1.406701922416687, 1.7567062377929688], [-0.4339081048965454, -1.2053301334381104, 0.7414907217025757], [-0.447125643491745, 0.16369031369686127, -0.4121575951576233], [0.037249114364385605, 0.4920099079608917, 0.29188448190689087], [0.1688602864742279, 0.6481915712356567, 0.21639689803123474], [-0.6453762054443359, 0.026674166321754456, 1.9042927026748657], [-0.5196688175201416, -0.717743992805481, -0.06957970559597015], [0.5408952832221985, 0.36422401666641235, -0.41933202743530273], [-0.27527979016304016, 0.7286619544029236, 0.2932291626930237], [-0.6798701286315918, 0.9610300064086914, -0.9846862554550171], [0.2757914364337921, 0.9793666005134583, -0.41251087188720703], [-1.571956992149353, -2.3876683712005615, -2.6196486949920654], [0.9484665989875793, -0.16898678243160248, 0.15789298713207245], [0.3900887966156006, -0.6446279883384705, 0.8087661862373352], [-0.10227694362401962, -0.21096518635749817, -1.183286428451538], [0.004992053844034672, 0.32743513584136963, -0.4246053397655487], [0.1860455423593521, -0.2498382031917572, -0.06946297734975815], [0.699068009853363, -0.07425294816493988, -0.27725130319595337], [0.1466829776763916, -0.8242339491844177, -1.2496949434280396], [0.5473312735557556, -0.5031576752662659, 0.04518919438123703], [-0.10055738687515259, 0.7193843722343445, -0.7471548914909363], [-2.223830461502075, -0.3350147306919098, 1.324713110923767], [-1.1165478229522705, -0.24217785894870758, 0.14741265773773193], [-0.45397093892097473, -0.32418474555015564, 0.7390759587287903]], "hash": "5294029326843240537908410047027505706252789665461054651056104501470394065423120885261625618554671385676660774041966231281408183390347819938077634754759355", "id": "MD_5294029326843240537908410"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4912611538162552535048864 | 4912611538162552535048864926330221102439938237349221720088067696383827997416680816354870642237895612877602155536942668337243857640039380236909136305124203 | 2025-04-16T18:16:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.208984 | [
[
-2.041572093963623,
-1.8678386211395264,
-1.0345326662063599
],
[
-1.154962182044983,
1.1070172786712646,
0.21675942838191986
],
[
-0.2003742903470993,
0.6609262228012085,
0.11100223660469055
],
[
0.5508829951286316,
-0.35445278882980347,
-1.770568609237... | [] | null | null | null | null | null | null | 4.381982 | 1.399952 | null | CO_1014172164498187102565455 | 10141721644981871025654557519606657328107924696684332383467475157458467677942770382496972756057295295765382147340950640927467583591546363658022534724536708 | 6059440253752679483862963424917715989777823893300274891932560268787536705861790120809481232236820368229479804841000339670392511177299495406317503854300919 | [
[
11.946000099182129,
0,
0
],
[
0,
11.954999923706055,
0
],
[
0,
0,
11.972000122070312
]
] | [
[
0.660336971282959,
7.502429962158203,
5.184939861297607
],
[
6.266819953918457,
5.410620212554932,
10.040300369262695
],
[
7.949079990386963,
7.134429931640625,
8.78361988067627
],
[
5.433199882507324,
6.200210094451904,
4.089950084686279
],
[
0.... | [
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_66"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3331/MD_7229401323146322310413331.json | null | {"dipole": [[-2.041572093963623, -1.8678386211395264, -1.0345326662063599], [-1.154962182044983, 1.1070172786712646, 0.21675942838191986], [-0.2003742903470993, 0.6609262228012085, 0.11100223660469055], [0.5508829951286316, -0.35445278882980347, -1.770568609237671], [-0.0638296902179718, 0.6420044302940369, 0.9948035478591919], [0.9386902451515198, -0.17455270886421204, 1.4289703369140625], [0.7430904507637024, -0.06256933510303497, 0.44192224740982056], [-0.13915376365184784, 0.14833053946495056, 0.0125706372782588], [-0.8943263292312622, -0.3214711844921112, 0.24700330197811127], [0.727665901184082, -1.6789761781692505, -0.5357896089553833], [-0.5533507466316223, -0.6430966854095459, 0.31281790137290955], [-1.3606704473495483, 0.09171690791845322, 0.36208125948905945], [-1.0507038831710815, -3.025388240814209, 0.8240349888801575], [-0.11546258628368378, 1.3784877061843872, 1.3012810945510864], [1.1320356130599976, 0.8769137859344482, 0.7947130799293518], [1.4578278064727783, -1.001922369003296, -0.8401023149490356], [0.484152615070343, 0.34899279475212097, 0.045678216964006424], [-1.2552069425582886, 0.955467700958252, -4.088191032409668], [0.23542563617229462, -0.2634522020816803, -0.3829210698604584], [-1.552935004234314, 0.31122586131095886, 1.0035313367843628], [2.2418713569641113, 0.7103598117828369, -1.3024375438690186], [-2.15535569190979, -0.40973201394081116, 0.1874323934316635], [1.3422428369522095, 0.9739421010017395, 0.3448445796966553], [0.43586111068725586, -1.079181432723999, -1.1110368967056274], [1.3003395795822144, 0.6678481698036194, -0.35713136196136475], [-0.6484008431434631, -0.5273815989494324, -1.264442801475525], [-0.07311908900737762, 0.2542496919631958, -0.47166886925697327], [0.228382870554924, 0.08751572668552399, -0.0332767590880394], [0.15728415548801422, -0.12860864400863647, -0.4810004234313965], [0.5173054337501526, -0.1309807300567627, -0.7101001143455505], [0.3286347985267639, 0.05728623643517494, -0.2075512707233429], [-0.6494195461273193, -0.13766714930534363, -0.7875319719314575], [-0.445196270942688, -0.9152361154556274, -0.7979207634925842], [-0.5576249957084656, -0.13050559163093567, -0.270966500043869], [-0.8992525935173035, -0.6993549466133118, -0.16869676113128662], [-0.12952961027622223, -0.48996639251708984, -0.24931421875953674], [-0.6424389481544495, -0.3677361309528351, 0.17730018496513367], [-0.7219570279121399, 0.24561594426631927, 1.3398913145065308], [0.06538212299346924, -1.404522180557251, -0.6920725703239441], [0.29142990708351135, 0.1380486935377121, -0.0033408913295716047], [0.24143430590629578, 0.41288676857948303, 0.6425042748451233], [0.31254842877388, 0.547542154788971, 1.0315054655075073], [3.3112711906433105, 1.7883878946304321, 0.10546613484621048], [-0.30942147970199585, -0.08978035300970078, -0.22616760432720184], [0.4867550730705261, -0.16938838362693787, 0.3819810748100281], [0.35460758209228516, 0.55567866563797, -0.7849212884902954], [0.7610480785369873, 0.4904564321041107, 0.1032426506280899], [-0.1299862265586853, -0.45113295316696167, 0.30555400252342224], [-0.219009131193161, -0.19826959073543549, -0.134886234998703], [3.467524528503418, 0.500078022480011, 1.48308527469635], [-1.3812181949615479, 0.6938877701759338, 0.5988485217094421], [0.6478784084320068, 0.7679951786994934, -0.2294190227985382], [-0.41669613122940063, -0.22606578469276428, 0.7809129357337952], [1.2094495296478271, -1.3687026500701904, -1.9038617610931396], [2.1331450939178467, 0.01205641683191061, 3.2597813606262207], [-1.3387837409973145, -0.820694088935852, -0.1709788739681244], [-0.6019204258918762, 0.7250829935073853, -0.20071573555469513], [-0.9039648771286011, 0.18363898992538452, -0.04467548802495003], [-1.2766000032424927, 1.5816110372543335, -0.03698737546801567], [-0.7629707455635071, 0.38793060183525085, 0.6443009972572327], [-0.7598993182182312, -0.2853986322879791, -0.1943759173154831], [0.004220723174512386, 0.4349936246871948, -0.13495823740959167], [0.3997499644756317, 0.5181724429130554, 0.10608628392219543], [-1.101956844329834, 0.16777940094470978, 2.032329559326172]], "hash": "7229401323146322310413331277184649588073128600429899141107618650034409996986794877551675954302204135605379865840458297997805328247304007966953227829077877", "id": "MD_7229401323146322310413331"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4915612829549251299741992 | 4915612829549251299741992560998583306297873926136465257255186674533316407118216513846872571464302079189837087315466188808587794078050612526200237897462553 | 2025-04-16T17:18:32 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.845703 | [
[
2.4694135189056396,
5.237583637237549,
-1.8067013025283813
],
[
0.20873191952705383,
0.13696831464767456,
-0.5203043818473816
],
[
-0.337895929813385,
0.20854012668132782,
-0.017456762492656708
],
[
0.8387231826782227,
-2.223933696746826,
-1.404547929763... | [] | null | null | null | null | null | null | 9.690493 | 1.924122 | null | CO_1308945926839022222988551 | 13089459268390222229885518483450059171577542788986029764507080686943047728043141371193868794641686055297494862107774523869518371506142758440094020577321337 | 2628694135420247248639375154586713792029664148436582703079419950467822034286510052265643741600774179078270264771964446223436862775183017740985372198130092 | [
[
11.78499984741211,
0,
0
],
[
0,
12.288999557495117,
0
],
[
0,
0,
11.782999992370605
]
] | [
[
6.41411018371582,
4.507430076599121,
8.109560012817383
],
[
8.008810043334961,
7.961540222167969,
8.49822998046875
],
[
7.533370018005371,
0.5362280011177063,
1.0268199443817139
],
[
5.361820220947266,
7.779809951782227,
3.3315000534057617
],
[
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_47"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9406/MD_8749830085122674984809406.json | null | {"dipole": [[2.4694135189056396, 5.237583637237549, -1.8067013025283813], [0.20873191952705383, 0.13696831464767456, -0.5203043818473816], [-0.337895929813385, 0.20854012668132782, -0.017456762492656708], [0.8387231826782227, -2.223933696746826, -1.404547929763794], [-0.03715912625193596, -1.5980994701385498, -7.382987022399902], [-1.869314432144165, 0.972442626953125, 0.3572465479373932], [-0.46522876620292664, 0.8320578336715698, 0.017408939078450203], [-1.5110660791397095, -0.006578938569873571, 1.2682552337646484], [-0.2989298105239868, -0.8705955743789673, 0.13732314109802246], [0.9253451824188232, 0.010331721045076847, 0.8603204488754272], [0.7201248407363892, 1.0078322887420654, 1.2471551895141602], [0.439864844083786, -0.009076508693397045, 0.39785557985305786], [-0.18187521398067474, 0.6283760666847229, -0.0858943834900856], [0.3200642764568329, -0.8535419702529907, 0.7100620865821838], [1.2189404964447021, -0.8899071216583252, -2.150306224822998], [3.6620099544525146, 3.034759998321533, 1.7849626541137695], [-1.1950435638427734, 1.207358717918396, -1.0230404138565063], [0.8790138959884644, -0.5162667036056519, -0.6409374475479126], [0.408017098903656, -0.3395038843154907, 0.13005873560905457], [-2.692622184753418, 0.02656823769211769, -0.46943971514701843], [2.3298981189727783, 0.4723157584667206, 0.7341481447219849], [-0.3650411069393158, 0.008626051247119904, -1.4552197456359863], [0.7505394816398621, -2.1234567165374756, 1.7097995281219482], [1.915332555770874, 1.0872032642364502, -0.2662927508354187], [0.36755821108818054, 1.4638668298721313, -0.19937670230865479], [-1.964125394821167, 1.8133291006088257, -1.7535134553909302], [1.3047237396240234, 0.3491074740886688, -0.586340069770813], [1.7919632196426392, -1.5910228490829468, 0.34319445490837097], [-0.5305543541908264, -0.12352608144283295, -0.38522839546203613], [0.3582492768764496, 0.1501539647579193, -1.3021783828735352], [-0.3243786096572876, -1.5982095003128052, 1.049923300743103], [0.007756504230201244, 0.9485236406326294, 0.056976161897182465], [1.3632348775863647, -0.9334832429885864, -2.740741014480591], [0.240306094288826, -0.32187384366989136, 2.3200879096984863], [0.45445945858955383, 0.07658030837774277, 1.9189916849136353], [0.6226059794425964, 0.34797772765159607, -0.18640446662902832], [-1.7164134979248047, -0.7258867025375366, 1.044012427330017], [-5.730199337005615, -0.43813449144363403, -1.221200942993164], [-0.20461148023605347, 0.5433224439620972, -0.07309646159410477], [-1.3190494775772095, -1.0735933780670166, 1.2751566171646118], [-1.0890626907348633, 0.13951216638088226, 0.18859915435314178], [-0.47612664103507996, 0.0853179469704628, -0.5799987316131592], [0.24771755933761597, 0.3002966344356537, -0.6796618700027466], [0.15766724944114685, -0.44630905985832214, -0.46269676089286804], [-0.45892390608787537, -0.18877553939819336, -1.348048448562622], [-1.6398274898529053, 1.9125845432281494, 1.6725869178771973], [-1.0623778104782104, -0.022357799112796783, -0.044391125440597534], [3.0289502143859863, -1.0927414894104004, 0.411300927400589], [0.48636582493782043, 1.009265422821045, -0.45403778553009033], [0.6382511854171753, -0.10305598378181458, 2.2289397716522217], [0.43820494413375854, -0.1807747781276703, 0.06548445671796799], [-4.599259853363037, -3.816056966781616, 7.6282477378845215], [-0.0699329748749733, -0.06284958869218826, -0.7313328385353088], [-2.4716060161590576, -0.06117323040962219, -0.13879843056201935], [0.3984798491001129, 0.30467212200164795, -0.35620319843292236], [0.8458908796310425, -0.05175939202308655, 0.5842528343200684], [-0.044544875621795654, -0.789280354976654, -0.19110649824142456], [0.7795836925506592, -0.3339605927467346, -0.2152285873889923], [-0.15300120413303375, -0.135078564286232, 0.3722309470176697], [-0.5637739896774292, 0.7209368348121643, 0.2471308410167694], [1.483719825744629, -1.5629987716674805, 0.1985483020544052], [0.01582205481827259, -0.6422739028930664, -0.6270354986190796], [1.1629613637924194, 0.5421520471572876, -0.025963513180613518], [0.09194264560937881, 0.14836756885051727, 0.565855085849762]], "hash": "874983008512267498480940669264305847596964678591162459087712695623431036250058522539958694438265605079038626323693638817889681432781308719121328075933784", "id": "MD_8749830085122674984809406"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4917389104451215451364980 | 4917389104451215451364980924045643589460228368837309828437754027628578067189128320478669746823344445310492341317254360504449319328540515080182891596847046 | 2025-04-16T16:26:23 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.458008 | [
[
-0.6720781326293945,
-1.7929813861846924,
-0.5328524112701416
],
[
0.7566900849342346,
-0.9407224059104919,
1.258679986000061
],
[
0.029964664950966835,
1.2546530961990356,
-2.6054906845092773
],
[
0.4316568672657013,
-0.3332802653312683,
-0.377990722656... | [] | null | null | null | null | null | null | 5.966935 | 1.773339 | null | CO_8287775349273582844277797 | 8287775349273582844277797813415649579226921780959679531857584698722966535363723802159142262412577997160029757533493980565286467213555571712408347705760935 | 9112572099557320509829538599635890114410019634337532421324449770666445557288382862543985059744599527938718616721586698912445795213491412876524628060877173 | [
[
11.878000259399414,
0,
0
],
[
0,
12.138999938964844,
0
],
[
0,
0,
11.972000122070312
]
] | [
[
7.218289852142334,
2.7212400436401367,
1.4289799928665161
],
[
5.047120094299316,
5.956170082092285,
1.2687499523162842
],
[
3.6870601177215576,
5.433300018310547,
3.9230799674987793
],
[
0.6738629937171936,
6.579110145568848,
11.557700157165527
],
[... | [
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_142"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8466/MD_1211358345726870912378466.json | null | {"dipole": [[-0.6720781326293945, -1.7929813861846924, -0.5328524112701416], [0.7566900849342346, -0.9407224059104919, 1.258679986000061], [0.029964664950966835, 1.2546530961990356, -2.6054906845092773], [0.4316568672657013, -0.3332802653312683, -0.37799072265625], [-1.2673019170761108, -0.034733545035123825, 1.3736462593078613], [-0.9434215426445007, 1.2139689922332764, 2.4830851554870605], [-0.19934585690498352, 0.5548173189163208, 0.07605168968439102], [-3.524857997894287, 1.9980454444885254, 0.17306043207645416], [-0.4666500687599182, -1.025194525718689, 0.3104133903980255], [3.305142402648926, 1.117997407913208, 0.5820314288139343], [-3.548569679260254, -1.1213455200195312, -1.0992242097854614], [1.0103838443756104, 0.39283010363578796, -0.7534772157669067], [0.8976163268089294, -0.999413013458252, -1.0788487195968628], [1.063637137413025, 0.8375399112701416, 1.9961222410202026], [1.0414690971374512, 1.149468183517456, -0.08697990328073502], [-0.08618183434009552, -0.8138173818588257, 1.7594362497329712], [0.1817605346441269, -0.36804983019828796, 0.10217923671007156], [-1.9757919311523438, -0.014103014953434467, 0.83156418800354], [0.15442971885204315, -0.39368268847465515, -1.0859671831130981], [1.045620322227478, -0.5651001930236816, 0.8144586086273193], [-0.6711628437042236, -1.088978886604309, -0.3147585690021515], [2.005446672439575, -1.127812385559082, 0.7308294177055359], [-0.22798022627830505, -0.8244931101799011, 0.05565667152404785], [-1.2132428884506226, 0.26515787839889526, -0.8202143311500549], [-0.006383020896464586, -1.3059641122817993, 0.6640321016311646], [0.24192950129508972, 0.5090686678886414, -0.4353484511375427], [0.8297967910766602, -0.2753877639770508, -0.061889536678791046], [-0.2006792277097702, 0.10431016981601715, 0.21308068931102753], [-1.0591448545455933, 0.2999958097934723, 0.3176145553588867], [-0.3246753215789795, 0.7570551633834839, -0.9999082088470459], [-0.5827230215072632, 1.0294908285140991, -0.014847606420516968], [-0.43376052379608154, 2.0606868267059326, -1.878945231437683], [-0.34548941254615784, 0.3909110426902771, 1.0640757083892822], [0.11300820857286453, 0.673470139503479, -0.4309801459312439], [-1.730893850326538, -0.836462676525116, 1.3862215280532837], [-0.2982166111469269, 0.6190403699874878, 0.29223209619522095], [1.3124123811721802, 0.741220235824585, -1.9642281532287598], [0.017816202715039253, 0.791030764579773, -0.5149235725402832], [-0.11671111732721329, 0.10610685497522354, 0.23219530284404755], [-0.7881048321723938, -0.4054598808288574, 0.3068878948688507], [1.2138516902923584, -0.23366288840770721, 0.2484055906534195], [-0.04314156994223595, -2.947115182876587, -0.23898866772651672], [0.5944164395332336, 1.9662120342254639, -1.45189368724823], [0.316274493932724, 0.07437224686145782, -0.6585371494293213], [-0.5838759541511536, 1.1756821870803833, -0.2973213493824005], [-0.2073255330324173, 1.1983356475830078, -1.6320488452911377], [0.8508793115615845, -1.4822697639465332, 0.22464706003665924], [-2.429649829864502, 0.7457587718963623, -1.7499817609786987], [1.1886801719665527, 2.0326199531555176, 0.6641252040863037], [2.1127967834472656, -0.6297269463539124, 2.2878642082214355], [0.6218917369842529, -0.31714558601379395, -0.5616939663887024], [-0.7912719249725342, 1.261139988899231, 1.305505394935608], [-0.785538375377655, -0.09959836304187775, -1.230947494506836], [-1.7419908046722412, -1.0761008262634277, 1.8915050029754639], [-0.3887142837047577, 1.260330080986023, -1.6166093349456787], [2.8283605575561523, -5.091235637664795, -1.297691822052002], [0.33443111181259155, 0.15399262309074402, -0.42149224877357483], [1.279958963394165, -0.8441790342330933, -0.34636154770851135], [1.6094940900802612, -0.5320887565612793, -0.2196694016456604], [0.8780908584594727, -0.08012020587921143, 1.5326130390167236], [-0.037563301622867584, 0.6290841698646545, 2.1729462146759033], [1.1558496952056885, -0.6291474103927612, -0.24895168840885162], [-1.5249711275100708, 1.4117885828018188, 0.008382310159504414], [-0.2065228372812271, -0.5465769171714783, -0.3295552730560303]], "hash": "12113583457268709123784663221366309659941381626803735601492326625264787509034051396099926798224164191607331397654958735359541243170930121590551688998566481", "id": "MD_1211358345726870912378466"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4916127140477711317815765 | 4916127140477711317815765660184234381318741928448376142035520142752587199461166283148046515717892935521189927009082467952585913322186521460598586253351133 | 2025-04-16T20:42:07 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.250977 | [
[
0.5724700093269348,
1.3070027828216553,
0.977331817150116
],
[
0.20854783058166504,
0.06878215074539185,
-0.5160548686981201
],
[
0.06875026971101761,
-0.22100019454956055,
-0.5061926245689392
],
[
-0.27716904878616333,
-0.4619341492652893,
-0.7874106168... | [] | null | null | null | null | null | null | 6.976953 | 1.606939 | null | CO_1086407408693090170857422 | 10864074086930901708574229475587462117514180765007682823811971201069153979299006059411036340346757876454201526365242995727432053162451181802068342201400280 | 1651034802636674473025890729728131245438049415603053308248661711029434358971077692725883453731547722373126780740727009935103392632972082591591926126872712 | [
[
12.22700023651123,
0,
0
],
[
0,
11.984999656677246,
0
],
[
0,
0,
11.848999977111816
]
] | [
[
7.2268900871276855,
4.3376898765563965,
0.7741979956626892
],
[
4.093470096588135,
10.688400268554688,
2.504390001296997
],
[
1.3333799839019775,
7.815969944000244,
5.781320095062256
],
[
2.5753300189971924,
1.2090100049972534,
3.4020700454711914
],
... | [
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_144"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3126/MD_1121288395238970344343126.json | null | {"dipole": [[0.5724700093269348, 1.3070027828216553, 0.977331817150116], [0.20854783058166504, 0.06878215074539185, -0.5160548686981201], [0.06875026971101761, -0.22100019454956055, -0.5061926245689392], [-0.27716904878616333, -0.4619341492652893, -0.7874106168746948], [-0.5884349942207336, -1.0223394632339478, -0.7363572716712952], [3.5888938903808594, 3.6686556339263916, 1.2336379289627075], [0.7091925144195557, -0.05583561956882477, 0.002279025735333562], [-0.25589728355407715, 0.1466377228498459, -0.0967177003622055], [-0.8014405965805054, 0.9103345274925232, -2.616797924041748], [-0.27182114124298096, -0.39940083026885986, 1.6481953859329224], [-1.361180067062378, -0.38385334610939026, -0.389786958694458], [-0.32178178429603577, 0.6539061069488525, -0.47318994998931885], [0.08867940306663513, -0.05426518991589546, 0.5125781893730164], [1.1938670873641968, -0.4973866045475006, 0.09762530028820038], [-2.412747383117676, -3.3307149410247803, 0.14833568036556244], [1.5833897590637207, -0.18897145986557007, 0.8474746942520142], [0.10804906487464905, 0.20788037776947021, 0.36408570408821106], [0.3415983021259308, -0.5637164115905762, 1.1462651491165161], [-0.2953210175037384, 0.1497703641653061, -0.9235520958900452], [-0.3944534957408905, 0.2922336459159851, -0.5080720782279968], [0.8024839758872986, -0.4815593957901001, 1.411857008934021], [0.3566531538963318, 3.7369425296783447, 0.7491793632507324], [-0.8575153350830078, 0.22851604223251343, -0.5144098401069641], [0.6424132585525513, -0.6362842917442322, 0.11474782228469849], [-0.6759666800498962, 0.19781450927257538, -0.2793683707714081], [-0.30862802267074585, -0.15136803686618805, -0.49539604783058167], [-0.23020371794700623, 0.384933739900589, 0.45524466037750244], [0.7391834259033203, 0.6352774500846863, 0.06899503618478775], [-0.23432262241840363, -0.37700292468070984, 0.29077377915382385], [1.7019875049591064, 0.24095812439918518, -0.4431779682636261], [1.1082559823989868, 3.8217129707336426, -1.4390196800231934], [0.0943157747387886, -0.41260960698127747, 0.5304432511329651], [0.5396920442581177, 0.6677268147468567, 1.8316538333892822], [-0.6438078284263611, 0.5544162392616272, 1.8018624782562256], [2.1678245067596436, -0.758310854434967, 0.3493383526802063], [0.4833766520023346, -0.3404819369316101, 0.1562402844429016], [1.4296228885650635, -0.06799796223640442, 0.7734613418579102], [0.8048067092895508, -1.2292943000793457, -2.132495164871216], [-2.3573930263519287, -0.7574366927146912, 0.8613385558128357], [0.5815403461456299, -0.34103626012802124, -0.13259950280189514], [0.7185168862342834, -1.747605562210083, -0.2999824285507202], [1.0570251941680908, 2.9856226444244385, 1.614224910736084], [-0.40761035680770874, 1.095276117324829, 0.540808916091919], [0.880142092704773, -2.192317485809326, -2.3608903884887695], [0.563195526599884, -0.8897415399551392, 1.4978244304656982], [-0.702200174331665, -0.39437276124954224, 0.12343095242977142], [-0.17258529365062714, -0.03890644758939743, 0.2339138239622116], [-0.4868867099285126, 0.6390389204025269, -0.40930265188217163], [-1.1676859855651855, 1.0551426410675049, 0.14622172713279724], [-0.01959797739982605, 0.00839979387819767, 0.830539882183075], [-0.5181050300598145, -0.33298614621162415, 0.5852843523025513], [0.18065136671066284, 0.22806251049041748, -0.405534952878952], [0.7761733531951904, -0.05418085679411888, -0.35593271255493164], [-0.1682334542274475, 0.5695626139640808, -0.005268190521746874], [-0.11895311623811722, -3.4466044902801514, -0.06265675276517868], [-1.4594275951385498, -0.10094356536865234, -1.42579185962677], [0.02277020364999771, -0.23162348568439484, -0.14216040074825287], [-1.4083454608917236, 1.7756130695343018, -1.0083450078964233], [-0.605596125125885, 0.9150000810623169, -0.81814044713974], [-0.0032164501026272774, 0.2372058629989624, -0.529202938079834], [-0.27338695526123047, 0.8067165017127991, 0.5083826780319214], [-2.3971073627471924, -5.742960453033447, -3.154385566711426], [-1.064975619316101, 1.264162540435791, 0.3849635720252991], [-0.8522965312004089, -1.54918372631073, 1.1294233798980713]], "hash": "11212883952389703443431263160353112739776244801583698386195733316452183341223157822913074554135310080711955827129812415730034273283607936311221328228930286", "id": "MD_1121288395238970344343126"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4926195660395422982495395 | 492619566039542298249539575657092552934487853082999759117323094761719170402250548653139718832625138600955068829744027462833154736947183890715522581913555 | 2025-04-16T21:37:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,515.581055 | [
[
0.052973467856645584,
0.9558127522468567,
1.2072378396987915
],
[
-0.06655865907669067,
-1.6489816904067993,
-1.0985413789749146
],
[
-0.0771094411611557,
0.8272683620452881,
-0.3924701511859894
],
[
0.21939171850681305,
-0.8257868885993958,
-2.244415760... | [] | null | null | null | null | null | null | 4.24148 | 1.302502 | null | CO_5626054471987944084248317 | 5626054471987944084248317522704115463340748493647384007954326696394441214222205914613751056185594876710397381544371218504554941839211272444637519931001361 | 9306255548702586008784463072573828875513566328674321244064783254048869939163189978547419410027715789465901106157518857952961368157123765047609275620911796 | [
[
12.253000259399414,
0,
0
],
[
0,
12.303999900817871,
0
],
[
0,
0,
12.267000198364258
]
] | [
[
1.3674800395965576,
1.5472300052642822,
1.1560800075531006
],
[
4.026299953460693,
4.946469783782959,
1.9398399591445923
],
[
1.6414300203323364,
4.440390110015869,
4.710599899291992
],
[
4.46088981628418,
1.7287299633026123,
5.2868499755859375
],
[
... | [
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_141"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3532/MD_1269249484185148844683532.json | null | {"dipole": [[0.052973467856645584, 0.9558127522468567, 1.2072378396987915], [-0.06655865907669067, -1.6489816904067993, -1.0985413789749146], [-0.0771094411611557, 0.8272683620452881, -0.3924701511859894], [0.21939171850681305, -0.8257868885993958, -2.244415760040283], [-1.555651068687439, 0.13656209409236908, 0.9751273989677429], [0.07278433442115784, 0.12347208708524704, -0.13112780451774597], [0.0628022775053978, -0.28917762637138367, 0.30138882994651794], [-0.45498138666152954, -0.5045188069343567, 0.10564559698104858], [-0.4718755781650543, 0.04169609397649765, -0.08965591341257095], [0.21827174723148346, 0.4377596378326416, 0.03990454971790314], [0.637084424495697, -0.6889312267303467, 0.8798062801361084], [0.2413458526134491, 0.42266571521759033, 1.2843683958053589], [0.5196739435195923, 0.028235340490937233, -0.9011124968528748], [-0.5722452998161316, -0.9084777235984802, -0.5962316393852234], [-0.4820689857006073, 0.5425063371658325, 0.6214454174041748], [0.24327674508094788, -0.5553500652313232, -0.2089545875787735], [-0.8072261214256287, 0.11030649393796921, -0.09900135546922684], [-1.6028273105621338, 0.25696220993995667, 0.1844756305217743], [-0.14072418212890625, 0.23738275468349457, -0.5678255558013916], [1.364790439605713, -0.22508259117603302, -0.48121073842048645], [0.12980163097381592, -0.5555968880653381, -0.9471476078033447], [-1.2861738204956055, -0.236411914229393, 0.243922621011734], [0.8656518459320068, 1.25639009475708, -0.2130318433046341], [0.11058006435632706, 0.1297188401222229, -3.4183881282806396], [-0.7749150395393372, 0.09700977802276611, -0.3906153738498688], [0.9453807473182678, -0.06153884157538414, 0.4296925365924835], [0.4499209523200989, -0.42857256531715393, -1.0844331979751587], [0.3998512923717499, 0.6400776505470276, 0.15542730689048767], [0.17508235573768616, -0.7329952716827393, 0.5658005475997925], [-0.09100110828876495, -0.903181254863739, -0.9504175186157227], [0.05974729359149933, -0.6891559362411499, -0.6673303246498108], [-2.2606728076934814, -0.12011577188968658, -0.03196961060166359], [-0.023275168612599373, -0.5409446954727173, 1.3083901405334473], [0.543353796005249, -0.9130882024765015, -0.028299618512392044], [0.7525330781936646, 0.8740048408508301, 1.1150709390640259], [0.8740552663803101, -0.15797938406467438, -0.28000494837760925], [2.234099864959717, 0.9804855585098267, 3.4695241451263428], [0.5143347978591919, -0.5928058624267578, -0.20542548596858978], [-1.0006327629089355, 0.0867546796798706, 0.6780965924263], [0.4956876039505005, 0.5734279751777649, -0.1270623803138733], [-0.09799914062023163, 1.744410753250122, -1.312180519104004], [0.539752721786499, -0.3710615932941437, 1.122391939163208], [-0.7210504412651062, -0.938632607460022, -1.152829647064209], [-0.6031108498573303, 0.17413978278636932, -0.43010854721069336], [-1.0847777128219604, 0.6697466373443604, 0.5404931902885437], [-0.5026830434799194, -0.18190966546535492, 0.7043598890304565], [-0.1403914839029312, -0.4659893214702606, 0.29374852776527405], [0.07732078433036804, 0.48028823733329773, 0.9934819936752319], [1.410660982131958, 0.3633374869823456, 1.622238039970398], [1.113180160522461, 0.39471524953842163, 0.9669378995895386], [-0.3558118939399719, 0.7862078547477722, -0.5643494129180908], [-1.9094616174697876, -0.19890516996383667, -1.4361693859100342], [-1.4998714923858643, 1.046472430229187, 0.31989049911499023], [0.9502246975898743, 0.16880732774734497, 0.11170928925275803], [0.32380780577659607, -0.143299400806427, 0.9180396199226379], [0.34211817383766174, 0.03812997415661812, 0.024058841168880463], [0.41147419810295105, -0.5823456048965454, -0.04711443558335304], [-1.543858528137207, -0.4848041236400604, -0.023528678342700005], [0.3607674241065979, -0.7237567901611328, 0.5853527784347534], [2.7014241218566895, 0.2182738035917282, -0.33117660880088806], [-0.10039180517196655, -0.01925499178469181, -1.394245982170105], [1.0513821840286255, 0.5275297164916992, -0.22184711694717407], [-0.3347015678882599, 1.0358039140701294, 0.8596884608268738], [-0.9034944176673889, -0.7172971367835999, -0.5601462125778198]], "hash": "12692494841851488446835328346619380613713029194663861531092497067459581718714139687523557028950256944467057885547485295835819633099168643625171356458556358", "id": "MD_1269249484185148844683532"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4931135195721001657616971 | 4931135195721001657616971397998810743158202273972989972821168980388783942984016161702982340389653372780982560807282879236265253312805125176007892188993438 | 2025-04-16T16:45:28 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.526367 | [
[
0.791279137134552,
0.410230815410614,
0.40009811520576477
],
[
0.8844723701477051,
0.37979769706726074,
-1.1039365530014038
],
[
0.17918428778648376,
1.2263391017913818,
0.5046638250350952
],
[
-0.9121729135513306,
1.2325513362884521,
-0.2720869779586792... | [] | null | null | null | null | null | null | 5.456975 | 1.572203 | null | CO_3966916503758096758295581 | 3966916503758096758295581743482653170365614780547489855646599051068158864996037008381565621465311668040049241003676146628671521429942487530239896389032767 | 12168757834223832538957810548518345275025897304525178301250269121149778376758079003674867639222223769120807447707859456288317438023791069892916591933010077 | [
[
11.782999992370605,
0,
0
],
[
0,
12.027000427246094,
0
],
[
0,
0,
11.737000465393066
]
] | [
[
6.67618989944458,
9.820480346679688,
6.661059856414795
],
[
0.9994810223579407,
1.6743799448013306,
1.1695200204849243
],
[
1.5274800062179565,
2.996609926223755,
8.244959831237793
],
[
4.329010009765625,
1.8840899467468262,
10.107199668884277
],
[
... | [
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_45"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5402/MD_1017383428272554841095402.json | null | {"dipole": [[0.791279137134552, 0.410230815410614, 0.40009811520576477], [0.8844723701477051, 0.37979769706726074, -1.1039365530014038], [0.17918428778648376, 1.2263391017913818, 0.5046638250350952], [-0.9121729135513306, 1.2325513362884521, -0.2720869779586792], [0.7482228875160217, 0.4556483328342438, -0.8184726238250732], [-0.02325819991528988, 0.2657718360424042, -0.5662911534309387], [-0.08536216616630554, -0.96022629737854, -0.29201561212539673], [2.1012792587280273, 0.1840827614068985, 2.211916923522949], [0.6702876091003418, -0.3295161724090576, 0.7726812958717346], [-0.034170474857091904, -0.720471978187561, 1.0220777988433838], [-0.8351519107818604, 0.6036553978919983, -0.007237141020596027], [-0.6549509763717651, -0.03410619869828224, -1.830893874168396], [-1.444337248802185, 0.20011615753173828, -1.6474683284759521], [-1.1760071516036987, 0.5538089275360107, 0.1350739300251007], [0.040194571018218994, -0.5692870020866394, 1.272936224937439], [-0.22590431571006775, 1.2800705432891846, 0.9147851467132568], [3.3225362300872803, -0.5736553072929382, 1.1242060661315918], [0.20965495705604553, 1.0941226482391357, -0.15712010860443115], [0.05891168490052223, -0.06737884134054184, -0.6089971661567688], [-0.3943290710449219, -2.1740801334381104, -0.12787896394729614], [-0.8254460096359253, 0.07371558248996735, -0.20353572070598602], [0.011447579599916935, 0.1724192053079605, 0.6604253649711609], [-0.35691437125205994, -0.609890341758728, -0.1293676197528839], [-1.1126526594161987, 2.111293315887451, -0.3270890712738037], [0.9316598176956177, -0.29039016366004944, 0.4904939830303192], [-1.9470676183700562, 3.716681718826294, 3.4890949726104736], [-0.19762322306632996, 1.25437331199646, -0.9661110639572144], [-2.292609930038452, -0.2025386542081833, -2.2464253902435303], [0.16932925581932068, -0.10271763056516647, 0.6340982913970947], [-0.5399810075759888, 0.16072016954421997, -0.22192785143852234], [-0.36152127385139465, -1.0218546390533447, 0.28966715931892395], [-1.2680819034576416, -1.280302882194519, 0.9096341729164124], [1.007466197013855, 0.3339523673057556, -0.48575490713119507], [-0.4617135524749756, 0.16548751294612885, 1.0729265213012695], [-1.7712838649749756, -0.7795888185501099, -0.7292553782463074], [-0.5180407762527466, 0.4078669548034668, -2.082794666290283], [0.6055282354354858, -0.1996646672487259, 0.07940954715013504], [-0.31910425424575806, -0.24430055916309357, -1.924128770828247], [-1.605323314666748, -1.4968560934066772, 0.645409107208252], [-0.6099623441696167, -0.561758279800415, -0.07804840803146362], [2.204841375350952, 1.6442338228225708, -0.3708096444606781], [0.46929267048835754, -2.358170986175537, 0.06530499458312988], [0.567308247089386, -0.8276869654655457, 0.11959486454725266], [2.5613694190979004, -2.6846158504486084, -2.5794622898101807], [1.166840672492981, -0.07658185064792633, 1.1152149438858032], [0.5725512504577637, 0.2796846032142639, 1.6710766553878784], [-0.1508265733718872, -1.028382658958435, 0.2569272518157959], [1.2763506174087524, 0.4115971028804779, 0.7011634707450867], [0.808707594871521, -0.18858373165130615, 1.587983250617981], [0.040497444570064545, -0.21213914453983307, 0.775781512260437], [0.032286372035741806, -0.003664850490167737, -0.47030311822891235], [-0.4141383767127991, -1.5073884725570679, -0.017140517011284828], [-0.9647524952888489, -0.11780897527933121, -0.42976605892181396], [-0.9102039337158203, 1.177215576171875, 0.30876120924949646], [0.8542572259902954, -0.9751998782157898, -1.290829062461853], [-0.2761673331260681, 0.4506094753742218, -0.15397514402866364], [0.12792523205280304, -1.3024719953536987, -0.9017398953437805], [-0.007875288836658001, 1.5851823091506958, 0.17617353796958923], [-1.6773183345794678, 1.2213393449783325, -1.3977174758911133], [-0.6570058465003967, 0.32208672165870667, 0.4941212832927704], [-0.4380743205547333, -0.2697426676750183, -0.19827061891555786], [1.2564960718154907, -0.8288650512695312, -0.13951730728149414], [0.9226763844490051, 0.9281682372093201, 0.4142463803291321], [0.876789391040802, 0.2970215380191803, 0.4608018398284912]], "hash": "10173834282725548410954027926066908744206854404188436283443828180518040369796219928126251776963073016766303486907824214892585363872327409555024795523617792", "id": "MD_1017383428272554841095402"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004042517179958287343308 | 10040425171799582873433081592319496013532957416040538328218962446380857128037935513778501151427058633304175375287914553269579356762355135013337924051985383 | 2025-04-16T21:38:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.797852 | [
[
0.7796700596809387,
0.7868969440460205,
0.7456204295158386
],
[
-1.2114874124526978,
-0.04916771873831749,
0.5295634269714355
],
[
1.342380166053772,
-1.6073318719863892,
-0.2948453724384308
],
[
0.026218052953481674,
0.28907787799835205,
-0.234653785824... | [] | null | null | null | null | null | null | 5.803063 | 1.558746 | null | CO_6557203735996241035532425 | 6557203735996241035532425873023430650968289735110034996739089511059868482250688786833146366808318540663872039390193520070742872195020974610169418931245337 | 6519501023455988027012208067465373640373182685649152546004918283124714340277700167111582291916185185835309329826885322511811553966915416197291486616133348 | [
[
11.852999687194824,
0,
0
],
[
0,
12.208999633789062,
0
],
[
0,
0,
12.154000282287598
]
] | [
[
3.1651298999786377,
2.103490114212036,
3.3836400508880615
],
[
7.464270114898682,
6.896669864654541,
11.858400344848633
],
[
7.14585018157959,
10.67770004272461,
10.27280044555664
],
[
9.959039688110352,
9.030030250549316,
10.402899742126465
],
[
... | [
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_193"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1239/MD_9033203474585527796641239.json | null | {"dipole": [[0.7796700596809387, 0.7868969440460205, 0.7456204295158386], [-1.2114874124526978, -0.04916771873831749, 0.5295634269714355], [1.342380166053772, -1.6073318719863892, -0.2948453724384308], [0.026218052953481674, 0.28907787799835205, -0.2346537858247757], [0.8790540099143982, -1.7062873840332031, 0.13072414696216583], [-0.6263048052787781, -0.6120454668998718, 0.6560750603675842], [-0.9036306738853455, -0.325740784406662, 0.797779381275177], [-1.1274040937423706, -0.5825286507606506, -0.11912743747234344], [0.8846991062164307, 0.5183549523353577, -0.7368282675743103], [1.833867073059082, -1.348104476928711, -2.000101327896118], [0.7062902450561523, -0.8944985866546631, 0.34463682770729065], [-0.7245034575462341, -0.5462987422943115, 0.6519412398338318], [-0.8984792232513428, 1.1202311515808105, 0.5458822250366211], [0.21535560488700867, 0.7518743872642517, -1.0307681560516357], [0.5695533156394958, -1.9515290260314941, 0.2267959862947464], [-0.3632531762123108, 0.8390265703201294, 0.553431510925293], [-0.7719783782958984, -1.0379225015640259, 1.2717725038528442], [0.28574931621551514, 1.0236518383026123, -0.6183642148971558], [0.5911382436752319, -0.16562223434448242, -0.32567083835601807], [-0.20615413784980774, 1.9182969331741333, -0.3327953517436981], [0.6877006888389587, -1.0531315803527832, 0.5789363384246826], [0.8677529692649841, -0.7819701433181763, 0.7721377611160278], [-0.04583556950092316, -0.06435933709144592, 1.5072609186172485], [0.4138020873069763, -0.3632480204105377, 0.09205012023448944], [-5.625292778015137, -0.6892433166503906, -0.0601159930229187], [0.4450116753578186, -2.0118789672851562, 0.9373984932899475], [0.9713689684867859, -2.537165641784668, -2.12152361869812], [0.4820016324520111, 0.7654919624328613, 0.09746383875608444], [-0.20393425226211548, 0.738743782043457, 0.4409380257129669], [0.6832958459854126, 0.24531511962413788, -0.68121737241745], [-0.3670162260532379, -1.9452683925628662, 2.1759533882141113], [-0.36966651678085327, -0.8483138680458069, 0.39396756887435913], [-0.027930408716201782, 0.7409908771514893, -0.5902543067932129], [-0.35244014859199524, -0.5047301650047302, -0.28637513518333435], [-1.584084391593933, 0.202057346701622, 0.11342061311006546], [0.48143699765205383, 2.116797924041748, -0.696672260761261], [-1.225645899772644, 0.37436342239379883, 1.5847647190093994], [-0.2619033753871918, 0.757361114025116, -3.311375141143799], [-0.057007014751434326, -0.5723810195922852, 0.7170205116271973], [5.158481597900391, 1.872683048248291, -1.886443018913269], [0.8023759722709656, 0.8487663865089417, -0.40443965792655945], [0.015128371305763721, 0.7225987911224365, 0.6800537109375], [0.2954249083995819, -0.07072384655475616, -0.7888566255569458], [1.0064120292663574, 0.5723075270652771, -0.5531497001647949], [-0.5352764129638672, 2.7180113792419434, -0.007537445984780788], [0.6534366011619568, -0.36571216583251953, -0.03817471116781235], [-1.2508488893508911, -0.5823579430580139, 0.4131423532962799], [0.06300590932369232, -0.2208346277475357, 0.5060388445854187], [-1.1549168825149536, -1.0349842309951782, -0.7204986810684204], [-0.339031845331192, 0.07355155050754547, 1.266069769859314], [0.14143124222755432, 1.0999507904052734, 0.13349321484565735], [-1.6350504159927368, 0.09318603575229645, -0.6325453519821167], [-1.3378020524978638, 1.5139127969741821, 0.3922053277492523], [0.8941864967346191, 0.6443961262702942, -0.5938512682914734], [0.46061208844184875, -0.00633828341960907, 0.6091580986976624], [1.510809063911438, 0.26290711760520935, 1.9177709817886353], [0.590140163898468, -1.4312071800231934, -0.2941064238548279], [-0.7745211720466614, 1.1041818857192993, -0.28800880908966064], [0.9031920433044434, 1.089253544807434, -0.6917676329612732], [-0.25605565309524536, -0.3584688603878021, -0.2612168788909912], [-0.13808727264404297, 0.44786715507507324, -0.2636162340641022], [-0.1973666250705719, -0.49350112676620483, 0.1056738793849945], [-0.6021055579185486, 0.6687397956848145, -0.8726761341094971], [-0.4661785364151001, -0.1583213359117508, -0.15100757777690887]], "hash": "9033203474585527796641239856483754635522850984933599623450273940040088748786617156866751908140768719154684135662429227350015126434858898825258096615970520", "id": "MD_9033203474585527796641239"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004706645816753110735493 | 10047066458167531107354938153609176868809358446607681370977507815008996829629247642055109456423698811343883765069338041706607231046579745515680858042802600 | 2025-04-16T20:10:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,519.285156 | [
[
0.356302946805954,
0.25572192668914795,
3.7616569995880127
],
[
0.7279821634292603,
-0.17115113139152527,
-0.2127017080783844
],
[
-0.17408733069896698,
0.2777213156223297,
0.8895435929298401
],
[
-0.012299642898142338,
-0.30404067039489746,
-0.550403237... | [] | null | null | null | null | null | null | 3.787137 | 1.220796 | null | CO_8998537354206780589108593 | 8998537354206780589108593483202165068001465276181949583126378321954791883118539556775924647779581909699261499512221218488151838621564780989496136789511792 | 1108821535783412553119595124759205948600311669036293146728873944051596222932331464331538304774003194790031129581378914339269470170940668781982016443902249 | [
[
12.260000228881836,
0,
0
],
[
0,
12.215999603271484,
0
],
[
0,
0,
11.73799991607666
]
] | [
[
1.1381100416183472,
1.5101900100708008,
0.9525660276412964
],
[
3.8884899616241455,
4.632530212402344,
1.7813700437545776
],
[
1.6313799619674683,
4.704880237579346,
4.468689918518066
],
[
4.372769832611084,
1.8627300262451172,
4.794069766998291
],
[... | [
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_84"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7829/MD_8532410643202759964027829.json | null | {"dipole": [[0.356302946805954, 0.25572192668914795, 3.7616569995880127], [0.7279821634292603, -0.17115113139152527, -0.2127017080783844], [-0.17408733069896698, 0.2777213156223297, 0.8895435929298401], [-0.012299642898142338, -0.30404067039489746, -0.5504032373428345], [-0.19766589999198914, 0.17523354291915894, 1.3157178163528442], [-0.3668902516365051, -0.19578127562999725, -0.6156342029571533], [0.4884895384311676, -0.4992876648902893, 1.996735692024231], [-0.6651752591133118, -0.5096558928489685, 0.5222594141960144], [0.3482893407344818, 0.09814980626106262, -0.08360558748245239], [0.5493249297142029, 0.04523856192827225, 0.3712014853954315], [0.24240361154079437, -0.7575308084487915, -0.07597146928310394], [0.20107415318489075, -0.19226709008216858, -1.5581178665161133], [0.24506829679012299, 0.6536422967910767, -1.5864698886871338], [-0.09215296804904938, 0.6749557256698608, -0.07226496934890747], [-0.8838187456130981, 0.3506197929382324, 0.44108715653419495], [-0.11726338416337967, -1.1261714696884155, -0.47267571091651917], [-2.3599445819854736, 0.09026114642620087, 0.3782787024974823], [-1.1337238550186157, 0.2569138705730438, -0.1511988639831543], [-0.14352257549762726, 0.7432184815406799, -1.4621776342391968], [-0.15673290193080902, -0.11750095337629318, 1.0496549606323242], [0.3611006438732147, -1.1153769493103027, -0.23331116139888763], [-0.8814703226089478, -0.6803812384605408, -0.30216631293296814], [0.3142145276069641, 0.18011143803596497, -1.716943621635437], [0.6913341879844666, 0.3443036377429962, 0.1047133207321167], [-0.7951779365539551, -0.006442670244723558, -0.44727784395217896], [0.4646492600440979, -0.26652467250823975, 2.6854071617126465], [0.7064465880393982, -0.03056681714951992, -1.2470771074295044], [0.09810198098421097, 0.5220516920089722, 0.5219647884368896], [-0.28913751244544983, 0.36089032888412476, 0.33550119400024414], [-0.7272967100143433, 0.14640837907791138, 0.43364226818084717], [-0.019652483984827995, 0.19607952237129211, -0.768264651298523], [-0.19513952732086182, -0.06723691523075104, 0.25881391763687134], [0.0011842501116916537, 0.39778923988342285, 0.4068816900253296], [0.28660085797309875, -0.17674945294857025, 0.062509685754776], [0.22891302406787872, -0.28820061683654785, -0.2921745181083679], [0.5090969204902649, 0.3098621666431427, -0.6893816590309143], [0.8235834836959839, 0.8070554137229919, 0.6316676139831543], [-0.20917877554893494, 0.29840531945228577, -0.2119956761598587], [-0.5421150326728821, -0.25914302468299866, 0.19184492528438568], [0.88543701171875, 0.40181612968444824, -0.13659705221652985], [-0.8272354602813721, 0.027467094361782074, -1.359916090965271], [0.4071434438228607, -0.16233019530773163, 1.7395055294036865], [-0.20961226522922516, 0.6326950192451477, -2.8652899265289307], [0.11179722100496292, 0.04983723536133766, -1.23166024684906], [-0.6806296110153198, -0.4583341181278229, 0.5730037689208984], [0.18894626200199127, -0.7893538475036621, 0.8541426062583923], [0.24667523801326752, 0.023409893736243248, -0.3118017911911011], [-0.08355210721492767, 0.10369310528039932, 2.7816929817199707], [1.5735505819320679, 0.218850240111351, -1.5544257164001465], [0.7862788438796997, 0.35548895597457886, 0.40903475880622864], [-0.06791466474533081, -0.2958213686943054, 0.023039141669869423], [0.22173604369163513, -0.5623825192451477, -2.871208429336548], [-0.2829221487045288, 0.7993919849395752, -0.5903885364532471], [0.7739894390106201, 0.6458246111869812, 0.007829009555280209], [0.19097280502319336, -0.5637390613555908, 1.2385534048080444], [-0.3712781071662903, 0.507438600063324, -0.8521438241004944], [0.5249107480049133, -0.6679453253746033, 2.413065195083618], [0.5964943766593933, 0.3921847641468048, -0.3246300518512726], [-0.5932702422142029, -0.4498211741447449, 0.25494852662086487], [0.14414221048355103, -0.07504072785377502, 1.1153209209442139], [0.23890845477581024, 0.2814180254936218, -0.3914957046508789], [0.0866754874587059, -0.5773515105247498, -0.295412540435791], [-0.8420599102973938, 0.7398426532745361, -1.1355137825012207], [-0.7010878920555115, -0.9971972107887268, -1.0982426404953003]], "hash": "853241064320275996402782909844049729451290500738632018452097505644413440075837053144351745364419039333226941835494592691477857124472650905563541426877449", "id": "MD_8532410643202759964027829"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004754862768744624279144 | 10047548627687446242791446037766663534106178968200718716645235305339357625864859745934510597185210241943112386978206547832886662871296355285714681319503496 | 2025-04-16T16:56:02 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.413086 | [
[
1.0833183526992798,
-0.010783206671476364,
-0.2732614576816559
],
[
0.6421484351158142,
-1.2139201164245605,
-0.25157421827316284
],
[
-0.11209084093570709,
-0.10866355895996094,
0.3617994785308838
],
[
-2.217249870300293,
2.127048969268799,
-2.030203819... | [] | null | null | null | null | null | null | 4.225697 | 1.133718 | null | CO_5904821778045839068830653 | 5904821778045839068830653096752209687626614340152042405273027058788460402020462905528400861331823765965103380075264241625650245905394010764363415968035716 | 10733420578630658388281052771530173671558547092160790947728505120106369410378129539403770753564986777645221460382564038538496375983982726289536316871073952 | [
[
12.003000259399414,
0,
0
],
[
0,
12.369000434875488,
0
],
[
0,
0,
12.343000411987305
]
] | [
[
10.748700141906738,
4.265349864959717,
3.579390048980713
],
[
11.066300392150879,
7.300940036773682,
3.913640022277832
],
[
11.375800132751465,
1.7450100183486938,
4.963930130004883
],
[
4.355279922485352,
3.248889923095703,
4.437459945678711
],
[
... | [
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_56"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2959/MD_1224318871460479588102959.json | null | {"dipole": [[1.0833183526992798, -0.010783206671476364, -0.2732614576816559], [0.6421484351158142, -1.2139201164245605, -0.25157421827316284], [-0.11209084093570709, -0.10866355895996094, 0.3617994785308838], [-2.217249870300293, 2.127048969268799, -2.0302038192749023], [0.37001001834869385, 0.283414751291275, -0.48954010009765625], [0.09818991273641586, 0.2975172698497772, -1.04398512840271], [0.35303664207458496, -0.6181317567825317, -0.08249950408935547], [0.6407497525215149, 0.51054447889328, 0.09989815950393677], [0.039024718105793, -0.19043441116809845, -0.34722286462783813], [-0.21810874342918396, -0.6774095892906189, -0.4098132848739624], [-0.3073476254940033, 0.14049793779850006, -0.41755950450897217], [-1.24783194065094, 2.0640580654144287, -0.2719152569770813], [0.271325945854187, -1.7531458139419556, 0.4514502286911011], [0.10306163877248764, -0.5208258032798767, 0.34972813725471497], [-0.028174148872494698, 0.06896623969078064, 0.0913543775677681], [0.6346521377563477, -0.25932610034942627, 0.39436864852905273], [-0.6896480321884155, -0.49714335799217224, 0.38950619101524353], [-0.6536191701889038, 2.1663036346435547, -0.509850263595581], [-0.5262852907180786, 0.5094306468963623, 0.27453160285949707], [0.0097645353525877, 0.1550709456205368, -0.6617181301116943], [-0.6990624070167542, -0.23798027634620667, 0.011499001644551754], [-0.5722108483314514, -0.35879743099212646, -0.08315667510032654], [1.269447684288025, -1.8719826936721802, 0.9289575815200806], [-0.025462662801146507, -1.574924111366272, 0.38793009519577026], [-0.21281123161315918, 0.3906092047691345, -0.2421398162841797], [1.5796713829040527, 1.9756691455841064, -0.2110145539045334], [0.6534386873245239, 0.235885351896286, 0.29059019684791565], [-0.4004025161266327, 0.21407519280910492, 0.03721517696976662], [0.5579699873924255, -0.06718549877405167, 0.8905242085456848], [0.43126654624938965, -0.8837575912475586, -0.0702086016535759], [-0.5706686973571777, 0.21533091366291046, -0.5315729975700378], [0.16376282274723053, 0.8735369443893433, 0.17817333340644836], [-1.2386428117752075, 0.3945877254009247, -0.07164893299341202], [-0.1686556190252304, 0.030987448990345, 0.4273672103881836], [0.3009131848812103, -0.635364830493927, -0.9163658618927002], [-0.014703110791742802, 0.28349241614341736, 0.23094934225082397], [0.8776419758796692, 1.0397437810897827, 0.4857523441314697], [0.19407406449317932, 0.4015600383281708, -0.8296014070510864], [0.6160805225372314, -1.505892038345337, -0.20060157775878906], [0.33971112966537476, -0.22929149866104126, 0.3287772536277771], [0.2719985544681549, -0.6432128548622131, -0.3630865514278412], [-0.12356773018836975, -0.5971572399139404, 0.22801673412322998], [0.47800973057746887, 0.4682452082633972, 0.09170044958591461], [-0.40599775314331055, -0.6747027039527893, 0.2890516519546509], [-0.37032318115234375, 0.5407986640930176, -0.6566782593727112], [0.959185004234314, 0.5042637586593628, 0.6749083995819092], [-0.834834635257721, 0.16646145284175873, -0.019225681200623512], [-1.4960883855819702, 0.673346221446991, -1.1309798955917358], [1.8433966636657715, -3.098069190979004, 2.204625368118286], [-0.5654627084732056, 1.238555908203125, -1.0268806219100952], [-0.1796666383743286, -0.23285658657550812, 1.314618468284607], [-1.7784515619277954, 0.4043126702308655, -0.4730675518512726], [0.3538084626197815, -0.10507584363222122, 0.2601483166217804], [0.6861595511436462, -0.1218363493680954, 0.02437097206711769], [0.4532458782196045, 0.6884087324142456, 0.021562812849879265], [-0.6770614385604858, 0.43899375200271606, -1.1359632015228271], [0.04127957671880722, -0.4518755078315735, -0.14123687148094177], [0.9713339805603027, -0.9358964562416077, 0.9419483542442322], [-0.37188589572906494, 0.08038914203643799, 0.08485668897628784], [-0.9216628074645996, -0.5815773606300354, 1.7172054052352905], [0.29579049348831177, -0.8827630877494812, -0.7069695591926575], [0.48453930020332336, -0.06596319377422333, 0.277141273021698], [-0.10568622499704361, 0.9152042269706726, 0.4178464412689209], [-0.33367055654525757, 1.108102798461914, 0.442036896944046]], "hash": "12243188714604795881029594084241438206311355307788266284696689673915234936214985477383953501694342593792306262706855809668488993123578171241288872236049334", "id": "MD_1224318871460479588102959"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004723175134496513149259 | 10047231751344965131492598180658519365627537451557257749812803631613243803186258257361217868670191271783779779693857168453045303716275282328054262289755589 | 2025-04-16T17:28:31 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.211914 | [
[
1.443187952041626,
-1.9298875331878662,
1.0538864135742188
],
[
-0.23900872468948364,
-0.03612091392278671,
0.16247160732746124
],
[
0.1803109496831894,
0.27246803045272827,
-0.31264203786849976
],
[
-0.10833343118429184,
-0.7086392045021057,
-0.10068439... | [] | null | null | null | null | null | null | 3.829071 | 1.248069 | null | CO_1666408295707415938594691 | 1666408295707415938594691133984966403979699262604120863194000648939654661267172192478606477050926420547151845595470850205644024117504039290719731881315642 | 7090332024954971368441050609100860600219354960982901236740211117612479177349728880257756647089330519680940346383386298904639901142738541776005578419677950 | [
[
11.805000305175781,
0,
0
],
[
0,
12.006999969482422,
0
],
[
0,
0,
12.027000427246094
]
] | [
[
4.2374701499938965,
10.421500205993652,
0.35402199625968933
],
[
1.878659963607788,
9.70032024383545,
3.082659959793091
],
[
1.3524199724197388,
1.0551799535751343,
10.117600440979004
],
[
0.718205988407135,
8.269339561462402,
9.53892993927002
],
[
... | [
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_14"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0106/MD_1311059531586669621700106.json | null | {"dipole": [[1.443187952041626, -1.9298875331878662, 1.0538864135742188], [-0.23900872468948364, -0.03612091392278671, 0.16247160732746124], [0.1803109496831894, 0.27246803045272827, -0.31264203786849976], [-0.10833343118429184, -0.7086392045021057, -0.10068439692258835], [-0.25872549414634705, -0.2656571865081787, 0.18938180804252625], [0.7900305986404419, -0.40526190400123596, -0.08270055800676346], [-0.40241724252700806, 0.3121735751628876, -0.34130725264549255], [-0.11691577732563019, 1.3160545825958252, -1.275630235671997], [0.8779556155204773, 0.7338061928749084, -0.6463167071342468], [0.4340042769908905, -0.013844876550137997, -1.0635902881622314], [-1.591963768005371, -0.7761373519897461, 0.5172103047370911], [1.8383809328079224, -1.3129950761795044, -0.19271394610404968], [0.36191311478614807, 1.3266748189926147, 2.2290430068969727], [-0.11441408842802048, 0.08458312600851059, 0.2945897877216339], [0.5262765288352966, -1.8911964893341064, 0.19500994682312012], [-1.0636078119277954, 0.5559907555580139, -0.7769169211387634], [0.1336125135421753, -0.3560838997364044, 0.2599544823169708], [0.020171847194433212, -0.989302396774292, 0.7557423710823059], [0.6912734508514404, 1.547533631324768, -0.16531215608119965], [0.19005389511585236, -0.15000998973846436, 0.6396663188934326], [-0.13837677240371704, 0.4200683832168579, -0.5850375294685364], [-0.3153596818447113, 0.8338499069213867, -0.15018430352210999], [-0.589015543460846, -1.0573749542236328, -0.12228371948003769], [-1.3456346988677979, 0.5496591925621033, -1.0012189149856567], [0.04243605583906174, 1.063437581062317, -0.9481755495071411], [0.2542445659637451, -0.14507655799388885, 1.2596935033798218], [-2.7798144817352295, 2.6276988983154297, -0.17209884524345398], [0.007058706600219011, 0.3376367390155792, -0.18473735451698303], [-0.05991081893444061, -0.08679530024528503, 0.08890463411808014], [0.2899746596813202, 0.3235800266265869, 0.44367727637290955], [0.9694508910179138, -0.3046525716781616, 0.4010483920574188], [0.9838403463363647, 0.7949990034103394, 0.1651008129119873], [-0.7245410084724426, 0.39221611618995667, 1.0788071155548096], [0.7742547988891602, -1.0191868543624878, -0.49603933095932007], [-0.49651601910591125, -0.8587613105773926, 0.3036092221736908], [-0.13454942405223846, -1.7793354988098145, 1.5113880634307861], [-0.29120057821273804, 0.38439998030662537, 0.9621201753616333], [-0.6628519892692566, -0.0966261699795723, -0.026198511943221092], [0.6823620200157166, -1.139497995376587, -0.30197247862815857], [-0.6427074074745178, -0.1605396866798401, 0.15087027847766876], [0.13091029226779938, -0.1941537708044052, -0.9633589386940002], [-0.04264071583747864, 1.5316946506500244, -0.3371117413043976], [0.30453431606292725, 0.29437896609306335, -0.41299372911453247], [0.4883131682872772, 0.9298070669174194, -0.8919892311096191], [-0.25045475363731384, -0.20950737595558167, 0.03679197281599045], [-0.42583537101745605, -0.1628243625164032, -0.43843066692352295], [0.05266133323311806, -0.32024529576301575, 1.4860339164733887], [-0.44861894845962524, 0.509411633014679, 0.10012081265449524], [-0.12334559112787247, 0.3629266321659088, -0.259922593832016], [1.0643128156661987, 0.8094285130500793, -2.4663162231445312], [0.15321768820285797, -0.5775664448738098, -0.9556121826171875], [0.3041059672832489, 0.34464916586875916, 0.18173277378082275], [0.34158390760421753, 0.4444270133972168, -0.34873002767562866], [-0.007384208496659994, -0.5979856252670288, 1.4216293096542358], [0.7702721953392029, 1.381483554840088, 0.16871578991413116], [-0.4591311514377594, -0.547400176525116, 0.2656165659427643], [0.19804435968399048, 0.6004441380500793, -0.7821655869483948], [-1.4549379348754883, 0.32267600297927856, 1.1829789876937866], [-0.4042658507823944, 1.4588346481323242, -2.2545721530914307], [1.6106640100479126, -3.2182390689849854, 0.32063302397727966], [0.006227726116776466, -0.3649871051311493, -0.3144988715648651], [-0.7864362001419067, -0.12562152743339539, 0.508668065071106], [-0.6025015115737915, -1.6413768529891968, 0.4974112808704376], [0.16633032262325287, 0.5766907334327698, 0.5385746359825134]], "hash": "13110595315866696217001060054122157752289674224344840155484949248829918410401156617624508456280750494388579355033600358839915691356811183628127148717380346", "id": "MD_1311059531586669621700106"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004711945215160707040276 | 10047119452151607070402769535673974597714460262708375928361485350109894352035225936904562606125464043801636475673562154433093694244854592235628506821103468 | 2025-04-16T15:44:28 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,514.610352 | [
[
0.5753779411315918,
0.737339437007904,
-0.2144608497619629
],
[
0.011732458136975765,
-1.238144040107727,
-0.5267912745475769
],
[
-0.8684481978416443,
0.14790424704551697,
-0.7982061505317688
],
[
-0.3727225363254547,
-1.4687663316726685,
-0.65618407726... | [] | null | null | null | null | null | null | 3.100407 | 1.264031 | null | CO_5593593890460121820617200 | 559359389046012182061720093110332823355723615115459919870404520953606774117465360288828609357172333533106765420867135472514506533514765680073207728167468 | 2181218764305826719867381522096703623293063427010950799037440674946328003558009658993503526623849116424500558468493691905894301581932721689155697006539714 | [
[
12.29699993133545,
0,
0
],
[
0,
12.001999855041504,
0
],
[
0,
0,
11.84000015258789
]
] | [
[
0.40789398550987244,
1.707990050315857,
2.1994099617004395
],
[
4.071100234985352,
5.176400184631348,
1.3251700401306152
],
[
1.7694599628448486,
5.074260234832764,
4.9864501953125
],
[
4.628359794616699,
2.2731499671936035,
4.6917901039123535
],
[
... | [
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_155"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9279/MD_7302551521949141416009279.json | null | {"dipole": [[0.5753779411315918, 0.737339437007904, -0.2144608497619629], [0.011732458136975765, -1.238144040107727, -0.5267912745475769], [-0.8684481978416443, 0.14790424704551697, -0.7982061505317688], [-0.3727225363254547, -1.4687663316726685, -0.6561840772628784], [0.28974634408950806, 0.23799313604831696, 1.7739053964614868], [-0.26930198073387146, 0.6099721193313599, 1.6397581100463867], [0.09956134110689163, -1.3221991062164307, -0.6040621995925903], [0.49232974648475647, 0.24939289689064026, 0.4348069727420807], [-0.030432606115937233, -1.4389914274215698, -0.21830208599567413], [0.48487457633018494, -1.5620099306106567, 0.6622035503387451], [-0.4767802357673645, -0.6626344919204712, -1.5306965112686157], [-0.15927624702453613, 1.2289013862609863, 0.9059261679649353], [0.15067796409130096, -0.10116314142942429, 0.5749634504318237], [0.1778123527765274, -0.27530139684677124, -0.24265505373477936], [0.848092257976532, 0.13218864798545837, -0.2564413249492645], [0.5259767174720764, -0.4101716876029968, -0.8396132588386536], [-0.5914067029953003, 0.7078787088394165, 1.0846666097640991], [-0.315448135137558, 0.47829973697662354, -0.8724344372749329], [0.12563489377498627, 0.9319739937782288, 0.49117839336395264], [-0.10641487687826157, 0.06056696176528931, 0.39998188614845276], [0.7159329056739807, 0.004999767057597637, 0.9805693626403809], [1.0258320569992065, -0.5579854249954224, 0.8528570532798767], [1.257810354232788, -0.5761368870735168, 0.36340588331222534], [-0.22881533205509186, -1.1768211126327515, -0.7776702642440796], [-0.528849184513092, -0.7361968159675598, 0.3938647210597992], [0.2960306406021118, 0.3053508996963501, 1.6684973239898682], [-0.2993823289871216, -0.8014360070228577, -0.3658181130886078], [-1.4628831148147583, 0.7777839303016663, -0.6475508213043213], [0.2650761008262634, 0.2795267403125763, 1.5240147113800049], [-0.30479347705841064, 0.20734558999538422, 0.146182119846344], [-0.6770609617233276, -0.14361925423145294, -0.6182742118835449], [0.8748569488525391, -0.8596488833427429, -0.19027191400527954], [0.3337605595588684, 1.5184019804000854, 0.05479997768998146], [-0.9038615226745605, -0.20915307104587555, -0.1489306390285492], [0.18785199522972107, -0.2290976345539093, 0.6365105509757996], [0.2585234045982361, 0.5921934247016907, -1.1031368970870972], [-1.2574900388717651, 0.04485700652003288, 0.6751197576522827], [0.8872799873352051, -0.44071125984191895, -1.0396826267242432], [-0.49236059188842773, -0.12157769501209259, -0.8986504077911377], [0.06371141970157623, 0.4168282747268677, -2.017120838165283], [-0.20661385357379913, 1.830274224281311, -0.3497183620929718], [0.6346850395202637, 0.36862677335739136, -0.581168532371521], [-0.09798216819763184, -0.5923734307289124, -3.041713237762451], [0.3785533010959625, -0.4030430316925049, 0.5114772915840149], [0.45809346437454224, 0.34518858790397644, 1.0482187271118164], [0.2502089738845825, -0.46248695254325867, 1.1373202800750732], [-0.4371908903121948, 0.2758048176765442, 0.16755211353302002], [0.14943097531795502, 0.9653217196464539, -0.6794859766960144], [-0.19207940995693207, 0.7582902908325195, 0.4809788465499878], [-0.10203937441110611, 0.356745183467865, 0.6606598496437073], [-1.7591826915740967, 0.504348635673523, 1.3799203634262085], [0.3128698170185089, 0.5498191118240356, -0.18536265194416046], [0.8519555926322937, 0.09400159120559692, 0.12565752863883972], [-0.9392517805099487, 0.48348772525787354, 0.5060290694236755], [0.8641740083694458, 1.0001267194747925, -0.8427865505218506], [0.6570536494255066, -0.7760427594184875, -0.9844980239868164], [-0.12172013521194458, -1.5459442138671875, -0.0007476768223568797], [-0.36803746223449707, -0.4032728970050812, 1.5313783884048462], [-1.8249422311782837, -0.13615019619464874, 0.3034081757068634], [-0.16720500588417053, 0.48043274879455566, -0.9923630356788635], [0.03441678732633591, -0.11565439403057098, 0.3334802985191345], [-0.854476809501648, -0.3406614065170288, -0.06249426305294037], [1.7994682788848877, 0.6353417038917542, -0.19880695641040802], [0.0762820616364479, 0.7899987101554871, -0.9647097587585449]], "hash": "7302551521949141416009279657185317562039150321468259227669690679690558292696017523373841863284390483846944797292137383972133391743341859380919781586790043", "id": "MD_7302551521949141416009279"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004814337642073699504034 | 10048143376420736995040348099837301795856728998558216481318521949257739873703002340521976743844469418857719473374996130405611829955483412211023299703052375 | 2025-04-16T18:33:43 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.017578 | [
[
0.038556262850761414,
1.7141765356063843,
0.6932007670402527
],
[
0.39880433678627014,
1.0508298873901367,
2.0729129314422607
],
[
0.09001380950212479,
0.7207949161529541,
-1.2689900398254395
],
[
0.28943321108818054,
-0.14404451847076416,
0.034509345889... | [] | null | null | null | null | null | null | 6.270157 | 1.791272 | null | CO_2332699324757155585712507 | 2332699324757155585712507219866282924157935319299874365966677633079489055611120779213537788970238297152786909251123196170553061754960483182287263801146416 | 5580318977920567460019444944341606468646736089737439734985844032456734365771480930423416918166649126583680112762309475868786877474205699494786488562217215 | [
[
11.781000137329102,
0,
0
],
[
0,
11.758999824523926,
0
],
[
0,
0,
11.871000289916992
]
] | [
[
1.2076799869537354,
2.4232499599456787,
6.453579902648926
],
[
8.90861988067627,
11.013299942016602,
7.225379943847656
],
[
10.512700080871582,
10.586199760437012,
1.668619990348816
],
[
2.273250102996826,
3.654210090637207,
1.398360013961792
],
[
... | [
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_97"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5252/MD_8859650929228062928245252.json | null | {"dipole": [[0.038556262850761414, 1.7141765356063843, 0.6932007670402527], [0.39880433678627014, 1.0508298873901367, 2.0729129314422607], [0.09001380950212479, 0.7207949161529541, -1.2689900398254395], [0.28943321108818054, -0.14404451847076416, 0.03450934588909149], [-1.2245537042617798, -1.601868748664856, 0.845894455909729], [0.7480830550193787, 0.20449835062026978, -2.116605758666992], [0.8186011910438538, -0.1836359053850174, -0.33713075518608093], [0.06134240701794624, -0.0852387547492981, 0.7190789580345154], [-0.15348508954048157, -1.4037153720855713, -1.2796781063079834], [-0.7104616165161133, -0.11792878806591034, 1.261297345161438], [-0.7428878545761108, -0.6598514914512634, 1.3917535543441772], [-1.190670132637024, -0.8657629489898682, -0.19964668154716492], [0.08786333352327347, 0.10467320680618286, -0.2641248106956482], [-0.37528181076049805, 0.6060557961463928, -0.0693313404917717], [-0.3924315869808197, -1.3182837963104248, 0.0026060701347887516], [0.46475517749786377, 0.3101634979248047, -0.5741962194442749], [-0.5290924310684204, 0.4447725713253021, 1.8539849519729614], [-0.04830434173345566, -0.005830233450978994, 0.20996348559856415], [-0.7686338424682617, -1.669115424156189, 0.5767837762832642], [-0.553900957107544, 0.4464072585105896, 0.009315107017755508], [-0.5000255703926086, 0.031443048268556595, 0.8024968504905701], [-1.442642331123352, 0.10811951756477356, -0.07968106120824814], [-1.348716378211975, 0.314151793718338, 1.0593782663345337], [-2.4928336143493652, -1.9196046590805054, -0.6745576858520508], [0.9085887670516968, 0.048534199595451355, 0.6651371717453003], [3.5813655853271484, -1.2388088703155518, 2.716843605041504], [1.609197974205017, -0.41256025433540344, 1.8332160711288452], [-1.356472373008728, -2.0348446369171143, 0.6817644834518433], [1.1464060544967651, 0.8196383714675903, 0.451111376285553], [-2.6502525806427, 2.442739248275757, -1.0334060192108154], [-0.0013745117466896772, 1.760217308998108, 0.0019776925910264254], [1.2670143842697144, 0.8439610004425049, -2.257506847381592], [0.9417338967323303, 2.042800188064575, 0.27104517817497253], [1.7556263208389282, 2.238755226135254, -1.1552218198776245], [1.709862232208252, 0.9618959426879883, 1.9538697004318237], [-0.8044590950012207, -0.2686519920825958, -0.7003088593482971], [-0.7548285722732544, 0.786652147769928, -2.384150981903076], [0.37209057807922363, 1.204539179801941, 0.7143244743347168], [-0.4689136743545532, 0.4876703917980194, -0.18778103590011597], [1.417704701423645, -0.19850768148899078, 0.39535287022590637], [-0.9005227088928223, 0.30609241127967834, -3.2833666801452637], [-0.6329166293144226, -0.08382516354322433, 0.34400588274002075], [1.2608134746551514, 1.0699502229690552, -0.8760900497436523], [-0.7841962575912476, -0.9086607694625854, -0.7829132676124573], [-0.6022896766662598, -0.5211029648780823, -0.9320022463798523], [-0.1047760546207428, 0.884619414806366, 0.788766086101532], [0.5006611347198486, 0.5342176556587219, -0.5719439387321472], [0.09279728680849075, -1.2649246454238892, 1.030646800994873], [-0.4172694683074951, 0.22234128415584564, -0.2315329760313034], [-2.6291232109069824, -4.3749470710754395, -0.4269980192184448], [1.597456693649292, -0.07850194722414017, 0.3296915292739868], [2.961239814758301, -0.6427423357963562, 0.14461220800876617], [0.7642269730567932, -0.3255895972251892, -0.8080447316169739], [0.6777026653289795, -0.09324105829000473, 0.6024516224861145], [-0.5298987030982971, -0.0281844325363636, -0.13083727657794952], [-2.2596967220306396, 0.33861789107322693, 0.7107614278793335], [-0.35156288743019104, -0.13100028038024902, -0.1564793884754181], [0.40179041028022766, -0.6660864353179932, 0.28895241022109985], [-3.251304864883423, -0.6062280535697937, -1.2432399988174438], [1.4160021543502808, -0.8467773795127869, 0.6608609557151794], [-0.48484885692596436, -1.2651195526123047, 1.9981122016906738], [4.309239864349365, 3.248667001724243, -3.192411184310913], [0.5018623471260071, -0.45534443855285645, -0.3837808668613434], [-0.7316660284996033, 0.12299180775880814, -0.5151189565658569]], "hash": "8859650929228062928245252659778437637362675154450950535648375859530680953276710503079544980688164644033500950507829510737348314323235920859189390901880728", "id": "MD_8859650929228062928245252"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004876613152077597953053 | 10048766131520775979530537560896571784821527643415132986909516264042737393771823707201545035233248663038282345088631201261931184383374561808928728557772816 | 2025-04-16T20:41:30 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,514.529297 | [
[
0.7056783437728882,
0.7777530550956726,
-0.14404194056987762
],
[
0.12172836810350418,
-1.176539421081543,
-0.415963351726532
],
[
-0.824922502040863,
0.09091832488775253,
-0.7723748087882996
],
[
-0.31228360533714294,
-1.741027593612671,
-0.296757757663... | [] | null | null | null | null | null | null | 3.304417 | 1.279476 | null | CO_1604065429516380066673340 | 1604065429516380066673340340754567885782751277297893697419459850477224083219266194345610558310899605844461308537760029027160379358013225268751235518250260 | 8410616308289619016785472763279390314715289124543763059762916473426124401031862483017016367678874039858283907171117308756924013857359209099452852218671389 | [
[
12.29699993133545,
0,
0
],
[
0,
12.001999855041504,
0
],
[
0,
0,
11.84000015258789
]
] | [
[
0.3893890082836151,
1.6916899681091309,
2.1926300525665283
],
[
4.049650192260742,
5.186739921569824,
1.3002099990844727
],
[
1.756019949913025,
5.082799911499023,
4.9845099449157715
],
[
4.632959842681885,
2.2969400882720947,
4.619029998779297
],
[
... | [
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_43"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1413/MD_6084654112833490652381413.json | null | {"dipole": [[0.7056783437728882, 0.7777530550956726, -0.14404194056987762], [0.12172836810350418, -1.176539421081543, -0.415963351726532], [-0.824922502040863, 0.09091832488775253, -0.7723748087882996], [-0.31228360533714294, -1.741027593612671, -0.2967577576637268], [0.28390687704086304, 0.3236936628818512, 2.0779635906219482], [-0.33918866515159607, 0.5607987642288208, 1.5671361684799194], [0.05169202759861946, -1.389264702796936, -0.6421983242034912], [0.4465368688106537, 0.23943038284778595, 0.4563281238079071], [0.05808379128575325, -1.346293330192566, -0.23864413797855377], [0.6476454734802246, -1.3265854120254517, 0.7920118570327759], [-0.3939567804336548, -0.9236307740211487, -1.3941246271133423], [-0.12482962757349014, 1.1298887729644775, 0.856938898563385], [-0.02666439674794674, -0.01409890130162239, 0.562319278717041], [-0.020172875374555588, -0.26946601271629333, -0.329065203666687], [0.7816333770751953, 0.2881610095500946, -0.26708415150642395], [0.5039660334587097, -0.41429778933525085, -0.9087234735488892], [-0.5173923373222351, 0.7277085781097412, 1.143496036529541], [-0.34187188744544983, 0.49615761637687683, -0.893425464630127], [0.1374547779560089, 1.0706772804260254, 0.43497923016548157], [-0.11308328807353973, 0.04238823428750038, 0.41911500692367554], [0.6109157204627991, -0.07694437354803085, 0.8472998738288879], [1.0291657447814941, -0.5922536253929138, 0.8760854005813599], [0.9693038463592529, -0.6232919692993164, 0.32787737250328064], [-0.3161027431488037, -1.2721134424209595, -0.7732644081115723], [-0.49058088660240173, -0.6333963871002197, 0.3301255404949188], [0.33502450585365295, 0.22489438951015472, 1.9068617820739746], [-0.4742996394634247, -0.7420029044151306, -0.5347071886062622], [-1.3944193124771118, 0.8160871863365173, -0.6437630653381348], [0.19466079771518707, 0.30193236470222473, 1.7623729705810547], [-0.33532533049583435, 0.2140345722436905, 0.15684500336647034], [-0.8899549841880798, -0.14738334715366364, -0.54461669921875], [0.8593207597732544, -0.9716306924819946, -0.27280691266059875], [0.22049574553966522, 1.291735053062439, 0.051170095801353455], [-0.9218674898147583, -0.26124826073646545, -0.11346432566642761], [0.17752335965633392, 0.10626678168773651, 0.550746738910675], [0.21306371688842773, 0.8635255694389343, -1.1882621049880981], [-1.3952410221099854, 0.06947943568229675, 0.6389212012290955], [0.92474764585495, -0.46760088205337524, -0.939978837966919], [-0.4846755564212799, -0.098309725522995, -0.9214813113212585], [-0.03739052638411522, 0.2734769284725189, -1.9440264701843262], [-0.1632079780101776, 1.7593575716018677, -0.43066492676734924], [0.6626879572868347, 0.25446054339408875, -0.6907721161842346], [0.020523060113191605, -0.5198513269424438, -3.263205051422119], [0.41599318385124207, -0.3745850622653961, 0.4721306562423706], [0.5824952721595764, 0.32171082496643066, 1.2464075088500977], [0.34482401609420776, -0.544492781162262, 1.0587360858917236], [-0.5672481060028076, 0.288511723279953, 0.37385639548301697], [-0.00836534146219492, 0.9664180278778076, -0.7625506520271301], [-0.13970038294792175, 0.68272864818573, 0.12542766332626343], [-0.022183477878570557, 0.39933809638023376, 0.6580039262771606], [-1.4353892803192139, 0.5536222457885742, 1.4300568103790283], [0.392260879278183, 0.26252660155296326, -0.23481525480747223], [0.8726087808609009, 0.11597371846437454, 0.2272310107946396], [-0.9133180379867554, 0.4612734019756317, 0.46222367882728577], [0.9249348044395447, 1.0872681140899658, -0.8836737871170044], [0.7245317101478577, -0.7474638819694519, -1.2613595724105835], [-0.0818047896027565, -1.46780264377594, 0.09722214937210083], [-0.38938072323799133, -0.4919363558292389, 1.554742455482483], [-1.747260570526123, -0.176559716463089, 0.2867828905582428], [-0.14378739893436432, 0.4972107410430908, -0.9276751279830933], [0.05967993289232254, -0.07835900038480759, 0.35389330983161926], [-0.7848580479621887, -0.2317962646484375, -0.027548857033252716], [1.8914227485656738, 0.7857100963592529, -0.24534031748771667], [-0.014989017508924007, 0.7759245038032532, -1.1990082263946533]], "hash": "6084654112833490652381413143787828700469050535682602258076184360928421741451455664744561841811218750126131633525179563802159714071886015689115328237959985", "id": "MD_6084654112833490652381413"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003316231444212575586077 | 10033162314442125755860772234532637195138874658960353194124897557454749013286957189242915070091184113817231962129595090012153387641610970602490249457575166 | 2025-04-16T20:22:06 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.459961 | [
[
0.5053173899650574,
1.2224422693252563,
0.5456775426864624
],
[
-1.0964372158050537,
0.2975486218929291,
-1.3342698812484741
],
[
-1.2508360147476196,
-0.020584765821695328,
0.5733822584152222
],
[
0.20469529926776886,
0.19765612483024597,
0.257438898086... | [] | null | null | null | null | null | null | 6.212026 | 1.80797 | null | CO_1062481055003931005863516 | 10624810550039310058635165250342029190660360402631817822206024998840211274268643205729039092143908604799141868193971158623046581300108341828417934820771126 | 9091273616488940551319434060892409877451363835493500753559020659546918820256197460334187773352255849822822681828084846001449010524316881186107552143472081 | [
[
11.909000396728516,
0,
0
],
[
0,
11.793000221252441,
0
],
[
0,
0,
11.859999656677246
]
] | [
[
9.202739715576172,
3.7452499866485596,
6.8609299659729
],
[
-0.058423999696969986,
4.150909900665283,
6.908269882202148
],
[
11.566800117492676,
10.86520004272461,
4.417359828948975
],
[
8.044859886169434,
1.3320900201797485,
0.5792459845542908
],
[
... | [
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.027_set.000_27"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1975/MD_1192787554925433963131975.json | null | {"dipole": [[0.5053173899650574, 1.2224422693252563, 0.5456775426864624], [-1.0964372158050537, 0.2975486218929291, -1.3342698812484741], [-1.2508360147476196, -0.020584765821695328, 0.5733822584152222], [0.20469529926776886, 0.19765612483024597, 0.25743889808654785], [-1.1432790756225586, -0.6913203001022339, 0.042197972536087036], [0.15873990952968597, -0.11410710215568542, 0.16882891952991486], [-3.1225969791412354, 0.7445889115333557, -0.019218996167182922], [0.02829653210937977, -0.7560760974884033, -0.8421026468276978], [1.7907116413116455, -0.9596477746963501, 0.11294187605381012], [0.6432046294212341, -0.2833525240421295, -0.754403293132782], [0.890633761882782, 1.819453477859497, -0.30310219526290894], [0.825724720954895, 0.09252166002988815, 0.6507035493850708], [0.4953358769416809, 0.014125640504062176, -0.32608839869499207], [-0.5668094754219055, -0.7516846060752869, -0.9323164820671082], [-1.9710499048233032, -1.6232233047485352, 1.02582848072052], [-0.2573941648006439, -0.18340912461280823, -0.2063443958759308], [-0.005840003490447998, -1.9559831619262695, -0.9829332232475281], [0.3046453893184662, 0.7722910046577454, -0.6302401423454285], [-0.9303402900695801, -0.6183374524116516, -0.08780625462532043], [1.125580072402954, -0.39714646339416504, 0.40181097388267517], [-1.756163239479065, -0.9544562101364136, -0.6475158929824829], [-0.13989681005477905, -0.03354312479496002, -0.40545886754989624], [-0.18010680377483368, 0.6554183959960938, -0.04445437341928482], [0.10238698124885559, 0.07109254598617554, 0.30647343397140503], [-0.7835467457771301, -1.7431492805480957, -0.23946844041347504], [0.021564356982707977, -0.901668906211853, 0.044297534972429276], [-0.2179899513721466, -0.13928231596946716, -0.2703540623188019], [0.5671822428703308, 0.49064311385154724, -0.23372407257556915], [-0.8645930886268616, -3.3785946369171143, 1.4072048664093018], [0.5230857729911804, 0.3585691452026367, -0.3433142602443695], [-0.6515005826950073, 2.058032751083374, -0.2581300139427185], [0.6493768692016602, 1.3262429237365723, -0.6671678423881531], [-0.0006623161607421935, 2.3096635341644287, 3.2578890323638916], [-0.44905292987823486, -1.8188518285751343, 2.2373030185699463], [0.3023632764816284, -1.031793475151062, 0.8974013924598694], [-0.35035446286201477, -0.6124938726425171, -0.39767253398895264], [0.2913682162761688, 3.838089942932129, -1.1498430967330933], [-1.0925599336624146, 1.0664174556732178, 0.49137380719184875], [-0.46523648500442505, 0.48812136054039, 0.7900778651237488], [-1.0463947057724, -1.105905532836914, 3.357846260070801], [-1.2677497863769531, -0.43821829557418823, -3.067647933959961], [-0.3700239062309265, -1.4698117971420288, -1.910217523574829], [2.645108699798584, -2.238316059112549, -0.21074150502681732], [0.5723280906677246, 3.1862754821777344, 5.301825523376465], [1.054700493812561, 2.0095319747924805, -0.649217426776886], [0.18763293325901031, -1.756535530090332, -0.6632844805717468], [0.25240981578826904, -0.20466496050357819, 1.2324186563491821], [-0.030097847804427147, -2.210975408554077, 0.44549402594566345], [0.1496484875679016, -1.8016712665557861, -0.8078205585479736], [-0.07547833025455475, 0.3542250096797943, -0.6794782876968384], [0.6424014568328857, -0.5448666214942932, 1.226422905921936], [-0.05751454830169678, 2.3975696563720703, -2.424863338470459], [-0.8157822489738464, 0.28881046175956726, 0.1535375416278839], [0.020004725083708763, 0.1875336915254593, 0.9654554128646851], [1.8211915493011475, 2.020620107650757, -3.1883606910705566], [-1.1419199705123901, -1.4236105680465698, -1.0012353658676147], [-0.6177414655685425, -0.20241574943065643, -0.5835849046707153], [-0.7452846169471741, -0.5252526998519897, 0.4013286232948303], [0.8464878797531128, 1.477962613105774, 0.11767116189002991], [0.3550724387168884, -0.11441820114850998, -0.011328794993460178], [0.3397558629512787, 2.337785243988037, 1.1004759073257446], [-0.5906040072441101, 0.3724314868450165, 0.3513216972351074], [4.821743488311768, 0.7576707005500793, -2.0677902698516846], [0.9164547920227051, -0.20728439092636108, 0.4772147536277771]], "hash": "11927875549254339631319751552151659516103411647049967204223103910004064811734082283121490684477392259418408681200503539628348081286384490436941227785870220", "id": "MD_1192787554925433963131975"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003405326383519900676367 | 10034053263835199006763674437839957152295619657867836792942634627090176438960594598768779363124925481313223976034330663458563620385792342923033630455567649 | 2025-04-16T20:16:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,516.708008 | [
[
-0.17170391976833344,
-1.331500768661499,
0.23183585703372955
],
[
-1.0581406354904175,
-0.9061827659606934,
0.05552400276064873
],
[
-0.027606962248682976,
0.6841977834701538,
-0.17817436158657074
],
[
0.1510317474603653,
0.05154239013791084,
-0.1308028... | [] | null | null | null | null | null | null | 3.824366 | 1.261895 | null | CO_8423133262229785871166839 | 8423133262229785871166839303844417426175014133970131200647677740487964531865412581623968524841164136372014514505659774665596694856178130445408925811996155 | 6640360553982671311025065515289567025343596951684146715095312179795439116330305179519701759361700684085013904134114439153881375775854379489286146862195992 | [
[
12.335000038146973,
0,
0
],
[
0,
12.404000282287598,
0
],
[
0,
0,
12.237000465393066
]
] | [
[
1.2933100461959839,
2.1791999340057373,
1.071720004081726
],
[
4.264639854431152,
4.731979846954346,
1.8836899995803833
],
[
1.530419945716858,
4.542409896850586,
4.7953901290893555
],
[
4.3276801109313965,
1.4435100555419922,
4.480400085449219
],
[
... | [
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_108"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3231/MD_1010438509612430975833231.json | null | {"dipole": [[-0.17170391976833344, -1.331500768661499, 0.23183585703372955], [-1.0581406354904175, -0.9061827659606934, 0.05552400276064873], [-0.027606962248682976, 0.6841977834701538, -0.17817436158657074], [0.1510317474603653, 0.05154239013791084, -0.13080281019210815], [0.07622549682855606, 0.5853203535079956, -1.1591689586639404], [0.051945026963949203, 0.25463640689849854, -0.9737606048583984], [0.23232847452163696, 0.36343416571617126, -0.4394930601119995], [-0.08972790092229843, 0.06747449189424515, 0.44597429037094116], [-0.6984103322029114, 0.3643309772014618, -0.36054015159606934], [-0.1262015700340271, 0.799769937992096, -0.49932366609573364], [-0.058735307306051254, 0.3971439003944397, -0.3822268843650818], [-0.9105119705200195, -0.7116186022758484, -0.7239645719528198], [0.3086166977882385, -1.1157476902008057, -2.303959846496582], [0.018004920333623886, 0.4483746886253357, -0.11456887423992157], [0.41232678294181824, 0.1616298258304596, 0.23187391459941864], [0.4146217405796051, -0.17616993188858032, -0.4476347267627716], [-0.045255016535520554, 0.5021390318870544, 0.4017852544784546], [-0.28590717911720276, -0.7277291417121887, 1.7813780307769775], [0.9509348273277283, -0.225642591714859, -0.009936285205185413], [-0.14242522418498993, -0.605974018573761, 0.14480556547641754], [1.041384220123291, -0.8015326857566833, 1.9196879863739014], [-0.3080274164676666, -0.10995630919933319, -0.19789163768291473], [-0.23819316923618317, -0.030906716361641884, 0.7536916136741638], [0.12368034571409225, -0.32447579503059387, -0.4389330744743347], [-0.3946031332015991, -2.168663740158081, -0.28399839997291565], [0.5938050150871277, 0.3851291537284851, 0.6864408254623413], [0.9125133156776428, 1.3393076658248901, 0.21282614767551422], [-0.03931010887026787, 0.11604160070419312, 0.1535879373550415], [0.025093453004956245, 0.6213651895523071, 1.5157383680343628], [0.16103847324848175, 1.4541938304901123, -0.05672984942793846], [1.6046547889709473, 0.4244305193424225, -0.10311923176050186], [-0.6946930289268494, -0.5064188838005066, -0.05058953911066055], [0.4587963819503784, 0.02370299957692623, 1.1460826396942139], [-0.4142571687698364, 0.8477538824081421, 0.03652200475335121], [-0.7477251291275024, -0.6029015779495239, -1.9658150672912598], [-1.4197205305099487, -0.6871535181999207, -0.3445807993412018], [0.16082146763801575, 0.23966950178146362, 0.4131793677806854], [2.5761795043945312, -0.942878007888794, -0.012501217424869537], [-0.09624461829662323, 0.027473265305161476, 1.5311232805252075], [0.9798988103866577, -0.49898940324783325, -1.2710943222045898], [0.06036487594246864, 0.03046705760061741, -0.40766075253486633], [0.07798618823289871, -0.40135127305984497, 0.6263731718063354], [-0.2034735083580017, 1.1952580213546753, -0.13263961672782898], [-0.8547565340995789, -0.6098451018333435, -0.528857409954071], [-0.5218923091888428, -0.7553057670593262, 0.9663228988647461], [0.07581977546215057, 1.3849252462387085, -0.6157185435295105], [0.5138930678367615, -0.9553263187408447, 0.04131300002336502], [0.9953619837760925, -0.2565251290798187, 1.498468279838562], [-0.8896119594573975, -0.20391058921813965, -0.7265567183494568], [0.050613708794116974, -2.3311848640441895, -0.13823844492435455], [-0.46497270464897156, 1.9993001222610474, -0.016611898317933083], [-0.6655865907669067, 0.8179532885551453, -0.22111178934574127], [-0.550813615322113, 0.00948377139866352, -0.41959065198898315], [0.2610924541950226, 0.6220377683639526, -0.4897169768810272], [-0.2996106445789337, 0.17057880759239197, 0.5960639715194702], [1.9044547080993652, -0.48673707246780396, -0.14993131160736084], [0.017832143232226372, 0.772139310836792, 1.5661555528640747], [-0.4496139585971832, 3.797811985015869, -0.015767032280564308], [-0.9589577317237854, -0.18319624662399292, 0.3673180937767029], [0.9350299835205078, -1.6303211450576782, 0.15310199558734894], [-0.15716074407100677, -1.910390853881836, -1.0945000648498535], [0.021896542981266975, -0.4741607904434204, 0.40025392174720764], [-1.4347295761108398, 1.5658938884735107, -0.13645769655704498], [-0.7492523789405823, 0.14681769907474518, -0.33595216274261475]], "hash": "10104385096124309758332311826878807954054331782154666185841052315716626603243721193736877165619042545648457513590155580844550511082811907894116483236098559", "id": "MD_1010438509612430975833231"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003853535339105015074660 | 10038535353391050150746603874503347313670597444607441139177985830288458934835779784420778009102445358602292268314996939572490239899996420854780425311851650 | 2025-04-16T21:21:56 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.956055 | [
[
0.016760507598519325,
-0.43344584107398987,
-0.14336779713630676
],
[
-0.8818343877792358,
1.4055557250976562,
-0.4187247157096863
],
[
0.07441698014736176,
-0.46228229999542236,
-0.037979308515787125
],
[
-1.0632010698318481,
0.2661379873752594,
0.29654... | [] | null | null | null | null | null | null | 6.639323 | 1.633925 | null | CO_4495771576213922676796140 | 4495771576213922676796140550204718623829431337149235897536444896252233973943382799918936393216557410230248266066544369897786724480638962621840152474767587 | 11684400729627770377036106994371097906563630493920968931562136988329963241530100989560696136298701427177788455959363845290443052728864013302901825964408872 | [
[
12.026000022888184,
0,
0
],
[
0,
12.128999710083008,
0
],
[
0,
0,
11.899999618530273
]
] | [
[
5.018789768218994,
3.0160698890686035,
7.29364013671875
],
[
1.344099998474121,
2.348289966583252,
1.5618499517440796
],
[
4.923419952392578,
5.017829895019531,
5.154419898986816
],
[
0.856427013874054,
1.705180048942566,
10.156200408935547
],
[
... | [
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_186"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1867/MD_1321123474635453172691867.json | null | {"dipole": [[0.016760507598519325, -0.43344584107398987, -0.14336779713630676], [-0.8818343877792358, 1.4055557250976562, -0.4187247157096863], [0.07441698014736176, -0.46228229999542236, -0.037979308515787125], [-1.0632010698318481, 0.2661379873752594, 0.29654639959335327], [1.2591874599456787, -0.5978108048439026, -0.7208396196365356], [-4.172107219696045, 1.2941874265670776, 1.7722007036209106], [-0.4750380516052246, 0.20189844071865082, 0.10360568761825562], [-1.3098644018173218, -0.4579988420009613, 1.5055217742919922], [0.7621726989746094, -0.2337549328804016, -0.36707794666290283], [-0.3922197222709656, 0.5944986939430237, 2.2819907665252686], [-0.8384547233581543, 1.9499127864837646, 0.6817387938499451], [-1.5073914527893066, -3.951951742172241, -0.5339394211769104], [0.4158132076263428, -0.04705272987484932, 0.2515474855899811], [-0.07491937279701233, -0.10017583519220352, 0.13229508697986603], [0.9808773994445801, -1.0609934329986572, 0.5828927159309387], [-0.8610208034515381, 0.2429250329732895, 0.5481118559837341], [-0.3299136757850647, -1.8276666402816772, -0.5352707505226135], [-0.49240225553512573, -1.5907697677612305, -1.1099257469177246], [1.455877423286438, -0.6672069430351257, 1.0848126411437988], [0.43463417887687683, -0.012359807267785072, -0.2700722813606262], [-1.0427355766296387, -1.476577877998352, -0.3126122057437897], [1.9317022562026978, 5.244952201843262, 2.0158281326293945], [-0.7320424318313599, 0.8820518851280212, 0.3981913626194], [-0.2575571835041046, -0.10434410721063614, -0.9582100510597229], [0.8054057955741882, 0.23679859936237335, -0.3180290162563324], [0.48685380816459656, -0.0888146460056305, 0.6658123731613159], [1.0520614385604858, -0.5842235684394836, 0.1152029037475586], [1.49012291431427, 0.34591159224510193, 0.7817974090576172], [-0.34969985485076904, 0.1736183762550354, 2.5200040340423584], [-0.49261513352394104, 0.8883300423622131, 0.7989729046821594], [0.36261191964149475, 0.38255444169044495, 0.5256579518318176], [-0.4873731732368469, 0.2285083383321762, 0.004685064312070608], [1.1539393663406372, 0.06372170895338058, -0.8659403324127197], [0.396837443113327, 1.2761814594268799, 0.21124286949634552], [-0.1887200027704239, -0.5819136500358582, 0.15215222537517548], [0.08464277535676956, 0.758510410785675, 0.18502429127693176], [-0.28289127349853516, -1.8931463956832886, 0.5152717232704163], [-0.6466380953788757, -0.7354738116264343, -2.251415729522705], [-0.7337563037872314, -0.44355180859565735, 0.3676590025424957], [0.5442567467689514, 0.18529631197452545, 0.03928902745246887], [0.8694586157798767, -1.27583646774292, 0.762078046798706], [2.75938081741333, -4.380677223205566, -4.15645170211792], [-1.400309681892395, -0.2878226637840271, -0.6559773683547974], [-0.4330318868160248, -1.6181766986846924, -2.321474313735962], [0.93671715259552, 0.636918842792511, -0.12335535883903503], [-0.47086256742477417, -0.0449649952352047, 0.08810913562774658], [0.6854874491691589, 0.7742681503295898, 0.7251652479171753], [0.10518486052751541, -1.448517918586731, -0.5792540907859802], [-0.5227705836296082, -0.7116453647613525, 0.06002497300505638], [0.6628633141517639, 0.44572851061820984, -0.4309508204460144], [1.5136665105819702, -0.4267933666706085, 0.7667924165725708], [-0.25722241401672363, 0.37173575162887573, -0.43307045102119446], [-0.7629805207252502, 0.8114766478538513, -0.4363984763622284], [-0.17752233147621155, -0.11165683716535568, 0.09436976909637451], [-0.7005289196968079, -0.1416955590248108, 0.15029743313789368], [0.6764500141143799, -0.03225243091583252, -0.179692342877388], [2.1736955642700195, 5.521456718444824, 0.6409189105033875], [-0.33123111724853516, 2.1591744422912598, 0.22537879645824432], [-0.9680110812187195, -1.3516104221343994, -2.907885789871216], [-0.4188537895679474, -0.16214610636234283, -1.2743642330169678], [0.33867189288139343, 0.09590575098991394, 0.2928136885166168], [-1.3865481615066528, 1.3658579587936401, 0.4233347177505493], [-0.485573410987854, 1.2164238691329956, -0.39390894770622253], [1.4981889724731445, -0.6754797101020813, -0.030679430812597275]], "hash": "1321123474635453172691867252800684784856044552488013588864531044713362422922784205824305349369741807827641828153787920882972361780867084942041798530513310", "id": "MD_1321123474635453172691867"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1003915812552446995842726 | 10039158125524469958427260897283388260509451647793583253303547223187759163163113716725075252538596991200167153697095290307462718689591301896136022985338377 | 2025-04-16T17:32:32 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.977539 | [
[
0.22944936156272888,
-0.11419451981782913,
0.305813193321228
],
[
0.36994266510009766,
-1.6224504709243774,
-0.35130369663238525
],
[
0.17927993834018707,
0.0756392851471901,
0.6361598372459412
],
[
1.3439357280731201,
0.260707288980484,
0.03535678237676... | [] | null | null | null | null | null | null | 3.5466 | 1.418726 | null | CO_8251666100581923533139613 | 8251666100581923533139613036886302935975651962137476091019808416239480321665861096036676134368497193894583062833010948566612678603367055774911992122884067 | 6408575686436688819728442964605102007156847212904129705765681033429694528001105759396550925246178156530807079098127910351600952217555293865931756425822907 | [
[
11.805999755859375,
0,
0
],
[
0,
12.366999626159668,
0
],
[
0,
0,
11.821000099182129
]
] | [
[
1.0317399501800537,
1.5503300428390503,
1.4931000471115112
],
[
3.8643600940704346,
5.136600017547607,
1.6955599784851074
],
[
1.5800600051879883,
4.623809814453125,
4.317090034484863
],
[
4.122399806976318,
1.8756500482559204,
4.796350002288818
],
[... | [
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_130"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4361/MD_6590568145819831623604361.json | null | {"dipole": [[0.22944936156272888, -0.11419451981782913, 0.305813193321228], [0.36994266510009766, -1.6224504709243774, -0.35130369663238525], [0.17927993834018707, 0.0756392851471901, 0.6361598372459412], [1.3439357280731201, 0.260707288980484, 0.035356782376766205], [2.322706937789917, 1.6001250743865967, -0.1584627479314804], [0.16238214075565338, -0.17741897702217102, 1.1619735956192017], [-0.8904033899307251, -0.5457485318183899, 0.8324460983276367], [-0.5443179607391357, -0.11251302063465118, -0.04842827096581459], [0.2880159914493561, 0.21546050906181335, -0.08270981907844543], [0.01918814331293106, 0.675724983215332, 0.4825358986854553], [-0.03752679377794266, -1.1930298805236816, -0.1918022334575653], [0.1165352538228035, -0.11812213808298111, 1.593047857284546], [0.18018753826618195, -0.2501524090766907, 0.9345486760139465], [-0.03225603327155113, 1.4105082750320435, 0.7041721940040588], [-0.2884068191051483, 0.37929993867874146, 0.5769786834716797], [-0.7761872410774231, -0.25006550550460815, -0.6467049717903137], [2.504866361618042, 0.7512922883033752, 0.45919695496559143], [0.8572911620140076, -0.9300965666770935, 1.1655726432800293], [0.23783938586711884, -0.08941885083913803, -0.5166847705841064], [-0.4893158972263336, 0.15739110112190247, 0.48239758610725403], [-0.22191911935806274, 0.1592983454465866, 2.1498169898986816], [-0.5197978615760803, 0.23507647216320038, -0.4076879918575287], [0.42103666067123413, -0.2946823537349701, -0.3155360519886017], [0.7475050687789917, 0.4665575325489044, 3.435394287109375], [1.6101548671722412, 0.3134292960166931, 0.02076680026948452], [0.491272509098053, -0.12467382103204727, -2.5157878398895264], [0.4944889545440674, -0.29853951930999756, -0.26895231008529663], [-0.4636208117008209, 0.4702876806259155, 0.6585037708282471], [0.22171753644943237, -1.8299143314361572, -0.35579901933670044], [0.33668646216392517, -0.49550607800483704, -0.3064235746860504], [-0.837437093257904, 0.6155107617378235, -0.6445513963699341], [1.392327904701233, -1.4053618907928467, -0.10883788019418716], [-2.776674270629883, 0.3852520287036896, 0.22633986175060272], [-0.1975466012954712, -0.299923300743103, -0.039254575967788696], [-0.6810008883476257, -0.9675585627555847, -2.418911933898926], [-0.5967119336128235, 1.1211788654327393, -0.44032302498817444], [0.2951585352420807, 1.02921724319458, 0.21724535524845123], [0.14735814929008484, -0.3020290434360504, -0.7028866410255432], [1.1970901489257812, -0.12616659700870514, 0.6817038059234619], [0.24383416771888733, -0.7512850761413574, -2.180462598800659], [0.7125236392021179, 0.3846288025379181, -1.8674076795578003], [0.14335031807422638, -0.23994974792003632, 0.5812451839447021], [0.16893433034420013, 0.23356467485427856, 0.2680303156375885], [-0.0032689005602151155, 0.27054741978645325, -1.1265206336975098], [-1.4763069152832031, -1.4688069820404053, 0.607652485370636], [0.6218973994255066, -1.7880587577819824, 0.03231876716017723], [-0.19574373960494995, -1.160902500152588, -0.7769914865493774], [0.3391459882259369, 1.8385624885559082, 0.30722522735595703], [-0.22175301611423492, 0.10403403639793396, -1.6881040334701538], [-1.570048213005066, -0.953963577747345, 0.24250902235507965], [0.8545755743980408, -0.3409457504749298, 0.7628998160362244], [-0.282964825630188, 0.8530442118644714, -0.6435049772262573], [-1.1354490518569946, 0.13474637269973755, -2.5449936389923096], [0.013698837719857693, -0.20919163525104523, 0.006861245725303888], [-0.5214181542396545, 0.17050012946128845, -0.6196559071540833], [-0.7201680541038513, 0.5080360770225525, 0.12962885200977325], [0.1048511266708374, 1.4431190490722656, 1.0660580396652222], [-1.0455220937728882, 0.19442734122276306, -0.23310443758964539], [0.2971305549144745, -0.19744117558002472, 2.678596258163452], [0.3208978474140167, 0.58344966173172, 0.1638224720954895], [-1.650494933128357, -0.919725239276886, -0.23701611161231995], [-0.5904651284217834, 1.2534338235855103, 0.05066204443573952], [0.23134683072566986, 1.8734965324401855, -0.6092208623886108], [-1.4532883167266846, -0.5904291868209839, -0.6087390184402466]], "hash": "659056814581983162360436174544567742222101499307324099738183945202630540831300906225684397270506263927084025621613047662476315322701657085676404536123649", "id": "MD_6590568145819831623604361"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1004971415018691354586882 | 10049714150186913545868824587015953105083034290802250226967564730589320706126072855166903702130271977085363568560181328227080172242361711808145508588838828 | 2025-04-16T21:09:02 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.742188 | [
[
-1.0631537437438965,
0.5754468441009521,
-0.7279862761497498
],
[
-0.4149390161037445,
-0.7660905122756958,
1.0293868780136108
],
[
0.6023940443992615,
-0.001310748397372663,
0.09743709862232208
],
[
1.8694593906402588,
1.0558878183364868,
-1.50552129745... | [] | null | null | null | null | null | null | 4.698872 | 1.39851 | null | CO_2508082643594731318466214 | 2508082643594731318466214426878826959400879780893863182210462383918993796174912595882013896551274879060265562332745791645948048559970523506503942256294688 | 6483699914482341092902626901853228511005087379094222869728393887465219824807930834224655685706167333191847078953259973621019853522597740464294100014675858 | [
[
12.340999603271484,
0,
0
],
[
0,
12.390999794006348,
0
],
[
0,
0,
12.12399959564209
]
] | [
[
0.3409320116043091,
11.983099937438965,
6.185050010681152
],
[
9.341340065002441,
2.9488399028778076,
5.651209831237793
],
[
1.7470500469207764,
2.1748099327087402,
0.4127979874610901
],
[
0.8923050165176392,
2.9804699420928955,
10.132499694824219
],
... | [
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_107"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8957/MD_1254281496192072036348957.json | null | {"dipole": [[-1.0631537437438965, 0.5754468441009521, -0.7279862761497498], [-0.4149390161037445, -0.7660905122756958, 1.0293868780136108], [0.6023940443992615, -0.001310748397372663, 0.09743709862232208], [1.8694593906402588, 1.0558878183364868, -1.505521297454834], [3.2969954013824463, -0.37203964591026306, 2.6939845085144043], [-0.32857516407966614, 1.1823166608810425, 0.4511658549308777], [-0.33507078886032104, -0.35254502296447754, 0.16600841283798218], [-1.8770688772201538, 3.6250410079956055, -1.1800756454467773], [2.171665906906128, -0.5711572170257568, 0.9713612198829651], [0.3597153425216675, 0.1872914880514145, 0.41506654024124146], [-0.8445205092430115, 0.2800162732601166, 0.2498880922794342], [-0.00824038591235876, -0.5159093141555786, -0.1364355832338333], [0.2542862296104431, 0.9305105209350586, 1.641855001449585], [-0.07404828816652298, -0.23112057149410248, -0.3339749872684479], [0.5939474701881409, -0.07387088239192963, -0.9142040610313416], [-0.7727702260017395, 0.057842109352350235, -0.40041384100914], [1.0116791725158691, -1.159909963607788, -0.5482290983200073], [-0.3851265609264374, 0.28556010127067566, 0.026084356009960175], [-0.6637868285179138, -0.006201501004397869, -0.024309780448675156], [0.609700083732605, 1.5293147563934326, 0.4207996129989624], [0.2986721992492676, 0.5163407921791077, -0.5161139965057373], [0.28321319818496704, -0.12197981774806976, -0.3428308963775635], [0.0432814359664917, 0.39889535307884216, -1.221837043762207], [-1.3648778200149536, -1.3516706228256226, -2.264465093612671], [-0.9933781027793884, 0.4686961770057678, -0.32201626896858215], [-2.5594544410705566, 1.0331926345825195, -0.8655058145523071], [0.1803022027015686, -0.941789448261261, -0.7567533254623413], [-0.4692736268043518, -1.8515716791152954, -0.309013694524765], [-1.0503588914871216, 2.257030963897705, -1.43431556224823], [0.25723373889923096, -1.1002181768417358, 0.01731586642563343], [-1.6724908351898193, -0.280073881149292, 1.1508021354675293], [0.1618051826953888, -0.156482994556427, -0.479951411485672], [-0.07798156142234802, -0.2716154456138611, 0.3783259987831116], [0.10141818970441818, -0.35312867164611816, -0.013106455095112324], [1.1289368867874146, 0.3866044282913208, -0.4136982262134552], [-0.10315008461475372, -2.788925886154175, 0.07701071351766586], [-0.6793487071990967, -0.3668614625930786, -0.9749376177787781], [1.2818471193313599, 0.7913521528244019, 0.1387917548418045], [-0.016789304092526436, 4.433106422424316, -0.7040790915489197], [1.1632930040359497, -0.9222469925880432, 0.17407962679862976], [-1.1071782112121582, 0.11163215339183807, 0.30103710293769836], [0.6052032113075256, 0.32243794202804565, 0.5975989103317261], [0.32631105184555054, 0.23216496407985687, -0.12749329209327698], [-0.022613367065787315, -3.8571932315826416, 2.683457374572754], [-0.30504339933395386, 0.029080204665660858, 0.5673612356185913], [-0.2219083160161972, 0.9207130670547485, 0.17084363102912903], [0.1417238414287567, -0.1213848665356636, -0.05596726015210152], [0.05569523572921753, 0.4613741636276245, 0.08077429234981537], [0.38917142152786255, 0.5284136533737183, 0.3968775272369385], [0.9451873898506165, 0.26507148146629333, -0.3502994477748871], [-0.315105140209198, -0.1763298511505127, 0.034800395369529724], [0.3580945134162903, -4.006533145904541, 0.6080361008644104], [0.045388199388980865, -0.3358452022075653, -0.28589484095573425], [-1.8488329648971558, 0.27108579874038696, 0.7258383631706238], [-0.34514695405960083, 0.04529615119099617, -0.4068986773490906], [-0.31816989183425903, 0.043841421604156494, 0.10010179132223129], [0.6001808643341064, -0.4483998715877533, 0.056548841297626495], [-1.1531825065612793, 0.9259247183799744, -0.7740825414657593], [0.09339326620101929, -0.9797918796539307, 0.40161556005477905], [-0.3767586648464203, 0.2351001352071762, 0.22953318059444427], [1.2015212774276733, 0.02885960415005684, -0.17507463693618774], [-0.3776852786540985, 0.13371433317661285, 0.37497997283935547], [1.3820101022720337, -0.42156320810317993, 0.7763317227363586], [0.3320903778076172, 0.35520508885383606, 0.35944947600364685]], "hash": "12542814961920720363489572082290610915568657902459423019918429840967247216311339905766224729023599488086047686806798235883108540408689764997698509140355111", "id": "MD_1254281496192072036348957"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005178378898400892517219 | 10051783788984008925172192993497821230379171398978603321083364703493348931482641548188448898195355218820037372302700699150846579764397296028692323638702111 | 2025-04-16T17:08:59 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.885742 | [
[
-0.44522354006767273,
0.22862455248832703,
-1.3416807651519775
],
[
1.7990055084228516,
-0.7385761141777039,
-0.5174828767776489
],
[
-1.857163906097412,
0.4816092848777771,
-0.9408807754516602
],
[
-1.2391586303710938,
-0.9518476128578186,
-2.0492115020... | [] | null | null | null | null | null | null | 4.544215 | 1.421199 | null | CO_6777020143500791775244667 | 6777020143500791775244667508499063716071406382246821270582275711388442453882753911991834188369539857586332268318317712667375356092223125288591456420869376 | 5319951700411939986778324118865591673158422657412901006259631382812222609340277634795073567557226875035042850665128402026232053454053887959995200050402757 | [
[
12.298999786376953,
0,
0
],
[
0,
12.406999588012695,
0
],
[
0,
0,
11.83899974822998
]
] | [
[
9.570219993591309,
3.153140068054199,
0.42898499965667725
],
[
5.029489994049072,
5.947360038757324,
2.845590114593506
],
[
3.6543500423431396,
5.233409881591797,
6.408999919891357
],
[
3.649369955062866,
2.5450000762939453,
7.162930011749268
],
[
... | [
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_99"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0144/MD_1163839589243376860100144.json | null | {"dipole": [[-0.44522354006767273, 0.22862455248832703, -1.3416807651519775], [1.7990055084228516, -0.7385761141777039, -0.5174828767776489], [-1.857163906097412, 0.4816092848777771, -0.9408807754516602], [-1.2391586303710938, -0.9518476128578186, -2.0492115020751953], [0.5836296081542969, -0.08210509270429611, -0.8767775297164917], [1.9065037965774536, 2.3358514308929443, -3.3998422622680664], [-0.9799055457115173, 0.11798843741416931, 1.4259744882583618], [0.048389703035354614, -0.12673841416835785, 0.0971275344491005], [-0.4146387279033661, 0.5384466052055359, -0.723138689994812], [1.193953514099121, -0.1591569483280182, -0.15815730392932892], [-0.5067412853240967, -0.20864295959472656, 1.235944151878357], [-0.7287833094596863, -0.5509997606277466, -0.3242737054824829], [-1.3530168533325195, -1.6391409635543823, -0.26602742075920105], [-0.3306572437286377, 0.053864095360040665, 0.3749033510684967], [0.07020243257284164, -0.1949477195739746, 0.48538005352020264], [-0.1155577152967453, 0.36823853850364685, -1.145314335823059], [-0.5119503736495972, -1.6658064126968384, -1.008638620376587], [0.1968616545200348, -3.0694735050201416, 2.352638006210327], [0.3774965703487396, 1.4384762048721313, 1.2253245115280151], [-0.43650954961776733, -0.24987368285655975, -1.895638346672058], [0.8534175157546997, 0.32659798860549927, 0.10179048776626587], [-0.2851075828075409, -0.0400984100997448, 0.35924071073532104], [0.9535084962844849, -0.7720076441764832, 2.0938940048217773], [0.7784570455551147, 0.5392313003540039, 0.35804566740989685], [-0.2563683092594147, -0.036661360412836075, -0.16826944053173065], [-0.1116563230752945, -0.9291118383407593, 0.6585813760757446], [-0.11789228022098541, 0.6434201002120972, -0.3581598103046417], [0.916776180267334, 1.375223994255066, 0.3600943088531494], [2.114842414855957, -0.1855868548154831, 0.8105505704879761], [-0.38744106888771057, -0.009345445781946182, 0.5523634552955627], [0.13919644057750702, -0.07339830696582794, 1.2706371545791626], [-0.09316340833902359, -0.5122475624084473, 0.576254665851593], [2.722630500793457, 1.6337124109268188, -0.01716931350529194], [-0.25676682591438293, -0.06793265789747238, -0.8145511746406555], [0.03601755574345589, -1.3445388078689575, -1.7871779203414917], [0.18925632536411285, -0.253682017326355, 0.3632187247276306], [-0.9134420156478882, -0.5159221887588501, 0.516085684299469], [-0.26610249280929565, -0.5334725379943848, 0.17873281240463257], [0.9045500755310059, -1.5690444707870483, 0.6276726126670837], [-0.47281044721603394, -0.21508049964904785, 0.2321808934211731], [-1.845515251159668, 1.6234279870986938, 1.4137133359909058], [1.0578397512435913, 1.4506919384002686, -0.45373544096946716], [0.9879072904586792, 0.6633800864219666, -0.41131171584129333], [-0.14300423860549927, 0.33879631757736206, 0.008050124160945415], [-2.0890183448791504, -0.11562354117631912, 0.14693546295166016], [0.9218778014183044, -0.6570125222206116, -0.015611223876476288], [0.48637816309928894, 0.387271910905838, 0.4330107867717743], [-0.07590102404356003, -0.0375751294195652, 0.18431930243968964], [-0.772445797920227, -2.2517077922821045, 0.6707668900489807], [-1.1356006860733032, 0.8562971949577332, -0.32978203892707825], [0.2827051281929016, 0.3541211187839508, -0.05734382942318916], [-0.27993452548980713, 0.6821075081825256, -0.09637265652418137], [-0.3130713999271393, 0.30726173520088196, 0.24629676342010498], [-0.04814956337213516, 0.4825441241264343, -0.3529229760169983], [0.04745485261082649, 0.3922315537929535, 0.04457470029592514], [0.18585115671157837, -0.6062753796577454, 0.32678258419036865], [-0.2296581268310547, 3.890439987182617, 0.30459293723106384], [1.0246416330337524, 0.31748032569885254, 0.40118876099586487], [-0.5054783821105957, 1.1977484226226807, 0.28775733709335327], [-1.9831175804138184, 0.7141197919845581, -0.9336631894111633], [-0.2703782320022583, 0.026324497535824776, 0.5703956484794617], [-0.34318211674690247, -0.7638978958129883, -0.5986093878746033], [-0.3526134192943573, -1.2652645111083984, 0.4368648827075958], [1.687882423400879, -1.373298168182373, -0.6913783550262451]], "hash": "11638395892433768601001449602196821091614893946655542754533335505524889449132939923846659094989589345886689049412255050675009655268365883656255128970105976", "id": "MD_1163839589243376860100144"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005128662241370163493952 | 10051286622413701634939526106705963851429634455286650635453653266944095869568338005858924249637893806663554958112591211674747823444795981678617965102731882 | 2025-04-16T15:43:48 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.041992 | [
[
-1.2708731889724731,
-1.124259114265442,
-0.6155226230621338
],
[
0.2212567925453186,
-0.40435996651649475,
-0.6615196466445923
],
[
-0.15427492558956146,
1.3556809425354004,
-1.1080065965652466
],
[
0.5623881816864014,
0.6565373539924622,
0.378809899091... | [] | null | null | null | null | null | null | 8.660946 | 1.644328 | null | CO_7796151319564595815613610 | 7796151319564595815613610180510787797804790457656289803837369184019167162636070127657261832138096409577695784543173984397102161063050476356209756263309231 | 1893751588739016810973124432758609760797054322569393150587201447712256951909990206180380787216810156017787440720904840023487826462735366679946418298132442 | [
[
11.928999900817871,
0,
0
],
[
0,
12.062000274658203,
0
],
[
0,
0,
12.1899995803833
]
] | [
[
4.898079872131348,
-0.07535099983215332,
8.483320236206055
],
[
10.27649974822998,
0.5798450112342834,
2.0060999393463135
],
[
2.688469886779785,
10.818499565124512,
12.124199867248535
],
[
4.687170028686523,
5.930039882659912,
2.4972100257873535
],
... | [
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_10"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6887/MD_7356832944710609489246887.json | null | {"dipole": [[-1.2708731889724731, -1.124259114265442, -0.6155226230621338], [0.2212567925453186, -0.40435996651649475, -0.6615196466445923], [-0.15427492558956146, 1.3556809425354004, -1.1080065965652466], [0.5623881816864014, 0.6565373539924622, 0.3788098990917206], [-0.3546096384525299, -0.45018935203552246, -0.30639323592185974], [0.46632149815559387, -0.322221964597702, 0.7707570791244507], [-0.06092177331447601, -0.6816133260726929, 0.18771110475063324], [0.17856723070144653, -0.13800345361232758, 0.13748973608016968], [6.207329273223877, 0.2680565416812897, -5.412661552429199], [-0.0326000452041626, 0.5326451659202576, 0.12259791046380997], [1.0271387100219727, -0.038110435009002686, 0.4077841639518738], [1.219192385673523, 0.995182991027832, -2.4834141731262207], [-0.1335955560207367, -0.22263850271701813, 0.24790319800376892], [1.0964906215667725, 0.43905648589134216, 1.6961902379989624], [-0.4612569212913513, 2.5399680137634277, -1.1087727546691895], [-2.543942451477051, 1.5903023481369019, -2.006842613220215], [0.5887749195098877, 0.4075902998447418, 0.5384157299995422], [0.5313066244125366, 0.27881813049316406, -0.48783135414123535], [-0.481839120388031, -0.3910776376724243, 0.1688309758901596], [-0.09229643642902374, -0.2120332270860672, 2.0748822689056396], [-0.4382985234260559, 0.16206589341163635, -0.14190690219402313], [-0.35231518745422363, 0.019478676840662956, -0.40318188071250916], [-0.6993750333786011, -0.9363114237785339, -1.3955177068710327], [-0.1503673642873764, 1.281476378440857, -0.3270649015903473], [0.008903730660676956, -0.4119400978088379, 1.0839884281158447], [-0.22626890242099762, 1.021782636642456, -1.3931301832199097], [-1.179116129875183, -1.398391604423523, -1.6570940017700195], [0.7720035314559937, -0.12672196328639984, 0.9346649050712585], [0.7785542011260986, -0.9224033355712891, -0.5153056383132935], [0.517688512802124, -1.6727566719055176, 1.6646957397460938], [1.6720881462097168, 1.3319363594055176, 0.07713001221418381], [0.018656952306628227, 0.20321741700172424, 0.23506979644298553], [-1.5440683364868164, 0.23371276259422302, -0.46514391899108887], [-0.9132028818130493, -0.1185067743062973, -1.0970542430877686], [-1.3684043884277344, 0.8423545956611633, 0.09172770380973816], [0.23589666187763214, 2.0133249759674072, 1.2207746505737305], [1.3144276142120361, 0.38468435406684875, -0.3120429515838623], [0.2453346699476242, -0.22433800995349884, -0.538084089756012], [-7.3273468017578125, -1.9416184425354004, 4.189520835876465], [0.5147965550422668, 0.8494611382484436, 0.31320562958717346], [-0.27759069204330444, -0.3686288297176361, 0.3239265978336334], [0.317203164100647, 0.4001891314983368, 1.239348292350769], [-0.753867506980896, -1.7280702590942383, -2.2430009841918945], [0.503217339515686, -0.9362810850143433, -1.0832576751708984], [-0.48687130212783813, -0.018692433834075928, 1.110909342765808], [-0.0608595535159111, -1.156224012374878, 0.5418152809143066], [1.1491416692733765, -1.0576963424682617, 0.8308926224708557], [0.3844287693500519, -2.314382553100586, 0.2463250458240509], [-1.2999513149261475, -0.8802295327186584, 1.0385950803756714], [-1.1989712715148926, 0.5055848360061646, -0.027970002964138985], [-0.5958248972892761, 0.4472382664680481, 0.3171353042125702], [1.1211681365966797, 0.20005187392234802, 3.1190319061279297], [0.2601473033428192, 0.019512616097927094, -0.7164713144302368], [0.25308758020401, -0.4143589735031128, 0.33009210228919983], [0.36762815713882446, -0.17057675123214722, 0.24770008027553558], [0.9744398593902588, -0.5344623923301697, -0.25941401720046997], [0.4310300052165985, 1.3360217809677124, -0.7907983064651489], [-0.2911321818828583, 1.1359920501708984, 0.025084711611270905], [0.43178796768188477, -0.22997231781482697, 0.39378347992897034], [-0.3805520534515381, -0.8124012351036072, -1.2081515789031982], [2.202336072921753, -0.6614039540290833, 2.636357307434082], [-1.231025218963623, -0.48454752564430237, -0.07356131821870804], [-0.1783142387866974, 0.35742396116256714, 0.5967504978179932], [-0.03274145722389221, 1.695582389831543, -0.7004106640815735]], "hash": "7356832944710609489246887235380453442537108190459541805160348464592471218642586050731305441565389088667908879852038849223404971977972828234207069069213099", "id": "MD_7356832944710609489246887"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005212431033520240217878 | 10052124310335202402178786693509105098366010315194535568048498154648943780706795551099151191151403048762433678588898098594964171690984528036526092880441295 | 2025-04-16T16:02:31 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.853516 | [
[
-0.06876518577337265,
-0.8302451968193054,
0.9282654523849487
],
[
-0.06270303577184677,
0.5621907114982605,
-0.19479705393314362
],
[
0.7339995503425598,
0.2646549642086029,
0.3049318194389343
],
[
-1.0556862354278564,
0.7246484756469727,
0.249321416020... | [] | null | null | null | null | null | null | 4.519423 | 1.516961 | null | CO_2081413619386069734436838 | 2081413619386069734436838944417925059264162813674076280746278494058901859515405483613074108308222174230963002231245052816060454801541991135878045731174586 | 10348712296155677787469984656589266020972704776727005044117141752345985818810737457934213344152351712657405627235438788485295214248201602684623534116236224 | [
[
12.107000350952148,
0,
0
],
[
0,
11.723999977111816,
0
],
[
0,
0,
11.70199966430664
]
] | [
[
7.473549842834473,
7.644509792327881,
8.504289627075195
],
[
3.1478099822998047,
10.153599739074707,
4.973959922790527
],
[
2.0271999835968018,
6.2675299644470215,
3.599679946899414
],
[
1.188770055770874,
7.902379989624023,
8.782859802246094
],
[
... | [
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_61"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4148/MD_6714354474660992825674148.json | null | {"dipole": [[-0.06876518577337265, -0.8302451968193054, 0.9282654523849487], [-0.06270303577184677, 0.5621907114982605, -0.19479705393314362], [0.7339995503425598, 0.2646549642086029, 0.3049318194389343], [-1.0556862354278564, 0.7246484756469727, 0.24932141602039337], [0.9262800216674805, 1.52835214138031, -0.8208149075508118], [-0.1968400627374649, 1.7907949686050415, -0.5533929467201233], [0.5490261912345886, 0.8486851453781128, 0.33089789748191833], [-0.45067426562309265, -0.16800667345523834, 0.40142273902893066], [-0.6548075079917908, 0.1568840891122818, -0.525626540184021], [-2.357996702194214, 1.90099036693573, -1.739906668663025], [-0.09004157781600952, 0.33187952637672424, 0.3041800260543823], [-1.0761547088623047, 0.35557225346565247, -1.0946589708328247], [-0.5502073168754578, -0.6959282159805298, -0.3161947727203369], [-1.1022282838821411, -3.5603444576263428, -1.7662485837936401], [-0.6063237190246582, -0.39424318075180054, -0.6572017073631287], [-1.0661100149154663, -3.016354560852051, -0.9962633848190308], [-0.015955237671732903, -0.12712819874286652, -1.1453272104263306], [1.9450230598449707, -0.36862367391586304, -0.9179141521453857], [0.11327508836984634, 0.43137454986572266, 0.7260743975639343], [-0.362684965133667, -1.3076733350753784, -0.3189448416233063], [1.0726158618927002, -0.9437434673309326, -0.30739080905914307], [0.09030794352293015, -0.09773380309343338, -0.2470439374446869], [-0.6251503825187683, 0.42660361528396606, 0.614301323890686], [0.8757064342498779, 1.2369762659072876, 0.3897632956504822], [-0.06470643728971481, 1.3063044548034668, -2.127443313598633], [1.4593653678894043, -2.705648422241211, 1.5387887954711914], [-0.39272984862327576, 0.6175733208656311, -0.3115004599094391], [0.9618666768074036, -0.42600247263908386, 0.6068317890167236], [-1.1867713928222656, 0.5820592045783997, 0.36170125007629395], [-0.2031063437461853, 0.14244477450847626, -0.32921072840690613], [-0.6947588920593262, 0.19882340729236603, 0.3602619469165802], [-0.20065917074680328, -0.22910740971565247, -1.5705851316452026], [0.6214274168014526, 1.618760347366333, 1.4547615051269531], [-1.5622177124023438, -1.6043215990066528, 2.1368141174316406], [-0.010383657179772854, -0.5296667814254761, 0.15299606323242188], [1.291067123413086, 1.5763299465179443, 2.342803478240967], [0.04642435163259506, -1.009373426437378, -0.5391876101493835], [0.21745361387729645, -0.16447706520557404, 0.8078092336654663], [1.0007617473602295, 2.816678524017334, 3.3896872997283936], [0.25302019715309143, 0.7600901126861572, 0.46498605608940125], [0.31159302592277527, -0.7166857719421387, 0.5478732585906982], [-0.597804605960846, 0.2248578816652298, -0.08584810793399811], [0.4684590995311737, -1.456198811531067, 0.9262244701385498], [0.8502365350723267, 0.020492207258939743, 0.11186612397432327], [-0.39554160833358765, -0.3151087462902069, -1.08906888961792], [0.7458425760269165, -0.3358781039714813, -0.5985013842582703], [-1.1180909872055054, -1.1931363344192505, -0.3232879340648651], [-0.5240288972854614, -0.1405925452709198, -0.7671446800231934], [-0.537447988986969, 0.7321699857711792, 0.5709715485572815], [0.4160579741001129, 0.6715525984764099, -0.7313775420188904], [0.3270597457885742, -0.26388466358184814, -0.8749119639396667], [-0.4275929629802704, -0.28525105118751526, -1.0413687229156494], [1.0021013021469116, 0.24543750286102295, 1.304168462753296], [0.2301121950149536, -0.273882657289505, 0.601250946521759], [-0.4843531548976898, -0.9193987250328064, -0.3907742500305176], [0.07452137023210526, 3.708911418914795, -2.3104546070098877], [-0.8347564339637756, 0.7192825675010681, -1.2151331901550293], [-0.49188289046287537, -0.4179461896419525, 0.23002426326274872], [1.7140551805496216, 1.250244140625, 0.7185744643211365], [-0.2423228770494461, -1.434796929359436, -0.8324105739593506], [-0.42545947432518005, -0.5380979776382446, 1.4385805130004883], [0.11969102174043655, -0.36869823932647705, 0.10599783807992935], [1.3963594436645508, 0.3221314549446106, 0.5087668299674988], [0.9229966998100281, -1.2342904806137085, 1.8085829019546509]], "hash": "6714354474660992825674148021424148226939418525656567899264388739473050899549202899643666855121416264431829978897582652169262646132311712614262248130631878", "id": "MD_6714354474660992825674148"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005555858846948664823308 | 10055558588469486648233081038086595447145702813776074418239797488294453438514202475063410976440915746564332542241077305381179739570955552679779408340523331 | 2025-04-16T20:38:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.426758 | [
[
0.02366289123892784,
0.12076883018016815,
-0.21778221428394318
],
[
1.1002203226089478,
0.35775256156921387,
-0.19414760172367096
],
[
0.519869327545166,
-0.3031700849533081,
0.32122746109962463
],
[
0.7538608312606812,
-0.16281664371490479,
0.7911469340... | [] | null | null | null | null | null | null | 6.432619 | 1.298121 | null | CO_4470220136205775481158379 | 4470220136205775481158379216690872658085012743694862910307597397807020968376182217497216259590732208234143880843059349262246867592454602748013805617074965 | 5534240728191819847658656992674058900206066203779156758318896594869581440739368181382497337298549091495892600205835881033748103887161200603972419804914639 | [
[
11.871000289916992,
0,
0
],
[
0,
12.338000297546387,
0
],
[
0,
0,
12.295000076293945
]
] | [
[
5.604949951171875,
10.277099609375,
1.360200047492981
],
[
4.650539875030518,
2.1305999755859375,
9.387120246887207
],
[
0.8645370006561279,
11.78439998626709,
12.073800086975098
],
[
2.9076499938964844,
6.0395097732543945,
11.340999603271484
],
[
... | [
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_148"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7366/MD_5221478738012252207927366.json | null | {"dipole": [[0.02366289123892784, 0.12076883018016815, -0.21778221428394318], [1.1002203226089478, 0.35775256156921387, -0.19414760172367096], [0.519869327545166, -0.3031700849533081, 0.32122746109962463], [0.7538608312606812, -0.16281664371490479, 0.7911469340324402], [-0.7325443029403687, 0.19364726543426514, -0.671264111995697], [0.3449808657169342, -0.42980051040649414, -0.5414182543754578], [0.40476465225219727, 0.588810920715332, 0.22226107120513916], [0.3078865110874176, -0.06885980069637299, -0.19745506346225739], [-0.4468042552471161, -0.18170243501663208, 0.7907201647758484], [0.7633656859397888, 0.13438692688941956, -0.8579431772232056], [0.3581562042236328, 0.5659075379371643, 0.12426398694515228], [-0.36857277154922485, 0.14214858412742615, -0.2572944164276123], [-1.1316463947296143, -1.7967753410339355, 0.8623361587524414], [2.2013955116271973, 0.22349725663661957, -0.7277476787567139], [0.9885454773902893, -0.9637502431869507, 0.33479413390159607], [-0.0018553080735728145, -0.7017250061035156, 0.1528243124485016], [0.3513505160808563, 0.39234572649002075, -0.7895832061767578], [-0.4453968405723572, -0.06986510008573532, 0.10649046301841736], [0.021727364510297775, -0.36511877179145813, -0.40857040882110596], [0.41214320063591003, -0.7284141182899475, 0.6123179793357849], [0.22009414434432983, 0.6033864617347717, -2.582731246948242], [-0.17111308872699738, 0.01965351216495037, -0.2259732335805893], [0.24896763265132904, 1.366664171218872, -0.5335367918014526], [2.0767853260040283, -0.8531619906425476, 2.656654119491577], [-0.4577180743217468, -0.682142436504364, 0.04393604025244713], [-0.5145733952522278, -0.705453097820282, -0.6371784806251526], [0.01624114438891411, 1.8511453866958618, 1.7149962186813354], [0.5548476576805115, 0.20193804800510406, -0.6600083708763123], [-0.3103228807449341, -0.9821686148643494, 0.42464855313301086], [0.5042905211448669, 4.976603031158447, -1.3983206748962402], [-1.658426284790039, -1.5036356449127197, -0.3724006414413452], [-0.5148983597755432, -0.6319226622581482, -0.9617843627929688], [0.06350264698266983, 0.36755669116973877, -0.04104097560048103], [-0.4811958372592926, -0.01282671932131052, -0.5257494449615479], [-0.1299199014902115, -0.3502485156059265, 0.22513556480407715], [0.3183385729789734, -0.16604802012443542, 0.10235818475484848], [0.7323082685470581, -0.6281878352165222, -0.02300417423248291], [0.1265527755022049, 0.20301635563373566, 0.019267847761511803], [0.26398491859436035, -0.692302942276001, 2.282750368118286], [0.4574398696422577, 1.238327145576477, 0.06599044799804688], [-0.1221829354763031, 1.0644181966781616, -0.05693090707063675], [-0.1963849663734436, -1.668398141860962, -0.43333011865615845], [-1.005433440208435, 0.3184187710285187, -0.11911818385124207], [-0.0356869101524353, -2.507344961166382, -0.8163191080093384], [-0.3454194962978363, -0.20474259555339813, 0.22718216478824615], [0.37063995003700256, 0.48669490218162537, 0.36985987424850464], [-0.536018431186676, 0.19597461819648743, -0.22201578319072723], [-0.2586529850959778, 1.3860498666763306, 0.0073039899580180645], [0.0025582476519048214, 0.4383155107498169, 1.6420987844467163], [1.7482647895812988, 1.3560420274734497, 1.2057764530181885], [0.31609347462654114, 0.6109450459480286, -0.8440150022506714], [0.26713812351226807, 0.9808470606803894, 0.11803317815065384], [0.6655110120773315, -0.16098962724208832, -0.09777236729860306], [0.19444327056407928, 0.9737009406089783, -1.4415409564971924], [-0.5200842618942261, -0.2383757084608078, -0.27851372957229614], [-0.8694108128547668, -0.894853413105011, 1.2646141052246094], [-0.41089826822280884, 0.4990989565849304, 0.06737112998962402], [-0.7454532980918884, 0.7839756608009338, 0.02556242235004902], [-0.1468495875597, 0.1958789825439453, -0.4592854082584381], [-4.300016403198242, -4.750117778778076, 0.5699384808540344], [-1.1474426984786987, 0.11950847506523132, 0.49113932251930237], [0.2359151691198349, 0.5379822254180908, -0.7664391398429871], [-0.9671826958656311, -0.5000975728034973, 0.08481555432081223], [1.0375831127166748, 0.40923425555229187, 0.4318543076515198]], "hash": "5221478738012252207927366988444248865096438779198261964692322419364458900150670823365980642779932197997473600188615409300236315759908858577859196780930638", "id": "MD_5221478738012252207927366"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005615378484389039145501 | 10056153784843890391455015226214036507189398440496855600017168507107725970765454671934514267005183370892574193929348798990037014178843885035265925396280240 | 2025-04-16T21:38:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.337891 | [
[
0.11870783567428589,
-0.32592588663101196,
-0.264775812625885
],
[
0.11030495166778564,
0.11965399980545044,
-0.3857384920120239
],
[
-0.383186936378479,
1.3028185367584229,
-0.6278505325317383
],
[
-0.559329092502594,
-0.37787553668022156,
-0.9729984998... | [] | null | null | null | null | null | null | 6.083127 | 1.472151 | null | CO_8787330370101023874904450 | 8787330370101023874904450072264357479191420868701191368011595747448637596063067452035111740207085812629460618422976344639247650583427791684159907782894817 | 12562971549450070796688964419394768842942514955777033270483474977512337620963804132281934701612853006640795874513138351830248544557323435964429706994630883 | [
[
12.217000007629395,
0,
0
],
[
0,
12.192000389099121,
0
],
[
0,
0,
12.390000343322754
]
] | [
[
8.952569961547852,
2.8762800693511963,
8.236700057983398
],
[
6.529270172119141,
3.70278000831604,
5.744349956512451
],
[
0.9015910029411316,
6.529689788818359,
1.0723899602890015
],
[
2.3635098934173584,
4.336019992828369,
5.7843499183654785
],
[
... | [
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_37"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7065/MD_1193593312971717325387065.json | null | {"dipole": [[0.11870783567428589, -0.32592588663101196, -0.264775812625885], [0.11030495166778564, 0.11965399980545044, -0.3857384920120239], [-0.383186936378479, 1.3028185367584229, -0.6278505325317383], [-0.559329092502594, -0.37787553668022156, -0.9729984998703003], [-0.475322425365448, 0.7368606925010681, 0.24477621912956238], [-0.5165798664093018, -2.307015895843506, 0.2807788550853729], [1.026712417602539, 1.4300249814987183, -0.181722491979599], [-1.0492095947265625, -1.3964674472808838, 0.7499491572380066], [0.19667448103427887, 0.05728418007493019, -0.6211312413215637], [-0.33198752999305725, 0.21110042929649353, 0.14619652926921844], [0.07270514219999313, -0.1216481477022171, 0.28523510694503784], [0.17852094769477844, 0.38353094458580017, 0.13450416922569275], [-0.8705272078514099, -0.9830854535102844, -0.0019159860676154494], [3.701775074005127, -0.005775725934654474, 1.0790503025054932], [0.7970101237297058, -0.7511056065559387, 1.1278431415557861], [-0.005785496439784765, -0.2371184527873993, 0.30178117752075195], [-1.0368163585662842, -1.3210827112197876, -0.8366302847862244], [-0.6308695077896118, -1.1908434629440308, 0.22367878258228302], [0.22859935462474823, 1.5447829961776733, 0.3806266188621521], [0.40357887744903564, 0.4279339015483856, 0.07241563498973846], [1.4391117095947266, 1.2022241353988647, 1.7296258211135864], [0.16155217587947845, -0.6559115648269653, -0.1973830759525299], [-1.1014569997787476, -1.1278237104415894, 0.23983609676361084], [-0.4977722465991974, 1.882933497428894, -1.7101337909698486], [0.298353910446167, 2.88870906829834, 0.5188111066818237], [0.09825059026479721, 0.6022423505783081, -0.19160838425159454], [-0.41697996854782104, 1.42624032497406, -0.9712671041488647], [-0.1812005490064621, 0.1567133665084839, -0.9113542437553406], [-0.8900367021560669, -1.262057900428772, 1.0293797254562378], [0.53449946641922, 0.7564570903778076, -0.174905464053154], [1.9587152004241943, -0.7618374228477478, 0.8601985573768616], [-0.8728525042533875, -0.6891348361968994, -0.6148998737335205], [-0.08013665676116943, 1.4436888694763184, 0.2663061320781708], [-0.00875152088701725, 0.7686302661895752, -1.7108747959136963], [0.629450261592865, 0.5930938720703125, -0.057920269668102264], [-0.36088261008262634, -0.3171095848083496, 0.9818271398544312], [1.205044150352478, 1.7736164331436157, 1.0954041481018066], [-0.010169227607548237, -0.05220676213502884, 0.7587535977363586], [-0.5618045330047607, -0.1826167106628418, -1.7239288091659546], [0.8251857757568359, 0.45445019006729126, 0.3467487394809723], [-0.5420112013816833, 0.2537437081336975, -1.1008775234222412], [-0.7598118782043457, 0.7923085689544678, 0.1010664626955986], [0.5120804309844971, 0.7457484602928162, 0.06625013053417206], [0.27929481863975525, -0.30751833319664, -1.279615879058838], [-0.16161131858825684, -0.6512537598609924, 0.009348017163574696], [-0.11583539843559265, 0.25282788276672363, -0.49893903732299805], [1.7504018545150757, -0.6464123725891113, 0.3951816260814667], [0.27445805072784424, -0.6533378958702087, -1.0688538551330566], [-0.2581804096698761, 1.718841552734375, 0.4187823235988617], [-4.753437042236328, -1.9761946201324463, 3.240976333618164], [0.10994088649749756, -1.098924994468689, -0.07662967592477798], [-0.8973052501678467, -0.29175645112991333, 0.8734242916107178], [2.38852596282959, -1.786080002784729, -2.822270154953003], [0.28867676854133606, -0.3999643921852112, 0.1642153263092041], [0.21798430383205414, -1.4573423862457275, -1.4023531675338745], [0.28356078267097473, 0.5817583799362183, 0.2351844608783722], [-0.08182844519615173, 0.7375091314315796, 0.8989173173904419], [1.2295852899551392, -1.9511042833328247, 1.368333339691162], [-0.37123745679855347, -1.4181145429611206, 0.30272889137268066], [-1.4321898221969604, 1.130307912826538, -1.2555534839630127], [-0.6191509366035461, 0.17401637136936188, 0.06367182731628418], [-0.8234050273895264, 0.7718647122383118, 0.41819095611572266], [-0.36702650785446167, -0.9868223071098328, 0.11355945467948914], [0.7054485082626343, 0.3683866262435913, 0.1392144411802292]], "hash": "1193593312971717325387065125128776620824721706201432068733016171379568444449556222103887167164353910258719614548610903887958860253629305867324085818366341", "id": "MD_1193593312971717325387065"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1005832948099027820946205 | 10058329480990278209462058968750626147614485994601577728693760129482299795306819565358382605835120591183778297258154413517117157014376642377279508494380562 | 2025-04-16T16:07:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.459961 | [
[
0.3277961015701294,
0.6808368563652039,
1.2336759567260742
],
[
0.18838319182395935,
-0.6474541425704956,
-0.1411355584859848
],
[
-0.9635003209114075,
-1.8414456844329834,
1.9595868587493896
],
[
0.10280916094779968,
-0.16219906508922577,
-0.08103603124... | [] | null | null | null | null | null | null | 11.734004 | 1.864616 | null | CO_9015931075113779180637454 | 9015931075113779180637454315367496356507833784707970488844089828964801931246536579969671613843532053044808063630369377022114993220633965474692573120976145 | 7437734156595224026657390646205309421999331053051222243657638698619408564543758887093573556626158082919778585636023721542906171815545180447031597413000115 | [
[
11.9350004196167,
0,
0
],
[
0,
12.182000160217285,
0
],
[
0,
0,
11.996999740600586
]
] | [
[
7.236760139465332,
0.602715015411377,
10.801300048828125
],
[
0.24712200462818146,
10.029999732971191,
8.892410278320312
],
[
4.438960075378418,
11.393899917602539,
3.748660087585449
],
[
3.8956499099731445,
6.587019920349121,
4.57997989654541
],
[
... | [
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_125"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4278/MD_4760501929056528160564278.json | null | {"dipole": [[0.3277961015701294, 0.6808368563652039, 1.2336759567260742], [0.18838319182395935, -0.6474541425704956, -0.1411355584859848], [-0.9635003209114075, -1.8414456844329834, 1.9595868587493896], [0.10280916094779968, -0.16219906508922577, -0.0810360312461853], [1.0900397300720215, -0.4965772032737732, -0.08874059468507767], [-2.0681958198547363, -0.03332921117544174, -3.298659086227417], [0.48992422223091125, 0.7127565741539001, -0.667812705039978], [1.1456501483917236, -0.8725886940956116, 1.223942756652832], [-0.9974229335784912, 0.4673139452934265, -1.217179298400879], [0.38226595520973206, -1.1199864149093628, 1.440266728401184], [0.360772043466568, -0.33779770135879517, 1.0567917823791504], [-0.923508882522583, -1.1065950393676758, -1.2743831872940063], [-0.08995416015386581, -0.4608692228794098, -0.5021132826805115], [1.0137828588485718, -0.2493990659713745, -0.08641991764307022], [2.504570245742798, 1.036097526550293, 0.566399097442627], [-0.014059306122362614, -2.029916286468506, 0.4011836349964142], [-0.9013181924819946, -0.18412646651268005, -0.03040432371199131], [-1.7150137424468994, -0.8429304957389832, -1.8290632963180542], [0.3202170133590698, 0.5679299235343933, -2.7099087238311768], [0.11566056311130524, -4.019961357116699, -2.2821743488311768], [0.39485612511634827, 0.05051909014582634, -0.4888783097267151], [0.8845103979110718, 0.6072338819503784, 0.8501378297805786], [0.3792402744293213, -0.020028378814458847, -0.12022015452384949], [0.028401434421539307, 4.608705520629883, 2.010988235473633], [5.665740013122559, 8.741008758544922, -5.401944160461426], [-1.8967758417129517, -1.499450445175171, 0.37493470311164856], [-0.509190022945404, -1.1840227842330933, -0.014268593862652779], [-1.1524564027786255, 0.1525893211364746, -0.9540654420852661], [-0.5427588224411011, -0.3548528552055359, -3.140089750289917], [0.5876312851905823, 1.0366801023483276, 1.208850383758545], [-1.0484285354614258, -1.1206858158111572, -0.3549947738647461], [-0.6639735102653503, 0.6475873589515686, 0.0209493488073349], [0.8415071368217468, 1.5675594806671143, 1.0108667612075806], [0.037023887038230896, 0.7261273264884949, -0.6759229898452759], [-0.09495546668767929, -0.021380780264735222, 3.340662717819214], [0.5592267513275146, 1.0296131372451782, -0.1283191293478012], [-0.9762982726097107, 0.4483150243759155, -0.6180716156959534], [-1.0728580951690674, -0.7930927872657776, -0.1886187046766281], [0.5708450675010681, 0.5267850756645203, -0.534722089767456], [-0.04850643128156662, -0.1941918283700943, 0.15970510244369507], [0.10319019854068756, 0.8594406247138977, 0.430006206035614], [-0.07275605201721191, 0.3061026930809021, -0.07623937726020813], [0.8629393577575684, -1.0458805561065674, -0.3613310158252716], [-0.700422465801239, 0.34485384821891785, 0.8479996919631958], [-0.04597749561071396, 0.22644837200641632, 0.503654420375824], [-0.7262070775032043, -0.29945123195648193, 0.49474915862083435], [0.6470649242401123, 1.7313998937606812, 0.863538920879364], [0.7437887787818909, 0.9361736178398132, -1.299144983291626], [-6.214979648590088, -7.797053813934326, 5.955094337463379], [-0.6182865500450134, -0.7637801170349121, 0.008803457021713257], [0.7288197875022888, -0.6613370776176453, 0.32512885332107544], [0.3732233941555023, -0.32447680830955505, -0.5317215919494629], [0.023151755332946777, 0.11608993262052536, -0.11911561340093613], [0.5749428868293762, 1.4534975290298462, -0.6823316812515259], [0.1432654708623886, 0.3160831928253174, -1.078208565711975], [-0.049558527767658234, -0.657444953918457, -0.23647259175777435], [-0.6663898229598999, -0.4967134892940521, 0.25800764560699463], [1.356751561164856, -0.397440105676651, 3.652235984802246], [-0.6102467179298401, 0.1886901706457138, -0.7220418453216553], [1.4768710136413574, 1.6163877248764038, 1.9594500064849854], [-0.35370615124702454, 0.010633568279445171, -0.2919754981994629], [-0.11010183393955231, -0.0838601291179657, 0.1705988645553589], [0.15156498551368713, -0.7956510186195374, 0.010045814327895641], [0.671124279499054, 1.2025378942489624, -0.11008178442716599]], "hash": "4760501929056528160564278058064473020042381589710560141292889040180841118648822888283633528448474277415404048213756568545482494181138037204633404295113199", "id": "MD_4760501929056528160564278"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006076563780298526605749 | 10060765637802985266057494439432676690102193769728184538544523496265777045320249130629774715469102533254217620647886304171092210232012858699946174015416941 | 2025-04-16T18:59:47 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.828125 | [
[
0.4360765814781189,
-0.020193444564938545,
0.5400782227516174
],
[
-0.6744188666343689,
-0.5122187733650208,
0.8266425728797913
],
[
-0.07397115230560303,
-0.11328691989183426,
-0.2068740427494049
],
[
-0.4401157796382904,
0.11380370706319809,
-0.1017601... | [] | null | null | null | null | null | null | 2.283999 | 0.941302 | null | CO_7623404435453520054363653 | 7623404435453520054363653719053082056481515542777912008819155542846076602801560660869197578849270845534227946508135556169737706445610098885848599902675358 | 2936731755040619428238094636916125120716092588390744135098133054631913957602001665691926680090775315604970594829004990419851024233868870612530408291280765 | [
[
12.22700023651123,
0,
0
],
[
0,
12.331999778747559,
0
],
[
0,
0,
12.251999855041504
]
] | [
[
5.612209796905518,
4.604549884796143,
2.1101200580596924
],
[
3.5186400413513184,
4.733540058135986,
10.471599578857422
],
[
6.936009883880615,
0.8571000099182129,
2.454479932785034
],
[
8.668230056762695,
10.315799713134766,
6.729879856109619
],
[
... | [
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_185"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0857/MD_8470792607506139602370857.json | null | {"dipole": [[0.4360765814781189, -0.020193444564938545, 0.5400782227516174], [-0.6744188666343689, -0.5122187733650208, 0.8266425728797913], [-0.07397115230560303, -0.11328691989183426, -0.2068740427494049], [-0.4401157796382904, 0.11380370706319809, -0.1017601490020752], [0.683621346950531, -0.23681043088436127, 0.05418188497424126], [0.3227618932723999, 0.2049981653690338, 0.1530701071023941], [0.11017023026943207, 0.29149675369262695, 0.2064688354730606], [0.1999773234128952, -0.34890076518058777, -0.5632330775260925], [-0.2651779353618622, -0.6771267652511597, -0.15216971933841705], [-0.09457802772521973, 0.149490624666214, 0.36774900555610657], [-1.2651087045669556, -0.22863328456878662, -0.11213455349206924], [-0.22066235542297363, 0.5755969882011414, 0.5061227083206177], [0.4397121071815491, -0.9253209829330444, -0.11724744737148285], [-0.23547859489917755, 0.1202864870429039, -0.3657599985599518], [0.18086940050125122, 0.6820967197418213, 0.7810137271881104], [0.6264158487319946, -0.19713367521762848, -0.6255062222480774], [-0.29106223583221436, -0.7102852463722229, -0.05873427912592888], [1.0572149753570557, 0.4576558470726013, 0.3228297829627991], [-0.7418882250785828, 0.8429639339447021, 0.39837855100631714], [-0.09300040453672409, -0.7370895147323608, 0.4501667320728302], [-0.6610861420631409, 0.8995282053947449, 1.0021244287490845], [0.5175656080245972, -0.717760443687439, -0.6884169578552246], [-0.25783073902130127, -0.20028430223464966, -0.6453396677970886], [-0.10282972455024719, 0.65437251329422, -0.3280547559261322], [-0.09612531960010529, -0.09818734228610992, 0.7554225325584412], [1.9206799268722534, 0.4485361576080322, 0.12026797980070114], [-0.8878543972969055, 0.8955116271972656, 0.18263626098632812], [-0.09475132077932358, 0.1391259878873825, 0.42687973380088806], [-0.08455895632505417, 0.2918459177017212, -0.10631665587425232], [0.36289578676223755, -0.2966492474079132, -0.678600013256073], [0.056377094238996506, 0.15882167220115662, 0.044322218745946884], [-0.811357855796814, 0.8210102915763855, 0.9267155528068542], [0.35543394088745117, 0.3299265205860138, -0.1548539400100708], [-0.14632508158683777, 0.2950294613838196, -0.4292852580547333], [0.14966802299022675, 0.311788946390152, -0.2338639497756958], [-0.1264314204454422, -0.15470893681049347, -0.46734118461608887], [-0.6405507326126099, -0.5372849702835083, 0.21847280859947205], [1.069586157798767, -0.3570120632648468, -0.7450306415557861], [0.4020809531211853, 0.30981484055519104, 0.6877130270004272], [-0.4401574432849884, 1.5269827842712402, 0.8518136739730835], [-0.5021132826805115, -0.8299629092216492, 0.03580518439412117], [-0.3641638457775116, -0.6007943153381348, 0.5001340508460999], [0.6747484803199768, 0.8020710349082947, -0.15019407868385315], [-0.4278217852115631, -0.5606110692024231, -0.3072596788406372], [0.42720165848731995, -2.0953848361968994, 0.04833056777715683], [-0.2091628462076187, -0.5524889230728149, 0.3746914863586426], [-2.1203970909118652, 0.48093873262405396, 0.6994752883911133], [-1.2196850776672363, -0.2776210308074951, -0.28166693449020386], [-0.12975843250751495, 0.5673946738243103, -1.1965250968933105], [-0.24909979104995728, 0.45402082800865173, 0.41566306352615356], [0.02096477523446083, -0.6849228739738464, 0.18682509660720825], [1.1521894931793213, 0.2814566195011139, -0.31365349888801575], [0.7417560815811157, 0.6802537441253662, 1.5186488628387451], [0.11357128620147705, 0.255193829536438, 0.4031304717063904], [-0.09217661619186401, -0.250257283449173, -0.25972306728363037], [0.24876657128334045, -0.3724361062049866, -0.1993345469236374], [-0.3065382242202759, -0.009435434825718403, -0.8289740681648254], [-0.5253118276596069, -0.5253766775131226, 1.1765681505203247], [-0.05288707837462425, -0.3717038631439209, -0.6528457999229431], [0.9510788321495056, -0.7063859105110168, -1.0927214622497559], [-0.042042165994644165, 0.5291268825531006, -0.5297248959541321], [1.181296467781067, 0.13042588531970978, -1.6646746397018433], [-0.19557301700115204, 0.5238206386566162, 0.12945349514484406], [0.7790344953536987, -0.3180578052997589, -1.053840160369873]], "hash": "8470792607506139602370857340769732545325787028322467446565874537573373227110214547672576158598899116839739118600511653394379796643090363724117624329842069", "id": "MD_8470792607506139602370857"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4949668380313691996972447 | 4949668380313691996972447141673634345229420615898607428041487224249078409663368939999684941175406922600437566373409382963169361913541340100837003708896277 | 2025-04-16T17:45:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.31543 | [
[
-1.1228208541870117,
-0.11329154670238495,
1.0623458623886108
],
[
0.017726728692650795,
-0.6452867388725281,
-0.09837503731250763
],
[
0.1377350240945816,
0.8101124167442322,
-0.7027842998504639
],
[
-0.9116324186325073,
-0.23405985534191132,
-0.5309790... | [] | null | null | null | null | null | null | 6.536355 | 1.76044 | null | CO_3005807370896003055431913 | 3005807370896003055431913325215641239589246892672485694707074465234972968059723708652568320789223154958677835722958390537428168929429982604149289085758182 | 12166861879641609151169755744315179211476149707045206482195589927845483919453598796716419135888693300153931016917187696514284360397025493147137605724929751 | [
[
11.859000205993652,
0,
0
],
[
0,
11.90999984741211,
0
],
[
0,
0,
11.833000183105469
]
] | [
[
2.241689920425415,
4.064549922943115,
11.675000190734863
],
[
9.556400299072266,
1.0598100423812866,
3.2005300521850586
],
[
3.2028300762176514,
10.374799728393555,
4.20851993560791
],
[
5.7599101066589355,
4.77810001373291,
4.562029838562012
],
[
... | [
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_74"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1224/MD_5609828856533295736681224.json | null | {"dipole": [[-1.1228208541870117, -0.11329154670238495, 1.0623458623886108], [0.017726728692650795, -0.6452867388725281, -0.09837503731250763], [0.1377350240945816, 0.8101124167442322, -0.7027842998504639], [-0.9116324186325073, -0.23405985534191132, -0.5309790968894958], [-0.36676427721977234, 0.6722174882888794, -0.055170729756355286], [-0.44580408930778503, -0.5464082956314087, -0.29325538873672485], [-0.18583419919013977, -0.8753130435943604, 0.23695389926433563], [-0.7478089332580566, -0.06633497774600983, 0.04976935684680939], [-0.7511051297187805, 0.9650054574012756, -0.7407857179641724], [1.3687514066696167, -0.6937972903251648, -0.2697349488735199], [-0.6754869222640991, -1.1467289924621582, 1.7491378784179688], [0.13098278641700745, 0.4272206723690033, -0.2484888881444931], [-0.2205260843038559, 0.31129220128059387, 0.27485042810440063], [-5.054555892944336, -4.142361164093018, -0.12745317816734314], [0.809410035610199, 0.3766239285469055, 0.8250294923782349], [0.9603599905967712, -0.829308807849884, 1.9025181531906128], [-0.6801750659942627, -0.2804363965988159, -0.050515491515398026], [-0.40942350029945374, -0.2781887352466583, 0.1009327694773674], [4.283837795257568, 0.7745921611785889, 0.6929852962493896], [-0.6482100486755371, 0.8270508646965027, 0.2933865189552307], [-0.26065894961357117, 0.3216079771518707, -0.6392590403556824], [-1.0768545866012573, 0.33037954568862915, 1.3245089054107666], [0.8134281635284424, -0.8095220923423767, -0.09757387638092041], [1.1497690677642822, -0.4994218647480011, 0.058881860226392746], [-0.24400334060192108, -0.49583107233047485, -0.3333178162574768], [-0.2090255469083786, -0.6247646808624268, 0.6682785749435425], [-0.23797307908535004, 0.3272114396095276, -0.5025179982185364], [-0.9777617454528809, -1.1539429426193237, 0.7433491349220276], [1.8847646713256836, 0.8516666293144226, -0.2888716757297516], [-0.2954002022743225, -0.13357344269752502, 0.010467475280165672], [-2.657726764678955, 0.42253509163856506, -0.013320885598659515], [0.27546849846839905, 1.8738179206848145, 0.030585328117012978], [1.8739361763000488, 0.42214736342430115, -1.7458237409591675], [-0.6515787243843079, -0.4897504150867462, -0.8684080839157104], [1.6830642223358154, 1.1445919275283813, -1.2231318950653076], [-0.5835062265396118, -2.7352206707000732, -0.05845402926206589], [-1.207564353942871, -0.2390308380126953, 2.7665157318115234], [0.7798783183097839, 0.9369310736656189, -0.14216142892837524], [-0.33319902420043945, 1.6651045083999634, -0.150936096906662], [1.1800751686096191, -0.7583217024803162, 0.785430371761322], [0.9265869855880737, -0.4416024088859558, 0.1301245540380478], [0.7764350771903992, -0.7493521571159363, -1.5222442150115967], [0.4426298141479492, 1.9434027671813965, -1.3011232614517212], [1.549076795578003, -2.07468581199646, -3.990805149078369], [-0.4172617495059967, -0.6560426950454712, 0.9172574877738953], [1.5872735977172852, 0.4459722340106964, 1.1448346376419067], [0.3544687330722809, 1.7180908918380737, -0.004525655880570412], [-0.23130570352077484, 0.02771494910120964, -0.25055915117263794], [-0.20404943823814392, -0.7853156924247742, 0.21047204732894897], [4.588047027587891, 3.066420555114746, -0.05761019513010979], [-0.23966383934020996, 0.8349487781524658, 0.3810729682445526], [1.6150003671646118, 1.0410088300704956, -0.7002733945846558], [1.1889686584472656, -0.37943413853645325, -0.36789554357528687], [0.624304473400116, 0.5283647775650024, -0.22341755032539368], [-0.9867236018180847, -2.2408831119537354, -1.6247860193252563], [-3.3861501216888428, -1.0968213081359863, 1.0621674060821533], [0.825309693813324, 0.3742945194244385, 0.4923498034477234], [0.5370216965675354, 0.7170385122299194, -0.9141747355461121], [0.15351490676403046, 0.37830543518066406, 0.28787511587142944], [-0.31573402881622314, -0.8714131712913513, 1.1705708503723145], [-0.8491885662078857, 0.38608816266059875, -2.859271287918091], [0.42818328738212585, 0.6111177802085876, -1.1725330352783203], [-3.352956533432007, 1.8587913513183594, 2.7410967350006104], [-2.0069048404693604, -0.305044949054718, 2.056299924850464]], "hash": "5609828856533295736681224946164815801567374327051777093522953549719335010499861454887289185191028781067952586517992115631651200611725954808051865119224740", "id": "MD_5609828856533295736681224"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4960344314806847114250235 | 4960344314806847114250235156552994870042309295722808331114694314586285243173654517573133026862951920891293693977626027072026538937615746991931360839695768 | 2025-04-16T16:57:33 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.241211 | [
[
0.5157581567764282,
0.011676408350467682,
0.045049842447042465
],
[
0.6961493492126465,
-0.828349769115448,
1.38295316696167
],
[
0.009079079143702984,
-0.028522789478302002,
-0.28780415654182434
],
[
0.4863812327384949,
0.09906768798828125,
0.8963282108... | [] | null | null | null | null | null | null | 3.554236 | 1.208228 | null | CO_5341032160430699309693441 | 5341032160430699309693441243990243214660483156791770461616408462478629788069798842176235403972295836289428169371474488128976930423422726392885517789951668 | 6365733521716476271013497835955736459395505171331215475288236358552847179709642915480596901016484278501155637083726332621122852463096382500544550463400714 | [
[
12.22700023651123,
0,
0
],
[
0,
12.331999778747559,
0
],
[
0,
0,
12.251999855041504
]
] | [
[
5.433949947357178,
4.631919860839844,
2.126460075378418
],
[
3.496530055999756,
4.747799873352051,
10.54990005493164
],
[
7.249599933624268,
0.8425340056419373,
2.678800106048584
],
[
8.480380058288574,
10.46049976348877,
6.604179859161377
],
[
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.013_set.000_177"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5532/MD_8617649727527311835245532.json | null | {"dipole": [[0.5157581567764282, 0.011676408350467682, 0.045049842447042465], [0.6961493492126465, -0.828349769115448, 1.38295316696167], [0.009079079143702984, -0.028522789478302002, -0.28780415654182434], [0.4863812327384949, 0.09906768798828125, 0.8963282108306885], [0.21575206518173218, -0.2753995954990387, -0.17876006662845612], [0.42686226963996887, 0.6986119151115417, 0.39989036321640015], [-0.21216177940368652, 0.5189005732536316, 0.9495289921760559], [0.22298869490623474, -0.14797315001487732, -0.940244734287262], [0.08156979084014893, -0.733324408531189, -0.1723857820034027], [-0.3761765658855438, 2.008424997329712, 0.37441587448120117], [-1.0891779661178589, 0.03994465991854668, 0.6237049102783203], [0.5027139186859131, -0.4543108344078064, -0.8278679847717285], [0.5083476901054382, -0.9460080862045288, -0.6514501571655273], [-0.4008334279060364, -0.2929931581020355, -0.2437472641468048], [0.19391362369060516, 1.2385939359664917, 0.8430878520011902], [0.25814080238342285, -0.06605523824691772, -0.45107126235961914], [-0.35858094692230225, -0.333150178194046, -0.17491266131401062], [0.45469599962234497, 0.3990814983844757, 0.08359890431165695], [-0.4386410117149353, 3.3089351654052734, 1.2211207151412964], [-0.2002282589673996, -1.3184987306594849, 0.028121184557676315], [-0.4398854076862335, 2.1059107780456543, 2.470015048980713], [-0.48823243379592896, -0.722287654876709, -0.10374504327774048], [-0.5768501162528992, -1.5573948621749878, -2.0764541625976562], [-0.24684904515743256, 0.5261124968528748, -0.028030166402459145], [-0.08958083391189575, -0.13537320494651794, 1.0252896547317505], [2.444467544555664, -0.0727313682436943, 0.030797187238931656], [-0.9944610595703125, 0.47467654943466187, 0.21639329195022583], [-0.6854977607727051, 0.5698716640472412, 0.7645021080970764], [-0.0026281815953552723, 0.4954526126384735, -0.33340778946876526], [0.3937675356864929, -0.6601718664169312, -1.1748327016830444], [0.2465466856956482, 0.16805090010166168, -0.11198439449071884], [-1.2015341520309448, 0.7977865934371948, 1.5266978740692139], [0.05294724181294441, 0.0028652374166995287, -1.2423210144042969], [-0.28928202390670776, 0.27173474431037903, -0.11300923675298691], [-0.00024168369418475777, 0.029835594817996025, -0.5143774747848511], [-0.2641499936580658, -0.04080135002732277, -0.87744140625], [-0.4517243206501007, -1.2340924739837646, -0.4971073567867279], [1.4208214282989502, -0.36077257990837097, -1.0628461837768555], [0.13395395874977112, 0.14262011647224426, 0.34463736414909363], [-0.2188677340745926, 0.7067006230354309, 0.6034605503082275], [-0.04872291907668114, -0.3175070583820343, 0.013146564364433289], [-0.5214742422103882, -0.48538467288017273, 0.4541051685810089], [0.8048298358917236, 0.7342633605003357, -0.26198717951774597], [-0.10070959478616714, -0.6382372975349426, -0.41536787152290344], [-0.4363444745540619, -1.024368166923523, -0.26296523213386536], [-0.5820895433425903, -1.2891274690628052, 2.122032642364502], [-2.6138036251068115, 0.5895590782165527, 1.3167206048965454], [-1.2169499397277832, 0.17438043653964996, 0.197980597615242], [-0.05456652119755745, 0.05525043606758118, -0.12436682730913162], [0.016484884545207024, 0.671949565410614, 0.011006892658770084], [0.10089111328125, -1.185673475265503, -0.15123075246810913], [1.246601939201355, 0.5259016752243042, -0.38597553968429565], [0.5627918839454651, 1.0641034841537476, 0.7687958478927612], [0.10331926494836807, -1.7454638481140137, 0.8114679455757141], [-0.28756144642829895, -0.3317314386367798, -0.34507957100868225], [0.2944056987762451, -0.19330839812755585, -0.2770245373249054], [-0.3638841211795807, 0.1321171671152115, -1.6001240015029907], [-0.046546224504709244, -0.7279353737831116, 1.5500825643539429], [0.36208435893058777, -0.8890936374664307, -2.185251474380493], [0.1746874302625656, 0.10019897669553757, 0.06554204970598221], [0.10737904161214828, 0.5826053023338318, -0.42539724707603455], [1.8240598440170288, -0.1115977019071579, -2.292161703109741], [-0.21063557267189026, 0.3656098544597626, 0.4131269156932831], [0.6479071974754333, -0.4628355801105499, -0.7637662291526794]], "hash": "8617649727527311835245532267386956032283328704974196530293640149665987000561039026519315086187778314520136202383753439184775208658717213380002761598688402", "id": "MD_8617649727527311835245532"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4960449903451474116560405 | 4960449903451474116560405241848978160180246076610584046911137199497877425342869168158820410120038144460064432053035692668451388208863106066645038549577220 | 2025-04-16T18:31:03 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.285156 | [
[
1.6889026165008545,
1.3174080848693848,
2.7291736602783203
],
[
-0.4392220675945282,
-0.5891929864883423,
-0.5289561152458191
],
[
-0.38143396377563477,
0.30974337458610535,
-0.6041557788848877
],
[
2.6652729511260986,
0.036018069833517075,
0.42078673839... | [] | null | null | null | null | null | null | 4.156666 | 1.639934 | null | CO_3766617107936218610302982 | 3766617107936218610302982603717287988169884079794107743262689936095522552192611758066580272767739206427505518819768409089604910747861111587322394741588835 | 1202336360363598504922603424464782479831887887128377721649498047001494024284707222504884981633558957186746068850241529411019790453740512662609657116441981 | [
[
12.168000221252441,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.281999588012695
]
] | [
[
1.817770004272461,
10.440500259399414,
10.517800331115723
],
[
7.447889804840088,
10.23639965057373,
4.946919918060303
],
[
3.5626800060272217,
11.43120002746582,
5.7961602210998535
],
[
6.421140193939209,
8.29304027557373,
3.2190101146698
],
[
3... | [
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_143"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2090/MD_7738159025978318528052090.json | null | {"dipole": [[1.6889026165008545, 1.3174080848693848, 2.7291736602783203], [-0.4392220675945282, -0.5891929864883423, -0.5289561152458191], [-0.38143396377563477, 0.30974337458610535, -0.6041557788848877], [2.6652729511260986, 0.036018069833517075, 0.4207867383956909], [-1.1592049598693848, 0.2194441705942154, 0.26464107632637024], [0.04956366866827011, -0.06113312020897865, 0.34270593523979187], [0.5209245085716248, -1.006063461303711, 0.025701776146888733], [-0.18886449933052063, -0.09366939961910248, -0.7703452110290527], [-0.5427089929580688, 0.07914266735315323, 0.47413456439971924], [-1.5334316492080688, 0.3759446442127228, 0.39092954993247986], [0.21817095577716827, -0.400991290807724, 2.8807477951049805], [0.4404135048389435, 1.0097132921218872, -0.014706196263432503], [-0.22932851314544678, 0.29913756251335144, -0.0628650113940239], [-2.156742572784424, 1.1474735736846924, -0.31348586082458496], [0.721058189868927, 0.6397089958190918, 1.2065523862838745], [-0.6895667910575867, -1.4939533472061157, -0.4763637185096741], [-0.9608608484268188, -0.7033998370170593, 1.23345947265625], [2.7645153999328613, -0.22925344109535217, 1.824658989906311], [1.3465890884399414, 0.8876199126243591, -0.38364508748054504], [-1.1062006950378418, 0.7522873282432556, 1.5414401292800903], [0.3798830509185791, 0.1934698522090912, 0.13271313905715942], [-1.1244925260543823, 0.16238676011562347, 0.014720079489052296], [0.1728290468454361, 0.1772240847349167, -0.6174169778823853], [1.7223511934280396, 0.15663674473762512, 0.5037145614624023], [-0.5155380368232727, -1.2941539287567139, -2.0346410274505615], [1.995444416999817, 1.0696293115615845, -0.026144519448280334], [-1.1584270000457764, 0.27178001403808594, -2.331601858139038], [-0.08513694256544113, -0.2805284261703491, -1.2584902048110962], [-0.6616965532302856, 0.4026414453983307, 0.24264632165431976], [1.4912937879562378, -1.2600704431533813, -0.032647352665662766], [-1.043785572052002, -0.23096425831317902, 1.221673607826233], [-0.753397524356842, -2.7891132831573486, 0.44275012612342834], [-0.3896409273147583, -0.22269250452518463, 0.7052561640739441], [-0.11746958643198013, 0.42973005771636963, 0.07918740808963776], [-0.012649827636778355, 0.09066275507211685, 0.3826650083065033], [-0.9244859218597412, 0.2945399284362793, -2.831479787826538], [-0.008657933212816715, 1.1473511457443237, -3.9951694011688232], [-1.015924096107483, -0.28834354877471924, 0.014721622690558434], [-2.660379648208618, 0.2610158324241638, -1.9152610301971436], [0.8939931392669678, 0.1270500272512436, 0.1535416543483734], [1.4357960224151611, -1.8388190269470215, -1.0223147869110107], [0.15431144833564758, 0.36194294691085815, -0.4624015986919403], [-0.2295614629983902, 1.039003849029541, 0.02652812749147415], [-2.147346258163452, 1.5389456748962402, 2.0355257987976074], [0.1531030237674713, 0.9414269328117371, 0.052621740847826004], [-0.04111091047525406, -0.22994661331176758, 0.22457455098628998], [1.1159785985946655, -0.8490558862686157, 0.8462796211242676], [0.35497164726257324, -1.079784631729126, -0.41994547843933105], [-0.41931554675102234, 0.5910158753395081, 0.8206863403320312], [0.16651389002799988, -0.8518985509872437, 0.5603061318397522], [0.6712677478790283, -1.304284691810608, 0.7523813843727112], [0.6080545783042908, 1.435529112815857, 0.1360596865415573], [0.29331454634666443, -0.7114782333374023, -0.18709763884544373], [0.3977234363555908, 2.1743264198303223, -3.105640172958374], [-0.5941438674926758, -0.1376393735408783, -2.3838353157043457], [-1.1015058755874634, -0.5561686754226685, 0.11779200285673141], [-0.4893323481082916, 0.18599873781204224, -1.578515887260437], [-0.1027001440525055, -0.9600905179977417, 0.3079816401004791], [1.073563575744629, 0.43411585688591003, 0.4212258756160736], [-1.0929641723632812, 1.4335869550704956, 2.220874786376953], [0.3856731951236725, -0.8897189497947693, 1.4041169881820679], [1.0898597240447998, 0.004312254022806883, -0.6479565501213074], [1.813696265220642, -1.4791170358657837, 0.9116941690444946], [-0.7077758312225342, -0.16616268455982208, -0.06367439776659012]], "hash": "7738159025978318528052090173411025095199796809387400430779352920320974202653445707178899839417460126365675252354936929326828287944935994385160755876615987", "id": "MD_7738159025978318528052090"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4947995907246143356771612 | 4947995907246143356771612017725967639385360674897448599418268155044209852668601188603653722521371729076677258510535126199827862964165039347826499104316966 | 2025-04-16T20:48:50 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.057617 | [
[
0.5411889553070068,
-0.7003201842308044,
0.6963981986045837
],
[
-0.09072240442037582,
-0.533028781414032,
-0.10166142135858536
],
[
1.2249079942703247,
0.17194046080112457,
-0.37598320841789246
],
[
-0.334587424993515,
-0.23780132830142975,
-0.179349362... | [] | null | null | null | null | null | null | 5.089773 | 1.488436 | null | CO_7073882419789887827038851 | 7073882419789887827038851566381462675103016370967260740211505051601378283304354937857903290435070411198579474708912846803883881947739250355467243781912574 | 6619792186887213224540782821484861333709852875161191314553520275579608259891287043256477017175843471366414832944753672470015313532276435532774601125124243 | [
[
12.326000213623047,
0,
0
],
[
0,
11.819999694824219,
0
],
[
0,
0,
12.060999870300293
]
] | [
[
7.824510097503662,
2.1917200088500977,
2.334120035171509
],
[
6.182240009307861,
4.536900043487549,
6.723199844360352
],
[
1.221500039100647,
7.743110179901123,
9.762510299682617
],
[
10.64210033416748,
9.939180374145508,
5.781030178070068
],
[
3... | [
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_107"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1152/MD_9005424814010056520501152.json | null | {"dipole": [[0.5411889553070068, -0.7003201842308044, 0.6963981986045837], [-0.09072240442037582, -0.533028781414032, -0.10166142135858536], [1.2249079942703247, 0.17194046080112457, -0.37598320841789246], [-0.334587424993515, -0.23780132830142975, -0.1793493628501892], [0.34626638889312744, 0.27921512722969055, -0.353995144367218], [-0.9767024517059326, -0.9144338965415955, 0.06918221712112427], [-0.011851242743432522, 0.8079012632369995, 0.4787599742412567], [-1.6637752056121826, 0.04780503362417221, -1.962977647781372], [-0.4792880713939667, 0.3117077052593231, -0.6583582162857056], [2.22233247756958, -1.0080863237380981, -4.466630935668945], [-0.9250109195709229, -0.6439327597618103, 1.8615496158599854], [0.06358183920383453, -0.33946481347084045, 0.19143302738666534], [0.757584810256958, -0.5949357748031616, -0.3004226088523865], [0.684266209602356, -0.8482141494750977, 0.25173258781433105], [2.577765464782715, 1.5226309299468994, 0.92303067445755], [-0.4365327060222626, 2.2117013931274414, -2.395519495010376], [-1.1577086448669434, -0.3219720423221588, 1.700919508934021], [2.2225377559661865, -0.3588992655277252, 1.77328622341156], [-0.22112618386745453, 0.4552498161792755, 0.3868584632873535], [2.1672048568725586, 2.1027016639709473, 1.3884142637252808], [0.9270914793014526, 0.7185878753662109, 1.2833471298217773], [-0.04431193321943283, -0.6162353157997131, -0.45501944422721863], [0.5261587500572205, 0.6680636405944824, -0.35657498240470886], [-0.8174087405204773, -0.7917166948318481, 0.32481464743614197], [0.6509837508201599, 0.0760398581624031, 0.2204551249742508], [-0.5665019750595093, -0.2531662583351135, 0.4054099917411804], [-0.16978536546230316, 0.23976051807403564, 0.16659103333950043], [-0.35663309693336487, -1.133368968963623, -0.918478786945343], [0.12841375172138214, -0.00032344477949663997, -0.4213564991950989], [-0.2638774514198303, -0.1434161365032196, 0.14612865447998047], [0.32051166892051697, 0.6988186240196228, 1.2526636123657227], [0.6404798030853271, -2.2968811988830566, 0.6124712228775024], [0.07551330327987671, -0.6653737425804138, -0.31233298778533936], [-0.024327777326107025, -0.09533239156007767, -0.15657144784927368], [0.037271223962306976, -0.31521931290626526, 0.03133969008922577], [-2.381373643875122, -1.8103158473968506, -1.0019301176071167], [-1.0018607378005981, -3.053663730621338, -1.6353840827941895], [0.6226640939712524, -0.22243385016918182, -1.0833348035812378], [0.34982892870903015, -0.014617749489843845, -0.3342238664627075], [1.2344930171966553, 0.9160305857658386, 0.4817882180213928], [0.6455428004264832, 0.48781540989875793, -0.06389860063791275], [0.177094504237175, -1.1269582509994507, 0.027504118159413338], [-0.5856417417526245, 1.2692276239395142, -0.5281441807746887], [-0.9744933247566223, -0.6516928672790527, 0.23990501463413239], [-1.704765796661377, 0.6822201013565063, -0.2680318355560303], [0.2978478968143463, 0.5107393860816956, -0.6420589685440063], [-0.20319685339927673, -0.7835380434989929, 0.10501362383365631], [-1.105712652206421, 0.3876102566719055, -0.09940039366483688], [-1.270632028579712, -0.44567400217056274, 1.1166856288909912], [1.4839065074920654, 0.14660276472568512, -0.5209810733795166], [-1.757824182510376, 2.588205575942993, -1.2781273126602173], [-0.17302186787128448, 1.2386839389801025, 0.14152586460113525], [-0.3903016746044159, -0.20032955706119537, -0.09430395066738129], [-1.114616870880127, -0.8437337279319763, 0.4547736346721649], [0.3675479292869568, -0.5908852815628052, -1.0270780324935913], [0.6099129915237427, -1.4569398164749146, -0.0676601231098175], [0.43554025888442993, 0.6826047301292419, -1.198791742324829], [-0.39394235610961914, -1.071889877319336, 2.296384334564209], [-0.7400524616241455, 0.45705267786979675, 0.9076210260391235], [-0.10999899357557297, 0.31040826439857483, -0.7762628197669983], [0.6297197341918945, 1.2109237909317017, -0.09446541219949722], [-0.6104940176010132, 3.3208892345428467, 2.991938829421997], [-0.004371389746665955, 0.021803468465805054, 1.6806411743164062], [0.09426281601190567, 0.5406402349472046, -0.4795873463153839]], "hash": "9005424814010056520501152121625105257483114107453262215676696644714978751377399641171346172753881104717132911326153098208659486367324446750159653134047282", "id": "MD_9005424814010056520501152"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4943793924058527457900543 | 4943793924058527457900543776455195968236999400779694762140867871366214148777398148772211805646142591621649581188276830107591455567281081463633216282552748 | 2025-04-16T17:24:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.835938 | [
[
0.07690940797328949,
2.145749092102051,
-0.7467198371887207
],
[
-0.007996644824743271,
0.04294102266430855,
0.16547620296478271
],
[
1.5620285272598267,
-1.3403772115707397,
1.080749273300171
],
[
0.1705186516046524,
-1.3533062934875488,
0.0517110563814... | [] | null | null | null | null | null | null | 3.143111 | 1.128521 | null | CO_1166311323049175710737594 | 11663113230491757107375946211147728209929420282410085539390504895514170694421098545326557704802892403164926843586984400871726741761982389276791492128674176 | 4639771617640849017443342075537114161540746659901519800428308899047530609761647656150214359720428153582895202379973252659760086285191934634477594583448458 | [
[
12.217000007629395,
0,
0
],
[
0,
12.192000389099121,
0
],
[
0,
0,
12.390000343322754
]
] | [
[
2.7253100872039795,
0.5152609944343567,
12.230199813842773
],
[
9.54524040222168,
0.4452950060367584,
5.478960037231445
],
[
3.060499906539917,
4.6073198318481445,
5.592639923095703
],
[
7.013130187988281,
4.098499774932861,
10.769200325012207
],
[
... | [
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_18"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5339/MD_9879471300585896874205339.json | null | {"dipole": [[0.07690940797328949, 2.145749092102051, -0.7467198371887207], [-0.007996644824743271, 0.04294102266430855, 0.16547620296478271], [1.5620285272598267, -1.3403772115707397, 1.080749273300171], [0.1705186516046524, -1.3533062934875488, 0.051711056381464005], [-0.7923723459243774, 0.30648165941238403, 0.043560657650232315], [1.095737338066101, 0.9358198642730713, 0.11322058737277985], [-0.21105670928955078, 0.29355672001838684, -0.7142313718795776], [0.2952341139316559, -0.6607154011726379, -0.32034558057785034], [-0.4858161211013794, 0.250873327255249, 0.39310315251350403], [-0.2817245125770569, -0.18114706873893738, 0.15777163207530975], [0.10955625027418137, -0.1485624611377716, 0.981834352016449], [0.0760403722524643, -1.649943232536316, 1.3737691640853882], [-1.4772309064865112, -1.1672289371490479, 0.1390339434146881], [1.3190139532089233, -0.6375641822814941, 0.7992767691612244], [2.0710842609405518, -2.116722822189331, -0.7378773093223572], [-0.1458432525396347, -0.7487345337867737, 0.30674391984939575], [0.36631637811660767, 0.3589753806591034, -0.9982832670211792], [0.19692233204841614, -0.7638603448867798, 0.8426281809806824], [0.10319945216178894, 0.2728254199028015, -0.25685834884643555], [-0.6037865281105042, 0.046986911445856094, -0.5071552395820618], [-0.05971335619688034, -0.17483192682266235, 0.5440660119056702], [0.08865728974342346, -0.27512654662132263, 0.2587265074253082], [1.0178678035736084, 0.37920430302619934, -1.34287691116333], [0.7818503379821777, 0.8749967813491821, -0.2834368646144867], [-0.18423393368721008, -0.5500448346138, 0.37151670455932617], [-0.11189286410808563, 1.4045510292053223, -0.05679875239729881], [-0.11503218114376068, -0.08806799352169037, 1.0892813205718994], [-0.7419350147247314, -0.6022670269012451, 1.932429313659668], [0.22367672622203827, -0.2551316022872925, 0.00616910494863987], [-0.2979481816291809, 0.6176998019218445, 0.5087040662765503], [-0.23442085087299347, 0.3051009774208069, 0.05481797456741333], [0.4301651120185852, 0.09863677620887756, -2.1530396938323975], [-0.7974693179130554, 2.297539234161377, 1.247344970703125], [-0.8576768040657043, 1.1835230588912964, 0.08001427352428436], [-0.21273410320281982, -0.6383524537086487, -0.0991617888212204], [1.3342050313949585, -2.23114013671875, 0.2956964075565338], [0.11993064731359482, -0.6651217341423035, -0.37626913189888], [0.37998950481414795, 1.0919896364212036, -0.34933629631996155], [0.17256319522857666, 0.4980694651603699, -0.1366783082485199], [0.6783336400985718, 1.090564250946045, -1.712376356124878], [-2.5918972492218018, 1.013993740081787, 1.4604904651641846], [0.7430071830749512, -0.15988610684871674, 0.5619176626205444], [-0.2373061329126358, 0.14065836369991302, -0.17536312341690063], [-1.0473368167877197, -0.35112425684928894, -1.0886574983596802], [-0.6260003447532654, -0.7352038621902466, -0.083897665143013], [0.15671902894973755, -0.20899571478366852, -0.4587686359882355], [1.0620769262313843, 0.10304364562034607, 0.04002487659454346], [-0.06751048564910889, -0.35408154129981995, 0.6105233430862427], [-0.1829339861869812, 0.9742311239242554, -0.29224342107772827], [-0.00943594891577959, -0.2259809374809265, -0.40747612714767456], [-0.7736321091651917, -0.05733354389667511, 0.4025817811489105], [-0.2628469467163086, -0.022748606279492378, 0.05548080801963806], [0.02070457860827446, 0.08079279959201813, 0.4022151529788971], [0.08675313740968704, 0.2723507881164551, -0.5318105816841125], [0.3185092806816101, 0.4914020895957947, 0.029882904142141342], [0.600308895111084, -0.8274971842765808, -0.4132559895515442], [-0.29831892251968384, 0.15866895020008087, -0.3590761423110962], [-0.16089244186878204, 0.406546950340271, -0.08074909448623657], [-0.32773542404174805, -0.21515968441963196, 0.3949713110923767], [0.07432596385478973, -0.27127760648727417, 0.10522959381341934], [-0.2136411815881729, 0.3958275020122528, -0.7095360159873962], [0.12332090735435486, 0.3822628855705261, 0.12911926209926605], [-1.9700682163238525, -0.09815648943185806, 0.40491223335266113], [0.5322842001914978, 0.8593721985816956, -2.042577028274536]], "hash": "9879471300585896874205339944787106411577041597549885265366480736352869023629873828848291886556367443829082478031124981372110856055272497026923525282086780", "id": "MD_9879471300585896874205339"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4946983383628638305171106 | 494698338362863830517110668558645726256437238639237371653181205906704168301105328173606491230905812947221181620176978355373935556699411034689425982390960 | 2025-04-16T16:32:30 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.583984 | [
[
-0.9223899245262146,
-0.7821593880653381,
-1.0639616250991821
],
[
-0.12582053244113922,
0.0420071966946125,
0.7873088121414185
],
[
0.3091278374195099,
-0.13658934831619263,
4.45368766784668
],
[
-0.15866020321846008,
0.4382933974266052,
-1.152746915817... | [] | null | null | null | null | null | null | 7.24764 | 1.408759 | null | CO_1810030122730580581944580 | 1810030122730580581944580100699790529703792021925708002022142175560723208647616349041270541928541107475279697737782222792663906853591547655457616611746426 | 3380180583909848432449090589412168535787957497926398015183788715950464019373754374451966013137508013646379669949159393051943734603115490743634346708203430 | [
[
12.199000358581543,
0,
0
],
[
0,
12.03499984741211,
0
],
[
0,
0,
12.333999633789062
]
] | [
[
9.960860252380371,
11.528900146484375,
8.933659553527832
],
[
5.477489948272705,
5.3353400230407715,
6.172540187835693
],
[
10.492199897766113,
9.831199645996094,
0.6778020262718201
],
[
9.656189918518066,
1.788140058517456,
7.682569980621338
],
[
... | [
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_86"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5118/MD_4221911614976433103825118.json | null | {"dipole": [[-0.9223899245262146, -0.7821593880653381, -1.0639616250991821], [-0.12582053244113922, 0.0420071966946125, 0.7873088121414185], [0.3091278374195099, -0.13658934831619263, 4.45368766784668], [-0.15866020321846008, 0.4382933974266052, -1.1527469158172607], [-1.3052482604980469, 1.1519097089767456, 0.843987762928009], [0.2141302078962326, -0.16670724749565125, -0.22203636169433594], [0.9136857390403748, -0.9901580810546875, 0.9502956867218018], [-0.47509151697158813, 0.15356016159057617, -0.3637869358062744], [0.763325035572052, -0.05135367065668106, -0.7672547101974487], [1.4491673707962036, -1.4409695863723755, -0.7506479620933533], [-1.2504441738128662, -0.23772573471069336, -0.3428427278995514], [0.0660855770111084, -0.25769755244255066, 0.29089564085006714], [-1.5157902240753174, 0.31298500299453735, -0.8542366623878479], [-0.44936609268188477, -0.6119487881660461, -0.354647696018219], [-0.704024612903595, -1.5736606121063232, -0.9619289040565491], [-0.49535903334617615, 0.39717939496040344, 0.8818956017494202], [-0.2168787270784378, -0.0686962753534317, -0.7953224182128906], [-0.9196825623512268, -0.18308722972869873, 0.2861267626285553], [-0.5648898482322693, -0.21087314188480377, -0.16599556803703308], [-0.1012376993894577, 0.5309538841247559, 0.21976915001869202], [0.8949485421180725, 0.37779945135116577, 0.5164713859558105], [0.20480893552303314, -1.4981889724731445, 0.5136194825172424], [-0.1046716645359993, 0.5361783504486084, -0.18431569635868073], [-0.11562199145555496, -0.13297590613365173, 0.0817502811551094], [0.3102056384086609, 1.0291292667388916, 0.6612023711204529], [0.5403646230697632, -0.9958499670028687, 0.08615509420633316], [4.586225986480713, -3.8078994750976562, -4.122465133666992], [0.35647934675216675, 1.1998443603515625, -0.35730159282684326], [-0.5793955326080322, 0.8253796696662903, -0.06050319969654083], [0.03983255848288536, 0.5071737766265869, -0.4548708200454712], [-0.17221763730049133, -1.3022843599319458, -4.567079544067383], [0.46736639738082886, -0.3193104565143585, 0.21250630915164948], [-0.250691294670105, 0.3329789340496063, -0.128728449344635], [-0.6780287027359009, -0.3149416148662567, 0.0681033805012703], [-0.2383463978767395, 1.1856019496917725, 0.22764341533184052], [-0.4546034336090088, 0.48723897337913513, 0.4545479118824005], [-0.940434455871582, 0.7562164664268494, 0.09037890285253525], [0.48332470655441284, 0.08810348063707352, -0.40747201442718506], [0.26964083313941956, 0.14890030026435852, -0.8930094242095947], [-0.10649972409009933, 1.0266292095184326, 0.10752198845148087], [1.2464234828948975, -0.7523011565208435, 0.09299885481595993], [-0.1354457139968872, -0.3726680278778076, 0.3422529101371765], [-0.32898446917533875, 0.5606028437614441, 0.09180895239114761], [1.0879170894622803, 0.5257062911987305, -1.0090864896774292], [-1.2306965589523315, -0.2277647703886032, 0.6128918528556824], [0.6962408423423767, -1.3771116733551025, -0.3460334539413452], [-0.25970712304115295, 0.17605885863304138, 0.16910763084888458], [-0.4419289231300354, 0.6021050810813904, -0.8789650201797485], [-0.6562314033508301, -0.0431225411593914, 2.2286953926086426], [0.8334529399871826, 0.07040194422006607, 0.20514729619026184], [0.49601978063583374, -0.40052542090415955, -0.23122599720954895], [0.46644696593284607, -0.8042457103729248, -1.378951072692871], [0.271560937166214, 0.05778194218873978, 0.35524213314056396], [-0.891185998916626, -0.27141591906547546, 0.16016584634780884], [-2.0719213485717773, 4.9188551902771, 4.847090244293213], [0.6795873045921326, 0.6115440726280212, 0.07421694695949554], [2.1435775756835938, 0.9298564195632935, 1.4963728189468384], [-0.05568237975239754, 0.8701939582824707, 0.2004539966583252], [0.04041877016425133, 0.23899072408676147, 0.5704650282859802], [-0.48067185282707214, -1.3953741788864136, -0.6796844601631165], [0.45462244749069214, 0.557239294052124, 0.7545472979545593], [-0.4436546564102173, -1.695227026939392, -0.9968388080596924], [-0.19980865716934204, -0.15119114518165588, -0.8526698350906372], [-0.2445617914199829, 0.9270631670951843, 1.409545660018921]], "hash": "4221911614976433103825118024027434053989378621449434106134146326446074931450357626657205283822562678369311518966985424953415953567213359668268786374865778", "id": "MD_4221911614976433103825118"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4966898692669282309389198 | 4966898692669282309389198609666862812557549017321596359620692609784813211460173653622826892532125092807460499458722223176737674197963468442240616507726710 | 2025-04-16T16:09:11 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,521.451172 | [
[
1.5608817338943481,
-0.19404269754886627,
0.9833677411079407
],
[
1.0728421211242676,
-0.05576362833380699,
-0.28216829895973206
],
[
1.5290582180023193,
-0.29085707664489746,
0.5508691072463989
],
[
-0.30129215121269226,
-0.06611180305480957,
-0.8880374... | [] | null | null | null | null | null | null | 2.630719 | 1.140172 | null | CO_1025702599786797153920082 | 10257025997867971539200825144253488138673322955536580597008492012414537697194039701761364151596599661177460575688134712369577391217839117663786427644940809 | 4260181057037938863622546169901312648744248204360476406632274028290679564301342945730091812984893988041116850651710795100834935679404741565302815990574816 | [
[
11.722999572753906,
0,
0
],
[
0,
12.196999549865723,
0
],
[
0,
0,
12.385000228881836
]
] | [
[
1.356719970703125,
1.647320032119751,
1.1744699478149414
],
[
4.117650032043457,
4.465469837188721,
1.8673499822616577
],
[
1.3028899431228638,
4.841139793395996,
4.374959945678711
],
[
4.519130229949951,
1.5487600564956665,
4.904270172119141
],
[
... | [
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_28"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7585/MD_1094877707175437910277585.json | null | {"dipole": [[1.5608817338943481, -0.19404269754886627, 0.9833677411079407], [1.0728421211242676, -0.05576362833380699, -0.28216829895973206], [1.5290582180023193, -0.29085707664489746, 0.5508691072463989], [-0.30129215121269226, -0.06611180305480957, -0.8880374431610107], [0.6816030740737915, 0.7389602661132812, -0.07850812375545502], [0.7012303471565247, 0.540305495262146, 0.09190099686384201], [1.0835914611816406, 0.05832187458872795, 0.0405910350382328], [-0.2301625907421112, -0.2470315843820572, 1.06195867061615], [-0.36241137981414795, 0.9921398758888245, 0.14613430202007294], [0.09839560091495514, 0.04951224848628044, -0.2848494350910187], [-1.666677474975586, -0.026637142524123192, -0.5894834995269775], [-0.30768391489982605, -0.25031283497810364, -0.832695484161377], [0.4106195867061615, 0.7415580749511719, -0.31138116121292114], [1.3200654983520508, 0.14446668326854706, 0.4167943298816681], [0.5349092483520508, 0.4874446392059326, 0.04318167641758919], [0.24053029716014862, 0.5201429128646851, 0.05969176068902016], [0.320660263299942, 0.26396074891090393, -0.47573739290237427], [-0.10308786481618881, -0.00018100565648637712, 0.1465117484331131], [0.547897458076477, -0.5843695998191833, -1.0916097164154053], [-0.2180861085653305, -0.5158213973045349, 0.3688000738620758], [-0.025354675948619843, 0.00579835195094347, 0.03560720756649971], [0.05528488755226135, -0.3066883981227875, -0.3004375100135803], [-0.5280516147613525, -0.2273266613483429, -0.029862849041819572], [-0.4051472246646881, 0.0925489142537117, -0.5728803277015686], [-0.9818472266197205, -0.61400306224823, -0.5960614085197449], [-0.18950264155864716, -0.1496484875679016, 0.6839885115623474], [-0.49923571944236755, 0.5281395316123962, 0.020561112090945244], [1.680474042892456, 0.08251801133155823, 0.24281446635723114], [-0.04231315851211548, -0.19119442999362946, 0.6649952530860901], [1.8630321025848389, 0.7948524355888367, -0.671941339969635], [0.8421869277954102, 0.796184778213501, 0.1205076053738594], [1.472998857498169, 0.3778940439224243, -0.3121627867221832], [0.5504541397094727, -0.5732737183570862, 0.2252461165189743], [-0.29712337255477905, -0.8919923305511475, 0.6209733486175537], [-1.4447141885757446, -0.4464201331138611, -0.09397176653146744], [0.4350399076938629, 0.8036795258522034, -0.07180936634540558], [-2.5536627769470215, -0.19307030737400055, 0.16798816621303558], [-1.072295069694519, -1.1400893926620483, -0.3300592005252838], [-0.8574212789535522, -0.12545029819011688, 0.2921909689903259], [0.3657373785972595, -1.1968994140625, -0.36560675501823425], [0.6165140271186829, 0.6124367713928223, -0.8531990051269531], [0.19561827182769775, -0.2098323553800583, 0.6713335514068604], [2.143296718597412, 0.5021323561668396, -0.6579365730285645], [-0.7172015309333801, -0.12629567086696625, -0.22474630177021027], [-0.8636340498924255, -0.3652699291706085, 0.31610530614852905], [-1.4295945167541504, -0.7265438437461853, 0.1923951357603073], [-1.174338459968567, -0.7987790107727051, -0.1580369621515274], [-0.38809260725975037, 0.6067978143692017, -0.30974438786506653], [0.2918742001056671, -0.13111135363578796, 0.8611164689064026], [0.5374824404716492, -0.6714420318603516, -0.32756009697914124], [0.7263957858085632, 1.0348855257034302, 0.2271929532289505], [0.8008549213409424, 0.4070359766483307, -1.3599001169204712], [0.2159094214439392, 0.09397279471158981, 0.4866681694984436], [-1.3516684770584106, 0.05009743198752403, 0.614854097366333], [-0.10444232076406479, -0.7583370804786682, 0.8562442064285278], [0.03980119153857231, -0.08692282438278198, -0.2293321192264557], [1.490156888961792, 0.14470939338207245, 1.3377588987350464], [-0.67486572265625, 1.1578962802886963, -0.5373585224151611], [0.5593157410621643, -0.15429344773292542, 0.679854154586792], [-1.636355996131897, 0.07666566967964172, 0.5969278812408447], [-0.14551158249378204, -1.082092523574829, -0.7444860339164734], [-2.503488302230835, 0.2516549527645111, -0.7680501937866211], [-0.3148799240589142, 0.13956308364868164, 0.5248028039932251], [-1.5938082933425903, 0.3019251525402069, -0.00036869620089419186]], "hash": "10948777071754379102775858166124013030015954329987736079513113490753582097594067447662271190458690644885186042343750230234275100160186135091239613795516292", "id": "MD_1094877707175437910277585"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4959885074261416243878444 | 4959885074261416243878444617998370445121306461388828510421292511486225757932184856588986396580786093832720075449173190570101900640198018697960332938269995 | 2025-04-16T16:29:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.910156 | [
[
0.23206159472465515,
0.19935666024684906,
0.14570030570030212
],
[
-0.20671720802783966,
-0.046523597091436386,
1.4887608289718628
],
[
-7.031238555908203,
4.688327789306641,
-3.1880722045898438
],
[
0.36294156312942505,
1.1686327457427979,
0.19170659780... | [] | null | null | null | null | null | null | 9.032305 | 1.662905 | null | CO_1893089479790305230555013 | 1893089479790305230555013509731857983666443361035312816439564954405831387943319014288164474950611990171766406765226597436586954642429678764039789176038518 | 1418783791408339666787261401573968664820514472685264651724036228808324819663336919158883981982593300793239620462661041601723161740232258660421616894437869 | [
[
11.986000061035156,
0,
0
],
[
0,
11.762999534606934,
0
],
[
0,
0,
11.873000144958496
]
] | [
[
11.159700393676758,
7.574130058288574,
8.96444034576416
],
[
2.2151899337768555,
3.2360401153564453,
-0.07036100327968597
],
[
3.089050054550171,
6.725900173187256,
4.737380027770996
],
[
11.551799774169922,
9.271490097045898,
6.513850212097168
],
[
... | [
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.025_set.000_150"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3573/MD_1132553874210824111133573.json | null | {"dipole": [[0.23206159472465515, 0.19935666024684906, 0.14570030570030212], [-0.20671720802783966, -0.046523597091436386, 1.4887608289718628], [-7.031238555908203, 4.688327789306641, -3.1880722045898438], [0.36294156312942505, 1.1686327457427979, 0.1917065978050232], [-1.4366414546966553, 0.5304602384567261, -1.1080338954925537], [-0.16299714148044586, -0.8571204543113708, -2.957468032836914], [0.3036087155342102, -1.2962751388549805, 0.0018676493782550097], [-0.02486359514296055, -0.3606630265712738, -0.3729698956012726], [2.7796175479888916, 0.31143105030059814, 1.5031769275665283], [-0.9599429368972778, 0.2318127155303955, 1.475006341934204], [0.7377590537071228, 0.39484789967536926, -1.3883453607559204], [-0.38588812947273254, 1.6268125772476196, -1.1261298656463623], [0.17298947274684906, -1.355629563331604, 0.6197381615638733], [-0.42453232407569885, -0.8820272088050842, 0.8316659927368164], [-0.06235593557357788, -0.2509617805480957, 0.5376654863357544], [-1.823284387588501, -2.3510634899139404, -1.187467098236084], [-0.37937140464782715, 0.9414783120155334, 2.59445858001709], [-1.0445060729980469, 2.6843509674072266, 0.8620677590370178], [-0.230363130569458, 0.19448699057102203, -0.0354781374335289], [0.34479933977127075, 0.3138185739517212, -0.4351489245891571], [0.7813423275947571, 0.6842368841171265, 1.2387219667434692], [0.40456101298332214, -0.38678595423698425, 0.3320811092853546], [0.7271876931190491, 0.6137197613716125, 0.9028109908103943], [-2.8287487030029297, -2.328338146209717, 1.9719645977020264], [-0.4405210018157959, -0.3140263259410858, 0.1315612941980362], [0.34908947348594666, 0.31214168667793274, 0.0010382113978266716], [0.5413313508033752, -0.5374387502670288, 0.010055584833025932], [-1.1380170583724976, -0.5223417282104492, -0.44711124897003174], [6.690539836883545, -1.8153576850891113, 4.569531440734863], [0.06493012607097626, -0.4384281039237976, -0.2408897429704666], [-0.047523241490125656, 0.05024449899792671, -0.11075180768966675], [1.5422062873840332, -0.23558606207370758, -0.3769674301147461], [-1.5765619277954102, 0.41249752044677734, -0.29026931524276733], [-0.5834928154945374, -0.8674896955490112, -1.688559651374817], [-0.47428521513938904, 0.07384105771780014, 0.24713289737701416], [0.7536972761154175, -0.7507575154304504, -0.3636743128299713], [1.3002557754516602, 0.7828674912452698, 0.7130352854728699], [0.1516827493906021, -0.24475771188735962, -0.8027292490005493], [0.7580167651176453, -0.024153457954525948, 0.008957723155617714], [-0.33377495408058167, -0.1622895747423172, -0.20463204383850098], [0.4148732125759125, -0.4451114237308502, -0.49767249822616577], [2.7429068088531494, 0.0012469850480556488, -0.7156032919883728], [-0.42258137464523315, 0.21440429985523224, -0.2161603569984436], [0.8135952353477478, -0.2433086335659027, 0.8590431213378906], [-0.44617897272109985, 0.2630521357059479, -0.46614769101142883], [0.049269020557403564, 0.0052141970954835415, -0.17453984916210175], [1.5671619176864624, 0.5971335768699646, 0.7759661078453064], [0.03260107338428497, 0.699970006942749, 0.2443905472755432], [-1.136740803718567, 1.7811070680618286, 0.4870055019855499], [-0.47765234112739563, -0.5416465997695923, 1.6930955648422241], [0.07395109534263611, -0.9781391620635986, 0.3412517309188843], [-0.5703185200691223, -0.24947002530097961, 1.3344405889511108], [-0.09869693964719772, 1.8580576181411743, 1.3167740106582642], [0.24764762818813324, -0.4924840033054352, -0.5097962617874146], [0.7559927701950073, 0.2809840440750122, 0.1114598959684372], [-0.18330423533916473, -1.1843863725662231, -1.4786815643310547], [-0.5031052231788635, 0.1067393496632576, -0.01636970043182373], [-2.153583288192749, -1.011183500289917, -2.834123373031616], [2.6204164028167725, 1.1283347606658936, -0.5911634564399719], [-1.178216814994812, -2.41059947013855, -1.186970829963684], [-0.06804938614368439, -0.6243281364440918, -1.1283996105194092], [0.6743782758712769, 1.1102867126464844, -0.04809454083442688], [-0.2732810080051422, -0.11480644345283508, -0.7621917128562927], [0.1168566420674324, 0.06228857487440109, -0.5918705463409424]], "hash": "11325538742108241111335731730735013684290018581948552172916259141392498799033727261950655642233065670820382483617071500702570197331753994519239926191772154", "id": "MD_1132553874210824111133573"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4968897605092886148937000 | 496889760509288614893700096249790266451479939586418633425907626516563525694180471656483544736039187548547653697384589655031946953594739256238629591715011 | 2025-04-16T17:29:43 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.427734 | [
[
0.5051698088645935,
0.3782000243663788,
0.0041075944900512695
],
[
-0.03163536638021469,
0.16856049001216888,
0.6411323547363281
],
[
0.8386537432670593,
0.3046376705169678,
1.0316427946090698
],
[
-0.10078878700733185,
0.17739994823932648,
-1.6709563732... | [] | null | null | null | null | null | null | 8.124642 | 1.558612 | null | CO_1280163082218473596222591 | 12801630822184735962225914588603521379569802339829575419264724157225487595217327297238730826027202812635250669659355038990397432622858404112794922314187213 | 10483480431578218202178374539483144751927734883889839386102932583647629147207203278548746771687544993756732447041851725460849047850817875211913163167879049 | [
[
11.730999946594238,
0,
0
],
[
0,
11.779999732971191,
0
],
[
0,
0,
11.944000244140625
]
] | [
[
5.529369831085205,
5.933740139007568,
1.2297699451446533
],
[
8.738690376281738,
0.11948700249195099,
2.917210102081299
],
[
3.4395599365234375,
11.043700218200684,
11.417499542236328
],
[
9.452930450439453,
9.023189544677734,
7.973559856414795
],
[
... | [
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_46"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3464/MD_7991939017345174313583464.json | null | {"dipole": [[0.5051698088645935, 0.3782000243663788, 0.0041075944900512695], [-0.03163536638021469, 0.16856049001216888, 0.6411323547363281], [0.8386537432670593, 0.3046376705169678, 1.0316427946090698], [-0.10078878700733185, 0.17739994823932648, -1.6709563732147217], [1.2521473169326782, 0.014728821814060211, -0.17215438187122345], [0.41480326652526855, 1.9714746475219727, -0.7300878763198853], [-0.4492642879486084, -0.08011402934789658, 0.24998733401298523], [3.148512840270996, 0.8946173787117004, 2.2815866470336914], [-0.38514816761016846, 0.10959481447935104, -0.6319221258163452], [-0.6961729526519775, -0.692410945892334, 0.777905285358429], [0.45126819610595703, 0.26325783133506775, -0.17029906809329987], [-1.3634909391403198, -0.5008842945098877, -0.7288691997528076], [0.13594038784503937, -1.6008141040802002, -1.4273710250854492], [-0.06429300457239151, 0.03959139063954353, 0.3363296091556549], [0.6666973233222961, -0.40192359685897827, 0.15435360372066498], [1.3453400135040283, 0.5791589617729187, -1.4643419981002808], [-0.7502350211143494, -0.8552573919296265, 1.8188451528549194], [-0.7783310413360596, 0.9983680844306946, -0.13728611171245575], [0.0011878496734425426, -0.30914071202278137, 1.943878412246704], [0.6004425883293152, 0.06278325617313385, 0.19407355785369873], [-0.557346761226654, -0.5746492743492126, 0.033751387149095535], [-0.08413935452699661, 0.0762614905834198, 0.5399856567382812], [-0.30308422446250916, 0.7751505970954895, -0.38681989908218384], [1.5517759323120117, -0.31195658445358276, -0.17858882248401642], [0.3700629770755768, 0.3334273397922516, -0.10725510865449905], [-1.4722018241882324, 0.003090465907007456, 0.2510198950767517], [-0.7182103991508484, -0.24033592641353607, 0.8458507657051086], [0.37837639451026917, 1.1634652614593506, 1.8019380569458008], [-0.21660001575946808, 0.04805700480937958, 0.30434712767601013], [-0.9693485498428345, 0.142748162150383, 0.5026661157608032], [0.9522980451583862, 0.24682435393333435, -0.8895780444145203], [0.8836634755134583, 1.0740176439285278, 0.3421032726764679], [2.0262343883514404, 0.05246284604072571, 1.3225774765014648], [0.33692455291748047, -0.39090898633003235, 0.3942832946777344], [-1.0961194038391113, -1.010697603225708, 0.4536516070365906], [0.24974101781845093, 0.38582077622413635, -0.1473216414451599], [-0.011536025442183018, 0.16729551553726196, -0.4157252609729767], [1.0324362516403198, 0.390831857919693, 1.5593045949935913], [-1.5848238468170166, -0.9487730860710144, -1.6357723474502563], [0.5786334276199341, -0.6905247569084167, -1.6153372526168823], [-1.3604745864868164, 0.02460957132279873, 0.8834618926048279], [0.2021787017583847, 0.247674360871315, -0.5190990567207336], [0.5441169142723083, -1.3226310014724731, 0.9744296073913574], [1.4517682790756226, -0.565276563167572, 0.7486517429351807], [-0.7403496503829956, 0.12696003913879395, -2.0647428035736084], [2.0237064361572266, -0.008703184314072132, -1.369903802871704], [0.8880405426025391, 0.10028176754713058, -1.0128357410430908], [-1.462756633758545, 1.1622198820114136, 2.5124800205230713], [0.029735323041677475, -0.19640296697616577, -0.4696202278137207], [-5.935491561889648, -3.457263231277466, -4.33901834487915], [2.5571460723876953, 2.841871738433838, 1.8666049242019653], [-0.11549600958824158, 1.7097079753875732, 0.8900542259216309], [-1.244950771331787, -0.7231119871139526, -0.8761836290359497], [-0.18258997797966003, -0.06883974373340607, 1.402085781097412], [-0.6814539432525635, -0.8741807341575623, -1.2410576343536377], [-1.4456712007522583, -0.5172185301780701, 0.1081385388970375], [-1.0526970624923706, -0.07113368064165115, 0.04053909704089165], [0.497112512588501, -0.6288949251174927, -0.27126064896583557], [1.0160300731658936, 1.2272554636001587, -0.022671474143862724], [1.0889233350753784, -0.9999051094055176, -2.3594608306884766], [-0.592666506767273, 0.5003449320793152, -0.9165576696395874], [0.11931255459785461, 0.5920833945274353, -0.3999556601047516], [-1.4798287153244019, -0.723617434501648, 0.6090079545974731], [-0.20972847938537598, -0.5908405184745789, 0.5511797070503235]], "hash": "7991939017345174313583464206530135051222019134677054873712654197456466606037707005620153047815873868620202725717335333039602418198076684906404707446830263", "id": "MD_7991939017345174313583464"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4968969221080052452786590 | 4968969221080052452786590096458211181761965869671359429277871374370083407641610083055417877183033992957502523695182876543839155058591069253904474992230507 | 2025-04-16T21:28:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.776367 | [
[
-0.4981090724468231,
2.1599488258361816,
0.1717553436756134
],
[
-2.212811231613159,
0.04964543133974075,
0.313416451215744
],
[
-0.8236919641494751,
-1.000535011291504,
0.596483051776886
],
[
-0.4938611090183258,
-0.4793744683265686,
-0.5862202644348145... | [] | null | null | null | null | null | null | 8.252179 | 1.761718 | null | CO_2988403314941451295776009 | 2988403314941451295776009644953389067991216529655227346969511764425672336399846730317327282740283537397271891642809431102975845123029214992472658464774573 | 12442816546310058119222961399176009023736014868948234016168020870049529210756037735159833775778519701500624461733714056845452199926961327809723551255962389 | [
[
12.03600025177002,
0,
0
],
[
0,
12.220000267028809,
0
],
[
0,
0,
12.109000205993652
]
] | [
[
2.172139883041382,
1.2137800455093384,
8.410730361938477
],
[
7.7993998527526855,
1.9659500122070312,
4.56063985824585
],
[
0.014480000361800194,
3.260080099105835,
9.031350135803223
],
[
3.7871201038360596,
1.6319700479507446,
10.714099884033203
],
... | [
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_107"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1070/MD_5490879454145159999881070.json | null | {"dipole": [[-0.4981090724468231, 2.1599488258361816, 0.1717553436756134], [-2.212811231613159, 0.04964543133974075, 0.313416451215744], [-0.8236919641494751, -1.000535011291504, 0.596483051776886], [-0.4938611090183258, -0.4793744683265686, -0.5862202644348145], [0.024704188108444214, -0.6334241628646851, 0.9914806485176086], [-0.7121405601501465, -1.6436455249786377, -0.17218318581581116], [0.43868058919906616, 0.008723752573132515, 0.08417174965143204], [0.73943692445755, 0.6437142491340637, 0.8163936734199524], [0.19236890971660614, 0.5894603729248047, 0.07363485544919968], [0.8480685949325562, -1.6142373085021973, 1.08110511302948], [-0.3599194884300232, 0.7504052519798279, 0.23340576887130737], [0.05319252610206604, 0.1224374771118164, 0.3230174481868744], [-0.34184977412223816, -0.13301756978034973, -0.14161790907382965], [-2.72717022895813, 1.5915905237197876, -3.442861795425415], [0.6474459171295166, -0.9278612732887268, -0.8408710360527039], [0.10261324048042297, -0.04762402921915054, 0.5086911916732788], [-0.21735025942325592, -0.35429802536964417, 0.04535477235913277], [4.759477138519287, -5.839756488800049, -1.3962616920471191], [-0.8866984248161316, -0.20416049659252167, 0.23019343614578247], [0.38347747921943665, -1.2948306798934937, 0.23095756769180298], [0.07054129987955093, 1.1456270217895508, -0.5143738985061646], [-0.7017959952354431, -0.4105527102947235, 0.4163752496242523], [0.3742806315422058, 1.1408571004867554, 1.111065149307251], [-0.7138621807098389, 0.7127123475074768, -1.523140549659729], [1.1636910438537598, 1.3011397123336792, 0.12576036155223846], [1.788412094116211, 1.1885099411010742, 1.398922324180603], [1.34441339969635, -0.15806782245635986, 0.20220749080181122], [-2.31961989402771, -0.6523793935775757, -1.0688960552215576], [2.264802932739258, 0.8638845086097717, 0.14438492059707642], [-0.5260564684867859, -1.2045186758041382, -0.5354903340339661], [-0.22511345148086548, -0.03417612984776497, -0.5499486923217773], [0.7009032964706421, -1.1104532480239868, 0.13568945229053497], [-0.3834209144115448, 0.2004411518573761, 0.8689696192741394], [-1.3972280025482178, 0.6789975166320801, 0.028279049322009087], [1.0474854707717896, 1.7346971035003662, 0.6337255239486694], [1.22455632686615, 0.4040699303150177, 1.5090807676315308], [-1.3284015655517578, -1.2536184787750244, -0.1987365037202835], [-0.08061179518699646, 0.13044749200344086, -0.20040103793144226], [0.21158276498317719, -1.1087322235107422, 1.2608968019485474], [0.25113508105278015, -0.48662909865379333, -0.3168087601661682], [1.958357810974121, -0.8784930109977722, -1.734131932258606], [-1.0627557039260864, 1.5454243421554565, -1.4271016120910645], [-0.7260831594467163, 0.1611366868019104, 0.024062439799308777], [-0.540637195110321, -1.66097891330719, 0.2398088425397873], [-0.6913356781005859, -0.5194682478904724, -0.4326976239681244], [1.8296376466751099, 0.07241512089967728, -2.136065721511841], [0.4314059019088745, -1.0240272283554077, -0.8637250661849976], [0.3279241621494293, -0.6971607804298401, -0.4948597252368927], [-1.0146369934082031, -2.3056769371032715, 1.2287821769714355], [-0.24852952361106873, -0.2747012972831726, 0.1841290444135666], [0.6953029036521912, -0.004819275811314583, -1.0793176889419556], [-2.4230406284332275, 7.770263195037842, 1.3602714538574219], [0.21310485899448395, 0.033112723380327225, -0.950133204460144], [-0.8603240251541138, 0.4330179989337921, 1.6983704566955566], [2.6624159812927246, -1.7084599733352661, 3.143372058868408], [-0.03926125913858414, 0.20006319880485535, 0.18177492916584015], [0.3870333135128021, 1.3950872421264648, 2.7614681720733643], [-1.963043451309204, 0.052764177322387695, 0.4615032374858856], [1.171492338180542, 0.1567339301109314, -1.7948737144470215], [1.160719394683838, 0.0332515612244606, -1.6569561958312988], [-0.2888881266117096, 0.9771323204040527, 0.017193995416164398], [-0.2580636739730835, 1.3073972463607788, -0.7419653534889221], [-0.19164180755615234, 0.007129669189453125, 0.7835323810577393], [-2.210365056991577, 0.10157657414674759, -0.8200327754020691]], "hash": "5490879454145159999881070939615734587972026311125862420913686269370921544894721848352473548932454553294052869630080766643788306859205270270148233743938455", "id": "MD_5490879454145159999881070"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4965168802003663003833252 | 4965168802003663003833252160493126716176280404517205877098716913079918683194452296581927877346354086386874719188319829205792683144649159292734678390166226 | 2025-04-16T18:40:35 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,494.266602 | [
[
-0.12625710666179657,
-0.00047976785572245717,
-0.2090049684047699
],
[
0.4206484258174896,
-0.3035213053226471,
0.43098580837249756
],
[
0.11535768210887909,
0.26930198073387146,
-0.34566938877105713
],
[
-0.10700520128011703,
0.2301301807165146,
-0.160... | [] | null | null | null | null | null | null | 5.144739 | 1.551501 | null | CO_9372440670300601155900527 | 937244067030060115590052760733971208987049276757026076940046790672025121306160956018527201289777324028074496105251870461596576236374009004593376619083932 | 5762197084084011228612495547500899277997134058897036802135686141689059430332684354230163628190310793055082776901515590582383940292975236837280423114617896 | [
[
11.73799991607666,
0,
0
],
[
0,
12.303999900817871,
0
],
[
0,
0,
12.192999839782715
]
] | [
[
3.1204700469970703,
3.4465699195861816,
2.361449956893921
],
[
1.4000500440597534,
12.03279972076416,
0.1320910006761551
],
[
11.29069995880127,
6.658949851989746,
6.384819984436035
],
[
7.17533016204834,
6.681310176849365,
2.551870107650757
],
[
... | [
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_23"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6451/MD_3210695595186480990556451.json | null | {"dipole": [[-0.12625710666179657, -0.00047976785572245717, -0.2090049684047699], [0.4206484258174896, -0.3035213053226471, 0.43098580837249756], [0.11535768210887909, 0.26930198073387146, -0.34566938877105713], [-0.10700520128011703, 0.2301301807165146, -0.1601966917514801], [-0.260699063539505, -1.4386149644851685, -2.520829439163208], [0.18632373213768005, 0.13623195886611938, -0.32789328694343567], [0.7112982869148254, -0.7020376324653625, 1.2429484128952026], [-3.281294345855713, 0.9245162606239319, 1.4156005382537842], [0.8112468123435974, 0.21139301359653473, 0.10972697287797928], [0.5387736558914185, 1.0767816305160522, -0.4483201801776886], [-0.8120438456535339, -0.43490055203437805, 1.9861592054367065], [-3.303616523742676, 0.9853979349136353, 0.5896964073181152], [0.9530709385871887, 0.504481315612793, -0.2463672161102295], [-0.35764095187187195, 0.024067068472504616, 0.30432501435279846], [-0.5198025107383728, 0.9426440596580505, 0.575436532497406], [0.15962283313274384, -0.5442644953727722, 1.5157579183578491], [0.17262695729732513, 0.26082557439804077, -1.7329919338226318], [0.004713346250355244, 1.0074621438980103, -1.0254572629928589], [-1.1210858821868896, 0.769289493560791, -0.605455219745636], [-2.0634500980377197, -0.6294523477554321, 1.0412582159042358], [-1.2179747819900513, -0.42307090759277344, 0.7081152200698853], [-0.11345558613538742, -1.0321117639541626, 0.5269584059715271], [0.6485258340835571, -0.614327073097229, -0.4198102355003357], [-1.8736240863800049, 0.23666541278362274, 0.3077235221862793], [0.42846304178237915, 0.6631656885147095, 0.05266287922859192], [-0.5182294845581055, 1.1027507781982422, 0.007709195837378502], [-0.5048726201057434, -0.09394502639770508, -0.036031439900398254], [0.44928330183029175, -0.2014356553554535, 0.02899998612701893], [0.4907819330692291, 0.5499919056892395, 1.3210893869400024], [0.2753620743751526, 0.3347427248954773, -0.6374757289886475], [-0.20587800443172455, -0.1791287511587143, -0.5135470032691956], [-0.5685352087020874, -0.3011029064655304, -0.03243909403681755], [1.1041370630264282, 1.37218177318573, -1.0305341482162476], [-0.4596664607524872, 0.9570504426956177, 0.49698755145072937], [0.03403986245393753, -0.0375041663646698, 0.4881511926651001], [1.380179524421692, 2.9221127033233643, 0.03209405392408371], [-0.18692228198051453, 0.5821537971496582, 0.6400678753852844], [1.7425158023834229, -0.5448434948921204, 0.5231649875640869], [-1.227007508277893, -2.6487293243408203, 1.6139205694198608], [1.4017695188522339, 0.13503485918045044, -1.4113386869430542], [0.5235382914543152, -1.2838325500488281, 1.2036265134811401], [-1.351020097732544, -1.1977277994155884, -2.5978996753692627], [-0.7594118118286133, 0.3226564824581146, -0.15681518614292145], [1.432557463645935, -0.49144527316093445, 0.28086987137794495], [-0.916347861289978, 0.5795863270759583, -0.7838666439056396], [-0.0011071170447394252, -0.5780240893363953, -0.6282968521118164], [2.5134549140930176, 2.063640832901001, -1.8397873640060425], [2.8496339321136475, -3.3066933155059814, 2.7228126525878906], [2.4776723384857178, -1.5715786218643188, -1.1901538372039795], [1.1701059341430664, 0.2767026424407959, -0.3093268573284149], [-1.2042235136032104, 0.838164746761322, -0.785496711730957], [-0.6384784579277039, -1.2295539379119873, -0.9065956473350525], [-0.9797044396400452, -1.2439321279525757, -1.404903769493103], [0.7797857522964478, 0.23827184736728668, 1.2602894306182861], [0.1346106231212616, -0.06668362021446228, 0.08189477771520615], [0.8549293279647827, -0.0856480747461319, -0.8216988444328308], [-0.225885808467865, -0.0844864472746849, 0.9407296180725098], [2.9781694412231445, -0.11358876526355743, -0.22377339005470276], [-0.05079060047864914, 1.5427528619766235, 0.9820297956466675], [0.5437620878219604, 1.1623566150665283, 0.19381079077720642], [-0.680938184261322, -0.35643818974494934, -0.554702639579773], [-1.3441948890686035, -0.445395290851593, 0.6959179043769836], [-1.0145598649978638, -0.6826731562614441, -0.02592083439230919], [-0.29136306047439575, -0.35598158836364746, -0.3874071538448334]], "hash": "3210695595186480990556451291647091125434779073744788957750359332287426577172474124332270634056297270051550362567203801081921244634093695696419865477098560", "id": "MD_3210695595186480990556451"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4961588510238739061348739 | 4961588510238739061348739536159181579823940472918726401474224898809838831373070470404551090996102856481069501088125318630067954345140814847520322961928739 | 2025-04-16T16:03:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.902344 | [
[
-0.4205460846424103,
-0.10333315283060074,
-0.0065090046264231205
],
[
-1.1674937009811401,
-2.2762346267700195,
4.487670421600342
],
[
-0.05938014015555382,
-0.4329146444797516,
0.11575157940387726
],
[
0.36577439308166504,
0.10583997517824173,
-0.17898... | [] | null | null | null | null | null | null | 5.445344 | 1.745343 | null | CO_1731108531267912508303738 | 1731108531267912508303738419566659032579484150814148396176270406100152782021174269040452489727323571717350521995715318874275396548579199983348238473659181 | 7554828340069118518128934015527975609603858454739738048861603395428270023604305329478648139805602424120564886596557904393771195756331543396013427736028583 | [
[
11.821000099182129,
0,
0
],
[
0,
12.253000259399414,
0
],
[
0,
0,
12.076000213623047
]
] | [
[
4.465129852294922,
4.541470050811768,
2.9440500736236572
],
[
12.035699844360352,
10.13029956817627,
2.722830057144165
],
[
8.833109855651855,
9.43356990814209,
11.083100318908691
],
[
3.2846500873565674,
7.500120162963867,
9.14583969116211
],
[
... | [
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_99"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4957/MD_6864358501154592633334957.json | null | {"dipole": [[-0.4205460846424103, -0.10333315283060074, -0.0065090046264231205], [-1.1674937009811401, -2.2762346267700195, 4.487670421600342], [-0.05938014015555382, -0.4329146444797516, 0.11575157940387726], [0.36577439308166504, 0.10583997517824173, -0.17898477613925934], [-1.2229416370391846, 0.7708768844604492, 0.48683735728263855], [0.00010952899174299091, -1.1600215435028076, -0.15498507022857666], [-2.6115682125091553, -0.6990320682525635, 1.3186827898025513], [1.3480689525604248, -0.8195371031761169, -0.10664936155080795], [1.3286340236663818, 0.695450484752655, 0.41626572608947754], [-0.05006040632724762, -0.19682617485523224, -0.14870180189609528], [-0.9099900126457214, 3.89400053024292, -0.9794391393661499], [-0.14750315248966217, 0.8130954504013062, -0.8111917972564697], [-0.347196102142334, 0.22511500120162964, -0.30861568450927734], [1.7335267066955566, -1.4202373027801514, 3.165526866912842], [-0.5820396542549133, 1.0370374917984009, 1.3216904401779175], [-1.092976450920105, 0.5385231971740723, -0.6490426063537598], [0.7282716631889343, -0.00021134468261152506, -0.05370314419269562], [-0.08757640421390533, 0.24013949930667877, 0.052296239882707596], [-2.651231050491333, -1.4992473125457764, -0.3879280388355255], [0.8585057258605957, 0.44625455141067505, 0.7196548581123352], [-0.18275144696235657, -0.029791371896862984, -0.04954772815108299], [0.19315771758556366, 0.6419190764427185, 0.623742401599884], [-0.12378936260938644, -0.07709452509880066, 0.2792644798755646], [0.9109392762184143, -0.20454668998718262, -1.098610758781433], [1.222876787185669, 0.761352002620697, 1.3632086515426636], [1.7391096353530884, -3.3188822269439697, 0.07678908109664917], [-1.2310796976089478, -1.1646429300308228, 0.5460575819015503], [0.4417021572589874, 2.316246747970581, 0.6570572257041931], [-1.493857741355896, -0.9231206774711609, -0.040563780814409256], [1.4915308952331543, 1.4688074588775635, 0.3346681594848633], [0.6187323927879333, -0.20529229938983917, -0.14775049686431885], [-0.2621872127056122, 0.0027778197545558214, 0.07630211114883423], [-0.07858525216579437, -0.02757919579744339, -0.02365672029554844], [-0.18236424028873444, 1.2876614332199097, 0.3525537848472595], [0.4884720742702484, 0.3084501028060913, 0.10045403242111206], [-0.10602817684412003, -0.8469840884208679, 0.8146540522575378], [-0.35756537318229675, 0.7009686231613159, -1.028325080871582], [-1.147568702697754, 0.3047410249710083, 0.00781769584864378], [0.21758320927619934, -0.7130126953125, -1.375791072845459], [0.7729018926620483, 0.5179703235626221, -2.977161169052124], [0.3337266147136688, -0.5003073811531067, 0.13009268045425415], [1.1280221939086914, -1.5224133729934692, -1.14387047290802], [-3.581376075744629, 0.06687799096107483, -1.2295910120010376], [-1.228378415107727, 0.2529461681842804, -1.713093638420105], [0.022074976935982704, 0.4029504954814911, 1.1690045595169067], [1.781720519065857, -0.812208890914917, -1.641296625137329], [-0.28808286786079407, 0.8811576962471008, -0.4686257243156433], [-0.6391932368278503, -0.17659981548786163, -0.3924033045768738], [0.39778050780296326, -1.7309057712554932, 0.016785703599452972], [0.9382387399673462, 0.6265855431556702, -1.0347317457199097], [-0.482616126537323, -0.06235233694314957, 0.21854840219020844], [-2.051689863204956, -0.8575025200843811, -1.3086488246917725], [0.09629501402378082, 0.2252965122461319, 1.2899826765060425], [0.30913761258125305, -0.6304807662963867, -0.010933359153568745], [1.9129815101623535, 1.9956130981445312, -1.4502040147781372], [-0.3350306749343872, 0.04749341681599617, 0.34496748447418213], [1.7597129344940186, -2.091317892074585, 4.7097320556640625], [-0.6600499749183655, -1.7589420080184937, 1.4207185506820679], [1.3871045112609863, 1.9711742401123047, -0.8511806726455688], [0.5106257200241089, 0.5047338008880615, -0.9112951159477234], [-2.687786102294922, 0.8042760491371155, -1.4000458717346191], [2.3615407943725586, 0.1931438446044922, 1.5511378049850464], [0.6419093012809753, 1.7073944807052612, -4.837620258331299], [0.42909809947013855, -0.49553540349006653, 0.7532376050949097]], "hash": "6864358501154592633334957912921466699507435631868126444645671648494137175269412458149979190621914592149968991025158140395634629660762944560680673673032026", "id": "MD_6864358501154592633334957"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4970449320678150525569853 | 4970449320678150525569853760707874380852644599482496025544484380441966277783472942311992766912810884888528579509866212596019916453338151283400046023798247 | 2025-04-17T17:45:49 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.172852 | [
[
0.5247698426246643,
-0.12671013176441193,
-0.018666209653019905
],
[
0.08981634676456451,
0.1863252818584442,
-0.18696753680706024
],
[
0.04952510446310043,
0.34109488129615784,
0.007989959791302681
],
[
-0.2160765379667282,
-1.0608433485031128,
0.295477... | [] | null | null | null | null | null | null | 3.093705 | 1.011191 | null | CO_1127715426333033051571389 | 11277154263330330515713896975268159281628299652352212556928229960489933514745723748709233576256268882728598702440084252677437957451423802911251486873126643 | 10637783642761564608947315293786678227919676039826164758879816264591176383665204815490522989722963016117389767909649547576681080925947561399538790049965715 | [
[
11.937000274658203,
0,
0
],
[
0,
12.163000106811523,
0
],
[
0,
0,
12.274999618530273
]
] | [
[
4.287010192871094,
1.025730013847351,
3.523279905319214
],
[
9.316650390625,
5.8726701736450195,
6.49675989151001
],
[
6.7100701332092285,
3.5834898948669434,
8.921890258789062
],
[
7.480199813842773,
2.1095399856567383,
10.857600212097168
],
[
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.036_set.000_65"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2564/MD_1685011214733453833402564.json | null | {"dipole": [[0.5247698426246643, -0.12671013176441193, -0.018666209653019905], [0.08981634676456451, 0.1863252818584442, -0.18696753680706024], [0.04952510446310043, 0.34109488129615784, 0.007989959791302681], [-0.2160765379667282, -1.0608433485031128, 0.29547736048698425], [0.5882071852684021, 0.8857548236846924, -0.4046216905117035], [-0.01468459889292717, -0.47745436429977417, 0.31784698367118835], [0.2845882177352905, 0.5146813988685608, -0.4404207170009613], [-1.1841729879379272, 1.0800988674163818, -0.49876779317855835], [0.18557657301425934, 0.024345776066184044, 0.6863081455230713], [-1.1308138370513916, 0.3006133735179901, 0.48971134424209595], [0.12850219011306763, 0.10137705504894257, 0.15603047609329224], [0.031709928065538406, -1.4369966983795166, -1.8604795932769775], [-1.322679877281189, 1.8458530902862549, 0.7432405948638916], [0.174913689494133, 0.16352421045303345, -0.8886035680770874], [0.2991401255130768, 0.07449514418840408, -0.04422502964735031], [-0.4704979956150055, -0.12061405181884766, -0.470902681350708], [0.40480682253837585, 0.020184189081192017, 0.2872709035873413], [0.16458505392074585, 0.1570594310760498, 0.48187410831451416], [-0.27309179306030273, -0.533854603767395, -0.2832604944705963], [-0.036260783672332764, -0.11901430785655975, 0.03641607612371445], [0.5551201701164246, 0.2359655648469925, -0.21323393285274506], [0.589023768901825, 0.299625039100647, 0.39675360918045044], [-0.3897632956504822, -0.9227030873298645, 0.7358924150466919], [-0.22696515917778015, -0.34875625371932983, -0.049217600375413895], [0.8347755074501038, 0.5643864274024963, -0.4275297224521637], [-0.29637569189071655, 0.41654184460639954, 0.2680477797985077], [0.7311121821403503, 1.7474095821380615, 0.14827191829681396], [0.09172256290912628, -0.278144508600235, 0.454385906457901], [-0.6868069767951965, 0.515823483467102, 1.6852161884307861], [1.5563011169433594, -0.10802026838064194, 0.6010323762893677], [-0.8495038151741028, -0.3310917615890503, 1.4122868776321411], [-0.15567515790462494, 0.14697660505771637, -0.03868173435330391], [-1.016676902770996, 0.5037418603897095, -0.06190033629536629], [0.6771910190582275, 0.08077377825975418, -0.7466581463813782], [-0.8491520881652832, 0.7488929033279419, 0.07942703366279602], [-0.4639509320259094, 0.07685798406600952, -0.6063092947006226], [1.7663339376449585, -1.4095178842544556, -2.1128971576690674], [-0.04242834448814392, -0.5838286280632019, -0.04408721998333931], [-0.13597021996974945, 0.3608296513557434, -0.12820085883140564], [-1.090168833732605, -0.9208205342292786, -0.32474780082702637], [-0.4432124197483063, 0.01106911338865757, -0.7168467044830322], [-0.0457877479493618, -0.15565510094165802, 0.39757996797561646], [0.05593743547797203, -1.7840909957885742, 0.11090762168169022], [-0.409603476524353, -0.47772330045700073, 0.3564433455467224], [-0.12873153388500214, 0.7347899079322815, -0.8042570352554321], [1.1223065853118896, -0.1496618539094925, -0.7163674235343933], [0.8595285415649414, 0.10917109996080399, 0.2779023051261902], [0.3267980217933655, -0.6117883324623108, 1.2113629579544067], [-0.15587569773197174, 0.02386395074427128, 0.7751284837722778], [0.8775128722190857, 0.8948004841804504, -0.19820530712604523], [-0.7206076979637146, 0.19895556569099426, 0.014747333712875843], [0.28838419914245605, -0.4854535758495331, -0.22168050706386566], [-1.8624171018600464, -0.8194177746772766, -1.2867543697357178], [0.6367599368095398, -0.565326452255249, 0.5415925979614258], [1.0225956439971924, -0.5528993010520935, 0.06443338841199875], [-0.06404926627874374, -0.33331164717674255, 0.6016191244125366], [-0.22196435928344727, -0.6410664916038513, -0.5848848223686218], [1.1407866477966309, 0.3424668312072754, -0.2895272970199585], [0.06966249644756317, -0.5858294367790222, -0.660219669342041], [0.21123875677585602, 0.004675808362662792, 0.8983100056648254], [-0.07487772405147552, -0.08702464401721954, 0.07712383568286896], [-1.416366696357727, -0.07494816929101944, 0.150275319814682], [0.11998618394136429, 1.379379391670227, -0.20669715106487274], [-0.06403383612632751, 1.0099148750305176, 0.7749536037445068]], "hash": "1685011214733453833402564706263758271729757285319022585971663710696388818800577977079961810317900544750701141058984412201951412160291101294069727278298894", "id": "MD_1685011214733453833402564"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4975163075352974365844992 | 4975163075352974365844992433900353096926066640868457940549423929137696613070967227321570103786047757390577564053028327612322209392808857328177246852545920 | 2025-04-16T16:47:36 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,514.300781 | [
[
-0.7085626125335693,
0.0023834125604480505,
-0.057804569602012634
],
[
0.4815126061439514,
2.064821481704712,
0.2748740613460541
],
[
-0.04436027258634567,
0.37175941467285156,
0.051846809685230255
],
[
-1.1249043941497803,
0.20260344445705414,
0.1927494... | [] | null | null | null | null | null | null | 3.90278 | 1.491147 | null | CO_5787251601344523512777020 | 5787251601344523512777020352624018428815848848286859885648307680726719088175982976931188942902930941408839825245032861598371008449707927607198552800592383 | 3764651187843912388747618669734027343230551755100908868219500358791261709086996404269542651508715325091658357703700822623339246732942897359935802248309024 | [
[
11.722000122070312,
0,
0
],
[
0,
12.03600025177002,
0
],
[
0,
0,
12.347999572753906
]
] | [
[
1.3617199659347534,
1.8304599523544312,
1.036020040512085
],
[
3.7518301010131836,
4.276989936828613,
2.216020107269287
],
[
1.6990200281143188,
4.402919769287109,
4.719449996948242
],
[
4.8614301681518555,
1.6666200160980225,
4.731760025024414
],
[
... | [
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_95"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8282/MD_1313203592582104060268282.json | null | {"dipole": [[-0.7085626125335693, 0.0023834125604480505, -0.057804569602012634], [0.4815126061439514, 2.064821481704712, 0.2748740613460541], [-0.04436027258634567, 0.37175941467285156, 0.051846809685230255], [-1.1249043941497803, 0.20260344445705414, 0.19274942576885223], [0.6643761396408081, 0.021269192919135094, 0.024530895054340363], [3.2045750617980957, -0.15052729845046997, -0.806320071220398], [0.16117988526821136, 0.7217626571655273, 0.03741520643234253], [1.934098482131958, 0.2779892086982727, 1.0932331085205078], [-2.7023861408233643, 0.26216408610343933, 0.19679325819015503], [0.09219975769519806, 0.7365140914916992, -0.0799582228064537], [-0.8191884160041809, -0.6537065505981445, 0.1723029911518097], [-0.6034857630729675, -0.30894219875335693, -1.6362206935882568], [-0.5700099468231201, -0.2996291518211365, -0.251299113035202], [0.24033181369304657, 0.6433090567588806, -0.22896908223628998], [2.9463376998901367, 0.22179827094078064, -0.7315379977226257], [0.6713988780975342, -0.30231598019599915, 0.7157822847366333], [-0.7152212262153625, -0.94696044921875, -0.22087164223194122], [-0.026873169466853142, 0.5178654193878174, -0.031098006293177605], [0.46879953145980835, -0.7076416611671448, 0.1588093340396881], [-0.8554214239120483, -0.0032519311644136906, 0.19947749376296997], [-0.44892385601997375, 0.1843249499797821, -0.08869534730911255], [1.7488129138946533, 0.2688366174697876, -0.4656134247779846], [-0.43619948625564575, 0.9723747372627258, 0.23078222572803497], [2.0281870365142822, -0.03328755870461464, -1.4870227575302124], [0.06711247563362122, 1.3412715196609497, -0.3856428563594818], [-0.6941037774085999, 0.6869766712188721, 1.0463181734085083], [-1.0066182613372803, 1.7930142879486084, -0.8026711344718933], [0.88260418176651, -0.5514260530471802, 0.30662772059440613], [0.2734573781490326, -0.2797596752643585, 0.5182402729988098], [3.850996732711792, -0.17153474688529968, -0.27474603056907654], [0.942606508731842, 0.725154459476471, 1.0060828924179077], [0.7552517652511597, 0.43868163228034973, -0.6202806830406189], [1.5142543315887451, -2.051320791244507, -0.02550225891172886], [0.4413226544857025, -0.6107141375541687, -0.9179275631904602], [0.50980144739151, -0.8294306993484497, -0.8938594460487366], [0.2878185510635376, 0.35064807534217834, 0.22786453366279602], [-0.6325093507766724, 0.23250897228717804, 0.5547720789909363], [-3.8341622352600098, 0.6790257692337036, 0.2642240524291992], [-1.0444294214248657, -0.7451416850090027, 0.9116319417953491], [-1.280777096748352, -1.1368606090545654, 0.2659384608268738], [3.062037706375122, -0.7554060220718384, -0.8877072930335999], [-0.4865977168083191, 0.44758328795433044, 1.0231761932373047], [-2.1976513862609863, 0.8044735193252563, -0.18317875266075134], [0.5462144017219543, 0.29207679629325867, -0.7293576598167419], [0.7635003924369812, -0.48784419894218445, -0.5887019038200378], [0.11802340298891068, -0.7812795639038086, 0.17185766994953156], [-0.13406503200531006, 0.21600249409675598, -0.11259117722511292], [-1.451886534690857, -0.047883711755275726, 0.4198184609413147], [0.2829432189464569, -0.2396031618118286, -0.7599805593490601], [0.1731715053319931, -0.5834727883338928, 0.2288924604654312], [1.2518088817596436, 0.5912333726882935, 0.9073042273521423], [0.5375045537948608, 0.5810276865959167, 0.11983860284090042], [1.68039071559906, -1.0472416877746582, -0.43571406602859497], [-2.953145980834961, 0.7210725545883179, -0.20006781816482544], [-0.6643046736717224, -0.5225731134414673, 0.7992808818817139], [-1.8242871761322021, -1.272446632385254, 0.09142997115850449], [-0.22728604078292847, -0.625708281993866, 1.921804428100586], [0.47879698872566223, -0.14941605925559998, -1.0018525123596191], [-0.5060064792633057, -0.1706446260213852, 0.6665878295898438], [-0.4817100465297699, -1.1125456094741821, 0.917016327381134], [-0.15981411933898926, -0.22417499125003815, -0.9734011292457581], [-3.7811362743377686, -0.30748698115348816, -0.7279728651046753], [0.13521020114421844, 0.07238838076591492, 0.6197911500930786], [-0.781886875629425, 0.6672099828720093, 0.26889264583587646]], "hash": "13132035925821040602682821102135064926666864471163495307965732473429868713322045289914579373803991391818545857103783014746655193741669717419885334867123774", "id": "MD_1313203592582104060268282"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007695752958497854953293 | 10076957529584978549532935746719675362214156748795408764231049983339179484082943800939526239121834044740867208092687942356035350617499967770088170693746662 | 2025-04-16T16:32:07 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,489.541016 | [
[
-0.6423531174659729,
1.9474923610687256,
-0.7738732695579529
],
[
0.5542840957641602,
-1.0085490942001343,
2.2306571006774902
],
[
-0.8756488561630249,
0.9652260541915894,
-0.15888799726963043
],
[
0.03362385928630829,
2.7194738388061523,
-0.468784093856... | [] | null | null | null | null | null | null | 12.260653 | 2.048994 | null | CO_5903456649201733190634003 | 5903456649201733190634003762346399718955254544688704956377450759825395158641055155640270830263007231656527305197016550455051795027226794522322178089637117 | 9558703567500414691011856484341118321249960225305844985657929822490161318562268517576293986374068723980664787133641826456039038209654685943612036887649566 | [
[
12.036999702453613,
0,
0
],
[
0,
11.788999557495117,
0
],
[
0,
0,
11.928000450134277
]
] | [
[
11.999500274658203,
2.4539599418640137,
10.343299865722656
],
[
10.958999633789062,
3.4843900203704834,
3.139899969100952
],
[
7.900740146636963,
10.862799644470215,
8.261759757995605
],
[
2.4759600162506104,
8.650850296020508,
11.827400207519531
],
... | [
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_85"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6658/MD_4742009082450031362266658.json | null | {"dipole": [[-0.6423531174659729, 1.9474923610687256, -0.7738732695579529], [0.5542840957641602, -1.0085490942001343, 2.2306571006774902], [-0.8756488561630249, 0.9652260541915894, -0.15888799726963043], [0.03362385928630829, 2.7194738388061523, -0.4687840938568115], [-1.7603541612625122, 4.614339351654053, 8.635190963745117], [0.10749731212854385, -0.5151004791259766, -0.2963072955608368], [-0.07321678847074509, -0.2970050871372223, 0.13881179690361023], [1.57594633102417, -1.6938977241516113, 3.210585832595825], [-0.4530247747898102, -0.4266951382160187, 1.410758137702942], [0.5184208154678345, -1.0894951820373535, -0.15884892642498016], [1.6856167316436768, -0.3315478563308716, 1.394575595855713], [0.25270703434944153, -0.16072583198547363, -1.6460705995559692], [0.6343533992767334, -0.13103164732456207, -0.12171602249145508], [-1.222109079360962, 0.4572974443435669, -0.16155989468097687], [0.9075860381126404, -5.801427841186523, -10.763053894042969], [-0.3752802610397339, 0.10130969434976578, 0.23314917087554932], [-0.26520466804504395, 0.11841987073421478, -0.5774877667427063], [-0.23856084048748016, 0.8639215230941772, 0.06071711704134941], [-0.8901591300964355, -1.5915905237197876, 1.2934648990631104], [-3.5497806072235107, 1.7285943031311035, -2.930292844772339], [-0.9907370805740356, -1.4997203350067139, -1.3628286123275757], [0.91045743227005, 1.7755852937698364, -1.3750346899032593], [-0.06904594600200653, -0.723404049873352, -1.1228084564208984], [-1.4323707818984985, 1.0334281921386719, 1.777836561203003], [0.7020685076713562, -0.12188314646482468, -0.4301414489746094], [0.042964160442352295, 0.5588056445121765, -0.29543107748031616], [-0.6081903576850891, -0.3915409445762634, -0.4109203815460205], [0.1489100605249405, 0.17253439128398895, 0.2605370879173279], [-0.20053833723068237, -0.008010528981685638, 0.07896217703819275], [0.700439989566803, 0.8063735365867615, 1.4860564470291138], [0.1358720064163208, -0.7913233041763306, 0.01713331788778305], [-0.3433528244495392, 1.9427928924560547, -0.20617419481277466], [0.3425655663013458, -2.1410984992980957, 2.195424795150757], [0.8489803075790405, -0.27182164788246155, 0.94786137342453], [1.6308306455612183, -1.7540950775146484, -1.3148986101150513], [-0.15769706666469574, 1.1511873006820679, 0.45191508531570435], [-0.9289565682411194, -3.346188545227051, -0.22285139560699463], [-0.3277035653591156, 1.1854867935180664, 0.7947218418121338], [1.8448636531829834, 1.9881806373596191, 1.0657737255096436], [-1.8922404050827026, 2.4226233959198, 2.581437349319458], [1.5039626359939575, -1.1082693338394165, -0.2216373234987259], [2.3831124305725098, -1.2009977102279663, -1.0676541328430176], [1.1261236667633057, 1.1929938793182373, 0.2542332410812378], [0.413998007774353, -0.03033541701734066, 0.47879287600517273], [-0.1666301041841507, 2.591219902038574, 1.33198881149292], [-0.5773165225982666, -2.3879692554473877, -1.0606083869934082], [-0.3518960773944855, -0.4930558204650879, 0.10924360156059265], [0.010585745796561241, 0.15532651543617249, 0.3674934208393097], [-0.04265614226460457, 0.8099365830421448, 0.050304148346185684], [0.8404133915901184, -0.85406494140625, -1.385894536972046], [-0.053389471024274826, 0.11001133173704147, -1.635042667388916], [-0.4852566421031952, 1.0344823598861694, -0.22917476296424866], [-0.32622361183166504, 0.18173019587993622, -0.7131190896034241], [1.9269945621490479, 0.5572989583015442, 0.6648482084274292], [-0.1141873225569725, -0.08638186752796173, -0.12043767422437668], [-2.154186487197876, 0.4422873258590698, 0.178005188703537], [0.17886342108249664, -1.8863998651504517, -0.7806758880615234], [-1.3193126916885376, 1.5803239345550537, -2.2613182067871094], [1.0543862581253052, -0.2728382647037506, -0.56830894947052], [0.1698002815246582, -0.18108999729156494, 0.24892906844615936], [1.3080600500106812, 0.19952943921089172, -0.0272968877106905], [-0.22733283042907715, 0.9898166060447693, -0.7066121697425842], [-0.17218677699565887, -2.5619778633117676, 3.9325177669525146], [-1.2078142166137695, -1.2392696142196655, -2.307866334915161]], "hash": "4742009082450031362266658930618014354317335694220652998409219494898979951428866933634612247860982832455282573026013171749150919270856152812904756023697335", "id": "MD_4742009082450031362266658"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1006791816960737978682957 | 10067918169607379786829574520698267509373554281929285870828100846466613512630252297313853194674304571497704502069577383628791505355453530671426514064746270 | 2025-04-16T16:46:28 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.760742 | [
[
3.2466187477111816,
-0.6138822436332703,
0.44482603669166565
],
[
-0.1338835060596466,
1.33347487449646,
0.06797996908426285
],
[
-0.25462663173675537,
0.14956466853618622,
0.22180187702178955
],
[
1.2544217109680176,
-0.2708662450313568,
1.9558540582656... | [] | null | null | null | null | null | null | 5.570455 | 1.497882 | null | CO_3488599434776067849332129 | 3488599434776067849332129481898722104845179447785879628031636377934231224674339284327214901257687806512121855875250148702681577608753706813398057292831431 | 5003459896701854998323849090466596423708807363143607119876761329434859330387673913542210905782745020739530778624011576003550001337204055368912254123210131 | [
[
11.967000007629395,
0,
0
],
[
0,
12.222000122070312,
0
],
[
0,
0,
12.062000274658203
]
] | [
[
0.16340599954128265,
9.8743896484375,
3.6136701107025146
],
[
7.116869926452637,
8.101309776306152,
9.750450134277344
],
[
3.750540018081665,
4.788300037384033,
11.126799583435059
],
[
10.59939956665039,
7.47042989730835,
9.207679748535156
],
[
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.022_set.000_116"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5050/MD_2899892557891135451515050.json | null | {"dipole": [[3.2466187477111816, -0.6138822436332703, 0.44482603669166565], [-0.1338835060596466, 1.33347487449646, 0.06797996908426285], [-0.25462663173675537, 0.14956466853618622, 0.22180187702178955], [1.2544217109680176, -0.2708662450313568, 1.955854058265686], [-0.3983924388885498, -1.0627917051315308, 1.0674577951431274], [0.5334303975105286, -0.8475358486175537, -2.547306537628174], [0.3427753448486328, -0.24149446189403534, 0.12942162156105042], [0.46120551228523254, 1.2443255186080933, 1.691267490386963], [-0.5860392451286316, -0.6328734159469604, 0.7087657451629639], [-0.6230338215827942, -1.9128940105438232, 0.2666511535644531], [0.2941105365753174, -0.47941407561302185, -0.3284316956996918], [-0.08988113701343536, 0.10382577031850815, 0.029403649270534515], [-0.9821269512176514, -0.8523371815681458, -0.0024379200767725706], [1.830614686012268, -1.0049408674240112, -0.11738371104001999], [-1.1621710062026978, -1.7695437669754028, -1.1646742820739746], [0.20204345881938934, -0.20380620658397675, -0.5342701077461243], [0.5979213714599609, 0.7692750692367554, -0.08879304677248001], [1.820401668548584, 0.5466602444648743, -0.20247437059879303], [0.9102522730827332, 1.5272974967956543, 1.8932781219482422], [0.3777490556240082, 0.7443981170654297, 0.32797351479530334], [0.027782825753092766, 0.09578695893287659, 0.6132729053497314], [-0.7202271819114685, -0.8247039914131165, 0.3055637776851654], [-0.8464832901954651, 0.16858774423599243, 0.11222351342439651], [0.11956041306257248, -0.8966182470321655, -0.47122716903686523], [0.07575241476297379, 0.7500185370445251, -0.10697383433580399], [-2.6646533012390137, 1.5635783672332764, 2.2481751441955566], [-0.043887700885534286, 0.46300169825553894, -1.0732519626617432], [3.234127998352051, 2.889683961868286, -3.453089714050293], [-0.314395010471344, 0.47377461194992065, 0.29317981004714966], [-0.1355758160352707, -1.1746840476989746, -0.34646591544151306], [0.04061674326658249, -0.5704768896102905, -0.07630880177021027], [-0.11924827843904495, 0.26427701115608215, -0.35944175720214844], [0.836906909942627, 0.35547196865081787, 0.18527626991271973], [-0.4213256537914276, -0.6664633750915527, -0.24393495917320251], [-1.679136037826538, -2.5814549922943115, 4.64182710647583], [-2.76678204536438, 0.9927558898925781, 1.9140315055847168], [-0.0769212394952774, 0.06085595488548279, 0.22944113612174988], [-1.8113272190093994, -0.9316962957382202, -0.4706527888774872], [-1.4306867122650146, -0.31272634863853455, -0.016458660364151], [-0.08523207157850266, 0.1479150503873825, -0.4737052023410797], [0.873336911201477, 1.3036613464355469, -2.0576913356781006], [0.32561272382736206, -0.63382887840271, -0.5984324812889099], [0.05959611386060715, -0.19003331661224365, 0.86947101354599], [0.6355658769607544, -0.6272643208503723, 0.2602640390396118], [-0.9273896813392639, 0.33750563859939575, -1.4875009059906006], [2.3378968238830566, -1.701505184173584, -0.9661393165588379], [-1.052483081817627, 0.08758977055549622, -0.3343339264392853], [-0.1865391880273819, 1.1064521074295044, -0.9175274968147278], [0.7958361506462097, 1.1816949844360352, -0.5963827967643738], [-1.1601495742797852, 0.7865266799926758, 0.46142250299453735], [1.4284638166427612, 0.4763631820678711, -0.464728444814682], [0.8272699117660522, 1.3315892219543457, 0.19935408234596252], [0.6766809225082397, -0.47472384572029114, -0.363845556974411], [0.5898187756538391, -0.26339563727378845, 0.2898018956184387], [-0.5232313275337219, 0.49044564366340637, -0.17811471223831177], [0.4653439521789551, -0.47514551877975464, -0.47374427318573], [-0.003268386237323284, -0.8597028255462646, 0.38447144627571106], [-0.05085127800703049, 0.18629956245422363, 0.16789354383945465], [-0.6866444945335388, -0.04878513887524605, 1.0034990310668945], [-0.6176694631576538, 0.9894797801971436, -1.2443486452102661], [-0.5677242875099182, 0.06583361327648163, -0.1423342078924179], [-2.1853270530700684, -0.17584185302257538, -2.3312578201293945], [0.07331603765487671, 0.16785497963428497, 1.5431535243988037], [0.0133476248010993, 0.14549872279167175, -0.293483704328537]], "hash": "2899892557891135451515050119235795853237179701352595830696113064362167237769950401698539118416267564938883384444517145973139153248500243339655772476811708", "id": "MD_2899892557891135451515050"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007071774669184266226809 | 10070717746691842662268097390749068291658982106504789215921125369760436637366120118533109710435975771503787765305912223379341063094537449759051857321393992 | 2025-04-16T21:43:16 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,516.977539 | [
[
0.1480574905872345,
-0.21222245693206787,
-0.1644868403673172
],
[
0.8128660917282104,
0.40874627232551575,
0.3479185998439789
],
[
-0.623198390007019,
-1.2533464431762695,
-0.22775860130786896
],
[
-0.9026125073432922,
-0.37670260667800903,
-0.070956274... | [] | null | null | null | null | null | null | 5.892314 | 1.620615 | null | CO_2114318590445196505777421 | 2114318590445196505777421265944702752241929649530922508949066915584945012094980191196109589254977671293426583812688268690309985757766786984575748872511147 | 4471177974896852366213540927615195644398310219952720754617737855282849143088726161395632204012864619694336441264215734709162755669392190995286982668132017 | [
[
11.717000007629395,
0,
0
],
[
0,
11.850000381469727,
0
],
[
0,
0,
12.253000259399414
]
] | [
[
1.7408299446105957,
1.7775599956512451,
1.5171200037002563
],
[
4.106860160827637,
4.475419998168945,
1.574779987335205
],
[
1.9355599880218506,
4.980989933013916,
4.826200008392334
],
[
4.544909954071045,
2.2029600143432617,
4.946000099182129
],
[
... | [
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_134"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4523/MD_1238265810854906346014523.json | null | {"dipole": [[0.1480574905872345, -0.21222245693206787, -0.1644868403673172], [0.8128660917282104, 0.40874627232551575, 0.3479185998439789], [-0.623198390007019, -1.2533464431762695, -0.22775860130786896], [-0.9026125073432922, -0.37670260667800903, -0.0709562748670578], [-2.6266164779663086, -0.16223661601543427, 0.34701666235923767], [0.03821584954857826, -0.36625826358795166, -0.18854722380638123], [-0.7222105264663696, -0.07655716687440872, -1.6402188539505005], [-0.12749020755290985, -1.0025266408920288, -0.8456543684005737], [0.38658592104911804, -1.3396028280258179, -0.22092615067958832], [-0.37643933296203613, -0.3836836814880371, -1.1071442365646362], [0.7430559992790222, 0.48588913679122925, -1.4945164918899536], [-0.6189159750938416, -0.6641889810562134, 0.06056798994541168], [-2.407297134399414, -0.5922155380249023, 0.16501648724079132], [-0.1375720202922821, -0.006625732872635126, -0.6751105189323425], [-5.2096710205078125, -0.6976508498191833, -0.06553742289543152], [0.017212506383657455, -3.6252620220184326, -0.06449149549007416], [-2.509687662124634, -0.11103874444961548, 0.018369503319263458], [-1.5099631547927856, -0.0931001603603363, -1.3615565299987793], [-1.6340214014053345, 0.42498791217803955, -0.41912221908569336], [0.18809059262275696, -0.46246328949928284, 0.9721361398696899], [0.48250916600227356, -1.150693655014038, -0.14895223081111908], [-0.5799863934516907, -1.3914321660995483, 0.1974962055683136], [0.6059324145317078, -0.17678184807300568, -1.7449326515197754], [-0.14358891546726227, -0.6275306940078735, 0.010999179445207119], [-0.3360678553581238, -2.3946123123168945, 0.3500577509403229], [0.8678249716758728, 0.4961514472961426, 0.4844302833080292], [0.42314547300338745, 0.5102009773254395, 0.46455463767051697], [-1.0202219486236572, 0.9183260798454285, 0.1756613701581955], [-3.4168999195098877, -0.35033902525901794, -0.5698222517967224], [-1.4363549947738647, -0.294653058052063, 0.23460544645786285], [-1.25693678855896, -0.3078407645225525, 0.214982271194458], [1.0210487842559814, 0.17815585434436798, 0.6024017333984375], [-1.9055171012878418, 0.9615663290023804, -0.10511543601751328], [0.06065694987773895, 0.14155054092407227, 0.009675061330199242], [0.8542649745941162, -0.2962779998779297, -0.3929329514503479], [-0.05025375261902809, -0.4147354066371918, 0.2549217939376831], [4.446335792541504, -0.21529904007911682, -0.3306109607219696], [0.17480981349945068, 0.6431382894515991, 1.9846829175949097], [0.1916484832763672, 0.1147097647190094, 0.3286682367324829], [1.9367380142211914, 0.9362044930458069, 0.48893383145332336], [-0.8050118684768677, -0.5424225330352783, 0.1425599604845047], [-0.38221967220306396, 0.5293381810188293, -0.24823281168937683], [-1.3192886114120483, 0.5706804990768433, 1.2911673784255981], [0.2591579556465149, 1.2965034246444702, -0.5353489518165588], [1.5389965772628784, 0.3559095859527588, -6.376335659297183e-05], [1.2823007106781006, 0.7995488047599792, 0.22791801393032074], [4.803162097930908, 3.4123172760009766, 0.07131829112768173], [1.310982346534729, 0.7403255105018616, -0.16347022354602814], [1.0847572088241577, -0.04732372611761093, -0.7501322031021118], [0.471646249294281, 0.0653003603219986, 0.5369209051132202], [0.30616387724876404, -0.48860782384872437, 1.0096300840377808], [0.4462200999259949, -0.49518468976020813, 0.022061092779040337], [0.10678459703922272, 0.6542737483978271, 1.122334361076355], [1.083181619644165, 0.6756473183631897, 1.5012948513031006], [0.9187796115875244, 0.5636032819747925, 0.5701467394828796], [0.3057864308357239, 0.9029303193092346, -0.09223266690969467], [-0.020117338746786118, -0.08835133165121078, -0.4517458975315094], [0.32740479707717896, 2.221968412399292, 1.0879993438720703], [-1.4711096286773682, -0.37239396572113037, -0.5383211374282837], [-0.8830854892730713, 0.622792661190033, -0.06071917340159416], [3.2603538036346436, 0.9998737573623657, -0.11702427268028259], [1.0980384349822998, 0.5206442475318909, -0.1215226799249649], [1.7091511487960815, 0.16140717267990112, -0.4959045946598053], [0.7198836803436279, -0.23066754639148712, 0.11549138277769089]], "hash": "12382658108549063460145234959129190868183499706944890528500024481563761322576056758096396023635031747576196081668104473242919838588813627472072907434171935", "id": "MD_1238265810854906346014523"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1007257764326953791183428 | 10072577643269537911834286206676499248726379051205222537594821781675989908276452335021353042774560537404811722849293685229896558220474302076367288193509538 | 2025-04-16T16:07:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,506.981445 | [
[
0.26830488443374634,
-0.016771305352449417,
-0.1409848928451538
],
[
0.00223994511179626,
0.46655288338661194,
-0.12937842309474945
],
[
-1.3887808322906494,
0.32427987456321716,
-0.5926253795623779
],
[
0.6778404712677002,
-0.07165150344371796,
-0.79450... | [] | null | null | null | null | null | null | 4.14479 | 1.250093 | null | CO_2495269618289787451662338 | 2495269618289787451662338465441465174430299558708465108097560906828154104372931877527033795609239298709384697524242213203528525916652741939807185606919697 | 4286907920300921378274135269006671573160531430581589255094934212231516792929797803898374697752241481325014958794332398122687224545050005199050070847646799 | [
[
12.288000106811523,
0,
0
],
[
0,
11.843000411987305,
0
],
[
0,
0,
12.128000259399414
]
] | [
[
12.56470012664795,
11.406000137329102,
11.732099533081055
],
[
4.37746000289917,
4.473919868469238,
2.072770118713379
],
[
1.4866299629211426,
4.993269920349121,
5.048490047454834
],
[
4.366710186004639,
1.7469899654388428,
2.9297399520874023
],
[
... | [
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_68"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0900/MD_1007485626682659745650900.json | null | {"dipole": [[0.26830488443374634, -0.016771305352449417, -0.1409848928451538], [0.00223994511179626, 0.46655288338661194, -0.12937842309474945], [-1.3887808322906494, 0.32427987456321716, -0.5926253795623779], [0.6778404712677002, -0.07165150344371796, -0.7945022583007812], [-0.5989760160446167, -0.28658801317214966, -1.5235791206359863], [-0.37018176913261414, -0.13197061419487, 0.4707689881324768], [2.3046159744262695, 0.959358274936676, -2.414034366607666], [0.3328133523464203, -0.7922371029853821, -0.7849506139755249], [-0.8795568943023682, -0.4576681852340698, 0.3124219477176666], [-0.300426721572876, -0.22919945418834686, -0.20667092502117157], [-0.8311754465103149, 0.3222852051258087, 1.404629111289978], [-1.35017728805542, -0.07418712228536606, -0.08012277632951736], [-0.2887703776359558, -0.4474938213825226, -0.18343020975589752], [0.3376789093017578, -0.17526644468307495, 1.0657813549041748], [-0.2862347364425659, -0.10675785690546036, -0.288936972618103], [-0.48186177015304565, 0.016729654744267464, -0.3915887773036957], [1.0221595764160156, -1.9408676624298096, -0.6211548447608948], [0.6881336569786072, -1.2133406400680542, 0.08795744180679321], [0.9120911359786987, 0.08680866658687592, 0.13103832304477692], [0.04355962947010994, -0.16692939400672913, 0.7386620044708252], [-0.17295348644256592, 0.05554097145795822, 0.9744979739189148], [-1.244181513786316, 0.9512917399406433, -0.5740949511528015], [-0.08390229195356369, -0.5338037014007568, 0.5779546499252319], [0.09966932982206345, 0.8155857920646667, 0.008873390965163708], [0.08030635118484497, 0.21699750423431396, -1.317724347114563], [-0.12460079789161682, -0.15994317829608917, -0.0051658605225384235], [-1.0224032402038574, 0.47247517108917236, -0.3401399850845337], [0.04887101426720619, 2.0916659832000732, -0.11021804809570312], [-0.49410638213157654, -0.5035449266433716, 0.23431028425693512], [0.31797656416893005, 0.34960368275642395, -0.23254650831222534], [-0.8807694315910339, -0.42795035243034363, -0.20540645718574524], [0.8775838613510132, -0.30984774231910706, 0.34689992666244507], [-0.02496129833161831, -0.12878553569316864, -0.41106489300727844], [0.05317195504903793, -0.11380782723426819, -0.353895366191864], [-1.8130401372909546, 3.081805467605591, 0.30460527539253235], [-1.1469372510910034, 0.3134545087814331, 0.6263824105262756], [0.8412587642669678, 0.3915044367313385, -1.080405831336975], [-0.25933021306991577, -0.7729841470718384, 1.1895275115966797], [-0.20942355692386627, 1.6492557525634766, 0.6266117691993713], [-0.03446563705801964, 0.13282832503318787, 0.5764104723930359], [0.9223189949989319, -0.17729145288467407, 0.642659604549408], [0.8214345574378967, 0.31862911581993103, -1.2922673225402832], [0.6151014566421509, -0.6775957345962524, 0.3800260126590729], [0.5929951071739197, -0.17606502771377563, -0.40232571959495544], [-0.18836672604084015, 0.660393476486206, 0.08955717831850052], [-0.36152076721191406, 0.13559021055698395, 0.35639962553977966], [0.9756627082824707, -1.3849010467529297, 0.10034193098545074], [0.8469049334526062, -0.24328909814357758, 0.28292009234428406], [0.8286799192428589, -3.0343356132507324, 2.6991446018218994], [0.9262399077415466, 1.8592485189437866, 2.050647497177124], [0.23981398344039917, -2.7827651500701904, -0.3062708377838135], [0.5031253099441528, -0.2841300368309021, 0.265110045671463], [-0.4374459385871887, -0.7889918684959412, -0.6379086971282959], [-0.7695687413215637, 0.18660449981689453, -0.6921451091766357], [-0.059954527765512466, -1.0627870559692383, 0.901669442653656], [-0.6206673979759216, 0.5963262319564819, 0.6535733938217163], [-0.23400278389453888, 1.8587301969528198, -0.6254131197929382], [0.3753882646560669, -0.5589701533317566, 0.687975287437439], [-0.4079620838165283, 0.059360601007938385, 0.048411302268505096], [0.2707124948501587, 0.020765772089362144, 1.6888399124145508], [-0.3085884153842926, 1.0076313018798828, -1.889268159866333], [0.5137779116630554, -0.5006493330001831, -0.5288337469100952], [0.7200796008110046, 0.5081055164337158, -0.8686832189559937], [-0.3846529722213745, 0.8234785795211792, -0.4992789328098297]], "hash": "10074856266826597456509007833740546997491630410536473699924768972434891492533220879350594679854309877827887426161463341452398453825968083864726158831330454", "id": "MD_1007485626682659745650900"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008616341723513624789057 | 10086163417235136247890573243093356911476332539769229627722297741917446622877328471103603932373817012179782738664639868146908924917376837110876695393791308 | 2025-04-16T18:07:55 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.481445 | [
[
0.9117332100868225,
-0.251984566450119,
-0.8185117244720459
],
[
-0.13243289291858673,
0.21367718279361725,
0.3426370322704315
],
[
0.21924877166748047,
0.9700314402580261,
-0.6166446208953857
],
[
0.96739661693573,
-0.5680369138717651,
0.289910912513732... | [] | null | null | null | null | null | null | 6.028924 | 1.514146 | null | CO_2206543868308328013581235 | 2206543868308328013581235655005162317590005077040447848044356257503985629119905579349357670619864473902136594163050523737240448708324124518167047928605104 | 4966751486557613538254721985473642204280094816754159222147461526490996463111218993532000645682132240878483934214092031302243420340932152921952746006976738 | [
[
12.201000213623047,
0,
0
],
[
0,
11.868000030517578,
0
],
[
0,
0,
11.791000366210938
]
] | [
[
8.495949745178223,
3.874300003051758,
6.654059886932373
],
[
3.527669906616211,
11.17020034790039,
3.4508399963378906
],
[
1.7267299890518188,
7.177120208740234,
8.649069786071777
],
[
1.1408100128173828,
0.869608998298645,
6.179959774017334
],
[
... | [
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.027_set.000_55"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8158/MD_1117905664625814630378158.json | null | {"dipole": [[0.9117332100868225, -0.251984566450119, -0.8185117244720459], [-0.13243289291858673, 0.21367718279361725, 0.3426370322704315], [0.21924877166748047, 0.9700314402580261, -0.6166446208953857], [0.96739661693573, -0.5680369138717651, 0.2899109125137329], [-0.773056149482727, 0.961374044418335, -0.7368020415306091], [0.376094788312912, 1.2695757150650024, 1.6135776042938232], [2.9977571964263916, 1.8503941297531128, -2.294828414916992], [1.4478473663330078, -0.6636778116226196, -1.44794762134552], [0.11791181564331055, 1.4295827150344849, -0.8360589742660522], [0.3286404609680176, 0.27026715874671936, 1.2730282545089722], [-0.6012797355651855, -0.41248980164527893, -0.3198282718658447], [0.4601955711841583, 0.7098389267921448, -0.3736203610897064], [0.3826788663864136, -0.2239348590373993, -0.0055602677166461945], [-0.23225495219230652, 0.11643343418836594, -0.27745750546455383], [0.4784720242023468, -0.41157859563827515, 0.31318914890289307], [-0.1620432585477829, 0.12247861176729202, 1.7392756938934326], [0.6618091464042664, 0.4371795952320099, 0.9103926420211792], [0.14565247297286987, 0.1250574290752411, 0.06758555769920349], [-0.803024411201477, -0.154494509100914, -0.43906164169311523], [-0.5235393643379211, 0.7760494351387024, -0.27370163798332214], [-0.6832732558250427, 0.8100389242172241, -1.0351312160491943], [-2.187232732772827, 0.4634876251220703, 0.44076627492904663], [-2.900707244873047, -0.9003360271453857, 0.4751434624195099], [2.2584283351898193, -3.2146172523498535, 0.9834628701210022], [0.9478160738945007, -0.1198437437415123, -0.7184978723526001], [-0.403354674577713, -0.1318790763616562, 0.47388723492622375], [-1.1474000215530396, -0.4164060950279236, 0.7936136722564697], [0.09782327711582184, -0.011510314419865608, 0.20649763941764832], [-0.00685918889939785, 0.1005985215306282, 0.26910656690597534], [-1.275370478630066, 3.783832311630249, -1.3361215591430664], [-1.3267992734909058, -0.6815248727798462, -0.7822766304016113], [0.01650802418589592, 0.2227192372083664, 0.7453458309173584], [-0.4090707302093506, -1.1572638750076294, -1.4093620777130127], [-1.5916707515716553, 2.2479639053344727, -0.175130695104599], [0.8919228911399841, -0.927060604095459, -0.5650056004524231], [0.4084228277206421, -0.21451535820960999, 0.22898656129837036], [-0.5178890824317932, 0.11937426030635834, -2.375385046005249], [1.5517178773880005, 0.2396329790353775, -0.7519494295120239], [-0.6630098819732666, -0.07493069022893906, 1.8075400590896606], [0.7179281115531921, -0.043774060904979706, -0.4719388484954834], [1.7127758264541626, -0.6501919031143188, 0.004750370047986507], [0.4828321039676666, -0.011482547037303448, -0.6694216728210449], [0.34478700160980225, -0.25227099657058716, -2.3234875202178955], [0.4515330195426941, -0.3154856562614441, 1.0653303861618042], [-0.6341800689697266, -0.9285040497779846, 0.27591845393180847], [0.6252496242523193, -0.35026755928993225, 0.21770712733268738], [-0.46689125895500183, -0.3677063286304474, -2.168471574783325], [-1.6059552431106567, 0.4664634168148041, -1.013148307800293], [1.152930498123169, -2.436872959136963, 0.23019909858703613], [-0.3597615957260132, 0.712252676486969, 1.0895698070526123], [0.5485422611236572, 0.8957121968269348, -0.5497177839279175], [-0.4407045543193817, 0.1146974265575409, -0.02215416729450226], [0.6051225066184998, 0.21906621754169464, -0.2100735306739807], [0.08880693465471268, -0.7179533243179321, 2.150784969329834], [-0.6107650399208069, -1.0071063041687012, 0.9183867573738098], [-1.329938530921936, -0.5230497717857361, 0.8515504002571106], [0.6981357336044312, -0.5116186738014221, 0.4272037148475647], [0.4954109489917755, -1.8892779350280762, -0.5211687684059143], [-2.843780040740967, -0.8669440746307373, 5.244925498962402], [0.07650882750749588, 0.1551753282546997, -0.344238817691803], [0.7608742713928223, 0.2755332887172699, 0.22838081419467926], [-0.4583382308483124, 1.5310810804367065, -0.13400229811668396], [0.5122804641723633, 0.02542204037308693, 0.22021961212158203], [0.14900004863739014, -0.22655944526195526, 0.11870886385440826]], "hash": "11179056646258146303781580512363971645472519371452602140150175803382100334585830360171047443903467678514484808285566572156939512506512993527985744612642007", "id": "MD_1117905664625814630378158"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008884092240567494805896 | 10088840922405674948058962042430690826838684648494296174467179673250990238247167237715591577072873328553674037241537016815396554886102167786468312341369506 | 2025-04-17T18:48:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,490.399414 | [
[
0.6371795535087585,
-3.2547707557678223,
5.8479790687561035
],
[
0.003033901797607541,
-0.6371378898620605,
1.515539288520813
],
[
2.7727291584014893,
-0.2190050184726715,
-0.3987230658531189
],
[
-0.7313395142555237,
3.187027931213379,
-3.99841666221618... | [] | null | null | null | null | null | null | 6.722975 | 1.940051 | null | CO_2047624885678612027436488 | 2047624885678612027436488750150608394082310121161822878406277868978603029689044250403907636884514697920977935093316292656121884921481905352424717910100887 | 8828619340736436065925265876232531110694674023901753652588519540078918866580663740086463502982807930240150644691024691063189957693961007106707994425666146 | [
[
12.07800006866455,
0,
0
],
[
0,
11.949999809265137,
0
],
[
0,
0,
12.149999618530273
]
] | [
[
6.598780155181885,
3.834290027618408,
4.153600215911865
],
[
4.202509880065918,
11.895299911499023,
0.738152027130127
],
[
4.054689884185791,
9.279760360717773,
10.867300033569336
],
[
5.549789905548096,
7.526760101318359,
2.1732800006866455
],
[
... | [
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_6"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5670/MD_8983207177010687535935670.json | null | {"dipole": [[0.6371795535087585, -3.2547707557678223, 5.8479790687561035], [0.003033901797607541, -0.6371378898620605, 1.515539288520813], [2.7727291584014893, -0.2190050184726715, -0.3987230658531189], [-0.7313395142555237, 3.187027931213379, -3.9984166622161865], [0.3029119372367859, 0.7674809694290161, -0.29942142963409424], [0.15837687253952026, 0.5373908877372742, -0.8839442133903503], [0.1388837993144989, 1.9825365543365479, 1.9069157838821411], [0.9567424654960632, -0.7715798020362854, -0.501448929309845], [-0.17404156923294067, -2.4481966495513916, 0.08550666272640228], [0.4122702181339264, -1.1379286050796509, 0.04574301093816757], [1.0453709363937378, 2.0992543697357178, 1.078232765197754], [-0.596831738948822, -1.2800211906433105, -1.2258824110031128], [-0.03922680765390396, -0.3480270802974701, 0.0449397973716259], [0.4561615288257599, -0.7280752062797546, -0.8092969059944153], [0.627352774143219, -0.8434632420539856, 0.1537468284368515], [0.22846719622612, -0.3251180648803711, 0.18775326013565063], [-0.3243837356567383, -0.46539074182510376, -0.24204055964946747], [0.2122044563293457, 1.982140064239502, -1.0528539419174194], [-0.28054335713386536, 2.347464084625244, -0.7318012714385986], [0.7351226210594177, -3.0246427059173584, -0.6859976053237915], [-0.24052926898002625, 1.0763928890228271, -0.002138129435479641], [0.32782748341560364, 0.328321635723114, -0.3173600137233734], [-0.8292984962463379, -0.45455819368362427, 0.16145087778568268], [2.677344799041748, 2.152317762374878, -0.9470972418785095], [-0.044605553150177, 0.16461025178432465, 0.37744566798210144], [-0.7593207955360413, -0.003325464902445674, -3.11014986038208], [-0.8560868501663208, 0.7727398872375488, 1.7650299072265625], [-0.045419566333293915, -0.7724421620368958, 0.25444766879081726], [0.9670114517211914, -1.2441362142562866, 2.4584147930145264], [-0.15548282861709595, -1.1382993459701538, -0.6763847470283508], [2.496924877166748, -1.272580862045288, -0.5311621427536011], [1.3911380767822266, -0.9761388301849365, -0.903164803981781], [0.6661003232002258, 1.250213861465454, 0.5423361659049988], [-1.6403344869613647, 1.9918006658554077, 1.9420905113220215], [0.7012184858322144, 0.1729833036661148, -0.9122145175933838], [1.0030773878097534, 1.4290268421173096, 0.37308353185653687], [-2.2680728435516357, -1.2789690494537354, 1.0296295881271362], [-0.005582893267273903, 0.4567996561527252, 0.5979182720184326], [0.13176800310611725, -0.9444597959518433, -0.21113693714141846], [0.8368657827377319, 1.3929948806762695, -2.304924488067627], [-0.01568681374192238, 0.7873278260231018, 1.048691749572754], [1.5161131620407104, -0.5191170573234558, 0.5683732032775879], [-1.3134171962738037, -1.2193092107772827, -6.149497032165527], [-0.04396380856633186, 0.28886857628822327, -2.154755115509033], [-3.371952533721924, -1.1903127431869507, 4.143628120422363], [-0.06357875466346741, -1.919379472732544, 0.19322457909584045], [0.3283175230026245, -1.1910141706466675, -0.6009562611579895], [-1.0156418085098267, -0.7027406096458435, 0.3972765803337097], [0.17064154148101807, 0.3205728530883789, -0.5905613303184509], [-3.2821154594421387, -1.2936171293258667, 1.0177732706069946], [-0.21683089435100555, 0.5524241328239441, -1.11380136013031], [-3.1803646087646484, 0.45742857456207275, 0.7228790521621704], [0.9497793912887573, 1.2225013971328735, 0.4722982943058014], [0.7090994715690613, 2.0350265502929688, 0.2988084554672241], [-0.013466410338878632, 0.8460163474082947, -0.5523850321769714], [-0.12543024122714996, -0.33746448159217834, 1.072500228881836], [-0.4516404867172241, -0.03917538374662399, -0.34511762857437134], [0.31161409616470337, 0.07399686425924301, 0.8222948312759399], [0.11941797286272049, 0.39887475967407227, 0.1782844066619873], [-0.44273829460144043, 0.027104569599032402, -0.12837208807468414], [0.00746031291782856, 0.7637220025062561, 0.6506695747375488], [0.29448848962783813, -0.7856761813163757, -0.5970564484596252], [-0.4818098247051239, 1.285308837890625, -1.191596269607544], [-1.282631278038025, -0.3837217092514038, 2.2131876945495605]], "hash": "8983207177010687535935670080901056291975878814491389497236188349324338062581570788636937738545122852193615953190196179701365552686635744446859743223971553", "id": "MD_8983207177010687535935670"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008844510010961985959889 | 10088445100109619859598893200284262968669138711640225883744255277019204974610146589832859209322511394851812993392213489736705783959030385210114447727505971 | 2025-04-16T16:28:54 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,493.365234 | [
[
-1.009117841720581,
-1.2710130214691162,
2.7187225818634033
],
[
1.2150036096572876,
1.0305850505828857,
-2.5669236183166504
],
[
0.03500916808843613,
-2.0734450817108154,
-0.46951737999916077
],
[
0.048948660492897034,
-0.7442366480827332,
0.29456922411... | [] | null | null | null | null | null | null | 6.262286 | 1.627242 | null | CO_1124680763553848397508965 | 11246807635538483975089659025399176317624054560588273983691962014970744805881696668524203432080962175700544365933210381639847213908014831182291361918413994 | 10022549085901180617982328473466496556920302263408788204617693284352105869758011529544091253100647802416456287068697676114199672070073264580968705445004632 | [
[
11.751999855041504,
0,
0
],
[
0,
11.973999977111816,
0
],
[
0,
0,
11.821000099182129
]
] | [
[
2.9731099605560303,
1.7034499645233154,
7.236090183258057
],
[
3.9110798835754395,
2.5968899726867676,
5.370150089263916
],
[
6.551449775695801,
0.9212620258331299,
6.898910045623779
],
[
11.503499984741211,
12.053500175476074,
0.915103018283844
],
[... | [
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_29"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3878/MD_6362558512860196345593878.json | null | {"dipole": [[-1.009117841720581, -1.2710130214691162, 2.7187225818634033], [1.2150036096572876, 1.0305850505828857, -2.5669236183166504], [0.03500916808843613, -2.0734450817108154, -0.46951737999916077], [0.048948660492897034, -0.7442366480827332, 0.2945692241191864], [1.0162763595581055, 0.461452841758728, 0.024450162425637245], [-0.33568477630615234, -0.1933562159538269, -0.45397865772247314], [-1.0606135129928589, 0.2987554967403412, 0.6533589363098145], [-1.4646838903427124, 0.0618957094848156, 0.06613494455814362], [0.7708054184913635, 0.04985111951828003, -0.6556405425071716], [-0.5079131722450256, -0.5694597363471985, -0.21544764935970306], [0.28444063663482666, 1.0605610609054565, -0.16159486770629883], [-0.5840070843696594, -1.2953742742538452, 0.3868013918399811], [-0.5143101215362549, -0.01767684891819954, 0.40390744805336], [-1.4038413763046265, 1.4710417985916138, 0.2913286089897156], [-1.7060071229934692, 0.7136868238449097, 0.5322343111038208], [-0.5712471604347229, -0.2720417380332947, 0.9132034182548523], [-0.573776125907898, 0.49056801199913025, 0.8260974884033203], [-0.2298956960439682, -1.1606169939041138, -0.8945464491844177], [0.5111003518104553, 0.08639729022979736, -0.16569063067436218], [0.39025232195854187, 0.09015212953090668, 0.914918839931488], [1.3504271507263184, 0.1440841108560562, -1.534879207611084], [0.2406727373600006, -0.7129653692245483, -0.30229437351226807], [0.8496220707893372, -0.06521191447973251, -0.3398509919643402], [-1.0607019662857056, -1.9465488195419312, 0.9390568733215332], [0.4718221127986908, 0.5891215205192566, -0.4973331093788147], [1.724940299987793, -0.3207394480705261, -0.13339757919311523], [0.259612500667572, -0.08889538049697876, 0.3740106523036957], [-3.200535535812378, -0.9047743082046509, -1.000386357307434], [0.3210119903087616, 0.34867551922798157, -0.25980791449546814], [-1.1185672283172607, 0.23593831062316895, 0.11885387450456619], [0.2408023178577423, -0.17169004678726196, -0.057363368570804596], [0.18061485886573792, -0.12612855434417725, -0.6387278437614441], [-0.4042283296585083, 0.13751184940338135, 0.2522992789745331], [-4.704099178314209, 3.5151844024658203, -2.175122022628784], [-0.026596006006002426, 0.8324887752532959, 0.5565158128738403], [0.8970686793327332, 1.6971126794815063, 1.0670998096466064], [0.27628353238105774, 0.5493866205215454, 1.573033332824707], [-0.10337582975625992, 0.484512060880661, 0.20795442163944244], [-0.1926794946193695, 0.8028079271316528, -0.19255146384239197], [0.11229704320430756, 0.365551233291626, 0.5320867300033569], [-0.49606916308403015, -0.5097777843475342, 2.9476428031921387], [-2.1241512298583984, -0.09624924510717392, -1.2028391361236572], [2.278613328933716, -1.0790873765945435, 0.1305256485939026], [-1.0146534442901611, 0.29866552352905273, 1.5588804483413696], [0.15003004670143127, 0.31928369402885437, 1.1306400299072266], [-0.10942203551530838, -1.0631362199783325, -0.73032546043396], [0.6960161328315735, 0.19375628232955933, 0.2604517340660095], [-1.6570508480072021, 0.31460222601890564, -1.046207070350647], [-0.27366822957992554, -1.637264609336853, 0.5263438820838928], [0.7440052628517151, 0.583581268787384, -0.27815118432044983], [-0.5070677995681763, 0.3229619264602661, 0.08495078980922699], [-0.8526723980903625, -0.8978477120399475, -0.6337727904319763], [0.36982953548431396, 0.6709375977516174, -0.18459182977676392], [2.6743688583374023, -4.575314044952393, -1.4639948606491089], [0.4904991090297699, 0.7152310013771057, 0.26828280091285706], [1.0098557472229004, 0.152757465839386, -0.4410105347633362], [3.397329330444336, 2.8936007022857666, 1.928101658821106], [0.6012709736824036, 0.18035568296909332, -0.6627486348152161], [-1.0331592559814453, -0.08105659484863281, -1.4205756187438965], [0.3141815960407257, -0.24238663911819458, -0.7889769673347473], [1.8974915742874146, 0.6974754929542542, -1.0558183193206787], [3.3073313236236572, -3.0147268772125244, 0.10836685448884964], [1.2797187566757202, 1.3025399446487427, -0.5361109972000122], [-1.5672365427017212, 0.9677092432975769, 0.5688740611076355]], "hash": "6362558512860196345593878512967881101581909744406446554083819203329929105514462652241585814171799142883410705870513866207445370297317046156761773501887967", "id": "MD_6362558512860196345593878"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1008986852661978068093216 | 10089868526619780680932164542667263531319057831789206590970216270270432180657342504532002454834651587343153828668142466185103950643921419819168008814459428 | 2025-04-16T16:23:10 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,515.136719 | [
[
-1.4068001508712769,
-1.0150684118270874,
-5.165290832519531
],
[
1.6607331037521362,
0.9700191020965576,
2.14595365524292
],
[
0.2895319163799286,
-0.3836852014064789,
0.40629908442497253
],
[
0.256722092628479,
1.0814100503921509,
0.039225779473781586
... | [] | null | null | null | null | null | null | 6.5956 | 1.748966 | null | CO_4375260317304599365545132 | 4375260317304599365545132641833574581300342212177434491737461602926281277830681792588826257454371423905343856653288506537323302121373745836255057647635695 | 9953386167006293193793889684404598020824304858659723251669785633329237668200415285602276245669396783726797226955907375045757328352400361671002332043418976 | [
[
11.916999816894531,
0,
0
],
[
0,
11.805999755859375,
0
],
[
0,
0,
11.76200008392334
]
] | [
[
1.1926100254058838,
1.6701300144195557,
2.0624799728393555
],
[
3.956279993057251,
4.395500183105469,
1.3777400255203247
],
[
1.5927200317382812,
5.129749774932861,
4.424870014190674
],
[
4.341249942779541,
1.5131299495697021,
4.561530113220215
],
[
... | [
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_80"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7189/MD_8790103222711683112887189.json | null | {"dipole": [[-1.4068001508712769, -1.0150684118270874, -5.165290832519531], [1.6607331037521362, 0.9700191020965576, 2.14595365524292], [0.2895319163799286, -0.3836852014064789, 0.40629908442497253], [0.256722092628479, 1.0814100503921509, 0.039225779473781586], [-0.5466432571411133, 0.7418064475059509, -0.453952431678772], [0.10675323009490967, 1.377444863319397, -0.060153014957904816], [-0.538602888584137, -0.26723429560661316, -0.6061036586761475], [-0.18705958127975464, -0.2917580008506775, 1.3545455932617188], [0.412729412317276, -0.735628604888916, 1.0845658779144287], [0.03545962646603584, -0.550714373588562, -3.815572738647461], [-0.4051652252674103, 1.1710578203201294, 0.6673560738563538], [-0.16377927362918854, -0.6970908641815186, -0.10856791585683823], [-0.702117383480072, -0.10924617201089859, -0.46442607045173645], [1.1610583066940308, -0.06576521694660187, 0.372158944606781], [0.44574907422065735, 0.6392539143562317, -0.4413226544857025], [0.05108833312988281, 1.3705363273620605, 2.6124799251556396], [0.10589602589607239, -1.940757155418396, -0.2074000984430313], [-0.12732873857021332, 0.8841375708580017, -0.49807050824165344], [-0.9630529880523682, 0.534291684627533, 1.2795851230621338], [0.2147313356399536, 0.6379112601280212, 1.269657015800476], [-0.19071979820728302, 0.4393598735332489, -0.7462338805198669], [0.27141234278678894, 2.1503241062164307, 1.5964735746383667], [0.7236955761909485, 1.063323974609375, 1.6334326267242432], [0.9943021535873413, 1.2380900382995605, 0.25795209407806396], [-0.22533302009105682, 0.9049450159072876, -0.1948351114988327], [-0.31822749972343445, -0.14587514102458954, -0.1247689500451088], [0.25133252143859863, -0.6807849407196045, 0.251592218875885], [0.033410970121622086, -0.20183879137039185, -0.04388924688100815], [0.8439157605171204, -0.3299136757850647, 0.48026251792907715], [0.26409342885017395, 0.6422456502914429, -0.3104005455970764], [-0.22151802480220795, 0.41414403915405273, 2.162446975708008], [0.1381109207868576, -0.46308910846710205, -0.22798897325992584], [2.002148389816284, -0.6409313082695007, 1.1227591037750244], [-1.8247088193893433, 1.8125135898590088, -0.7157010436058044], [0.2042304426431656, 1.4641166925430298, 0.123448945581913], [-0.12264008074998856, 0.131586492061615, 6.593146800994873], [0.42825424671173096, -1.313823938369751, -0.31057947874069214], [0.13086554408073425, 1.272002935409546, 0.09107258915901184], [-0.008586970157921314, -1.1612634658813477, -1.764985203742981], [1.016096830368042, 1.4615050554275513, 1.227510929107666], [0.6911207437515259, -0.07680348306894302, 1.8138700723648071], [-0.4175368547439575, 0.6441801190376282, -0.21569497883319855], [0.10156577080488205, -1.5250457525253296, 4.083774566650391], [-0.3555285334587097, -1.642519474029541, 0.6499234437942505], [-0.2791086733341217, -0.002965510357171297, -2.845512866973877], [-0.8480603694915771, -2.53672194480896, -0.19305744767189026], [0.045622169971466064, -0.13815976679325104, -0.12796175479888916], [0.14165492355823517, -1.5334768295288086, -0.41385042667388916], [0.093497134745121, -0.7505579590797424, -2.718116283416748], [-0.4361259341239929, 2.1864583492279053, -1.4692821502685547], [0.4397856593132019, -0.0648571029305458, -1.628169059753418], [-0.6140051484107971, 0.5509226322174072, -0.42108190059661865], [-0.3668069541454315, -2.498791456222534, -0.7102199196815491], [-0.03317185863852501, 1.1773502826690674, -1.2046384811401367], [-0.19734039902687073, 1.1612917184829712, 0.1771988868713379], [-0.5574387907981873, -0.5751491189002991, 0.8615113496780396], [-1.2247413396835327, -0.11022267490625381, -1.1722389459609985], [0.14907410740852356, -0.7486826181411743, -1.3778547048568726], [1.2248735427856445, -0.5181122422218323, -0.12491601705551147], [-0.6404376029968262, -0.22675123810768127, -2.180706262588501], [0.1772318035364151, -1.542386770248413, 0.06867673993110657], [-0.23352764546871185, -0.9202811121940613, -1.8289793729782104], [-0.872121274471283, -1.1601346731185913, 0.1810828000307083], [-0.0795113667845726, -0.555793285369873, 0.28388577699661255]], "hash": "879010322271168311288718951462709136557189331126862317469037836313353799011987934272647803653475759517073095135817009242479398913743000111663069264887563", "id": "MD_8790103222711683112887189"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009081096401008881588247 | 10090810964010088815882472608291539644142833438882691563304918610901232545558142375021516037755317508068096002258169298764804858217850764365361346395661794 | 2025-04-16T16:54:17 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.400391 | [
[
-0.7304709553718567,
-3.0311408042907715,
-0.524214506149292
],
[
0.3017925024032593,
-0.7908990979194641,
2.2589752674102783
],
[
0.1612580418586731,
-0.9092197418212891,
0.04813619330525398
],
[
-0.3393933176994324,
-0.7263489961624146,
0.5827734470367... | [] | null | null | null | null | null | null | 3.560097 | 1.327486 | null | CO_7411230395730394551108879 | 7411230395730394551108879895116101461115599745832034543985318237013162784243326481213461071339390593357805598043999040534043124657674812772794637157197552 | 11304301791842541880932768426398658661375744031212032208837668591002465425499415537335072090882945943522392013425364029464613541891632738165256285151867297 | [
[
12.22700023651123,
0,
0
],
[
0,
11.984999656677246,
0
],
[
0,
0,
11.848999977111816
]
] | [
[
6.984250068664551,
5.782229900360107,
0.7546790242195129
],
[
4.107759952545166,
10.366800308227539,
1.1775699853897095
],
[
1.2957099676132202,
6.703680038452148,
4.922550201416016
],
[
2.2995200157165527,
0.7213540077209473,
3.27347993850708
],
[
... | [
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_27"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6726/MD_7539352839512227322606726.json | null | {"dipole": [[-0.7304709553718567, -3.0311408042907715, -0.524214506149292], [0.3017925024032593, -0.7908990979194641, 2.2589752674102783], [0.1612580418586731, -0.9092197418212891, 0.04813619330525398], [-0.3393933176994324, -0.7263489961624146, 0.5827734470367432], [1.2647837400436401, -2.519805431365967, 1.4332172870635986], [-1.0768808126449585, 1.2916074991226196, 0.23942524194717407], [0.2061304897069931, -0.2643587589263916, 0.014225399121642113], [-0.6357834339141846, -0.06781747192144394, 0.03971171751618385], [-0.04935489594936371, -0.10867693275213242, 0.7494451999664307], [-0.21373941004276276, 0.12269046902656555, 0.3177369236946106], [1.1979684829711914, -0.3685090243816376, 0.13135765492916107], [0.18435683846473694, 0.9525880813598633, -0.33947765827178955], [0.5625198483467102, -0.31382936239242554, 0.040045447647571564], [1.3490413427352905, -0.7193329334259033, 2.4038853645324707], [-0.169984370470047, -0.3117462694644928, 0.2030394971370697], [-0.24425376951694489, 0.8511528968811035, -0.08626308292150497], [0.3518693447113037, -0.20077744126319885, 0.3815573751926422], [-1.0264949798583984, 0.5304751396179199, 0.37147966027259827], [-0.09577873349189758, -0.658684253692627, 0.8923779726028442], [1.1619534492492676, -0.9136086106300354, 0.43306273221969604], [0.18101492524147034, 0.08916020393371582, 0.5135284662246704], [-1.256087303161621, 0.3193742036819458, -0.5779387354850769], [0.1798260360956192, -1.2562878131866455, -1.0394147634506226], [0.6427968740463257, -1.2732503414154053, -0.5907325744628906], [1.7820912599563599, 0.09010636806488037, -1.1493890285491943], [-0.28898531198501587, 0.00929813738912344, -1.0277161598205566], [-1.2059969902038574, 1.5032880306243896, -0.7074205279350281], [-0.48153162002563477, 1.5984255075454712, 0.6450928449630737], [0.32120534777641296, 1.009813666343689, 0.3194318115711212], [0.9559310078620911, 0.5455737113952637, 1.030694603919983], [0.24956515431404114, 0.24559640884399414, -0.054008591920137405], [0.22830572724342346, 1.054640293121338, 0.31933873891830444], [-0.37829360365867615, -0.5939659476280212, 0.13371022045612335], [1.6680129766464233, 1.1440329551696777, 0.06803087890148163], [-0.5554261803627014, -1.1872572898864746, 0.053516484797000885], [-0.4996466040611267, 1.4438538551330566, -1.9418580532073975], [-0.3836476802825928, -0.7036163210868835, -0.14577795565128326], [-0.34686291217803955, -0.9215630888938904, 1.1597145795822144], [-0.06725440174341202, 0.32227852940559387, -1.339398741722107], [0.08637415617704391, -0.0682494193315506, -0.1861375868320465], [-0.8958710432052612, -0.3167167007923126, -1.1914610862731934], [-0.504580020904541, -0.37861138582229614, -0.4162796139717102], [0.10522599518299103, 1.3441964387893677, -0.4014957547187805], [1.140788197517395, 1.2256474494934082, 0.6849120855331421], [-0.1386246234178543, 0.35889771580696106, -0.1693991869688034], [0.06904388964176178, 1.2583909034729004, 0.2465672492980957], [-1.4915401935577393, -0.3615855574607849, -0.2701535224914551], [-0.3767756223678589, 0.25312715768814087, 0.0511850081384182], [-1.5141457319259644, 3.1497504711151123, -0.6787681579589844], [-0.36752018332481384, 0.46926233172416687, -0.5851609706878662], [0.15653903782367706, 0.3209322988986969, 0.11468817293643951], [-0.7100924253463745, -0.18673871457576752, -0.7995025515556335], [-1.305539846420288, -1.5023084878921509, -0.21586108207702637], [-0.1784643828868866, -0.200095072388649, 0.5416882634162903], [-0.43484553694725037, 0.5382691621780396, -0.3317592144012451], [0.9410797953605652, -0.9521839022636414, -0.3744282126426697], [0.19511690735816956, 0.7210052013397217, -0.11438580602407455], [-0.39728736877441406, 0.465054452419281, 0.2627621293067932], [-0.027178103104233742, -1.491256833076477, -0.09701286256313324], [0.1037522405385971, -0.6987101435661316, -0.8699635863304138], [-0.014782300218939781, 1.1286952495574951, -2.3348731994628906], [2.05288028717041, 0.28857240080833435, 2.8472745418548584], [-0.059632111340761185, -0.5599379539489746, 0.4164734482765198], [0.6613684892654419, -0.08829116821289062, -1.389424204826355]], "hash": "7539352839512227322606726575742187156604914854542931727624504018600975268527940983053271999044735259023514618050448157924954099107508154011850141147321675", "id": "MD_7539352839512227322606726"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009069522477256415506422 | 10090695224772564155064224873915013503260558218391028311275648648439501112702647117656321384805360090958338022465922948626998696336174135554744843371479147 | 2025-04-16T17:24:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.166016 | [
[
-0.04957189783453941,
-0.24753347039222717,
0.49006718397140503
],
[
0.03374572843313217,
0.11502652615308762,
0.2592715919017792
],
[
1.8219845294952393,
3.2335972785949707,
3.5471551418304443
],
[
0.3224518299102783,
1.394566297531128,
0.02989267371594... | [] | null | null | null | null | null | null | 6.213337 | 1.634842 | null | CO_1183109832751958473345460 | 11831098327519584733454606360445005266915601949449834256126492788267566410001359249087170886108305651370724870635639668028078653753514732542294271012122750 | 4680377044088799137738927277918386100189139062541190034977931256809938324999269317473296227328768483435533312944745685138896367635834421045025173521302996 | [
[
12.217000007629395,
0,
0
],
[
0,
12.192000389099121,
0
],
[
0,
0,
12.390000343322754
]
] | [
[
7.354559898376465,
0.2248450070619583,
0.20986899733543396
],
[
1.6794099807739258,
1.3857699632644653,
4.922460079193115
],
[
4.467199802398682,
10.170900344848633,
8.048540115356445
],
[
9.00216007232666,
9.059490203857422,
11.86050033569336
],
[
... | [
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_185"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9748/MD_1025631031128510328919748.json | null | {"dipole": [[-0.04957189783453941, -0.24753347039222717, 0.49006718397140503], [0.03374572843313217, 0.11502652615308762, 0.2592715919017792], [1.8219845294952393, 3.2335972785949707, 3.5471551418304443], [0.3224518299102783, 1.394566297531128, 0.02989267371594906], [-0.49174097180366516, -1.3836638927459717, 1.1554758548736572], [-0.48463699221611023, 0.3779105246067047, 1.3386017084121704], [-1.4778577089309692, -1.0608237981796265, -2.8088648319244385], [-0.13744191825389862, -1.3520737886428833, -0.9293715357780457], [-2.5382156372070312, 1.7183747291564941, 1.1466302871704102], [1.7169291973114014, 1.0785937309265137, -0.2858300507068634], [0.13452011346817017, 0.08183769881725311, 0.17671243846416473], [0.5388291478157043, -0.17121541500091553, -0.346602201461792], [-0.4580919146537781, 0.2446666955947876, -0.28672531247138977], [0.02646385133266449, -0.9547272324562073, 0.401384174823761], [-0.6523675322532654, -0.18650217354297638, -2.218656301498413], [-0.16337870061397552, 0.4031921625137329, -0.051836010068655014], [1.6680550575256348, 0.23023149371147156, -0.013722491450607777], [-0.03606075048446655, 0.46629834175109863, -0.4458565413951874], [-0.7315359115600586, 0.7553319931030273, 0.7100353240966797], [1.5432300567626953, 1.1884821653366089, 0.31246668100357056], [-1.6914958953857422, -1.0434339046478271, -0.22240351140499115], [-0.09942558407783508, 1.0882898569107056, 0.9450737833976746], [-0.9859753847122192, -0.4995684325695038, -1.583756923675537], [-1.0543307065963745, 0.31012699007987976, -0.6370911002159119], [1.806427240371704, -1.646443486213684, -3.5101327896118164], [1.7338876724243164, -1.9171708822250366, -2.0316784381866455], [0.5425068736076355, 0.3454374670982361, 0.43371477723121643], [0.47840312123298645, -0.18963530659675598, -1.3805584907531738], [-0.5105969309806824, 0.1367996633052826, -1.7724989652633667], [3.122502565383911, 0.009420007467269897, -5.371726989746094], [0.46761783957481384, -0.31360310316085815, 0.17007847130298615], [0.44928792119026184, -1.2571161985397339, -0.0813368484377861], [0.22278094291687012, -0.7697821259498596, 1.0716532468795776], [0.011856899596750736, -0.9674254059791565, -0.24157777428627014], [-0.043257780373096466, -0.9061452150344849, -0.3181298077106476], [0.31707924604415894, 0.5211425423622131, 0.361540287733078], [0.5559141635894775, 0.7185554504394531, 0.11738577485084534], [0.3306896388530731, 1.0381698608398438, -1.405068278312683], [-1.9698506593704224, -1.1162028312683105, -0.1859838366508484], [0.6968013644218445, 0.09700874984264374, -0.05923976004123688], [0.13267046213150024, -1.572443962097168, -0.03841228038072586], [-0.39727914333343506, 0.14570030570030212, -0.1523347795009613], [0.07130748778581619, -0.44047316908836365, 1.1236743927001953], [-0.4461815357208252, -0.3603504002094269, 0.9049918055534363], [-3.761263132095337, -3.879528760910034, 2.385836124420166], [-0.1307678520679474, 0.2805798649787903, -0.07030784338712692], [0.16243921220302582, 0.988832414150238, 1.2573964595794678], [-0.9345553517341614, 0.8968506455421448, -0.03633071482181549], [-0.09898953139781952, -0.7487556338310242, 0.27539703249931335], [-0.9777041673660278, -0.45267921686172485, 1.0301299095153809], [-0.16107036173343658, 0.05730166286230087, 2.8163256645202637], [0.036102402955293655, 0.5166436433792114, -1.1090067625045776], [-0.5319941639900208, 0.7026028037071228, -1.4814974069595337], [-0.47095462679862976, -0.11978717893362045, 1.3034659624099731], [0.4147976040840149, 0.2122589647769928, -0.03208582475781441], [1.1724940538406372, 2.0282328128814697, 1.5912331342697144], [-0.6631126999855042, -0.05916982516646385, -0.42054659128189087], [-0.15597032010555267, 0.2345118671655655, 1.3179984092712402], [1.0475589036941528, 0.5340587496757507, -0.24604429304599762], [0.07737323641777039, 1.6943997144699097, -1.0227298736572266], [-0.1332196593284607, -0.48686152696609497, 0.6891148090362549], [-0.1724325716495514, 0.5397825241088867, -0.06758812814950943], [0.6945716738700867, -0.3442383110523224, 2.700665235519409], [0.25958937406539917, 0.0639592781662941, 0.8012632131576538]], "hash": "10256310311285103289197482747145824344167607770316449422019496573518159574712762011838264170989559370572805573881607649905457879335934278480388744379602319", "id": "MD_1025631031128510328919748"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009285298137147577430908 | 10092852981371475774309081361483507341902355403705000353039024991528542917753585651221636072143678820752138034014473546048077614783319685474144005934960792 | 2025-04-16T16:50:16 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.018555 | [
[
-0.2586318850517273,
0.5840944647789001,
1.3130279779434204
],
[
-0.5386713147163391,
1.4749256372451782,
0.47245973348617554
],
[
-1.4805018901824951,
0.8749474287033081,
-0.12240199744701385
],
[
0.08232826739549637,
0.41194987297058105,
-0.07790545374... | [] | null | null | null | null | null | null | 5.868422 | 1.687173 | null | CO_2540988775124441145877261 | 2540988775124441145877261301928869613187379114866311223950186601860961415958104982125740388117286773928183849288981530583601610019386347826177004359886561 | 12469071551977147438243710927556479980919868348632719445646919488113196244087554377014341481663776004526085774753228184854999397068786544776097827509594861 | [
[
11.767999649047852,
0,
0
],
[
0,
12.234999656677246,
0
],
[
0,
0,
11.836000442504883
]
] | [
[
8.333230018615723,
5.603169918060303,
7.740799903869629
],
[
0.5002139806747437,
3.1616299152374268,
7.0258002281188965
],
[
4.567800045013428,
9.31029987335205,
11.52970027923584
],
[
8.77966022491455,
4.039629936218262,
0.9904050230979919
],
[
... | [
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_143"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7896/MD_2403604102520907415787896.json | null | {"dipole": [[-0.2586318850517273, 0.5840944647789001, 1.3130279779434204], [-0.5386713147163391, 1.4749256372451782, 0.47245973348617554], [-1.4805018901824951, 0.8749474287033081, -0.12240199744701385], [0.08232826739549637, 0.41194987297058105, -0.07790545374155045], [-0.26350104808807373, -0.09667399525642395, 0.1866646558046341], [-1.2613153457641602, -1.454598069190979, 0.5212284326553345], [-0.39862024784088135, 0.7628977298736572, -0.7319745421409607], [-0.05118192359805107, 0.36617136001586914, -0.4030872583389282], [-1.6685004234313965, -1.2762956619262695, 1.2317615747451782], [-0.5417736172676086, 2.439986228942871, 0.7134960293769836], [0.35215577483177185, -0.6015821099281311, 1.184643030166626], [2.110548734664917, 0.3123273253440857, -0.20380671322345734], [0.01689780503511429, 1.20767343044281, 0.3308408260345459], [-0.030057739466428757, -1.1436282396316528, -0.5822216868400574], [0.6535363793373108, -1.4077011346817017, 0.3199079632759094], [5.065314292907715, 0.8077177405357361, 2.851062297821045], [0.017637766897678375, -1.0257575511932373, -1.5688737630844116], [-0.32468661665916443, -0.13026957213878632, 0.7252583503723145], [-0.02407941035926342, -0.43311724066734314, -0.3038046360015869], [-0.8559845089912415, 0.5174884796142578, 0.4447535276412964], [0.560749888420105, 0.6313065886497498, 0.2042720913887024], [-0.13334974646568298, 2.2122204303741455, 1.6071847677230835], [0.9868094325065613, 0.7288033366203308, -1.6643774509429932], [0.8832325339317322, 0.638231635093689, 0.7744260430335999], [1.3013293743133545, -3.0644829273223877, 0.2902909219264984], [0.17005173861980438, -0.35383883118629456, -0.6688210368156433], [0.30205628275871277, 0.4477889835834503, -1.3881504535675049], [0.09029251337051392, -1.5206634998321533, -0.16153880953788757], [0.2518863379955292, -0.189032644033432, -0.19887122511863708], [1.711549997329712, 0.8515437245368958, -0.026450995355844498], [0.2820700705051422, -0.8808985352516174, -1.6266999244689941], [-1.3658744096755981, -0.3573586642742157, 0.278644859790802], [-0.661253809928894, 0.1109251007437706, -1.0044467449188232], [1.1468837261199951, 0.8449909687042236, -0.7087035179138184], [0.4250732958316803, 0.22336973249912262, -0.04950761795043945], [-0.9211979508399963, -0.28600847721099854, 0.34087684750556946], [1.4437278509140015, -0.34618979692459106, -0.10013675689697266], [0.5570459365844727, 0.4872908890247345, 0.3120774030685425], [-2.8543272018432617, -2.061816453933716, -0.9521833658218384], [0.6002312302589417, 0.734694242477417, 0.3215431869029999], [0.4154948890209198, -0.8161154389381409, 1.183593988418579], [0.1312563568353653, -0.1815934181213379, -0.16209159791469574], [-1.6027913093566895, 0.03956824913620949, -0.17880479991436005], [-0.5187519192695618, 0.5691707730293274, -0.08223262429237366], [1.767396330833435, -0.07630159705877304, -1.7764173746109009], [-2.952897548675537, -2.9098753929138184, -4.110210418701172], [-0.9111542105674744, -0.29068633913993835, -0.8735837340354919], [1.0847721099853516, -2.502493381500244, -0.5611509680747986], [0.15433098375797272, 0.08469316363334656, -0.9179362654685974], [0.29313352704048157, 0.751438319683075, 2.0033352375030518], [-2.4382922649383545, -1.8150429725646973, 2.352492570877075], [-0.9154438376426697, 0.4218120872974396, 1.2592769861221313], [1.4223194122314453, -0.6728941798210144, 0.84149169921875], [-0.7233351469039917, -0.5820658802986145, 0.150258868932724], [-2.1760778427124023, 2.338125705718994, -1.003252625465393], [0.6038863062858582, 0.16294777393341064, 2.431011438369751], [0.025772737339138985, -0.05208232253789902, -0.16417676210403442], [0.39344459772109985, 0.7124022841453552, -0.49202120304107666], [0.536770761013031, -0.5204514265060425, -2.4132297039031982], [0.18718402087688446, 0.6522359251976013, 0.38837799429893494], [0.31489071249961853, -0.10574844479560852, 0.2832728326320648], [0.47034525871276855, 0.24442604184150696, 1.3402080535888672], [-1.3709132671356201, 3.7471303939819336, -0.7586230039596558], [0.43105006217956543, -0.23919950425624847, -0.6201655268669128]], "hash": "2403604102520907415787896657327027751576376862725737232745897310776092230234125892117781862489622740375755509022509496309080345310782065888384201845528127", "id": "MD_2403604102520907415787896"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009303572173055035951166 | 1009303572173055035951166028566059727097928255112345222744828695705770711308371895780268852520816526689141150140338863153214822987871936637494415357752503 | 2025-04-16T17:41:42 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.27832 | [
[
-0.5069850087165833,
-1.3673748970031738,
-0.9482038021087646
],
[
0.4447612464427948,
-0.03488112986087799,
-0.021979331970214844
],
[
-0.3810364603996277,
0.01882561668753624,
0.5919265747070312
],
[
0.6041963696479797,
1.0781370401382446,
-0.119677655... | [] | null | null | null | null | null | null | 7.768533 | 1.227803 | null | CO_2841503795868433369848376 | 2841503795868433369848376967890069027848858455456190758796869054554610005433815349699993546660064458068452857350290449095384875823749405452744767067670284 | 7668687552171107825732813364880578657876735408074239140362670265057374094007466725454542858975747217467124331602042070090266362384216597918431706881247829 | [
[
12.355999946594238,
0,
0
],
[
0,
11.968000411987305,
0
],
[
0,
0,
12.347000122070312
]
] | [
[
0.12564300000667572,
0.7727580070495605,
2.4934399127960205
],
[
3.9732398986816406,
7.340030193328857,
2.3247900009155273
],
[
1.8961800336837769,
5.9989800453186035,
3.354490041732788
],
[
2.0032999515533447,
11.249799728393555,
3.3789100646972656
],... | [
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_26"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3746/MD_1140058020463248539593746.json | null | {"dipole": [[-0.5069850087165833, -1.3673748970031738, -0.9482038021087646], [0.4447612464427948, -0.03488112986087799, -0.021979331970214844], [-0.3810364603996277, 0.01882561668753624, 0.5919265747070312], [0.6041963696479797, 1.0781370401382446, -0.11967765539884567], [0.056415658444166183, 0.2919122576713562, 0.592420220375061], [-0.8361572027206421, -0.06606809794902802, 0.09969144314527512], [0.7106899619102478, -1.3256397247314453, 0.7529223561286926], [1.0427525043487549, 0.324737012386322, 0.07341990619897842], [-0.23989832401275635, -1.2050390243530273, 1.3483662605285645], [-0.385024756193161, 0.13090720772743225, 0.1954994797706604], [0.6974014639854431, -0.747367262840271, -0.7961888909339905], [0.08037062734365463, -0.6141907572746277, 0.08558996766805649], [-0.5498170256614685, -0.21838435530662537, 0.2788999080657959], [-0.27402663230895996, 0.49130746722221375, -0.12079094350337982], [-3.6931772232055664, 3.1044301986694336, 0.07266348600387573], [0.06559912860393524, -0.9415328502655029, -0.6134456992149353], [-0.11495145410299301, 0.06478768587112427, 0.4535749852657318], [-0.13784198462963104, -0.4174407124519348, -0.9374170303344727], [0.1991879940032959, 0.3621501624584198, 0.39262956380844116], [-0.7782142758369446, -0.8763399720191956, 0.6187036037445068], [-0.07845361530780792, 0.8121328353881836, 0.4869021475315094], [0.4102688729763031, -0.39674949645996094, -0.4490678608417511], [-0.5139187574386597, 0.7351241707801819, 0.6145651340484619], [-0.380939781665802, 1.237085223197937, 0.5798943042755127], [0.8555495142936707, 0.25718384981155396, 0.32386231422424316], [0.7841391563415527, 1.386507511138916, 0.002918716287240386], [-0.10297936946153641, 0.3002755343914032, 0.16805192828178406], [-0.1708405464887619, -0.36064451932907104, -1.7821117639541626], [0.47532549500465393, -0.4492185115814209, -0.08055214583873749], [0.2881733477115631, -0.9132445454597473, 0.8528719544410706], [-1.446114420890808, -0.6528323888778687, -0.11467171460390091], [0.9664653539657593, 1.3360748291015625, 0.17961212992668152], [0.16754747927188873, 1.7570204734802246, 0.5981404185295105], [0.29437896609306335, -0.7860669493675232, 0.3335435688495636], [0.14478087425231934, -0.1758788824081421, -0.6650322675704956], [-0.46278107166290283, -0.28510552644729614, -0.7659064531326294], [7.3917436599731445, 0.009827784262597561, 2.3900065422058105], [0.04680127650499344, -0.9623963236808777, -0.5003860592842102], [-0.40821611881256104, 0.4802774488925934, 0.07232718914747238], [-0.6010858416557312, 0.40587639808654785, -0.5617891550064087], [-1.6818408966064453, 0.16486479341983795, 1.633415699005127], [-0.7837817668914795, -1.0389540195465088, 1.13010573387146], [0.5502608418464661, -0.18281880021095276, -0.1568635106086731], [-0.644996166229248, -1.2289553880691528, -0.3300046920776367], [0.004746770486235619, 0.6103870868682861, 0.6930572986602783], [-1.8813023567199707, -2.937851905822754, -1.9490057229995728], [0.07703744620084763, -0.29858219623565674, -1.81415855884552], [0.12160803377628326, 0.6194106340408325, -0.15959763526916504], [-0.18167054653167725, 0.3308197259902954, -0.1711711883544922], [-0.29140111804008484, -0.35314667224884033, 0.16956888139247894], [0.08113270252943039, 0.36574405431747437, 0.1677655130624771], [1.3872207403182983, 1.6328778266906738, 0.2733895182609558], [-0.526361882686615, -0.7941417694091797, 0.03316260129213333], [-0.33428454399108887, -0.021377693861722946, -1.0010548830032349], [-1.1798478364944458, 0.12692508101463318, 0.01605808176100254], [0.41320353746414185, -0.5203090310096741, -0.5041449666023254], [0.22216850519180298, 0.568827748298645, -0.5593003034591675], [0.3669128715991974, 0.15134181082248688, -0.8755825161933899], [0.1873907446861267, 0.5887312293052673, 0.5682986378669739], [0.31534528732299805, 0.1447443664073944, 0.1697257161140442], [-0.4475724995136261, 0.46307265758514404, -0.08111521601676941], [0.23819316923618317, -0.3242438733577728, 0.16680391132831573], [0.2823081612586975, -0.0951261892914772, -1.064545750617981], [0.04131248593330383, 0.24035854637622833, -0.036663930863142014]], "hash": "11400580204632485395937466277654602043673877574477789432494297699385613667995368623005495772947735177673236332769678051625047180428223851449534723217526588", "id": "MD_1140058020463248539593746"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009326538895507046528396 | 10093265388955070465283964950410058995982423377210628421528592528358321082818374824954091335365614432786702891653895661722795884062173823277766312597742677 | 2025-04-16T21:13:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.110352 | [
[
-0.8405013084411621,
-0.39311549067497253,
0.30905380845069885
],
[
-0.28098198771476746,
1.2556259632110596,
-0.7269686460494995
],
[
-0.22601591050624847,
0.2830111086368561,
-0.3869422972202301
],
[
0.7293114066123962,
0.4701930582523346,
-0.186961874... | [] | null | null | null | null | null | null | 4.998598 | 1.371885 | null | CO_1620283916586909065270459 | 1620283916586909065270459097121076390087215601830497183911800454044888237778633073333684233021922190208294523254151074070695875546287202985973465161477681 | 9467488973336331581434327012296289294096787555294693342643912767396181724443098166709888703903110055106428405380917452417235043661554133129432090589568793 | [
[
12.168000221252441,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.281999588012695
]
] | [
[
0.5246390104293823,
5.011469841003418,
0.6595100164413452
],
[
11.437999725341797,
6.041880130767822,
4.022510051727295
],
[
11.08489990234375,
11.286999702453613,
6.251890182495117
],
[
6.1016998291015625,
11.530500411987305,
10.924200057983398
],
[... | [
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_49"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9028/MD_9575402355962607460479028.json | null | {"dipole": [[-0.8405013084411621, -0.39311549067497253, 0.30905380845069885], [-0.28098198771476746, 1.2556259632110596, -0.7269686460494995], [-0.22601591050624847, 0.2830111086368561, -0.3869422972202301], [0.7293114066123962, 0.4701930582523346, -0.18696187436580658], [-0.11933878064155579, 0.4320106506347656, -0.014156494289636612], [-0.14847297966480255, -0.16487456858158112, -0.04242885857820511], [0.5462740659713745, 0.25486522912979126, 0.6925132870674133], [-0.8770593404769897, -0.44070199131965637, -0.16059625148773193], [0.08415786176919937, -0.7861055135726929, 0.1408599466085434], [0.9769729375839233, -0.6454785466194153, -1.009861946105957], [0.5262271761894226, -0.9703441262245178, 0.3906930088996887], [-1.210769534111023, -1.1770715713500977, -0.5266755819320679], [1.0570447444915771, -2.1363604068756104, -0.3443262577056885], [0.44797563552856445, 0.5786854028701782, -0.3412378430366516], [0.013424243777990341, -1.3993712663650513, -0.14148163795471191], [-0.05531265586614609, -0.1876421868801117, -0.0032493602484464645], [2.3329248428344727, 2.1560704708099365, 1.7893089056015015], [0.3324251174926758, 1.3125121593475342, 0.9697105884552002], [-0.2588730752468109, 0.0011595675023272634, -0.8413410782814026], [0.2996656596660614, -0.6386419534683228, -0.2542332410812378], [-1.0749180316925049, 2.157175064086914, -0.21150922775268555], [0.32840391993522644, -0.6432997584342957, -0.45601755380630493], [-0.38955196738243103, -0.6471734046936035, -1.0202897787094116], [1.2281239032745361, -0.1803150624036789, 4.143176555633545], [2.204416036605835, 0.322399377822876, -0.10836479812860489], [0.40912166237831116, -0.1385166347026825, -0.07760309427976608], [-0.9867518544197083, 0.9308406710624695, 0.7358810901641846], [-2.0414512157440186, 1.110324740409851, -0.15993033349514008], [1.1355904340744019, -0.22198905050754547, 0.5335733294487], [-1.132194995880127, 0.0328381285071373, -0.1017138659954071], [0.3651167154312134, -0.1328139305114746, 1.0685648918151855], [0.6181728839874268, -0.6096100807189941, 0.8556734323501587], [0.20239466428756714, 0.9175012707710266, 0.4522189795970917], [1.2950595617294312, 0.5230436325073242, 0.12217779457569122], [0.16547979414463043, 0.4190466105937958, 1.0736171007156372], [1.1250144243240356, 0.15272454917430878, -0.5766028165817261], [-0.1815635859966278, -0.2700856328010559, -0.5534613132476807], [-0.12915010750293732, -0.32235410809516907, -0.18887683749198914], [0.34049221873283386, 0.03522668406367302, -1.024043083190918], [-0.36702394485473633, 1.025763750076294, 0.2935248613357544], [-0.7911531329154968, -0.3420652151107788, 1.5372029542922974], [0.45782142877578735, 0.0006206643301993608, 0.5980719923973083], [-2.0212135314941406, -0.7034368515014648, -3.7040958404541016], [-0.7670043110847473, -0.8506309390068054, 0.2826588451862335], [0.10031776130199432, 0.9749093651771545, 0.3004519045352936], [0.052552834153175354, 0.007623320911079645, 0.4572886824607849], [-0.9076662659645081, 1.3015685081481934, -0.5099541544914246], [0.4951528310775757, 0.625981867313385, -0.3842261731624603], [-0.8404941558837891, -0.8901904821395874, -0.33005663752555847], [-0.19363337755203247, -0.23763009905815125, -0.29277923703193665], [0.16406157612800598, -0.1813882440328598, 0.13748562335968018], [0.3578929305076599, -0.6402823328971863, 0.252418577671051], [0.06508490443229675, 0.6800603866577148, -0.2068822681903839], [2.9940907955169678, 1.2795671224594116, 2.6830027103424072], [0.03866373375058174, -0.7494451999664307, 0.06730376929044724], [-1.2519348859786987, -0.23964892327785492, -0.13299699127674103], [-1.266609787940979, 2.2019081115722656, -4.305030345916748], [0.5244525671005249, -0.10314083099365234, -0.061230823397636414], [-2.152805805206299, -0.7961225509643555, -2.0267224311828613], [-0.4686087369918823, -1.1377239227294922, -0.3379596769809723], [0.12244261801242828, -0.2568552494049072, 0.35752835869789124], [0.22226260602474213, 0.2972133457660675, 0.5512043833732605], [-1.3585755825042725, -1.7737160921096802, 1.1376750469207764], [-0.01945965178310871, -0.7329258918762207, -0.18260489404201508]], "hash": "9575402355962607460479028062562602351289615723714164203554976495174653049624929595756503027707208005608738264844505582061344333855107759306235154307307042", "id": "MD_9575402355962607460479028"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009494979998102303745877 | 10094949799981023037458776246734179530288242598178727455477246572932344061845259818788227074148432970348407761802693816875220817328407032808623525893902027 | 2025-04-16T15:40:54 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.383789 | [
[
0.3393629789352417,
0.4867185652256012,
-0.6293531060218811
],
[
-1.1979875564575195,
-0.23705416917800903,
-1.302788257598877
],
[
0.14075607061386108,
0.9674392938613892,
0.19844494760036469
],
[
-0.09268415719270706,
0.31651461124420166,
0.02511093579... | [] | null | null | null | null | null | null | 4.294409 | 1.232056 | null | CO_4832842609984804122080329 | 4832842609984804122080329725567499979738724286536739231985660418114256781509217547118829235055989480626499460923343130685392343735365821651315188445552331 | 9761660140250670955728738216107550889889523619652314252571869999233374070496518409732978533581108551360522578498046905830200689504290552881616531144839984 | [
[
12.170000076293945,
0,
0
],
[
0,
11.946999549865723,
0
],
[
0,
0,
12.020999908447266
]
] | [
[
6.823709964752197,
6.851089954376221,
1.6802200078964233
],
[
12.26039981842041,
0.4920549988746643,
1.8297899961471558
],
[
3.3610999584198,
10.244000434875488,
11.817999839782715
],
[
10.381799697875977,
8.86184024810791,
11.850099563598633
],
[
... | [
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_52"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3366/MD_7965016019372103286203366.json | null | {"dipole": [[0.3393629789352417, 0.4867185652256012, -0.6293531060218811], [-1.1979875564575195, -0.23705416917800903, -1.302788257598877], [0.14075607061386108, 0.9674392938613892, 0.19844494760036469], [-0.09268415719270706, 0.31651461124420166, 0.025110935792326927], [-0.968280017375946, -0.9058052897453308, -1.6088014841079712], [1.105879783630371, 0.06117991358041763, -0.7183672785758972], [-1.0613852739334106, 0.23031120002269745, 0.807955265045166], [0.5050263404846191, -0.05583921819925308, -0.19299009442329407], [0.05952412262558937, -0.594031810760498, 2.1508867740631104], [-0.09476212412118912, 0.24816082417964935, -0.7226841449737549], [-0.4723784923553467, 0.04127906262874603, -0.14924122393131256], [0.45071282982826233, -1.3184082508087158, 3.7874021530151367], [0.6025498509407043, 1.586503267288208, -0.07958798110485077], [-0.5145399570465088, -0.5131083726882935, 0.28643786907196045], [0.5167043209075928, 1.6620819568634033, 1.1037431955337524], [-0.08153996616601944, -0.14732009172439575, 0.1859293282032013], [-0.43686643242836, 1.0096181631088257, -0.02003403566777706], [-0.5962100028991699, -0.4086357057094574, 0.4951980710029602], [0.5498314499855042, -0.3355700969696045, -0.4959174692630768], [-0.6372808218002319, -0.02771083638072014, 0.2089674323797226], [1.4743744134902954, -2.826181173324585, 0.8917649984359741], [-0.3637087643146515, 0.07958952337503433, 1.7764769792556763], [-1.0050206184387207, -0.6439183950424194, 0.5087776184082031], [0.3492303788661957, 0.19895042479038239, 0.1893164962530136], [0.307451993227005, -0.5991482734680176, 0.5047677159309387], [0.6436185836791992, 2.322470188140869, -0.08955100923776627], [0.10518229007720947, 0.09582964330911636, -0.6844420433044434], [0.23124295473098755, 0.6336237192153931, -0.3711073696613312], [-1.4401658773422241, 1.237614393234253, -3.851776361465454], [-0.27850496768951416, 1.1989490985870361, 0.13537578284740448], [-0.42619121074676514, 0.6946555376052856, -0.5224990844726562], [-0.6336601972579956, 0.2741053104400635, -0.3620833158493042], [-0.18594424426555634, 0.35754019021987915, -0.8089554309844971], [-0.14920316636562347, -0.23769231140613556, -0.15519846975803375], [0.2042756825685501, -0.5181214809417725, 0.19977112114429474], [0.6024506092071533, 0.013726605102419853, 0.650745153427124], [-0.470927894115448, 0.6208293437957764, 1.0473188161849976], [0.21425208449363708, 0.7910507917404175, 0.09212057292461395], [2.1806416511535645, 0.603100061416626, -2.4812066555023193], [-1.074533462524414, -0.0830913707613945, -0.13273319602012634], [0.10782281309366226, 0.6196116805076599, 1.339745283126831], [-0.24051590263843536, -0.166116401553154, -0.3797324001789093], [0.08909746259450912, -0.04518302530050278, 0.34458285570144653], [-0.2324267029762268, 0.17332527041435242, -0.3886381685733795], [0.1229013055562973, -1.715349555015564, -0.899388313293457], [0.6169500946998596, -0.20306675136089325, 0.387766569852829], [-1.0397664308547974, -0.8315204977989197, -0.9709298014640808], [0.1118275597691536, -0.6464828252792358, 0.04398540407419205], [1.2276806831359863, -0.2989714741706848, 0.1555388867855072], [-0.4738013446331024, -0.32123157382011414, -0.703578770160675], [0.7936121225357056, -0.4817589223384857, -0.2758454382419586], [-2.004366159439087, 2.800658941268921, 0.06570196896791458], [0.10875149071216583, -0.03279030695557594, 1.0250921249389648], [0.19118620455265045, 0.23331166803836823, 0.010330692864954472], [0.5028517246246338, 0.3694803714752197, 0.5052757859230042], [-0.5316383242607117, -0.3378846049308777, 0.2535807192325592], [1.5732934474945068, -3.957185983657837, 0.33618202805519104], [0.21896439790725708, -0.05477992445230484, -0.27848389744758606], [-0.11376257240772247, -0.599316418170929, 0.3511165380477905], [-0.4249781668186188, -0.15789401531219482, 0.471604585647583], [-0.11886158585548401, 0.18656079471111298, -0.04519845172762871], [0.66607666015625, -0.7106786370277405, -0.4028574228286743], [0.2432464063167572, 0.25490790605545044, -0.16958533227443695], [0.20461712777614594, -0.3576928973197937, -0.6432133913040161]], "hash": "7965016019372103286203366178319154611161203295596917170777758646883174377281952215525594314322869821365733461096332297526083483051296020156343470501026117", "id": "MD_7965016019372103286203366"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1009865781513235324461026 | 10098657815132353244610260138696363532744881921718645353691257846469491925976345882537347596950130060288352410882672428122051046060850527246307987859233391 | 2025-04-16T17:17:21 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.286133 | [
[
0.2547891139984131,
-0.2621327042579651,
0.07573544234037399
],
[
-1.1135715246200562,
-0.6435527801513672,
2.049262285232544
],
[
1.4564003944396973,
1.4679970741271973,
-1.7226190567016602
],
[
0.4972158670425415,
-0.1897551268339157,
-0.70078450441360... | [] | null | null | null | null | null | null | 4.188073 | 1.340507 | null | CO_5732675833309938403308091 | 5732675833309938403308091136620943827109493918599080645388550475533576141069175019886179679948012475395543621736462664545488492813428935551720949962428565 | 4723071649796538599950129102299505008180324099201963569185121092899616822794614498267484828009122647815243179078716156980800362993367705915808882293844793 | [
[
11.779000282287598,
0,
0
],
[
0,
11.784000396728516,
0
],
[
0,
0,
12.164999961853027
]
] | [
[
8.900440216064453,
0.9682639837265015,
3.2082300186157227
],
[
2.465100049972534,
1.7723400592803955,
0.9569219946861267
],
[
1.2035800218582153,
6.167870044708252,
6.83588981628418
],
[
11.504500389099121,
1.629699945449829,
6.642879962921143
],
[
... | [
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_164"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/5159/MD_1290870345975245899135159.json | null | {"dipole": [[0.2547891139984131, -0.2621327042579651, 0.07573544234037399], [-1.1135715246200562, -0.6435527801513672, 2.049262285232544], [1.4564003944396973, 1.4679970741271973, -1.7226190567016602], [0.4972158670425415, -0.1897551268339157, -0.7007845044136047], [1.988029956817627, -2.5746004581451416, -0.9582445025444031], [0.0934801697731018, -0.5756391286849976, 0.3789307177066803], [0.886171817779541, 0.9928417801856995, -0.7158712148666382], [-0.31840386986732483, -1.1558681726455688, -0.4307137727737427], [-0.01528469379991293, -0.2665046155452728, 0.4706692397594452], [0.9486887454986572, -0.4565775394439697, 0.7006703615188599], [-1.1417348384857178, 1.0818636417388916, -1.0733106136322021], [-0.3270643651485443, -0.4931761622428894, -0.8891744017601013], [0.5681150555610657, 0.5235830545425415, -0.7144427299499512], [0.011662524193525314, -0.2897118926048279, -0.42165783047676086], [0.5808919072151184, -0.023143013939261436, 1.6536369323730469], [0.22667668759822845, -0.028428686782717705, 0.17956840991973877], [0.3994584083557129, 0.4423079192638397, -0.5147004127502441], [0.05578470975160599, 0.6140910387039185, 0.05838615447282791], [0.5091524720191956, 0.3522421717643738, -0.46940526366233826], [0.5378917455673218, -0.54535311460495, -0.3111909031867981], [-0.5606778860092163, -0.5752596259117126, 0.5647248029708862], [-0.053347304463386536, 0.44583752751350403, -0.05528591573238373], [0.6293834447860718, -1.709370732307434, 1.5765577554702759], [0.9506741166114807, 1.6633437871932983, 3.1294593811035156], [-0.051880232989788055, -0.20259419083595276, -1.2217003107070923], [-0.8859640955924988, -0.9166224598884583, 0.5693682432174683], [-0.6652189493179321, -2.819844961166382, -0.0473000705242157], [-0.28265678882598877, -0.2677922248840332, -0.47076383233070374], [-0.4314053952693939, 0.22072920203208923, -0.4298221170902252], [-1.0031529664993286, 0.5528098344802856, 0.6087436676025391], [-0.14426562190055847, 0.4657280743122101, 0.6109614968299866], [-1.131188154220581, -1.8109740018844604, -3.6028802394866943], [1.1820343732833862, 0.007816153578460217, 0.4006647765636444], [0.574485719203949, 0.07726936042308807, 1.0931615829467773], [0.7658653259277344, 0.42137449979782104, -0.1899767518043518], [-0.624652087688446, -0.7543010115623474, 0.9299818873405457], [-0.41767826676368713, 0.9144452214241028, -0.0037841496523469687], [-0.04681413248181343, -0.29610008001327515, -0.13420695066452026], [-0.38106268644332886, 0.9896376729011536, 0.4217601716518402], [0.22779357433319092, -0.7691933512687683, -0.12043509632349014], [0.5079780220985413, 0.5141933560371399, 1.424192190170288], [-0.3908488154411316, -0.2656834125518799, 0.6153590679168701], [-1.3081731796264648, 2.4319329261779785, 0.8925641179084778], [-0.6136647462844849, 0.3980422616004944, -1.335822343826294], [1.0178102254867554, 0.2089962363243103, -0.39605066180229187], [-0.2552092373371124, -0.09025754779577255, -0.17435267567634583], [0.9348531365394592, 1.0596662759780884, 0.44184818863868713], [-0.9613010287284851, -0.33039602637290955, 0.009011202491819859], [-2.451322555541992, -1.2073416709899902, -2.0433194637298584], [-0.4173820912837982, 0.23113034665584564, -0.3266961872577667], [0.10583226382732391, 1.4271371364593506, -1.3986945152282715], [0.38975146412849426, -0.12827593088150024, 0.39749613404273987], [-0.2591332495212555, 0.2796928286552429, -0.8791912794113159], [-0.05558570846915245, 0.584819495677948, 0.24035751819610596], [-2.263760805130005, -1.391873836517334, 1.3885505199432373], [0.27355098724365234, 0.8189781308174133, -0.706312894821167], [-0.20881111919879913, -0.20566974580287933, -0.5938549041748047], [0.4228585362434387, -0.01732717826962471, -0.31060469150543213], [0.24063006043434143, 2.0927982330322266, -0.495758056640625], [-0.33015793561935425, 0.1883811354637146, -0.04100446775555611], [0.025553680956363678, -0.5764063596725464, 0.16983987390995026], [0.09014596045017242, 0.5772044062614441, 0.10058052837848663], [1.0686378479003906, -0.9773616790771484, -0.25435563921928406], [0.6883347034454346, 0.7707771062850952, 3.002577066421509]], "hash": "12908703459752458991351597698344572499426108865461500965659007381005548644376805725141578495603167032054592491432083589375767370845483935140191898210927449", "id": "MD_1290870345975245899135159"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4979881120768815372074756 | 4979881120768815372074756249925131267042731388952457694824445462309426116424037499776894674021117865659930829048187118639594256878262158394840206845644092 | 2025-04-16T16:56:02 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.332031 | [
[
0.7657387852668762,
0.5690550804138184,
-0.5569863319396973
],
[
0.10854785889387131,
0.07666001468896866,
-0.18843820691108704
],
[
0.23041146993637085,
-0.01032092235982418,
0.21732763946056366
],
[
-0.4814015328884125,
1.1743708848953247,
1.0471414327... | [] | null | null | null | null | null | null | 6.04046 | 1.714578 | null | CO_2676648600943964834892517 | 2676648600943964834892517173286400005673148303473032273824177184390934311346589976362642138056499658475344765172687717437576868244211273304255263891342529 | 8083842934199436834074881949204951020670499410696749300107518247168402155125554158302141621010053812824587634821405930838105143780917230627531686382728723 | [
[
12.03600025177002,
0,
0
],
[
0,
12.220000267028809,
0
],
[
0,
0,
12.109000205993652
]
] | [
[
10.306099891662598,
1.440459966659546,
5.263130187988281
],
[
8.711339950561523,
9.531519889831543,
2.3892500400543213
],
[
9.334219932556152,
2.426769971847534,
10.462599754333496
],
[
10.633600234985352,
10.597800254821777,
10.29259967803955
],
[
... | [
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_32"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3592/MD_1281499064467035104273592.json | null | {"dipole": [[0.7657387852668762, 0.5690550804138184, -0.5569863319396973], [0.10854785889387131, 0.07666001468896866, -0.18843820691108704], [0.23041146993637085, -0.01032092235982418, 0.21732763946056366], [-0.4814015328884125, 1.1743708848953247, 1.047141432762146], [-4.037194728851318, -0.5048088431358337, -0.7429038286209106], [-0.9797306656837463, -2.3434653282165527, 0.2848360538482666], [-0.05100194364786148, 0.6709309220314026, -0.10597624629735947], [-0.7641133666038513, -0.753355860710144, 0.5562160015106201], [0.12889814376831055, 0.30713215470314026, 0.20738980174064636], [-0.6422857642173767, 1.6809080839157104, 0.8910065293312073], [4.735484600067139, -2.238211154937744, 0.655189573764801], [-0.5120465159416199, -0.48029235005378723, 0.9140086770057678], [-1.1284823417663574, -0.47717154026031494, -0.1046968623995781], [0.4787851870059967, -0.1813923567533493, 0.38483139872550964], [1.86210036277771, 0.10210827738046646, -0.08979577571153641], [0.384231299161911, 0.906104564666748, 0.34881487488746643], [-0.3686031103134155, -0.25733092427253723, -0.6741998195648193], [-1.0950523614883423, 1.5005950927734375, -0.6803159713745117], [0.8829548954963684, -0.36308860778808594, -0.08412289619445801], [-0.5398972034454346, -1.9860358238220215, 0.7644249796867371], [0.43667924404144287, -0.5214783549308777, -0.12440180033445358], [-0.7621089220046997, 0.5033242702484131, -0.5535744428634644], [-0.19754299521446228, 0.5140452980995178, -0.2643094062805176], [-0.6642784476280212, -0.1999233216047287, -0.7213255763053894], [-0.30409669876098633, -0.6054691076278687, 0.45123836398124695], [1.166682243347168, -1.1773133277893066, 0.25433558225631714], [3.9628710746765137, 1.2876547574996948, 1.1927255392074585], [1.2903050184249878, -0.2258564978837967, 1.0879993438720703], [-1.3789469003677368, -0.5470371842384338, 5.63603401184082], [-0.09560801088809967, -1.0522358417510986, 0.5390986204147339], [-0.7798001766204834, 0.738395631313324, 1.71189546585083], [0.10649818181991577, 0.4649012088775635, 0.08523207157850266], [-0.4501837193965912, 0.6653891801834106, -0.3195917308330536], [-1.6944886445999146, -1.1729521751403809, -1.7865042686462402], [1.0063837766647339, 0.7800140976905823, -0.384590744972229], [-2.0658819675445557, -2.2815968990325928, 0.32435494661331177], [0.2671607434749603, 0.9058598279953003, -1.3310915231704712], [-3.814058780670166, 4.679781436920166, -0.19938339293003082], [-0.2509293854236603, -0.21585850417613983, -0.2720144987106323], [0.5678358674049377, -0.5467023849487305, -0.5154115557670593], [1.5120559930801392, 1.3050400018692017, 2.4943623542785645], [0.05799894407391548, -0.04622071981430054, -0.04041774198412895], [0.11587242037057877, 0.023622266948223114, -0.7733544111251831], [1.689372181892395, -0.033364176750183105, -1.306858777999878], [-1.8059958219528198, 0.08031560480594635, 0.02809804305434227], [-0.626098096370697, -0.29428794980049133, -0.35242265462875366], [0.19636337459087372, -0.3501822054386139, -0.007966306060552597], [2.965914011001587, 2.1822943687438965, -1.0504838228225708], [0.7024438977241516, -1.5161147117614746, 0.9055795669555664], [0.04624848812818527, 0.4082099497318268, -5.103604316711426], [0.8222660422325134, -0.12047778069972992, 0.16895130276679993], [-0.3578255772590637, 0.33404338359832764, -0.35837578773498535], [0.8900747895240784, 0.6920000910758972, 0.039061740040779114], [0.6941505670547485, 0.8629336953163147, 1.2543492317199707], [-0.5764644742012024, 0.20844703912734985, 1.2376519441604614], [0.15467242896556854, -0.031291354447603226, 0.16016121208667755], [0.6376084089279175, 1.8222148418426514, 0.530714750289917], [-0.9346587061882019, 0.0652083158493042, -0.32364222407341003], [0.6572942733764648, -0.23687367141246796, 0.24884627759456635], [-0.13630446791648865, -1.174621343612671, -0.7339558601379395], [-1.1857383251190186, -1.5898842811584473, -2.7974655628204346], [-1.2389143705368042, -0.0364515595138073, -0.1590520441532135], [-0.4386121928691864, -1.9117170572280884, -2.441206455230713], [0.8340370655059814, -0.027633702382445335, 0.5259947180747986]], "hash": "12814990644670351042735923015312039132283170466061682011789389367828294124213735677223903869877712056799075535640376986718682240973903789294838623774659855", "id": "MD_1281499064467035104273592"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4977815225665748456359018 | 4977815225665748456359018148947365146079673862909250873054654109862269715579179975218511836249516171497861516220474615671511722816859152321739287517538282 | 2025-04-16T20:26:29 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.55957 | [
[
-0.18900282680988312,
-1.2246981859207153,
-0.4659893214702606
],
[
-1.3913072347640991,
0.2488154172897339,
0.7191673517227173
],
[
0.7084001302719116,
-2.2204556465148926,
1.074497938156128
],
[
-0.9881119728088379,
1.283583164215088,
-0.61208915710449... | [] | null | null | null | null | null | null | 9.056759 | 1.42864 | null | CO_1218916824473917482712355 | 12189168244739174827123550709206808276817201390793936184770526659423436967602287253303302231507585081240823345591105892388077114353094010805249262687502754 | 1888155120621002034746757330458381716713719436597677479376312566422574779078659333599562732197872016356242485851662969234473738713185452785891240329174126 | [
[
11.930000305175781,
0,
0
],
[
0,
12.192999839782715,
0
],
[
0,
0,
12.338000297546387
]
] | [
[
11.635199546813965,
1.6372699737548828,
4.389939785003662
],
[
4.521749973297119,
4.951099872589111,
1.6169099807739258
],
[
0.1285640001296997,
3.8668200969696045,
5.187650203704834
],
[
3.776360034942627,
4.026199817657471,
4.876820087432861
],
[
... | [
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.015_set.000_7"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8255/MD_1210975085820107217178255.json | null | {"dipole": [[-0.18900282680988312, -1.2246981859207153, -0.4659893214702606], [-1.3913072347640991, 0.2488154172897339, 0.7191673517227173], [0.7084001302719116, -2.2204556465148926, 1.074497938156128], [-0.9881119728088379, 1.283583164215088, -0.6120891571044922], [1.3523576259613037, -0.7059981822967529, -0.9996973872184753], [0.014078332111239433, -0.2742554545402527, 0.5356255769729614], [-0.3863704800605774, 0.4157026410102844, -0.00873249489814043], [-0.6858993768692017, 0.020716920495033264, -0.13167236745357513], [0.33773908019065857, -0.38160672783851624, -0.43508052825927734], [0.0011168872006237507, -0.05533425509929657, -0.2047107219696045], [-2.2880616188049316, 0.06384049355983734, -1.638320803642273], [-0.22367054224014282, -0.29839658737182617, -0.08346880972385406], [-0.17781904339790344, -0.0887894481420517, -1.2466390132904053], [0.4747907221317291, -0.32475706934928894, 0.1484786421060562], [0.06922386586666107, -2.3399696350097656, 0.9039855003356934], [0.3185807764530182, 0.1679079532623291, -0.7884555459022522], [-0.5071861147880554, 0.44272956252098083, 0.12494070082902908], [0.7377986311912537, -0.34564727544784546, 0.45832329988479614], [-0.41703036427497864, 0.06566032022237778, -0.262879878282547], [0.5635426044464111, -0.5856155157089233, 0.6964840888977051], [0.7603579759597778, -1.1329375505447388, 0.13160191476345062], [-0.14592142403125763, -0.6945593357086182, 0.35188785195350647], [0.1490057110786438, -0.4709906280040741, 0.5411889553070068], [0.5242767333984375, 2.354470729827881, -0.6905705332756042], [0.47724610567092896, 0.15833058953285217, 0.08848091214895248], [0.5854448080062866, 0.1658438742160797, -0.15682032704353333], [0.6809839010238647, -0.8938280940055847, -0.8968187570571899], [1.2143803834915161, 0.4795878827571869, -0.7944456934928894], [1.9151818752288818, -1.4495539665222168, -1.6038752794265747], [0.8717063069343567, 0.28848138451576233, 0.5913326144218445], [0.5045568943023682, 0.5577493906021118, 1.0997231006622314], [-0.2694505751132965, 0.01922362484037876, -0.16363322734832764], [-1.1511389017105103, -0.398943692445755, -1.7181638479232788], [-0.19939111173152924, 0.04570752754807472, 0.22566469013690948], [0.07391921430826187, -0.6801380515098572, -1.1703470945358276], [-0.20631663501262665, -0.48667433857917786, 0.3139810562133789], [-0.5460097789764404, 0.7534813284873962, 0.9919876456260681], [-0.42193344235420227, -0.14040639996528625, -0.528882622718811], [-0.48878058791160583, 3.141474723815918, -1.3115073442459106], [0.5116428732872009, 0.047943875193595886, 0.9886621832847595], [0.31192418932914734, -0.07731667160987854, 0.5416969656944275], [-2.6111161708831787, -1.5167992115020752, 8.538516998291016], [0.2131238877773285, 0.45033180713653564, 0.4872410297393799], [1.7558181285858154, 0.07032738626003265, 0.0856352150440216], [-0.15926697850227356, -0.3248295783996582, 0.08491839468479156], [1.3825284242630005, 1.8628969192504883, -8.38931941986084], [-0.17656280100345612, -0.04453253373503685, -0.38515743613243103], [-0.3415808379650116, 0.5187375545501709, -0.9021872282028198], [0.07972373813390732, 0.02266376093029976, 2.3325819969177246], [0.09432092308998108, 0.16058647632598877, 0.20198380947113037], [0.5935772061347961, 1.2227447032928467, -0.8937838673591614], [-0.16310769319534302, -0.8910975456237793, 0.2048644721508026], [-0.061433423310518265, 0.5278531312942505, -0.4787656366825104], [0.2904328405857086, -0.2610991299152374, -0.25881239771842957], [-0.9849145412445068, -0.025770680978894234, -0.06654220819473267], [0.22848261892795563, 0.039166130125522614, -0.5322615504264832], [-0.35492536425590515, -0.47854864597320557, 0.19446590542793274], [-0.550713300704956, 1.0197354555130005, 1.75250244140625], [-0.5918540358543396, -0.18439026176929474, 1.313063383102417], [-1.6714664697647095, 1.1026314496994019, 1.6582129001617432], [0.6623671054840088, 0.7101026773452759, 1.0604510307312012], [-0.8744578957557678, 0.987989604473114, -0.6734500527381897], [0.8610902428627014, 0.2345915585756302, 0.057054322212934494], [-0.09532776474952698, -0.6537050604820251, -0.005922278854995966]], "hash": "121097508582010721717825590755937451360659715301757536273345501909318721962097694525900662393874973457613227061371968727214362315677169913991182489041340", "id": "MD_1210975085820107217178255"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4989571665542254381195402 | 4989571665542254381195402147978154807747958523427022081685469704069587287253788661866332222827687659679226251787327536021195996357321301017089138663659463 | 2025-04-16T18:04:10 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,524.03125 | [
[
0.00343293696641922,
0.30585482716560364,
0.4244798719882965
],
[
-0.7775828242301941,
-1.7914624214172363,
-1.3341952562332153
],
[
0.6920139789581299,
-0.16671958565711975,
0.4921934902667999
],
[
0.7457278966903687,
0.14715039730072021,
-1.20620167255... | [] | null | null | null | null | null | null | 2.51324 | 1.0982 | null | CO_5553004984396414734837138 | 5553004984396414734837138688000099515132680052261370267899424081787933522873592507915438833135290844721791114823385034261203466178864807471401573042501514 | 6906961651180467148996438321409106009908939811400044154800348559334954291949334544271886722326899216732053887024235436873674833697352740299776467393294529 | [
[
11.934000015258789,
0,
0
],
[
0,
12.098999977111816,
0
],
[
0,
0,
12.416999816894531
]
] | [
[
1.2456400394439697,
1.5106699466705322,
1.3469300270080566
],
[
4.473959922790527,
4.918069839477539,
2.0500800609588623
],
[
1.5115300416946411,
4.901390075683594,
4.5929999351501465
],
[
4.3265700340271,
1.544659972190857,
5.003170013427734
],
[
... | [
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_102"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1250/MD_4446880646574116183661250.json | null | {"dipole": [[0.00343293696641922, 0.30585482716560364, 0.4244798719882965], [-0.7775828242301941, -1.7914624214172363, -1.3341952562332153], [0.6920139789581299, -0.16671958565711975, 0.4921934902667999], [0.7457278966903687, 0.14715039730072021, -1.2062016725540161], [0.5409544706344604, 0.5106468200683594, 0.020970946177840233], [0.29555293917655945, 0.3250460624694824, -0.2271338254213333], [-0.8607991933822632, -1.563143253326416, 0.6073850393295288], [-0.2206556797027588, -0.718562126159668, 0.1879044473171234], [-0.19849635660648346, 1.521374225616455, -0.40684056282043457], [0.20697689056396484, 0.08276895433664322, 0.28884080052375793], [0.1887781023979187, 0.1894255131483078, 0.5199573040008545], [0.8973720669746399, -0.12783010303974152, -0.22363044321537018], [1.0268837213516235, -0.3964502215385437, 0.05174396559596062], [-0.3214053809642792, -0.06890761852264404, -0.3972143530845642], [-1.5547897815704346, 0.025543909519910812, 1.1673563718795776], [-0.6376881003379822, -1.4089891910552979, 0.10396255552768707], [-0.16167868673801422, 0.18268819153308868, -0.7497717142105103], [0.3053750693798065, -0.2650478184223175, 0.12967821955680847], [-0.1120193675160408, 0.412436842918396, -1.2117639780044556], [0.5505143404006958, 0.5669894218444824, -0.8526703715324402], [-0.26065534353256226, 0.08048221468925476, -0.09548665583133698], [-0.4875536561012268, -0.3215704560279846, 0.54840087890625], [-0.039114706218242645, -0.3677978515625, -0.34468361735343933], [-0.41841310262680054, 0.27312418818473816, -0.18456818163394928], [0.09913711249828339, -0.8690945506095886, 0.5300231575965881], [0.6225957274436951, 0.4531816244125366, -1.1179711818695068], [0.696813702583313, -0.525477945804596, -0.6270257234573364], [0.15914717316627502, -0.15013442933559418, 0.5082911252975464], [-0.27815529704093933, 0.23265501856803894, 0.12053794413805008], [-0.21724998950958252, -0.0856521874666214, -0.2144274264574051], [1.9174084663391113, 0.48118454217910767, -0.12350191175937653], [-1.7996020317077637, -0.23694053292274475, -0.020081859081983566], [-0.3502202332019806, -0.2506059408187866, 1.0949794054031372], [-0.06659363210201263, -1.703139305114746, 1.202029824256897], [-0.5324394702911377, -0.9935323596000671, 1.4365530014038086], [-0.9099026322364807, 0.01612081751227379, -0.355750173330307], [0.16342085599899292, 0.030950939282774925, 1.0444731712341309], [1.1440138816833496, -1.0378026962280273, -0.48361626267433167], [0.6829657554626465, 0.38003063201904297, 0.3213832676410675], [0.6061375737190247, 0.06571688503026962, -0.5237075090408325], [-1.0609220266342163, 2.08323073387146, -0.9224793910980225], [-0.25886431336402893, -0.5218403339385986, 0.5119745135307312], [-0.24986854195594788, 0.9487334489822388, -0.6128959655761719], [-1.1074820756912231, -0.37170952558517456, -0.25677040219306946], [-0.19263270497322083, 0.4375019967556, 0.1877085268497467], [0.3653717637062073, -0.1299564093351364, -1.2922873497009277], [1.687767744064331, 0.5936347842216492, -0.06591279804706573], [0.47900885343551636, 2.414360523223877, 0.062009867280721664], [0.15747441351413727, -0.08156053721904755, 1.1872608661651611], [-0.3624473810195923, -0.8840851187705994, -0.30221620202064514], [0.8507682681083679, 0.11982369422912598, 0.08975309878587723], [-0.006436499767005444, 0.5565944910049438, 0.0727401077747345], [-0.26536664366722107, 0.2527163028717041, -0.027482520788908005], [0.4121144115924835, -0.0740642249584198, 0.22742024064064026], [-0.13043463230133057, 0.2297244668006897, -0.0035465797409415245], [0.36598676443099976, -0.6326327919960022, -0.2280784547328949], [-0.4713371992111206, 0.04454847425222397, 0.9319857954978943], [-0.9866109490394592, 1.3261960744857788, -0.29458311200141907], [-1.262527346611023, -0.3430761694908142, 1.42584228515625], [1.9084563255310059, -0.1405380368232727, -0.37762975692749023], [0.5807973146438599, -0.21566566824913025, -0.5677556395530701], [0.09998145699501038, -0.41780582070350647, 0.45488882064819336], [-1.1530065536499023, 0.7844589948654175, 0.21373991668224335], [-0.7392178773880005, 0.7862829566001892, -0.5152593851089478]], "hash": "4446880646574116183661250817426316518244033188268667307624357008797002332552504000874567149117931176913165768862031382489773532437465267968508614016148788", "id": "MD_4446880646574116183661250"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4995234050786225656981036 | 499523405078622565698103655921528421135864839312301381470794280061071196481368817900992102738017863928575770867792647755875525601478321563377696684219019 | 2025-04-16T16:03:20 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.354492 | [
[
0.8195766806602478,
0.4318414628505707,
0.11697284877300262
],
[
-0.6058861017227173,
1.1844459772109985,
-0.4816061854362488
],
[
0.0215278472751379,
0.9008708596229553,
0.17652732133865356
],
[
-0.3363640606403351,
0.6995123028755188,
-0.02773911692202... | [] | null | null | null | null | null | null | 3.916548 | 1.393677 | null | CO_3003967505436840648689624 | 3003967505436840648689624851313129221430043130875548869843962439352119904564379575556096111939714230492689946408328912450274894005839374473248269869930940 | 3603023322690102165750575156691331577390536711778521928847059579792283961035165088249445564611572774222197183407844445355659518159966809218421105398349893 | [
[
11.770999908447266,
0,
0
],
[
0,
11.72700023651123,
0
],
[
0,
0,
12.029999732971191
]
] | [
[
10.891400337219238,
2.889820098876953,
11.312700271606445
],
[
0.9814720153808594,
5.548749923706055,
4.872570037841797
],
[
3.7959001064300537,
6.976779937744141,
5.508029937744141
],
[
2.3165199756622314,
5.368659973144531,
11.670700073242188
],
[
... | [
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_125"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3928/MD_1771867505587762256413928.json | null | {"dipole": [[0.8195766806602478, 0.4318414628505707, 0.11697284877300262], [-0.6058861017227173, 1.1844459772109985, -0.4816061854362488], [0.0215278472751379, 0.9008708596229553, 0.17652732133865356], [-0.3363640606403351, 0.6995123028755188, -0.027739116922020912], [-0.24844621121883392, -0.05346865952014923, -0.13848423957824707], [0.10202805697917938, -0.4704779386520386, 0.2876817584037781], [0.6599774956703186, -0.1605437994003296, 0.0045709069818258286], [0.5319113731384277, 0.4024491310119629, -0.29667651653289795], [0.809987485408783, 1.303202748298645, -0.20982566475868225], [2.046459674835205, 1.6814711093902588, 0.5153365135192871], [-1.071229100227356, -0.7801945805549622, -1.3006176948547363], [-3.617084503173828, -0.46540412306785583, -1.3043947219848633], [-0.27748528122901917, 1.290041208267212, 0.7597466111183167], [-0.029780574142932892, -0.27896058559417725, 0.3049631714820862], [-1.5846608877182007, 1.4676181077957153, -0.4099269211292267], [-0.27839237451553345, -0.665233850479126, -0.2355428785085678], [-0.6978642344474792, 0.035957906395196915, 0.6189231276512146], [-0.8796150088310242, 1.07904052734375, 0.7149158120155334], [0.2557028830051422, 1.4924308061599731, 0.4678950011730194], [-0.5573915243148804, 0.6719876527786255, -0.21861986815929413], [0.9471563696861267, -0.23407579958438873, 0.898628830909729], [-1.6900899410247803, 0.4021971523761749, 0.9165890216827393], [3.1542489528656006, -2.1369457244873047, 0.9074826836585999], [-1.9368120431900024, -0.23449745774269104, 0.7822812795639038], [0.668910562992096, 0.5177096128463745, -0.44034409523010254], [-2.483994245529175, -0.1455424427986145, 2.561295986175537], [0.5273085832595825, -0.6800028085708618, -1.2146713733673096], [0.2678081691265106, -0.5057581067085266, 0.8920298218727112], [-0.09274380654096603, -0.7220650315284729, -0.39935198426246643], [0.6524827480316162, -2.2456116676330566, -1.3606457710266113], [-1.0562045574188232, -0.6830881237983704, -0.32694149017333984], [0.05839129537343979, 0.2097320854663849, -0.7937442660331726], [0.5136817097663879, -0.17499133944511414, 1.184657335281372], [1.899972677230835, -0.2669524848461151, 1.1921495199203491], [0.48641979694366455, -0.6771010160446167, -0.9191992282867432], [-0.4739057421684265, -0.9585622549057007, 0.21595054864883423], [0.3499071002006531, 0.6705776453018188, 0.161562979221344], [-0.20650534331798553, -0.3893652856349945, 0.5935196280479431], [-0.027960747480392456, -0.08070538192987442, 0.4099181890487671], [0.14266742765903473, 1.1061245203018188, -0.8812456130981445], [-0.5654585957527161, 0.015607110224664211, 0.20898081362247467], [0.8867683410644531, -0.1027957871556282, -0.583365797996521], [0.5049800872802734, -0.8282052874565125, -0.5022377371788025], [2.4086217880249023, 0.48437681794166565, -0.29540741443634033], [-0.43033480644226074, 0.9472540616989136, 0.9299237728118896], [0.8044739961624146, 0.4398139417171478, -0.9497038125991821], [-0.5018520951271057, 0.5980437397956848, -1.1518136262893677], [-0.6057987213134766, 0.3002580404281616, -0.6380459666252136], [1.2303000688552856, 0.7025482654571533, -0.8660354614257812], [2.424863338470459, 0.7546825408935547, -1.3096387386322021], [-1.4815503358840942, -0.5403908491134644, 0.6942472457885742], [0.26633697748184204, -0.08394857496023178, 1.1751056909561157], [-1.296718955039978, -0.8917557597160339, 1.6702086925506592], [-0.7349621653556824, 0.31640714406967163, -0.9973838925361633], [-0.7177085280418396, -2.437704086303711, -0.5447545647621155], [-0.3993735611438751, -1.0972429513931274, 0.727715790271759], [1.189456582069397, -0.7527022957801819, 0.15829305350780487], [0.21912381052970886, -0.17934267222881317, 0.36087900400161743], [0.38759687542915344, 0.47069287300109863, -0.7899909615516663], [-0.026022134348750114, 0.6745181083679199, -0.22079913318157196], [-0.33171138167381287, 0.1189623698592186, -0.22988182306289673], [0.5529162287712097, -0.9691973924636841, -0.55186927318573], [-0.11369521170854568, 0.11825326085090637, -0.3783079981803894], [-0.43362322449684143, -0.5950278043746948, 0.359285444021225]], "hash": "1771867505587762256413928476823185427507618241626181550537849324552087248734298316637043806070616281807890308595495733960438212901701830141117907350219621", "id": "MD_1771867505587762256413928"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4996050869010594426765212 | 4996050869010594426765212184593378334494445707078747795423872589370934985144089460605745916467343177153006456324694916189913591754463341772482639156383198 | 2025-04-16T20:32:44 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,508.251953 | [
[
0.3943069577217102,
0.38706260919570923,
-0.2589404284954071
],
[
-1.6634039878845215,
-1.3648269176483154,
-0.07556986063718796
],
[
-0.27185454964637756,
1.0279414653778076,
-0.825823962688446
],
[
-0.34442445635795593,
-0.07044771313667297,
-0.3048233... | [] | null | null | null | null | null | null | 2.781801 | 1.197698 | null | CO_4390454885112881269434136 | 4390454885112881269434136819547293548948991306022105994330581243191372983407082846204958290868567079874211606718803638531664693285363049565222295243896806 | 12827361737917708945728386876387446468060252421714408468659914711883464792689797890953334930085401859518475482354095212790298154418689415588591078488681833 | [
[
12.281000137329102,
0,
0
],
[
0,
12.04699993133545,
0
],
[
0,
0,
12.069999694824219
]
] | [
[
1.9088499546051025,
1.279919981956482,
1.2347300052642822
],
[
4.929679870605469,
5.095489978790283,
1.1453900337219238
],
[
1.0342199802398682,
3.7047200202941895,
4.963860034942627
],
[
4.80610990524292,
0.9740679860115051,
4.911049842834473
],
[
... | [
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_158"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0980/MD_3353965311349718315420980.json | null | {"dipole": [[0.3943069577217102, 0.38706260919570923, -0.2589404284954071], [-1.6634039878845215, -1.3648269176483154, -0.07556986063718796], [-0.27185454964637756, 1.0279414653778076, -0.825823962688446], [-0.34442445635795593, -0.07044771313667297, -0.3048233091831207], [-0.27832552790641785, -0.23997186124324799, 0.22462648153305054], [0.0203060582280159, 0.7552934288978577, -0.6079316735267639], [0.05741839110851288, 0.3999001383781433, 2.5578346252441406], [-0.3478105962276459, -0.6072760820388794, -0.15603716671466827], [0.07051713019609451, 0.47955238819122314, -0.37789714336395264], [-0.1447155624628067, 0.1970621943473816, -0.3667498826980591], [0.4061319828033447, -0.2660963237285614, -0.41037479043006897], [0.2908817529678345, -0.6376253366470337, 1.585877537727356], [1.1826540231704712, -0.5652097463607788, -0.5241965055465698], [0.3295974135398865, -0.1873655468225479, 0.19361229240894318], [0.36599138379096985, -2.044942855834961, -0.2792963683605194], [-0.5630438327789307, 0.24605457484722137, 0.43509286642074585], [-0.22337590157985687, 0.8694139122962952, 0.8520281314849854], [1.2570199966430664, 0.6369481086730957, -0.5188969373703003], [-0.41008374094963074, -0.6497902870178223, 0.13686496019363403], [-0.1326514333486557, 1.434117078781128, 0.29519298672676086], [0.37470436096191406, -0.9436792135238647, -0.5302571058273315], [-0.4869556128978729, -1.0880353450775146, 0.3821543753147125], [0.24879588186740875, 1.0936130285263062, 1.1002063751220703], [-0.9156156182289124, -0.3961915671825409, -0.8134893178939819], [-0.005046561360359192, -0.03718072175979614, 1.0115388631820679], [-0.3313504159450531, 0.11741559952497482, -0.6591557860374451], [-0.011425982229411602, 0.07191581279039383, 0.018192611634731293], [-0.40588411688804626, -1.111115574836731, -0.5548697710037231], [-0.8178818225860596, 0.702388346195221, -0.49392229318618774], [2.1523075103759766, -0.22440022230148315, -0.15013134479522705], [0.3132884204387665, -0.26665374636650085, -0.20873861014842987], [1.3396846055984497, -1.4759175777435303, -0.48196664452552795], [-0.5597368478775024, 0.30467674136161804, -0.06671498715877533], [0.7331567406654358, -0.6330174207687378, -0.3482728898525238], [-0.3439868688583374, 0.5498782396316528, 0.4320908486843109], [1.2450546026229858, -0.7218212485313416, -0.44564107060432434], [0.15448370575904846, 0.7056248784065247, 0.48174503445625305], [1.1568118333816528, -1.1846661567687988, -2.235344886779785], [0.6043604016304016, 0.837915301322937, 0.16925674676895142], [-1.3100110292434692, 1.018214464187622, 0.6971530914306641], [-1.2700653076171875, 1.068674921989441, -1.1544890403747559], [0.36862215399742126, -0.3168797194957733, -0.00731838820502162], [0.6535471677780151, 0.05490848049521446, 0.2721990942955017], [0.9415724277496338, 0.11338256299495697, -1.211857557296753], [-0.7383658289909363, -0.10424692183732986, 0.23522405326366425], [-0.10065097361803055, 0.47105076909065247, -0.6288203597068787], [-1.5980979204177856, 0.29849427938461304, -0.3168005347251892], [0.2278825342655182, 0.5196980834007263, -0.41679587960243225], [-0.20745305716991425, -0.47163596749305725, 0.2890963852405548], [0.05531882867217064, 0.4444989860057831, 0.39699476957321167], [-0.4086557626724243, 0.2631930410861969, -0.3056769073009491], [1.8254436254501343, -0.5373307466506958, 0.771320641040802], [0.13986338675022125, 0.25674161314964294, -0.5676265358924866], [-0.7200317978858948, 0.0801757350564003, -1.5352905988693237], [0.9037885069847107, 0.2582215368747711, 0.04488220438361168], [-0.13294094800949097, -1.9294416904449463, 0.9044390320777893], [0.6169500946998596, -0.24501173198223114, 0.09173902124166489], [0.21337327361106873, -1.0639841556549072, 1.0462239980697632], [0.29440057277679443, -0.03560874983668327, 0.3098549544811249], [0.33603546023368835, 0.5122305750846863, 1.134459137916565], [0.07436864823102951, 1.385042428970337, -0.17287428677082062], [-2.47059965133667, 0.4083477556705475, 1.1443079710006714], [-0.36944591999053955, 1.2797095775604248, -0.4631235599517822], [-1.764829397201538, 0.1713918000459671, 1.2611806392669678]], "hash": "335396531134971831542098040871360603512423376104091977671335993630090110389258810730532579950061586285411177174609681516028688383740147755490843983564045", "id": "MD_3353965311349718315420980"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4998314415363596899990891 | 4998314415363596899990891882074191304603394660375264636722948293543266926370501810592267019929547144849206532203404953504655126090297924991077128681891872 | 2025-04-16T18:52:40 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,502.185547 | [
[
-0.17309798300266266,
-1.2883988618850708,
0.46490636467933655
],
[
0.159148707985878,
-1.0301156044006348,
-0.5053498148918152
],
[
1.0891804695129395,
0.33563488721847534,
0.9830844402313232
],
[
-0.33409273624420166,
-0.1795041412115097,
0.31219619512... | [] | null | null | null | null | null | null | 4.461303 | 1.42553 | null | CO_2918887472498455842259739 | 2918887472498455842259739536928307576043899495506709125451796110434961483744619362210028419016810126036905885949863977622635663390210979814447291437291958 | 9705704284028332902198466907522593383546907919452241773459794824508007511358257891697090130066846651807038607942442050097450090604408943462335218570032831 | [
[
11.71399974822998,
0,
0
],
[
0,
12.175000190734863,
0
],
[
0,
0,
11.838000297546387
]
] | [
[
0.8862980008125305,
1.9863899946212769,
4.096560001373291
],
[
4.144480228424072,
5.297080039978027,
1.9188499450683594
],
[
1.9915900230407715,
4.053329944610596,
3.3934199810028076
],
[
4.847549915313721,
2.2446999549865723,
3.794260025024414
],
[
... | [
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_118"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0112/MD_5414584183993321429450112.json | null | {"dipole": [[-0.17309798300266266, -1.2883988618850708, 0.46490636467933655], [0.159148707985878, -1.0301156044006348, -0.5053498148918152], [1.0891804695129395, 0.33563488721847534, 0.9830844402313232], [-0.33409273624420166, -0.1795041412115097, 0.31219619512557983], [1.3866108655929565, -0.613276481628418, 0.1996559351682663], [-1.0916451215744019, -1.4756168127059937, -1.3743348121643066], [0.6266632080078125, 1.143123745918274, -0.46569621562957764], [-0.6422564387321472, 0.764953076839447, 0.0846371129155159], [-0.17598634958267212, 0.184922993183136, -0.024345776066184044], [-1.1566333770751953, -0.17578066885471344, -3.573016881942749], [-0.32207077741622925, -0.04303666576743126, 0.23430617153644562], [-1.457213282585144, 3.848254919052124, 1.7235678434371948], [1.014610767364502, 2.6918370723724365, 0.4227299690246582], [0.22737756371498108, 0.36590808629989624, -0.38480570912361145], [0.42502185702323914, 0.15733042359352112, 0.018828189000487328], [2.649444580078125, 1.5523436069488525, 1.2215203046798706], [-0.27415210008621216, -0.037349388003349304, 0.26458606123924255], [-0.17934267222881317, 0.9211198091506958, 0.06342397630214691], [0.456116259098053, 0.07665332406759262, -0.30349457263946533], [-0.010296239517629147, 0.3206577003002167, 0.06277914345264435], [-0.5501286387443542, -0.9402791857719421, -1.0220264196395874], [0.34514540433883667, -0.5159725546836853, 2.096673011779785], [0.4478563368320465, 2.1126296520233154, -2.629206895828247], [0.3920757472515106, -0.5126789808273315, -1.04780113697052], [-0.14234450459480286, 0.054514072835445404, 0.7172174453735352], [-0.40835753083229065, -0.22860758006572723, -0.22216953337192535], [0.41349202394485474, -0.2288384586572647, 0.15305674076080322], [-0.0077888998202979565, -0.39512714743614197, -0.20438161492347717], [-0.60102778673172, -0.3120681643486023, 0.8179265260696411], [0.24378018081188202, 0.41458216309547424, -0.714383065700531], [0.23102082312107086, -0.16766729950904846, -0.10601532459259033], [-0.16036587953567505, 0.4953749477863312, -0.36796703934669495], [-1.7225337028503418, 0.6502196192741394, -0.9396348595619202], [-0.19930368661880493, 0.3026270568370819, -1.0624436140060425], [0.6721640229225159, -3.884485960006714, -1.8073862791061401], [-0.2825179696083069, 0.4993123412132263, -0.48058855533599854], [-0.28526490926742554, 0.4603632092475891, 1.5676838159561157], [-0.9908208847045898, -0.7766109704971313, 2.8138985633850098], [0.7978724241256714, -2.1924872398376465, -0.9332122206687927], [0.5946581363677979, -0.8250109553337097, 0.8384392857551575], [0.8009546995162964, 0.03975645452737808, 0.028644146397709846], [0.8713648319244385, 0.3081780672073364, 0.1855909675359726], [1.2815555334091187, 0.7030028700828552, 3.7804832458496094], [0.5013039112091064, 0.5421937108039856, -0.5744101405143738], [-0.30153486132621765, 0.9116067290306091, -1.4371320009231567], [-0.32110095024108887, -0.4072647988796234, 0.07780003547668457], [-0.29449930787086487, -0.37238264083862305, 1.1247938871383667], [-2.5827908515930176, 0.23414213955402374, -0.81009441614151], [-0.8138888478279114, -0.33037081360816956, 1.0320650339126587], [-0.1707407832145691, -0.01924419216811657, 0.45963969826698303], [-0.40750235319137573, -0.3697945773601532, -0.17217855155467987], [-0.45143944025039673, 0.21066591143608093, -1.1860992908477783], [0.8950704336166382, -0.05168534442782402, 0.02926480956375599], [-0.2768605053424835, -0.5031700134277344, 0.1411695033311844], [-0.15594512224197388, -0.07357829064130783, -0.5093766450881958], [0.1121407225728035, -3.9326484203338623, 0.353870689868927], [0.13152837753295898, 0.250331848859787, -0.40010374784469604], [-0.6788740754127502, 0.1316440850496292, -0.5804810523986816], [0.8938203454017639, 1.237440586090088, -0.11376925557851791], [-1.5328155755996704, -0.49297457933425903, 0.2121586948633194], [1.1451189517974854, -0.8522204160690308, -0.34974509477615356], [0.03423783928155899, 0.7561953663825989, 0.2709140479564667], [-0.4872708320617676, 0.4070909917354584, 1.5758224725723267], [0.8026043176651001, 0.1428736299276352, -0.031045041978359222]], "hash": "5414584183993321429450112940277289227178909866461711989443546808191474043419558210071010457481315026355754231450660037613621923185550492174150051885114403", "id": "MD_5414584183993321429450112"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4994604839679834995040457 | 4994604839679834995040457400516624038902054235786246872794233777857934359509774066818512595301031209722335754387994004290604787056791845799901392657157701 | 2025-04-16T17:44:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.626953 | [
[
-1.5370769500732422,
1.3637049198150635,
2.676786184310913
],
[
-11.641839027404785,
-2.2968909740448,
3.270397424697876
],
[
2.038917303085327,
1.2415214776992798,
1.5688804388046265
],
[
1.7099692821502686,
2.509303569793701,
-2.238891839981079
],
... | [] | null | null | null | null | null | null | 12.308681 | 1.966688 | null | CO_9207749437325209709585245 | 9207749437325209709585245623883288031900376631708411766076008910778044457613241956461445854891213337105655384514828428334609201388338568108212512452946710 | 9284545426570682544650423175520915314987094516573056718038900080776916883513791519338881097398540054599287907304265280619256142324232496368752073689446361 | [
[
11.730999946594238,
0,
0
],
[
0,
11.779999732971191,
0
],
[
0,
0,
11.944000244140625
]
] | [
[
7.588379859924316,
8.834420204162598,
2.01921010017395
],
[
11.383199691772461,
9.655229568481445,
1.8387000560760498
],
[
9.96720027923584,
7.486310005187988,
2.273829936981201
],
[
0.14934399724006653,
10.933699607849121,
8.74038028717041
],
[
... | [
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_39"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8846/MD_1165220911087873899588846.json | null | {"dipole": [[-1.5370769500732422, 1.3637049198150635, 2.676786184310913], [-11.641839027404785, -2.2968909740448, 3.270397424697876], [2.038917303085327, 1.2415214776992798, 1.5688804388046265], [1.7099692821502686, 2.509303569793701, -2.238891839981079], [0.6319689154624939, 1.1719273328781128, -0.5100132822990417], [0.12917685508728027, -0.7919192910194397, 0.07121338695287704], [-0.6826283931732178, -0.12748557329177856, 0.09222341328859329], [1.0529032945632935, -0.11144755035638809, 1.3147876262664795], [0.6857898235321045, 0.7657192349433899, 0.2865036725997925], [-0.876053512096405, 1.7301123142242432, 1.1528651714324951], [0.24001093208789825, -0.8767420649528503, 0.2585727572441101], [2.8321313858032227, -1.4347938299179077, 1.4307093620300293], [10.757110595703125, 2.923058271408081, -2.259197950363159], [-0.2648128271102905, -1.539745807647705, 1.3525915145874023], [-2.23315691947937, -1.9446965456008911, 1.4308282136917114], [0.05119992047548294, -0.30622559785842896, -0.18180681765079498], [1.131527066230774, 0.6950252056121826, 1.149709939956665], [0.9219343662261963, 0.1553974747657776, 3.180363655090332], [0.05862218141555786, -0.7282382249832153, -0.29162171483039856], [0.38191884756088257, -0.09281116724014282, 0.26114436984062195], [-0.3964173197746277, 0.49718451499938965, -1.4288679361343384], [-0.27666714787483215, -0.36398079991340637, 0.1731843650341034], [-1.061251163482666, 1.6036341190338135, 0.19011610746383667], [-1.4825057983398438, -0.6223201155662537, 0.8009279370307922], [1.3898123502731323, -1.015091061592102, -0.9155322909355164], [-0.5069711208343506, -1.0452860593795776, -1.4905564785003662], [0.40032127499580383, 0.1572563797235489, 1.109496831893921], [-0.5087102651596069, 1.1749093532562256, -0.22395336627960205], [0.32976505160331726, 0.492292195558548, 0.39348986744880676], [0.02007003128528595, -0.5773864388465881, 0.14947468042373657], [0.025955799967050552, -0.35460296273231506, 0.24882365763187408], [1.061357021331787, -1.9041749238967896, -2.019376754760742], [0.11275727301836014, -0.10686687380075455, -1.2180441617965698], [-0.4387499988079071, 1.1652944087982178, -0.7689156532287598], [-1.2135220766067505, 1.536564826965332, 0.05537024885416031], [0.4085889160633087, -1.325132131576538, -0.12820085883140564], [-1.0112971067428589, -0.2183164805173874, 0.48707902431488037], [-0.20886562764644623, -0.8910790681838989, -0.521224856376648], [-0.008839452639222145, 1.5201842784881592, -0.34532126784324646], [-0.7197438478469849, -0.35902833938598633, -0.32821932435035706], [0.9714131951332092, -0.543336808681488, 0.24025622010231018], [1.3683961629867554, 1.141505479812622, -0.308972030878067], [-1.8021643161773682, -2.294902801513672, -1.4607367515563965], [0.7197772264480591, -1.1750820875167847, -2.733288288116455], [1.148103952407837, 1.924911379814148, 0.03366859629750252], [-0.572363018989563, -0.15863552689552307, 0.02944941632449627], [-0.4849933683872223, -0.24156799912452698, 0.45108410716056824], [0.7316290140151978, 1.339697003364563, -1.4637552499771118], [0.5334020853042603, -0.9652338027954102, 0.9917911887168884], [2.857790470123291, -0.7997020483016968, -1.6526094675064087], [0.5029324889183044, 0.029305433854460716, -1.2608288526535034], [-0.05204581096768379, -0.5856679677963257, -0.44049322605133057], [-0.5834604501724243, 0.5152629613876343, -0.8091673254966736], [-0.7861595153808594, 0.950570285320282, 0.38039934635162354], [-1.0970762968063354, -0.06443338841199875, 0.18465302884578705], [-2.6985907554626465, -0.4003526568412781, 1.0553648471832275], [-0.5181719064712524, -1.0637785196304321, -0.7084463834762573], [0.4983846843242645, 0.15528281033039093, -0.5287560820579529], [-1.4363951683044434, 0.5544825792312622, 0.7141722440719604], [0.8967185020446777, 0.229218989610672, -0.3631307780742645], [-1.0394712686538696, 0.9689732193946838, -0.6914642453193665], [-1.3031178712844849, 0.5495640635490417, 1.9987467527389526], [0.7978565096855164, -1.0926263332366943, -2.0133814811706543], [0.04599703475832939, -0.6412315964698792, 0.11878342181444168]], "hash": "11652209110878738995888468010527754458025273945466886604985336214736803156039576399817470437965437007206068843729974399983463452416890542094296029257209908", "id": "MD_1165220911087873899588846"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4994377566410081218686722 | 4994377566410081218686722856436006864852068623920816704571556787937747414702584506790774275993735427832992151398272585628945339099265363500150580810169719 | 2025-04-16T21:09:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,501.802734 | [
[
-0.046158500015735626,
-0.9104564189910889,
0.9835179448127747
],
[
-0.6993889212608337,
-0.5079044699668884,
0.15973955392837524
],
[
-0.7758427262306213,
-0.183343306183815,
-0.5556719303131104
],
[
0.1157459244132042,
-0.7606269121170044,
0.0972344949... | [] | null | null | null | null | null | null | 3.276119 | 1.130548 | null | CO_4207362105083107113726500 | 4207362105083107113726500424545473605308221201791770888344451993532126611068400987412007587381006404097521066700048401902332910639204249480188225019888392 | 588480627804372285260021988802766235849138519881417855924900048481777186950656995108016682971830276595508534731406471629788081442708006198129986095527011 | [
[
11.946000099182129,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.390999794006348
]
] | [
[
0.8412920236587524,
1.3773800134658813,
2.289030075073242
],
[
3.3255600929260254,
1.429129958152771,
3.2826499938964844
],
[
3.27731990814209,
5.368559837341309,
7.460020065307617
],
[
6.673379898071289,
1.0598200559616089,
3.427999973297119
],
[
... | [
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_175"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9381/MD_4478651172016769284019381.json | null | {"dipole": [[-0.046158500015735626, -0.9104564189910889, 0.9835179448127747], [-0.6993889212608337, -0.5079044699668884, 0.15973955392837524], [-0.7758427262306213, -0.183343306183815, -0.5556719303131104], [0.1157459244132042, -0.7606269121170044, 0.09723449498414993], [-0.486993670463562, -0.19084733724594116, -0.03969886153936386], [0.9707158803939819, -0.8191200494766235, -0.8383287787437439], [-0.6535003781318665, 0.5698335766792297, 0.08974744379520416], [-2.4283077716827393, -0.25376376509666443, 1.1256011724472046], [-0.1364571899175644, -1.3746048212051392, -1.2375423908233643], [0.6783372163772583, -0.1932389736175537, 0.29220226407051086], [-0.9284613728523254, -0.7396776080131531, 0.8306745886802673], [0.4645412564277649, -0.3005393445491791, 1.1885675191879272], [-0.034760285168886185, -0.1986156553030014, 0.3043029010295868], [0.2318548858165741, 0.10063657909631729, 0.1570717841386795], [0.056831151247024536, 0.6790890097618103, 0.8164348006248474], [-0.6072606444358826, 1.033848762512207, -0.18324972689151764], [-0.528692364692688, 0.2470099925994873, 0.5278258919715881], [-1.053402066230774, -0.04332771524786949, 0.07019831240177155], [1.450209617614746, 2.872060537338257, -0.6173455119132996], [-0.3176274001598358, -0.23929154872894287, -0.7356460690498352], [0.32220497727394104, 0.26148220896720886, 0.21849389374256134], [0.17986254394054413, 0.4176001250743866, -0.3435569703578949], [-0.08329705893993378, 0.07061020284891129, 0.4346012771129608], [-0.07660087943077087, -0.5627177953720093, -0.14538148045539856], [0.7874749302864075, -1.5260319709777832, -0.900719165802002], [-0.28249070048332214, -0.3480337858200073, -0.19473226368427277], [0.17041631042957306, 0.6401044130325317, -0.2825966477394104], [1.408240556716919, -0.07437790185213089, 0.07794196158647537], [-0.5952576994895935, -0.7917429208755493, 0.822073221206665], [1.8860121965408325, 0.5161736607551575, -0.14159013330936432], [-0.39590978622436523, -0.8223617076873779, 0.7761898040771484], [0.33110255002975464, -0.11840392649173737, -0.05660077929496765], [2.083179235458374, -0.6471502780914307, -0.3841850459575653], [0.10442278534173965, 0.0007631034241057932, -0.17950259149074554], [-0.4692021608352661, 0.30398666858673096, 0.3851960003376007], [0.16164834797382355, 0.9539893269538879, -0.41320353746414185], [-0.039468489587306976, -1.616218090057373, -0.26361367106437683], [-0.03510173037648201, -0.47732171416282654, -0.24105635285377502], [0.1574440747499466, -0.3304787874221802, -0.06814040243625641], [1.382961392402649, 0.40230461955070496, -1.0679643154144287], [-0.11407162249088287, -0.04148423671722412, 0.5728258490562439], [0.6529234051704407, -0.47007426619529724, -0.3688412010669708], [-1.1057332754135132, -0.39969444274902344, -0.35584375262260437], [0.1857873946428299, 1.1055244207382202, 1.6013468503952026], [0.11041242629289627, 0.8220871090888977, -0.062509685754776], [0.6350706815719604, 2.7075233459472656, -0.41046375036239624], [-0.3040139079093933, 0.11143212765455246, -0.03405837342143059], [-0.28550559282302856, -0.3504824936389923, -0.7428678274154663], [0.18910720944404602, 0.260256826877594, 0.42434412240982056], [1.149806022644043, 0.903443455696106, -0.6046936511993408], [-1.0280210971832275, -0.7813952565193176, -0.2211102396249771], [-0.8551777005195618, -0.742682695388794, -0.703231155872345], [0.01212995033711195, 0.6767179369926453, -1.3082538843154907], [1.7328288555145264, -0.8358553647994995, 0.4081641733646393], [-0.2804199457168579, 0.12381404638290405, 0.017392484471201897], [-0.40175801515579224, 0.5600073337554932, -0.32248011231422424], [-1.0936923027038574, -0.9317184090614319, -0.029592882841825485], [-0.7185832262039185, 0.4014078378677368, -0.10703811049461365], [-0.19363440573215485, -0.012013222090899944, 0.7517057061195374], [-1.2801110744476318, 0.1724742352962494, -0.8562992215156555], [1.1474000215530396, -1.2354207038879395, 0.8943361043930054], [0.014459369704127312, 1.316813588142395, 0.3212829828262329], [-0.4660612940788269, 0.40438157320022583, 0.04935026913881302], [0.028323786333203316, 1.1948508024215698, 0.6187251806259155]], "hash": "4478651172016769284019381644673314982563502570047577773569119422423570240531063708831990499966907336188576214454173775979974500280400338188915519772232175", "id": "MD_4478651172016769284019381"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4997909211699374749562818 | 4997909211699374749562818160453402639011595364591303767937072841009549857484982256918572878668816548267771092666347410164316451858731648700993361961842675 | 2025-04-16T21:37:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,515.797852 | [
[
0.5655640363693237,
0.1639350801706314,
-0.7720091938972473
],
[
0.4364534914493561,
-0.08784225583076477,
-0.1415993869304657
],
[
0.26422351598739624,
-0.22689470648765564,
0.9406329393386841
],
[
-0.0344255268573761,
-0.39445197582244873,
0.6144042015... | [] | null | null | null | null | null | null | 2.846424 | 1.141113 | null | CO_9826617519335045346969531 | 9826617519335045346969531233779186534025161022863131246766084701419711282183993827801056705528547916576277422792983562823800248207135461852471819113356554 | 3668808946270070044807736702642282005112329702905347818444180840784973138263644566615436760003141702526801958138216139018033427735450867644511682904078586 | [
[
12.41100025177002,
0,
0
],
[
0,
12.053999900817871,
0
],
[
0,
0,
11.998000144958496
]
] | [
[
-0.11360800266265869,
1.2694000005722046,
1.9790500402450562
],
[
3.6286799907684326,
5.011350154876709,
1.2539700269699097
],
[
1.9126299619674683,
4.750179767608643,
4.283659934997559
],
[
4.826010227203369,
1.7390600442886353,
4.027750015258789
],
... | [
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_170"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3418/MD_1290880982981428851073418.json | null | {"dipole": [[0.5655640363693237, 0.1639350801706314, -0.7720091938972473], [0.4364534914493561, -0.08784225583076477, -0.1415993869304657], [0.26422351598739624, -0.22689470648765564, 0.9406329393386841], [-0.0344255268573761, -0.39445197582244873, 0.6144042015075684], [-0.679351270198822, -0.18365338444709778, -0.1971989870071411], [0.423257052898407, -0.39766737818717957, 0.3231141269207001], [-0.012207597494125366, -0.8399686217308044, 0.02465379424393177], [-0.02077811397612095, -0.5786879658699036, 0.8511914610862732], [0.9677071571350098, 0.0064848363399505615, -0.15838973224163055], [0.11280972510576248, -0.3449469208717346, -0.7789110541343689], [-0.3561939597129822, 0.4731426239013672, 0.3421443998813629], [-0.0028328413609415293, 0.15858255326747894, 1.8163537979125977], [-0.3261238634586334, -0.29730796813964844, 0.19321274757385254], [-0.07334380596876144, -0.34123629331588745, -0.9353415966033936], [0.2927308976650238, 0.3417361080646515, -0.3212331235408783], [0.45198193192481995, -1.8840020895004272, -0.3659003674983978], [-0.37479278445243835, 0.09902141243219376, 0.813301146030426], [-0.29876527190208435, 0.7282963395118713, 0.22294601798057556], [-0.3342490792274475, -0.23827184736728668, -0.1369493007659912], [0.32822754979133606, 0.6616687774658203, 0.13829655945301056], [-0.08448336273431778, 0.29553648829460144, 0.22171650826931], [0.2950613498687744, -0.26883813738822937, -0.14548227190971375], [2.2342028617858887, -0.7266595959663391, 0.5972240567207336], [0.20501050353050232, -0.6906055212020874, -0.5623897314071655], [0.18233801424503326, 0.2049693763256073, -0.44198960065841675], [-0.06245929375290871, 0.1904745250940323, -1.8814423084259033], [-0.0800250694155693, -0.17357774078845978, 0.10401603579521179], [-0.6339558959007263, -2.0343921184539795, 0.11318715661764145], [-1.0002949237823486, 0.033660367131233215, -1.940259337425232], [-0.066102035343647, -0.47149917483329773, 0.6487134695053101], [0.2532053291797638, 0.6846745014190674, -0.04798809811472893], [0.2725297212600708, 0.019206654280424118, -1.2189136743545532], [0.9308982491493225, 0.8383081555366516, 0.4346197843551636], [0.09516680985689163, -0.03787646442651749, -1.2224053144454956], [-0.23415705561637878, 0.3870307207107544, 0.13592959940433502], [-0.1682462990283966, -0.9553787112236023, -1.2075252532958984], [1.1943638324737549, 0.1402243673801422, 0.047467704862356186], [-0.795615553855896, 1.299556851387024, 0.43483832478523254], [-0.5939027070999146, 1.934629201889038, 0.6864789128303528], [-0.24063777923583984, -0.2186378687620163, 0.7600895762443542], [0.19898487627506256, 0.20116464793682098, -2.639860153198242], [-0.0037280996330082417, -0.9958957433700562, -0.54853355884552], [0.49112647771835327, -0.48120200634002686, 0.16824732720851898], [-0.5958685874938965, -0.022275524213910103, 0.39093315601348877], [-1.0000526905059814, 0.8924396634101868, 0.7504016757011414], [-0.2917446196079254, 0.18502840399742126, -0.41866302490234375], [-0.04910138621926308, 0.4811500608921051, 0.17559297382831573], [-0.19650375843048096, -1.0321462154388428, 0.7753711938858032], [0.5804044008255005, 0.15127137303352356, 0.23024125397205353], [0.1349325180053711, 0.6350598931312561, 1.0610911846160889], [-2.5214807987213135, -0.5331650376319885, -0.381910115480423], [-0.5345118045806885, -0.22342835366725922, -0.5184305310249329], [-0.04837736114859581, 0.4456472396850586, 0.3043949604034424], [0.17975302040576935, 0.9295746088027954, -0.729573667049408], [0.18738046288490295, 2.3231213092803955, -0.7266220450401306], [0.09171176701784134, -0.5155457854270935, -0.8353632688522339], [-0.042180489748716354, -0.961564302444458, -0.35783225297927856], [-0.5684066414833069, 0.6137290000915527, 0.7254141569137573], [-1.1651586294174194, 1.7758753299713135, 1.8949410915374756], [-0.48459330201148987, 0.293674498796463, 0.5709916353225708], [0.9846847057342529, -0.0030369870364665985, 0.22369368374347687], [-0.46913838386535645, -0.058171723037958145, -0.029245270416140556], [1.975451111793518, -1.0517631769180298, -0.12865132093429565], [0.11332805454730988, -0.3179991841316223, 2.055455446243286]], "hash": "12908809829814288510734187905432389679194498185720763406667786503017719880287455128398000242054598880088467459812305528153532429083665349662324304412887861", "id": "MD_1290880982981428851073418"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4999363511518497378778752 | 4999363511518497378778752516126622824779572779170714323563758663562343177393330938010510496973553532329771731029740535514097544213746784253634240195596483 | 2025-04-17T18:37:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.931641 | [
[
1.8913811445236206,
-2.511812448501587,
0.21689362823963165
],
[
-0.4737653434276581,
-0.2998451292514801,
0.6069356203079224
],
[
-0.5731672644615173,
0.271759957075119,
1.8125865459442139
],
[
0.19091418385505676,
0.360871821641922,
-0.1585609614849090... | [] | null | null | null | null | null | null | 4.956464 | 1.29525 | null | CO_7064327833451850717272982 | 7064327833451850717272982341447320001600728309581030652410070388891212141660957197245353848500852092066246034195597299779828513019575731012977616915498500 | 9250427848476798724447659206673464177859651037276719751429984914779427015360785085800305799929225226710708521641245927540215170997820852999199137300569070 | [
[
12.168000221252441,
0,
0
],
[
0,
12.23799991607666,
0
],
[
0,
0,
12.281999588012695
]
] | [
[
8.634360313415527,
5.17779016494751,
1.7628899812698364
],
[
10.766900062561035,
10.039299964904785,
2.3192501068115234
],
[
0.3461880087852478,
4.175479888916016,
0.41212499141693115
],
[
6.152210235595703,
12.389300346374512,
4.266089916229248
],
[... | [
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_30"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0063/MD_2229278173220875710530063.json | null | {"dipole": [[1.8913811445236206, -2.511812448501587, 0.21689362823963165], [-0.4737653434276581, -0.2998451292514801, 0.6069356203079224], [-0.5731672644615173, 0.271759957075119, 1.8125865459442139], [0.19091418385505676, 0.360871821641922, -0.15856096148490906], [1.5179365873336792, -0.04879388213157654, -0.6218850612640381], [-1.0710335969924927, -0.5986248254776001, 0.7882688641548157], [0.5811670422554016, -0.8269696235656738, 0.3759184181690216], [-4.052262783050537, 1.0959975719451904, 2.6352407932281494], [-1.7931398153305054, 2.4786934852600098, -1.7558459043502808], [3.124939441680908, -1.0214061737060547, -0.23221226036548615], [-0.43334144353866577, 0.18078094720840454, -0.6945933103561401], [-1.3583827018737793, 0.1865602731704712, -0.43254080414772034], [-0.2241940200328827, -1.038556456565857, 0.45558714866638184], [-0.5963375568389893, -0.08599723130464554, 1.3008254766464233], [-0.5781012177467346, -0.32658255100250244, -1.4453338384628296], [-0.3987472355365753, -0.0048439581878483295, -1.3189934492111206], [-0.05144469067454338, -1.6167584657669067, 0.6883280277252197], [-0.04643617942929268, 0.8634412288665771, 0.4827287197113037], [0.32005658745765686, -0.9928885698318481, 0.9058536291122437], [-0.6710456013679504, 0.057517118752002716, 0.5783239006996155], [-0.0020244866609573364, -0.6239120960235596, -0.4350039064884186], [0.16841496527194977, -0.8733029365539551, -0.7497491240501404], [0.23228323459625244, 0.10031981766223907, 0.15678226947784424], [1.480483889579773, -0.6111651062965393, -0.08279980719089508], [-0.9749206900596619, -0.2640759348869324, -0.7879793643951416], [-0.24307261407375336, 1.4769095182418823, 0.5971253514289856], [-0.06551222503185272, 1.0033766031265259, 0.624379575252533], [-1.0017645359039307, 0.5724087953567505, 0.6056151390075684], [0.33732154965400696, -0.13888174295425415, 0.3533364236354828], [-0.32656043767929077, -0.012678110040724277, -0.4374547004699707], [2.327404260635376, 0.9290521740913391, -0.05623208358883858], [-0.566929280757904, 0.3475838303565979, 0.5265254378318787], [-0.26378798484802246, 0.2719244956970215, -0.22255262732505798], [-0.2933083772659302, 0.4241286516189575, -0.5102493166923523], [-0.04790530726313591, -0.7345842123031616, 0.06582486629486084], [0.37855687737464905, -0.26045069098472595, 0.032564565539360046], [0.7720991969108582, -0.6447020769119263, -0.657981812953949], [1.248511791229248, 1.160282850265503, 0.24954304099082947], [0.2905593514442444, -0.2145606130361557, -0.05876719206571579], [-0.12174533307552338, -0.1305878758430481, 0.24026547372341156], [-0.6210998296737671, 0.006463753525167704, -0.2831448018550873], [0.3425033390522003, 0.12530836462974548, -0.7564303874969482], [0.2927648425102234, -1.3819612264633179, 0.40760162472724915], [-0.010056613013148308, 0.5284408926963806, 0.5593259930610657], [1.192139744758606, -0.2774806618690491, -1.2516767978668213], [0.15977349877357483, 0.8723511099815369, -0.7994500994682312], [-0.5277878046035767, 0.3950880467891693, -0.9952868819236755], [3.4751482009887695, 0.6537497639656067, -2.333655595779419], [-0.9150427579879761, -0.7104390263557434, 0.43100789189338684], [-0.5894593596458435, 0.18382255733013153, 0.7889204025268555], [-0.08920442312955856, 0.017938071861863136, 0.638495922088623], [0.6541945934295654, 0.01866106688976288, 0.1348440796136856], [0.004188327118754387, -0.5138159394264221, -0.38160261511802673], [0.4444100260734558, 0.05012417212128639, -0.3440532088279724], [-0.25206324458122253, 0.06310104578733444, -1.805833339691162], [-2.214442253112793, 0.7522878050804138, 1.323432207107544], [-0.061856627464294434, -0.8248721361160278, 0.9723922610282898], [0.5758360624313354, 0.7883886694908142, -0.7585263252258301], [0.05683783441781998, 0.7453123927116394, -0.7138611078262329], [-0.02575833909213543, -0.4911516606807709, 0.5236987471580505], [0.1808076947927475, 0.7921321988105774, 0.33649107813835144], [-0.14483487606048584, 0.33350086212158203, 0.71491938829422], [-0.36918213963508606, -0.13971836864948273, 0.24397866427898407], [-0.19130858778953552, 0.11334194242954254, -0.29274991154670715]], "hash": "2229278173220875710530063592967149495985136989601521390419494723285369824831497844231665669697196991930577881752496542100266476254545021083520677352535263", "id": "MD_2229278173220875710530063"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4999318111244321583518591 | 4999318111244321583518591482999059362012790788871754906177337119752080286520993423395690156638871949409440070996873003368099902535414863144419686707087757 | 2025-04-16T18:49:27 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.083984 | [
[
-0.6319442391395569,
-1.0481657981872559,
-0.27790695428848267
],
[
-0.9162002801895142,
0.4713454246520996,
0.4602716863155365
],
[
-1.1505640745162964,
-1.453753113746643,
-0.8923208713531494
],
[
0.18245576322078705,
1.4895480871200562,
0.098025366663... | [] | null | null | null | null | null | null | 6.890975 | 2.045967 | null | CO_7599725268157957579018590 | 7599725268157957579018590445748979778481768473376659195663880291524272897963725364410559896229279208716752080250002969703933101877171456926769126184319869 | 7442139031326955411368939748751245593083837294695861057846352181376761596005198825895001987450572108575061166864170453860449660790649255514866551908896002 | [
[
11.722999572753906,
0,
0
],
[
0,
12.241000175476074,
0
],
[
0,
0,
11.77299976348877
]
] | [
[
3.3760600090026855,
7.53849983215332,
7.011839866638184
],
[
7.837629795074463,
10.57390022277832,
4.552480220794678
],
[
4.302559852600098,
5.809160232543945,
0.1925549954175949
],
[
3.2611498832702637,
9.938130378723145,
7.335710048675537
],
[
... | [
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_56"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9965/MD_9183029968386658620579965.json | null | {"dipole": [[-0.6319442391395569, -1.0481657981872559, -0.27790695428848267], [-0.9162002801895142, 0.4713454246520996, 0.4602716863155365], [-1.1505640745162964, -1.453753113746643, -0.8923208713531494], [0.18245576322078705, 1.4895480871200562, 0.0980253666639328], [0.10822132974863052, -0.3869099020957947, -0.7805113196372986], [-0.01259737741202116, -0.6260517835617065, 2.045562982559204], [0.5774445533752441, 0.9267124533653259, 1.8483619689941406], [0.2740461826324463, -1.1440143585205078, -0.3216208517551422], [-0.7230867743492126, -0.45095452666282654, 1.4315192699432373], [0.6516188383102417, 0.39554518461227417, -0.03289983421564102], [-1.0648696422576904, 0.7937504649162292, -0.1333908885717392], [0.9340035915374756, 0.6311215162277222, 2.0181431770324707], [0.5669919848442078, -0.21097701787948608, -1.1867620944976807], [-0.7282978892326355, 0.1279098093509674, 0.23957332968711853], [0.44096168875694275, -1.386498212814331, 0.5691111087799072], [-0.8929225206375122, 0.485874742269516, -0.9218387007713318], [0.8637729287147522, 0.7316269278526306, -1.3005427122116089], [-0.08706989139318466, -2.630162000656128, 2.934990406036377], [-0.01709783636033535, -0.5140483975410461, 0.6737303137779236], [1.04025137424469, 2.5963101387023926, -1.8480554819107056], [-1.4511743783950806, -3.080277681350708, 2.223532199859619], [1.2334147691726685, 2.358707904815674, -2.590672254562378], [-1.999775767326355, -1.8170664310455322, -2.0976622104644775], [0.007979161106050014, 0.3672342598438263, 0.5163443684577942], [-0.2689790427684784, -0.2811259627342224, 2.4857616424560547], [0.4980761706829071, 0.20617778599262238, -0.08153533935546875], [-2.1394853591918945, 1.3939636945724487, -0.7483201026916504], [0.9061426520347595, 0.9782399535179138, -1.1289225816726685], [1.3452068567276, 0.7466853857040405, -0.4305384159088135], [-1.180917501449585, -0.13761675357818604, -2.091266393661499], [-0.1397276222705841, 0.6016859412193298, 0.20107723772525787], [0.8165967464447021, -0.43215152621269226, 0.26579394936561584], [0.13945715129375458, 0.24672666192054749, 1.3240379095077515], [-2.0689384937286377, -1.517663598060608, 2.5062150955200195], [-1.027298092842102, -3.2024781703948975, -0.23005563020706177], [-0.3310038149356842, -0.16256211698055267, -0.6161160469055176], [3.0277223587036133, -2.6573188304901123, -5.590803623199463], [1.299674153327942, 1.8752237558364868, -2.0483813285827637], [-1.2677184343338013, 0.41925951838493347, -0.6885074973106384], [1.8617275953292847, -1.5164541006088257, 0.7132106423377991], [-1.2719982862472534, 4.194985866546631, 5.0785932540893555], [0.3754088282585144, -0.39517444372177124, 0.6027144193649292], [0.2043595016002655, 3.3501813411712646, -0.48776862025260925], [0.347085565328598, -0.2857086956501007, -1.2569999694824219], [-1.5350966453552246, -3.1156210899353027, 0.9458209276199341], [1.0681637525558472, 0.7038137912750244, -2.825801372528076], [1.123481035232544, -0.2232324331998825, -1.117567539215088], [1.1810598373413086, -0.6544023156166077, -0.9990864396095276], [-1.6554176807403564, 0.8372900485992432, -0.27168846130371094], [-1.7115247249603271, -1.20494544506073, -0.13062027096748352], [-1.075083613395691, -1.0270081758499146, -1.2693865299224854], [1.1460564136505127, 0.087222620844841, -0.48824426531791687], [-0.30877816677093506, -0.950776994228363, -0.3877228796482086], [-0.26973289251327515, 0.28489160537719727, -0.14967265725135803], [0.18959468603134155, 1.266890525817871, 1.5741533041000366], [0.907318115234375, 0.46734941005706787, 0.4717588722705841], [3.7757909297943115, 0.4908251464366913, -1.360651969909668], [1.3937863111495972, 2.266038656234741, 3.0518593788146973], [0.2501097023487091, -0.34167492389678955, 0.9496585726737976], [-0.7597599625587463, 1.437910556793213, 1.611138105392456], [-0.5750385522842407, -1.3976476192474365, -0.0246003158390522], [0.11465680599212646, 0.41834521293640137, -0.021665142849087715], [-0.9636350870132446, -0.45425838232040405, -0.041149478405714035], [-0.6273316740989685, 1.0579466819763184, 0.03010813146829605]], "hash": "9183029968386658620579965114805993751371335956254802406875463088718266314024378015557130280376013906242751361555471380408859915549863011772421431301066743", "id": "MD_9183029968386658620579965"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4438994462328930698746177 | 4438994462328930698746177522931952887245660232185214753583736833709083214704922931407880444688807583348583703212068390265060066841948404219289397769872113 | 2025-04-16T18:14:35 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,492.723633 | [
[
-1.1997085809707642,
0.9633404016494751,
-0.6020376682281494
],
[
-0.6231500506401062,
-0.4962974786758423,
0.3748858571052551
],
[
-0.3507802188396454,
-0.6952561140060425,
-0.4705180525779724
],
[
0.21860702335834503,
-0.10558286309242249,
-0.177668884... | [] | null | null | null | null | null | null | 9.551117 | 1.785486 | null | CO_3371951296039354561695682 | 3371951296039354561695682946341181644545437737400221193763309191376025016191150719901983872637152842983586754990047789531447399967557384661292655462079941 | 12901068795868671289429844099794165388061474718044589963674667461254110111076380707233061968416949718659560837946142519713092790088696249579897469103588402 | [
[
12.307000160217285,
0,
0
],
[
0,
12.197999954223633,
0
],
[
0,
0,
12.300000190734863
]
] | [
[
11.871999740600586,
11.633000373840332,
2.1598000526428223
],
[
10.44729995727539,
3.5423500537872314,
8.092109680175781
],
[
1.0872399806976318,
5.392459869384766,
5.45980978012085
],
[
0.6773009896278381,
3.668459892272949,
3.194119930267334
],
[
... | [
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_90"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9206/MD_3540332756409123520149206.json | null | {"dipole": [[-1.1997085809707642, 0.9633404016494751, -0.6020376682281494], [-0.6231500506401062, -0.4962974786758423, 0.3748858571052551], [-0.3507802188396454, -0.6952561140060425, -0.4705180525779724], [0.21860702335834503, -0.10558286309242249, -0.17766888439655304], [0.38561558723449707, 3.154654026031494, -1.1355210542678833], [-2.0331287384033203, 0.02031891420483589, -1.4529047012329102], [1.001979947090149, -0.3701077401638031, 0.5287597179412842], [-0.8970455527305603, -0.7606037855148315, -0.8621376752853394], [1.2621314525604248, 0.35812586545944214, -0.4549947679042816], [-0.4826829731464386, -0.04312048479914665, 1.0657520294189453], [-1.0317070484161377, 0.3336726129055023, 0.6871309280395508], [0.7107012271881104, 2.1633663177490234, -0.7629136443138123], [0.8295859694480896, -0.15862420201301575, 0.1946433037519455], [1.8857026100158691, 0.5830058455467224, 1.0750024318695068], [1.0828551054000854, -0.5001140236854553, -2.0085971355438232], [-0.01530012022703886, -0.27700909972190857, -1.3430614471435547], [0.10654599964618683, 0.3079410195350647, 0.12531916797161102], [0.9130625128746033, -0.009877664037048817, -1.8083113431930542], [0.4477565884590149, 0.947910726070404, 0.27083948254585266], [-0.082819864153862, 0.23500500619411469, 0.2702322006225586], [1.30864679813385, -0.48605677485466003, 1.0649961233139038], [-0.9564138650894165, 1.8770878314971924, 0.24317030608654022], [0.878483235836029, 0.15882167220115662, -0.2570912837982178], [0.4513443112373352, -0.6494519114494324, -0.07923779636621475], [-1.4385795593261719, -0.34260207414627075, -0.02114938013255596], [-0.7072410583496094, -0.7376222610473633, 0.8257529735565186], [0.32444339990615845, -0.07219503074884415, -0.12061919271945953], [1.4812037944793701, -0.5134451985359192, 2.2308597564697266], [-0.9839401245117188, 1.2683992385864258, 1.1725218296051025], [-1.5250771045684814, -1.1898937225341797, 1.6264269351959229], [1.4204871654510498, -1.2952569723129272, 0.22988182306289673], [0.0052239676006138325, 0.18815384805202484, -0.29148030281066895], [0.49373871088027954, -0.4419093728065491, -1.4478647708892822], [-0.4746786057949066, 0.6559423804283142, 0.24332354962825775], [1.6082189083099365, 1.8192719221115112, 0.6158990263938904], [0.304185152053833, 0.4346156716346741, 0.7827466726303101], [0.3867329955101013, -0.42538386583328247, 0.6512743234634399], [-0.08163560926914215, -0.5745577216148376, 0.027471208944916725], [0.005832804832607508, -1.2975339889526367, -0.28834614157676697], [0.031999435275793076, 0.7706136107444763, 0.06373610347509384], [-1.5226551294326782, 0.08344566822052002, -0.11649411171674728], [-0.062132250517606735, 2.0903897285461426, -0.26682034134864807], [-0.0030184751376509666, 0.1849219650030136, 0.4654462933540344], [-0.30090391635894775, -0.18525055050849915, -0.22325454652309418], [0.4758731424808502, -0.87876296043396, -1.033643126487732], [-0.3736501932144165, 1.3533803224563599, -1.0570026636123657], [0.3483140170574188, -1.7546467781066895, -0.08762319386005402], [0.8370714783668518, -0.08888714760541916, -0.6958047747612], [-0.4373343586921692, 0.9290984869003296, -0.2200494110584259], [-0.2946473956108093, -0.46309372782707214, 1.4001898765563965], [-1.0945042371749878, -2.233243703842163, -0.2579834759235382], [-0.3479900658130646, -0.615664005279541, 0.416748583316803], [-0.6183040142059326, -0.2617599070072174, 0.11712660640478134], [8.72990608215332, 3.819981575012207, -0.6483227014541626], [-7.90300178527832, -1.690576434135437, 4.920621395111084], [0.2209770679473877, -0.604346513748169, -0.1367364078760147], [-0.2211606353521347, -1.298500657081604, 0.6922541260719299], [-0.2038087695837021, -3.2616772651672363, 1.200755000114441], [-0.19759339094161987, -3.1693809032440186, -3.3297550678253174], [-1.5622479915618896, 0.663996160030365, -2.3969807624816895], [0.7020186185836792, 2.1351094245910645, 0.07408016920089722], [-2.0163028240203857, -1.9376028776168823, 1.0053569078445435], [0.4621902406215668, 1.4659124612808228, -0.12279126048088074], [0.7221030592918396, 0.9196121096611023, -0.4864547848701477]], "hash": "3540332756409123520149206739163365909577156295163098649352897804743879118944184337246672917858805720783163900092627683178599801681910596018623660244785598", "id": "MD_3540332756409123520149206"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4437050814302385551938444 | 4437050814302385551938444414207257496616984356438690178081847442411529083753597693829904848542882781725347984917501168485957015762296120282595074726231726 | 2025-04-16T20:18:09 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.944336 | [
[
-0.7347513437271118,
-1.4802005290985107,
0.6293823719024658
],
[
-0.9167653918266296,
-0.8196908235549927,
-0.19973254203796387
],
[
-0.16044814884662628,
-0.1020815372467041,
0.5759641528129578
],
[
1.9303796291351318,
-0.82483971118927,
1.396494626998... | [] | null | null | null | null | null | null | 5.217461 | 1.842269 | null | CO_1295995259081445446026511 | 12959952590814454460265119462499169664213503186630101575492595169186324867214598105304938760888214238552772189845020273168902768336028106585257495984306481 | 4850456842888551047025552603556021739939045845750280045838752197849964628119221744795991821886111574026616238201313028264005807342126491489460183587606440 | [
[
11.725000381469727,
0,
0
],
[
0,
11.982999801635742,
0
],
[
0,
0,
11.96399974822998
]
] | [
[
7.081550121307373,
1.7931100130081177,
9.036569595336914
],
[
10.838600158691406,
3.6257801055908203,
7.374949932098389
],
[
0.9018650054931641,
1.1613600254058838,
3.036530017852783
],
[
10.957500457763672,
11.048199653625488,
2.5486600399017334
],
... | [
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_33"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4859/MD_2249460318366406017634859.json | null | {"dipole": [[-0.7347513437271118, -1.4802005290985107, 0.6293823719024658], [-0.9167653918266296, -0.8196908235549927, -0.19973254203796387], [-0.16044814884662628, -0.1020815372467041, 0.5759641528129578], [1.9303796291351318, -0.82483971118927, 1.3964946269989014], [1.009909749031067, 0.19928517937660217, -1.0284885168075562], [-0.9117938876152039, -0.7616389393806458, 1.1077454090118408], [-1.9949642419815063, -0.7193499207496643, 0.44690555334091187], [0.9618553519248962, 1.004196286201477, -0.24063777923583984], [-0.12430357933044434, 0.6445426344871521, -0.6514105796813965], [-1.3650227785110474, -0.8420573472976685, -0.01705361343920231], [0.023958567529916763, 0.005601405166089535, -0.29348063468933105], [-1.0306257009506226, 0.6504099369049072, 1.3349496126174927], [2.2332613468170166, -0.7729533314704895, 3.2384469509124756], [0.6271851062774658, -1.1388300657272339, -0.2558242380619049], [-0.9130866527557373, 0.13058993220329285, -0.7124285101890564], [-0.9945803284645081, 0.6718945503234863, 0.11329000443220139], [-1.0759804248809814, -0.22842246294021606, 0.03587460145354271], [-0.5686287879943848, 2.678867816925049, -1.3507964611053467], [-0.627336323261261, -0.029361484572291374, 0.8535995483398438], [0.34568583965301514, -1.2337530851364136, -1.581639289855957], [-1.0047717094421387, -1.014057993888855, 0.8472047448158264], [-0.2662891447544098, -0.16088111698627472, 1.791061282157898], [3.48944354057312, 0.08990016579627991, -1.2282823324203491], [1.0943231582641602, 1.0975581407546997, -1.5249521732330322], [-0.3040632903575897, -0.16155217587947845, -0.2717604637145996], [0.08704212307929993, 0.43788251280784607, -0.4449155032634735], [1.663598895072937, -2.9157698154449463, 0.1410265564918518], [-0.21356096863746643, -1.2051506042480469, -0.42007505893707275], [1.2277424335479736, 0.24035340547561646, -0.49939051270484924], [0.11303751915693283, 0.8604397177696228, 1.1076302528381348], [-0.3306155800819397, 1.1875190734863281, 0.43597733974456787], [0.08779288828372955, 0.508734405040741, 0.542553186416626], [-1.189011812210083, -1.948866367340088, -2.7479307651519775], [0.20927494764328003, -0.730977475643158, 0.8135278820991516], [1.0084643363952637, -0.20016294717788696, 0.7619973421096802], [0.5343276858329773, 2.241006374359131, 0.7107912302017212], [-0.11090659350156784, 1.4036340713500977, 0.48989903926849365], [2.4383859634399414, -1.4392845630645752, -3.913151741027832], [2.1069486141204834, -1.2495062351226807, 0.20860902965068817], [1.9511516094207764, 1.0392074584960938, 0.5662304759025574], [0.8049558401107788, 4.733194828033447, 2.0422556400299072], [0.4346429407596588, 2.410370111465454, -0.6469553709030151], [-1.5014728307724, 0.11812984943389893, -1.0922982692718506], [-1.814961314201355, -1.5585399866104126, -0.5454831719398499], [0.4176710844039917, -0.46030306816101074, -0.5549237728118896], [0.3638342320919037, -0.2709258794784546, -0.13714727759361267], [0.9440463185310364, 0.03186522424221039, -0.3259001672267914], [0.06387186050415039, 0.10265541076660156, -0.07746836543083191], [0.09350433945655823, -0.9639261364936829, -0.4351124167442322], [-2.8282525539398193, -1.3311140537261963, -0.3029859960079193], [-0.7119616270065308, 0.3836183547973633, 0.2288847416639328], [-1.4892462491989136, 0.8761394023895264, 0.21703453361988068], [-1.8268104791641235, 1.0869492292404175, 0.3781038522720337], [0.8900505900382996, 1.8238635063171387, -0.6246932148933411], [1.0067458152770996, 0.19071877002716064, -1.436390995979309], [-0.2498721480369568, -0.2076052725315094, 3.32711124420166], [2.417510509490967, -0.616936206817627, 0.40730953216552734], [-2.084824800491333, -3.5942022800445557, -0.3225248456001282], [-3.4313762187957764, -1.229487657546997, -0.7010663151741028], [-0.19677630066871643, 0.4149014949798584, -0.07599461078643799], [0.05407801270484924, 0.8007161021232605, -0.9211177825927734], [0.04496396705508232, 0.49457380175590515, 0.7000579237937927], [0.9522604942321777, 1.5238275527954102, 0.383880615234375], [-0.6583443284034729, 0.13009832799434662, -0.25091293454170227]], "hash": "2249460318366406017634859505041101231895726861737579329032889234011892307524941765661988422683580989376566725909466226873540827676167678169424499383902091", "id": "MD_2249460318366406017634859"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4435176788569182201051568 | 4435176788569182201051568782459695474452644037254485739860583000833586025886048006941064718631606016711647203084491731053080793361930390091702456394405881 | 2025-04-16T17:44:15 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,495.431641 | [
[
-1.9146660566329956,
-0.9829003214836121,
-1.7582273483276367
],
[
-0.4557779133319855,
0.05443848296999931,
0.19404064118862152
],
[
-0.57680743932724,
0.10700571537017822,
-0.3838050365447998
],
[
0.6031879782676697,
-0.46550697088241577,
-0.3475812673... | [] | null | null | null | null | null | null | 5.025683 | 1.655369 | null | CO_6585499167991413674408393 | 6585499167991413674408393202627702013004087491649251264068577462967125282775434937436552819958570558996040151861278081758885710511253642571869797311970748 | 3343411192439806652212770501719371589437881838083151077106106807300258157861000672551574224499381611031469541492782863496715410810010230671901701871583322 | [
[
11.76200008392334,
0,
0
],
[
0,
11.95300006866455,
0
],
[
0,
0,
11.75100040435791
]
] | [
[
0.739916980266571,
4.259530067443848,
1.1349799633026123
],
[
9.722590446472168,
2.1948299407958984,
5.533959865570068
],
[
11.20740032196045,
6.66103982925415,
9.977620124816895
],
[
7.822859764099121,
1.1824699640274048,
7.698840141296387
],
[
... | [
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_106"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9712/MD_1301876196493871942869712.json | null | {"dipole": [[-1.9146660566329956, -0.9829003214836121, -1.7582273483276367], [-0.4557779133319855, 0.05443848296999931, 0.19404064118862152], [-0.57680743932724, 0.10700571537017822, -0.3838050365447998], [0.6031879782676697, -0.46550697088241577, -0.34758126735687256], [0.11673373728990555, -0.9560930132865906, -2.178100347518921], [0.8577354550361633, -1.0900248289108276, 1.6903835535049438], [0.0355742983520031, 0.6473652124404907, 0.2900538742542267], [1.7092081308364868, 0.325530469417572, 2.8383898735046387], [-0.5356975793838501, 0.3749362528324127, 0.7331783771514893], [0.2363327145576477, 0.32282668352127075, -0.24459829926490784], [-0.5684945583343506, -0.10698822885751724, 0.10670798271894455], [1.1268137693405151, 1.4536621570587158, 0.45141270756721497], [0.023742595687508583, 0.6143496632575989, 0.5489403009414673], [0.30760011076927185, -0.9359124302864075, -0.5928635001182556], [1.8587363958358765, 2.023991346359253, -1.5955685377120972], [-0.986320436000824, 0.04830588772892952, -1.2351775169372559], [-2.0742523670196533, -1.1823655366897583, -0.6305589079856873], [0.9740670323371887, -0.10167992860078812, -0.7187415957450867], [1.8541232347488403, -0.20426592230796814, -0.6603204607963562], [-0.13893675804138184, 0.0577850304543972, 0.13535727560520172], [3.929462194442749, -1.380287528038025, 2.2463080883026123], [-1.6854413747787476, 0.8020443320274353, 0.7993564605712891], [-0.617267370223999, 0.8700428009033203, 0.8923419713973999], [0.3723224699497223, 0.7123811841011047, 1.8460736274719238], [0.6819753646850586, -0.227998748421669, 0.23777201771736145], [-1.1698169708251953, 0.61583012342453, 0.7435630559921265], [-0.4976997375488281, 0.36027222871780396, -2.2320902347564697], [-1.4685925245285034, -1.9623626470565796, 0.8844996094703674], [-0.1512276530265808, 0.5932861566543579, 1.6151474714279175], [2.492042303085327, 0.3689059913158417, 0.008581314235925674], [-0.41621172428131104, -0.6572444438934326, 0.14056478440761566], [0.15178249776363373, -0.2985950708389282, -0.03272448852658272], [-0.6552322506904602, -0.622990608215332, 0.2058841735124588], [-4.064204692840576, -0.6927744746208191, -2.8739852905273438], [-0.10242092609405518, 0.208006352186203, -1.5325030088424683], [-0.7877551317214966, -0.19266356527805328, -1.7378965616226196], [-0.8323123455047607, -1.3694379329681396, -0.6336030960083008], [-0.2705504894256592, 0.5733282566070557, 0.29320552945137024], [0.31515759229660034, -0.7033787369728088, 0.17197851836681366], [0.17698702216148376, 0.945746898651123, 1.9344125986099243], [1.269540786743164, 1.2928941249847412, 0.590056836605072], [-0.09134718030691147, 0.12699656188488007, 1.0227103233337402], [-1.4759129285812378, -0.6676815748214722, 1.9995983839035034], [-1.920849084854126, 0.32382580637931824, -0.6280016899108887], [0.5766470432281494, 0.07725085318088531, -1.4528887271881104], [1.0441291332244873, -2.1445844173431396, 0.26077723503112793], [-0.18954995274543762, 0.4300524890422821, 0.04849717766046524], [0.018919719383120537, 0.6245579719543457, 0.1476224660873413], [0.09702212363481522, 0.7140508890151978, -0.47868233919143677], [1.0917459726333618, 0.12696725130081177, 1.0327242612838745], [-0.645724356174469, -1.0325287580490112, 1.1177598237991333], [-0.7097422480583191, -0.7531877160072327, -0.7405080199241638], [0.04764305427670479, -0.9218160510063171, -0.749332070350647], [1.258149266242981, 0.8118906021118164, -0.18187469244003296], [0.05937037244439125, -0.8226609826087952, -0.8156778216362], [0.7065139412879944, 0.06083950027823448, -0.09555505216121674], [-0.313098669052124, 1.7030216455459595, 0.3976565897464752], [-0.44612908363342285, 0.7118479609489441, 1.2286324501037598], [0.46696582436561584, 0.6445662975311279, -0.4967736303806305], [-0.2546554207801819, 0.3174150288105011, 0.06592360138893127], [-1.5564147233963013, 2.3360941410064697, 0.04191463813185692], [-0.19484230875968933, 0.7103567123413086, -2.3636815547943115], [2.2315421104431152, -0.26094433665275574, -1.6013298034667969], [1.0761712789535522, -2.354916572570801, 2.032071828842163]], "hash": "13018761964938719428697121965173412627254167462568633544540315195878019665305725739827670390153451575386494139894985492266560450100193189471357124380526874", "id": "MD_1301876196493871942869712"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4436039410269454160574514 | 443603941026945416057451481476416450725173049512423181057886759064519603914246178446558212700549578243783057488262186193968861220393702695534073211037653 | 2025-04-17T18:26:41 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,499.273438 | [
[
-0.1358339488506317,
-0.5369666814804077,
0.081959567964077
],
[
-0.29921263456344604,
-0.03023103065788746,
0.02448050118982792
],
[
-0.21945497393608093,
-0.8086237907409668,
-0.2280779331922531
],
[
0.2721630930900574,
0.2977815568447113,
0.3763817250... | [] | null | null | null | null | null | null | 3.490937 | 1.244492 | null | CO_2758818612254541535863949 | 2758818612254541535863949424437393766812618114592598646346053627326146153883335671067917540780029327955547639175585197193706768163506677535681587225158125 | 5191728136246540096060350784784019260996645380613575255554259126805003419254479861125080659673430009283399833517306571858896885200091312780152809621391511 | [
[
12.326000213623047,
0,
0
],
[
0,
11.72599983215332,
0
],
[
0,
0,
12.1850004196167
]
] | [
[
0.7241349816322327,
1.0465999841690063,
1.718809962272644
],
[
3.4236600399017334,
4.736720085144043,
3.565079927444458
],
[
1.8891299962997437,
6.057740211486816,
6.0664801597595215
],
[
3.4850499629974365,
-0.19282199442386627,
4.799099922180176
],
... | [
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_163"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/9014/MD_8552569704576643626149014.json | null | {"dipole": [[-0.1358339488506317, -0.5369666814804077, 0.081959567964077], [-0.29921263456344604, -0.03023103065788746, 0.02448050118982792], [-0.21945497393608093, -0.8086237907409668, -0.2280779331922531], [0.2721630930900574, 0.2977815568447113, 0.3763817250728607], [-0.47920888662338257, -0.9977412819862366, 0.6261247992515564], [0.1657441109418869, 0.36497992277145386, 0.6512455344200134], [-1.334625244140625, -0.4949687123298645, -0.824955403804779], [0.11507846415042877, -0.04572604224085808, 0.07068785279989243], [0.051797445863485336, 0.09494158625602722, 0.6943886280059814], [-0.49772289395332336, 0.2842267155647278, -0.6187030673027039], [0.29404884576797485, 0.3291613757610321, 1.2462049722671509], [0.8488913774490356, -1.3557575941085815, 2.2464797496795654], [-0.37125444412231445, -0.24416327476501465, -1.1583621501922607], [2.157851219177246, 0.21670851111412048, -0.7809479236602783], [1.1877849102020264, 1.4309402704238892, -0.33654454350471497], [1.4782644510269165, 1.2244806289672852, -0.10794056951999664], [-0.3033927381038666, -0.6313271522521973, 0.2599585950374603], [0.16130690276622772, -0.10481873154640198, 0.05280377343297005], [0.04322589933872223, -1.535439133644104, -1.4969276189804077], [-0.2756803631782532, -1.4376287460327148, 0.3480764627456665], [-0.7852555513381958, 0.3197552561759949, -0.7478598356246948], [-0.47211316227912903, 0.64423668384552, -0.3913959562778473], [0.23058219254016876, 0.1262560784816742, -0.8479400277137756], [0.5721270442008972, -0.41117337346076965, 0.06476711481809616], [0.6295654773712158, -0.14922888576984406, 0.0682658776640892], [-1.130265235900879, 0.16833269596099854, -0.8565558195114136], [-0.41611814498901367, 0.4605714678764343, -0.3573715090751648], [-0.35944125056266785, -0.27969643473625183, 0.487419456243515], [-0.3529188632965088, 0.1947559267282486, -0.02484302781522274], [0.10645703971385956, -0.05587984248995781, 0.7500303983688354], [-0.17560017108917236, -0.1717301458120346, 1.0209665298461914], [-0.42494267225265503, -0.3232267498970032, 0.04858047887682915], [0.19123762845993042, -0.9438082575798035, 0.9214658737182617], [-0.25674882531166077, 0.36733710765838623, 2.114534378051758], [0.1699298620223999, -0.02950495108962059, -0.5361387729644775], [-0.33718886971473694, 0.4241805970668793, -0.08500375598669052], [1.3132047653198242, 0.4335481524467468, 0.042276136577129364], [1.2500025033950806, 1.7851976156234741, 0.2894424498081207], [0.1757739782333374, -0.2557491660118103, -0.09071469306945801], [-2.158681869506836, 0.06146273389458656, 1.4562193155288696], [-0.1936734914779663, 0.7744234800338745, -2.630957841873169], [-0.7275789976119995, 0.04611324891448021, 0.6945573091506958], [-0.7510130405426025, -0.03683876618742943, -0.6901334524154663], [-0.04621969163417816, 1.3636658191680908, -0.8194208741188049], [-0.09072960168123245, -0.2555270195007324, -1.3724019527435303], [0.6255350112915039, -0.9807884097099304, 0.8911952376365662], [0.23234494030475616, 0.2319464087486267, -0.1514158695936203], [-0.6451777219772339, -0.5016103982925415, 0.1311889886856079], [0.825334370136261, -0.28106528520584106, 0.0980089083313942], [0.7485854029655457, 0.23078478872776031, -2.736698627471924], [0.14010970294475555, 2.606337070465088, 2.318192958831787], [-0.6990217566490173, 0.5178983211517334, -0.5689008235931396], [-0.08713828772306442, -0.44044795632362366, -1.091571569442749], [-0.023734882473945618, -1.2013099193572998, -0.1426355540752411], [1.3859758377075195, -0.7405707836151123, 1.4012445211410522], [-1.087499976158142, 0.9723474979400635, 0.0035784614738076925], [-0.206544429063797, -1.961515188217163, 1.805816411972046], [0.31433945894241333, -0.945523202419281, -0.4047934412956238], [0.3322194516658783, 0.20235507190227509, -0.7516887187957764], [0.3640090823173523, -0.0004638270183932036, 0.17509829998016357], [1.1664652824401855, 1.7725282907485962, -0.22959230840206146], [-0.2725585401058197, -0.05985374003648758, 0.34107688069343567], [0.19173488020896912, 0.04045424982905388, 0.3627898693084717], [-2.124783754348755, 0.26142412424087524, -1.0848687887191772]], "hash": "8552569704576643626149014238121860542206654010170622358393233678060787647952723325979479371565141489706869340070266689595093503002067163707727815273463621", "id": "MD_8552569704576643626149014"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_4436514665940761706688555 | 4436514665940761706688555895053411475148148717994727840865844355694526975024439700072553136121013112901830818982095973620445262585151663367084686070856488 | 2025-04-16T17:47:31 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.243164 | [
[
-0.006654529366642237,
0.8214545845985413,
2.476973533630371
],
[
0.2311195433139801,
-0.7457932233810425,
0.20593251287937164
],
[
0.15815369784832,
-0.1902148425579071,
-0.12794889509677887
],
[
0.9317097067832947,
0.3858685791492462,
-0.03714010119438... | [] | null | null | null | null | null | null | 4.629248 | 1.45523 | null | CO_4315374046655599587085122 | 4315374046655599587085122662844168902384028095684248786352794870028617014874093747524081059895567349567615778588729996097998956267796969532366662321652238 | 3276798317818909875183698038721228803443392273534254474960566016239525139074234426641125887756192485619720999100604168868423449701970492491902826217073407 | [
[
12.29699993133545,
0,
0
],
[
0,
12.001999855041504,
0
],
[
0,
0,
11.84000015258789
]
] | [
[
1.1472300291061401,
1.465250015258789,
1.2026000022888184
],
[
3.902600049972534,
4.801790237426758,
1.5978699922561646
],
[
1.5084400177001953,
5.086870193481445,
4.773809909820557
],
[
3.9920599460601807,
1.801509976387024,
4.480169773101807
],
[
... | [
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_108"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0274/MD_1227027385220732264700274.json | null | {"dipole": [[-0.006654529366642237, 0.8214545845985413, 2.476973533630371], [0.2311195433139801, -0.7457932233810425, 0.20593251287937164], [0.15815369784832, -0.1902148425579071, -0.12794889509677887], [0.9317097067832947, 0.3858685791492462, -0.037140101194381714], [-1.0791876316070557, 0.7000393867492676, 3.886263132095337], [-0.4831267297267914, -0.1743660420179367, 0.06739684194326401], [0.1479032188653946, 0.1046505868434906, -0.17162010073661804], [-0.778457522392273, 0.08066990226507187, -0.0243997685611248], [0.26552706956863403, 2.231018304824829, 0.2630629241466522], [0.009902860969305038, -0.04358996823430061, 4.629032611846924], [-0.5380465388298035, -0.35355496406555176, 0.5275945067405701], [1.0484691858291626, -0.2188805788755417, -0.21886670589447021], [0.42306679487228394, 0.6049399375915527, 0.5246269106864929], [-1.1940933465957642, 0.021264566108584404, 0.6240679025650024], [-1.1072219610214233, 0.21903638541698456, 0.7332853078842163], [-0.0416858084499836, 0.1827956587076187, -0.7756421566009521], [-0.844944179058075, 0.5981486439704895, -0.24229612946510315], [-0.08988267928361893, -0.18075421452522278, 0.4699765741825104], [-0.3101470172405243, 0.05344603583216667, -0.4387844502925873], [0.028094958513975143, -0.4632917046546936, -0.7043244242668152], [0.22295115888118744, -1.3368054628372192, -0.6934620141983032], [-2.0249674320220947, -0.9985084533691406, -0.36709490418434143], [-0.22028440237045288, 0.11299946904182434, -0.27897343039512634], [0.13204826414585114, -0.1857159286737442, -0.5522482991218567], [-0.027484579011797905, -1.5912387371063232, 0.43354353308677673], [-0.699994683265686, 0.2205970585346222, 0.12443625181913376], [0.3759359121322632, 0.8902732729911804, -0.498240202665329], [-0.08499655872583389, -0.05184989422559738, -0.16942593455314636], [-0.2036786824464798, -0.42927446961402893, 0.24450162053108215], [-0.2062729150056839, -0.2650349736213684, -1.6537747383117676], [-0.4358672797679901, 1.275237798690796, -0.19210614264011383], [-0.024505184963345528, -0.6925646662712097, -0.002678575227037072], [-0.29826390743255615, -0.3482394814491272, 1.2714773416519165], [0.00785009190440178, -3.1382458209991455, 0.5492987036705017], [0.047638941556215286, -1.2045607566833496, -1.1306215524673462], [-0.11722790449857712, -0.38538986444473267, -0.5785439610481262], [2.442857027053833, 0.574924886226654, 0.10232733190059662], [0.7150391936302185, -1.5743789672851562, 0.5604063868522644], [-0.2864949405193329, -0.6685613989830017, 0.6092393398284912], [0.2685938775539398, 0.028023481369018555, 0.6401167511940002], [-0.1586632877588272, 0.617968738079071, -0.9212087988853455], [1.274951457977295, 0.2602311074733734, 1.1039139032363892], [0.3973398208618164, 0.6598504781723022, 0.14772427082061768], [-1.5318663120269775, 0.16397005319595337, -1.0023924112319946], [-1.6172254085540771, 0.17038185894489288, 1.327710509300232], [0.7427114844322205, 0.07610105723142624, -0.771453320980072], [1.234449863433838, -0.6510593891143799, -0.21962568163871765], [-0.011717031709849834, 0.8385946154594421, 1.9257290363311768], [1.347328543663025, -0.2731817662715912, -0.7932413816452026], [1.2435160875320435, -0.8501928448677063, 0.5335872173309326], [0.5184619426727295, 0.8829250335693359, -0.6447740793228149], [-0.23328493535518646, -0.2894841134548187, -1.8186780214309692], [-1.3072336912155151, 0.7728257775306702, 0.3084932863712311], [-0.05928603932261467, 0.5833853483200073, -0.1662043333053589], [0.008731980808079243, -0.5577206015586853, 0.4670228958129883], [0.27274829149246216, -0.4736424386501312, -3.3084769248962402], [0.9434545040130615, 1.5143637657165527, 2.0374743938446045], [0.16832652688026428, 1.8803819417953491, -0.016965167596936226], [0.7310798168182373, -0.5283817648887634, -4.459421634674072], [0.8087430596351624, 0.12890174984931946, -0.9152823686599731], [-0.346292108297348, 0.38754186034202576, -0.6701801419258118], [0.7491089105606079, 0.3521002233028412, -0.08321015536785126], [-0.7709715366363525, 1.226610541343689, 0.45427125692367554], [-0.757194995880127, -0.7570767402648926, -2.6000261306762695]], "hash": "12270273852207322647002745148958038947626851590481572291360790639805544191938989999415799150658420764973607793654905424892994178049128762681472899803029893", "id": "MD_1227027385220732264700274"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010264510586081680325014 | 10102645105860816803250142585720614882139235312044015619885153698040934239708078222410988553921784193690652887516798012300899224156505452286824504953108123 | 2025-04-16T21:29:37 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.297852 | [
[
-0.21091890335083008,
-1.24203622341156,
0.4503415822982788
],
[
0.19074910879135132,
-0.5300427079200745,
0.03317340090870857
],
[
0.11115393042564392,
-0.5440942645072937,
-0.26423895359039307
],
[
-0.6914102435112,
0.2726809084415436,
2.19286155700683... | [] | null | null | null | null | null | null | 3.854388 | 1.310078 | null | CO_5942461612866417839521892 | 594246161286641783952189296572233052498933149802654607238852650161528699866955090704446744651956399145778935477808367489264054988463736023272218742284013 | 8981400901287750534080067686928565724664109296706639445970765568932561833961030646556623764531850843934973834271407532993006959483751254531317044525841311 | [
[
12.41100025177002,
0,
0
],
[
0,
12.053999900817871,
0
],
[
0,
0,
11.998000144958496
]
] | [
[
0.7262700200080872,
1.999459981918335,
1.468309998512268
],
[
3.9551401138305664,
5.012330055236816,
0.9374709725379944
],
[
1.8862199783325195,
5.015689849853516,
4.651040077209473
],
[
4.657139778137207,
1.1715400218963623,
3.695039987564087
],
[
... | [
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_176"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/1235/MD_9047253241326613795791235.json | null | {"dipole": [[-0.21091890335083008, -1.24203622341156, 0.4503415822982788], [0.19074910879135132, -0.5300427079200745, 0.03317340090870857], [0.11115393042564392, -0.5440942645072937, -0.26423895359039307], [-0.6914102435112, 0.2726809084415436, 2.192861557006836], [1.4902628660202026, 1.0587679147720337, -1.0708253383636475], [-0.34992045164108276, -0.48460307717323303, -0.13643404841423035], [-0.7594781517982483, 0.44638463854789734, -0.7103145718574524], [-0.06858880817890167, 0.4227469563484192, -0.3167012929916382], [-0.06148793175816536, 0.3246629536151886, -0.11523838341236115], [-0.07606968283653259, 0.06742923706769943, 0.0855853408575058], [0.13002069294452667, 0.23657645285129547, -0.28374335169792175], [-0.2026055008172989, 0.02756376937031746, 0.21038050949573517], [1.124993920326233, -0.2524771988391876, 1.0580095052719116], [0.24722956120967865, 0.10997893661260605, 0.15946239233016968], [-0.3140160143375397, -0.5677838921546936, -0.3510892689228058], [-0.2548559606075287, 0.21143363416194916, 1.1268393993377686], [-0.2237636148929596, 0.6426194906234741, -0.34593987464904785], [0.7238693833351135, -0.2990882098674774, -0.36936572194099426], [-1.023655891418457, -0.4077882766723633, 1.8899813890457153], [-0.14017294347286224, 1.0974065065383911, 0.24129237234592438], [0.06291026622056961, 0.2334885597229004, 0.2322513461112976], [0.1484452188014984, 0.19179658591747284, 0.8068888187408447], [-0.6603662371635437, 0.18794918060302734, 0.289664089679718], [0.4556524455547333, -0.10473131388425827, 1.7190159559249878], [0.557306170463562, 0.00997947994619608, 1.0019372701644897], [-0.14876969158649445, 0.44642630219459534, 0.7037109136581421], [0.1926584094762802, 0.4326883852481842, 0.8247517943382263], [0.4488590657711029, -0.32244566082954407, -2.296344757080078], [3.6992297172546387, 0.7559048533439636, -0.7749942541122437], [0.6070055961608887, -0.4502541422843933, -0.24491402506828308], [-0.12120489031076431, 0.1749676764011383, 0.8543853163719177], [0.38473060727119446, 1.4709460735321045, 0.285587340593338], [-0.6373445987701416, 0.06171264499425888, -1.7366989850997925], [-0.664440929889679, 2.103296995162964, 0.03292503207921982], [-0.5909423232078552, 0.1832635998725891, 0.3255098760128021], [-0.0007024253718554974, -0.5370993614196777, 0.6683865189552307], [0.21606317162513733, 1.6373237371444702, -0.16338281333446503], [1.2227060794830322, 0.6182094216346741, -0.8429259061813354], [1.0024489164352417, -0.25773561000823975, -1.0566452741622925], [0.2696264386177063, 0.06386517733335495, 0.5578188300132751], [-0.6825039386749268, 0.2707546353340149, 3.1406354904174805], [-0.4933134615421295, -1.083136796951294, 0.6433177590370178], [-0.7969149947166443, -0.9317215085029602, -0.3859349191188812], [-0.15828430652618408, -0.11162855476140976, -1.641131043434143], [-0.008442988619208336, -0.11432667076587677, -1.7255115509033203], [1.3403300046920776, -1.000561237335205, -0.0034231666941195726], [1.6493148803710938, -0.9782142639160156, -0.5614132285118103], [-0.4417669475078583, -0.13841688632965088, 0.051002971827983856], [-0.17720094323158264, 0.2711434066295624, -0.6359618306159973], [-1.3143669366836548, 0.45776742696762085, -2.882436990737915], [1.6504908800125122, -0.27375563979148865, 2.3228302001953125], [-0.0967598706483841, 0.6119354367256165, -0.8740130662918091], [0.39220020174980164, 0.23789183795452118, -1.1792945861816406], [-0.2629703879356384, -0.8257349729537964, 0.7028712034225464], [0.11994042247533798, -2.9343855381011963, 0.24441471695899963], [0.023772934451699257, -0.7794901132583618, -0.012576808221638203], [-3.141751766204834, 0.3153730630874634, -0.3325819671154022], [-0.24502253532409668, -0.903609573841095, -0.1087278351187706], [-0.6632366180419922, -1.1287096738815308, -0.6134348511695862], [-0.8690015077590942, 0.4376562535762787, -0.11000773310661316], [-0.35622119903564453, -0.04087488353252411, 0.5027062296867371], [-0.8875283598899841, -0.3654910624027252, -0.5667781233787537], [0.01911255158483982, 0.0275704525411129, -0.3586452305316925], [-0.6839376091957092, 1.4895501136779785, -0.28702613711357117]], "hash": "9047253241326613795791235397018629558827135184249965748586012353730930092499314545303045005177709236249999562743865460176802255019858505106713909107432111", "id": "MD_9047253241326613795791235"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010322471485927488731908 | 10103224714859274887319084301120952399285462619930619992374244937861852163087234466463308367249097391843733102681763923550334533163496472945465730469662453 | 2025-04-16T20:22:06 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,497.124023 | [
[
-0.08608464896678925,
1.8076778650283813,
0.5686914920806885
],
[
-0.07773267477750778,
0.7095350027084351,
0.2529327869415283
],
[
0.6251153945922852,
-1.3197400569915771,
0.6299300193786621
],
[
-0.09956648200750351,
0.21652750670909882,
-0.31344267725... | [] | null | null | null | null | null | null | 6.811909 | 1.536016 | null | CO_3435810832806740375977611 | 3435810832806740375977611292487179253308155181319969595844161476181434361751180441758297330753719744611201688888990450531365991738287751306282488619351539 | 6880081382029565172832907805666626888090472959866715603433428233390664744069979821861206298940411157445432636765989581717074578496601018776431636519398974 | [
[
12.019000053405762,
0,
0
],
[
0,
11.70199966430664,
0
],
[
0,
0,
11.96500015258789
]
] | [
[
2.588740110397339,
10.363300323486328,
9.64861011505127
],
[
3.83174991607666,
4.25521993637085,
6.236579895019531
],
[
6.754670143127441,
9.902870178222656,
5.746870040893555
],
[
6.004759788513184,
4.251200199127197,
8.669179916381836
],
[
3.12... | [
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_79"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3310/MD_2085250076098609390503310.json | null | {"dipole": [[-0.08608464896678925, 1.8076778650283813, 0.5686914920806885], [-0.07773267477750778, 0.7095350027084351, 0.2529327869415283], [0.6251153945922852, -1.3197400569915771, 0.6299300193786621], [-0.09956648200750351, 0.21652750670909882, -0.3134426772594452], [-0.9893754124641418, 2.102123737335205, -3.2121002674102783], [0.3569282591342926, -0.2506116032600403, 1.251007318496704], [0.40510302782058716, 0.12340986728668213, -0.22057391703128815], [0.6203084588050842, 0.04289217293262482, 0.12246781587600708], [0.030827011913061142, 0.44089895486831665, -1.350862741470337], [-1.0150293111801147, 3.278186321258545, -0.996579110622406], [-1.0087682008743286, 0.8288640379905701, -0.9087420105934143], [-0.4460565745830536, 0.7975572347640991, -0.18844231963157654], [-0.11917372047901154, -1.7931140661239624, 0.7606362104415894], [0.19932888448238373, -0.15942999720573425, 1.9489285945892334], [-3.283904552459717, 0.6898969411849976, -5.655646800994873], [2.2369816303253174, -2.517756462097168, 5.921057224273682], [0.4888479709625244, 0.8750544190406799, -0.020901525393128395], [0.06974785774946213, 0.05420142412185669, -0.09589803218841553], [-0.20440784096717834, 0.44579020142555237, -0.47398698329925537], [-1.4333020448684692, -0.0962960422039032, 0.32856589555740356], [-0.43180444836616516, -0.6767477989196777, -0.7716739177703857], [-0.8312227129936218, 0.5853486657142639, -0.25843700766563416], [0.46975958347320557, 0.47655653953552246, -0.9246000647544861], [-0.15031851828098297, -0.3565487563610077, 0.08526857942342758], [-1.5560038089752197, -1.5481964349746704, 0.3644178807735443], [-0.2501600980758667, 1.05830717086792, -0.37748780846595764], [-1.055954098701477, -0.06811674684286118, 1.40383780002594], [0.886684000492096, -1.8866045475006104, 0.8714532852172852], [0.8536586761474609, -2.0966832637786865, -0.24783840775489807], [-0.3362385928630829, -0.2508743703365326, 0.7932912707328796], [-0.26270708441734314, -0.19419491291046143, 0.18528705835342407], [0.5431079864501953, -0.5555922389030457, 0.05806116759777069], [-0.6200163960456848, -1.827012062072754, 0.03686447814106941], [0.5378295183181763, -0.561758279800415, 0.51017165184021], [1.3401679992675781, -0.2945697605609894, 1.101772665977478], [1.0914939641952515, 1.034372329711914, -0.6321046948432922], [-0.36899033188819885, -0.7230831980705261, -0.26700493693351746], [0.385251522064209, 1.3430794477462769, -0.1459059864282608], [1.4592533111572266, -0.5325027108192444, 0.7878009080886841], [0.09682003408670425, 0.34596970677375793, -0.2739495038986206], [1.1909226179122925, -0.06570608168840408, -0.8338035941123962], [-0.04936980828642845, 2.13954496383667, -1.4323467016220093], [-0.577155590057373, -0.3707124590873718, -0.5731194615364075], [1.7860692739486694, -1.0468231439590454, -0.36129090189933777], [2.1913089752197266, -2.5391509532928467, 2.524365186691284], [-0.5581309795379639, -0.5335656404495239, 0.5372942090034485], [-0.009223575703799725, -0.7653557062149048, 0.5396056771278381], [-0.1846175491809845, -0.16037513315677643, -0.05641720071434975], [-0.7102106809616089, 0.2931895852088928, 0.20018146932125092], [-0.5695759654045105, 1.7928410768508911, 0.42426082491874695], [-0.11552172154188156, 0.24279338121414185, 1.3243639469146729], [1.755223274230957, -0.4713798761367798, -0.5140190720558167], [-0.1783430278301239, 0.23349010944366455, -0.6165798306465149], [-2.1132004261016846, 0.10194063931703568, 1.1106661558151245], [-0.5499769449234009, -0.37836045026779175, -0.6219956278800964], [0.07127200812101364, 0.8757048845291138, 0.27468225359916687], [-0.17588865756988525, 2.882120370864868, -1.508066177368164], [0.2796131372451782, 0.13266070187091827, -0.5196698307991028], [-1.0725438594818115, -0.433851033449173, -0.6760361194610596], [0.06911330670118332, -0.2994352877140045, -0.2949831783771515], [0.5363213419914246, -0.7435362935066223, 0.5472978949546814], [0.6643879413604736, 0.38330212235450745, 0.08845572173595428], [-0.2582513689994812, 0.05356841906905174, -0.20300504565238953], [0.506636917591095, -0.8696118593215942, -0.007247939705848694]], "hash": "2085250076098609390503310062687132512766565892644593622813685024344845646067356702689457500388275569875366768629367339555655496463610102400217589442460367", "id": "MD_2085250076098609390503310"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010594009407261922035342 | 10105940094072619220353421936335416861539477632950983206308482340388198733450421595026347282266498419935782226321690724997820648595581223042032791312336825 | 2025-04-16T19:57:32 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.250977 | [
[
-0.42500028014183044,
0.8387514352798462,
0.23205286264419556
],
[
-1.1471953392028809,
0.6877382397651672,
-0.005157632753252983
],
[
0.24369584023952484,
-0.06619356572628021,
0.2131233662366867
],
[
1.4141345024108887,
0.9635137319564819,
1.8850438594... | [] | null | null | null | null | null | null | 4.250158 | 1.43462 | null | CO_5129943706034369694611555 | 5129943706034369694611555122375003315284534801598519453865570688480574393654896591493467746552291992258442648486195708229332830617187408075470553277750188 | 11182341479717395200608266263112650192717770159074195591138104416655870541018399111693829486756516027617738345129851835569828904087148471797219266648855264 | [
[
12.22700023651123,
0,
0
],
[
0,
11.984999656677246,
0
],
[
0,
0,
11.848999977111816
]
] | [
[
7.370669841766357,
3.7182600498199463,
8.022040367126465
],
[
6.977970123291016,
11.282999992370605,
3.3225300312042236
],
[
3.195120096206665,
8.965270042419434,
6.73714017868042
],
[
10.626299858093262,
11.587300300598145,
10.07040023803711
],
[
... | [
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_49"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/3732/MD_1322357264098400668973732.json | null | {"dipole": [[-0.42500028014183044, 0.8387514352798462, 0.23205286264419556], [-1.1471953392028809, 0.6877382397651672, -0.005157632753252983], [0.24369584023952484, -0.06619356572628021, 0.2131233662366867], [1.4141345024108887, 0.9635137319564819, 1.8850438594818115], [0.238416850566864, 0.911969780921936, 0.4903690218925476], [0.1534254401922226, -0.5621131062507629, -1.0665574073791504], [1.0609245300292969, 0.5998064875602722, 0.4445982575416565], [0.1095547080039978, -0.19340969622135162, 0.007591439411044121], [-0.6381760835647583, 1.141086459159851, -1.1410560607910156], [-3.4921724796295166, -1.8433390855789185, 1.5718387365341187], [-0.09786441177129745, -0.09532930701971054, -0.628022313117981], [-0.46880775690078735, -0.03503025323152542, -0.3187638223171234], [-0.6390230059623718, 0.15892502665519714, -0.4008735418319702], [0.3918757140636444, 1.5775718688964844, -0.41360512375831604], [0.34106454253196716, 0.8414305448532104, -2.3526952266693115], [-0.2514132559299469, -0.26089343428611755, -0.04376480355858803], [0.01358725130558014, 0.04133151099085808, -0.14822563529014587], [-0.237239807844162, 0.13612346351146698, 0.8859363198280334], [0.9180391430854797, -2.815524101257324, 0.01025767344981432], [-0.16148996353149414, -0.722180187702179, -0.12408503890037537], [-1.0141197443008423, 0.33946070075035095, -0.6957919597625732], [-0.19080105423927307, 0.18321578204631805, -0.1846504509449005], [0.1565045863389969, -1.0143742561340332, 0.6965560913085938], [-0.1760033220052719, -1.4679595232009888, 0.7170683145523071], [0.2767540514469147, -0.08315461874008179, -0.0585244782269001], [1.7421737909317017, -0.8474026918411255, 0.16357718408107758], [-0.47874969244003296, -1.2464795112609863, -0.6885414123535156], [-0.061057016253471375, -0.42212679982185364, -0.06430535018444061], [0.46831461787223816, -0.12882357835769653, 0.8003566265106201], [-1.209372878074646, -0.13533207774162292, -0.13690918684005737], [-1.018642783164978, 0.056591007858514786, 0.1768811047077179], [-0.1433030068874359, -0.06289844214916229, 0.393346905708313], [0.795581579208374, -0.89345782995224, -0.4134354591369629], [0.2102658450603485, 1.5771018266677856, -0.23675642907619476], [-0.7564797401428223, 0.5977398157119751, 0.508031964302063], [-0.2529250681400299, 2.134258270263672, 0.46828171610832214], [1.0449631214141846, -0.2899608016014099, -0.6684019565582275], [1.756115436553955, 1.1498713493347168, 0.8715006113052368], [-2.5535030364990234, -2.022197723388672, 0.9310751557350159], [-0.4596417546272278, -1.1399540901184082, 0.40724578499794006], [0.5534448623657227, -0.24195726215839386, -0.5320630669593811], [-0.2454148828983307, 0.31330227851867676, -0.853304386138916], [0.8158748149871826, 0.7820447087287903, -0.16629689931869507], [-0.6034240126609802, 0.16387440264225006, 2.2039639949798584], [0.6147440671920776, 0.08627953380346298, -0.1751728504896164], [-1.1658611297607422, 1.0004743337631226, -0.3742981255054474], [-0.18510913848876953, -0.040439851582050323, -0.7338473200798035], [-0.5790818333625793, 0.7143146991729736, -2.119065284729004], [-0.5331419110298157, -0.4617803990840912, 1.5992287397384644], [0.13756173849105835, -0.17694692313671112, 0.3515098989009857], [2.066741704940796, -1.936344027519226, 1.2797300815582275], [2.3260498046875, 1.6146198511123657, -0.627410352230072], [0.8632283210754395, 0.7125688791275024, -0.37980079650878906], [-0.8758503794670105, 0.5670516490936279, 2.429140329360962], [0.07936841249465942, -0.778714120388031, -0.23183071613311768], [0.952206015586853, -0.2920886278152466, 0.2824001908302307], [-1.0457863807678223, -0.15682289004325867, 1.1016390323638916], [0.43662989139556885, 0.06305990368127823, -0.2265661209821701], [-0.06875798106193542, 0.7070677876472473, -1.5067477226257324], [1.8082408905029297, 0.3944617211818695, -0.8261021375656128], [0.15768833458423615, -1.570131540298462, -2.887345314025879], [-0.7709391117095947, -0.43743154406547546, -0.8837997317314148], [0.18622757494449615, -1.2785221338272095, 0.8561490774154663], [-0.38749611377716064, 2.66316294670105, 0.3354656994342804]], "hash": "13223572640984006689737327611118857177306363861677811900027047396583655188943095585593515115131467659695521380587980741410675871577726447576818075824002569", "id": "MD_1322357264098400668973732"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010526310918644691386792 | 10105263109186446913867922827805605367819606476383087731464659137724349152281694816189494581292935594875856322777499886937015191070186647314230718101873128 | 2025-04-16T16:07:22 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.160156 | [
[
-0.7976328134536743,
0.1324251890182495,
0.3252013623714447
],
[
-0.10972902923822403,
1.5768544673919678,
0.5973659753799438
],
[
0.5793106555938721,
-0.10072348266839981,
0.3922552168369293
],
[
1.063997507095337,
0.9414803981781006,
-0.615858376026153... | [] | null | null | null | null | null | null | 6.57358 | 1.769775 | null | CO_1099305263452597360485443 | 10993052634525973604854437456357741842894078287274192555099726847836282733339777389812614475734218607911218552529718216732107930946730103887116554744692252 | 7567558687559837179520348613418176185130627590359582554326034238491150407353848252298179041429352183076927170054024554232015444083730608206615405124340781 | [
[
11.722000122070312,
0,
0
],
[
0,
11.89799976348877,
0
],
[
0,
0,
11.864999771118164
]
] | [
[
9.704039573669434,
7.723680019378662,
10.668700218200684
],
[
6.591660022735596,
2.3831899166107178,
9.927330017089844
],
[
3.476249933242798,
8.33508014678955,
8.015609741210938
],
[
9.991640090942383,
10.834799766540527,
0.039381999522447586
],
[
... | [
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_19"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7087/MD_1124154342468123019587087.json | null | {"dipole": [[-0.7976328134536743, 0.1324251890182495, 0.3252013623714447], [-0.10972902923822403, 1.5768544673919678, 0.5973659753799438], [0.5793106555938721, -0.10072348266839981, 0.3922552168369293], [1.063997507095337, 0.9414803981781006, -0.6158583760261536], [0.7005464434623718, -0.6465795040130615, -0.3570172190666199], [0.42445364594459534, -0.8902172446250916, -1.6466424465179443], [-0.8047609329223633, 0.20875506103038788, -0.557908833026886], [0.49156150221824646, 1.195478081703186, 2.1044762134552], [-1.468300461769104, -0.08988113701343536, 0.1985323578119278], [0.6873360872268677, -0.08651453256607056, -0.35508066415786743], [0.2975445091724396, 0.4733421504497528, -0.23608742654323578], [1.0353667736053467, -0.018265631049871445, -1.0248658657073975], [1.2552218437194824, -0.5941659808158875, -0.5606434345245361], [0.7623593211174011, -1.3547332286834717, 0.16197744011878967], [0.19016753137111664, 0.2106042057275772, 0.43885695934295654], [-0.728426456451416, -1.4999589920043945, -1.1688445806503296], [-0.7278587222099304, 0.8499043583869934, -0.3810158967971802], [-0.612565815448761, -0.11170414835214615, 0.0012423570733517408], [-0.5991503596305847, 0.49186694622039795, 0.33718886971473694], [1.1704437732696533, 0.4680919647216797, -0.04172232002019882], [-2.152137279510498, -2.0313637256622314, 3.0137670040130615], [-1.4068448543548584, 1.3321502208709717, 1.9350379705429077], [-1.5863885879516602, 0.0753132700920105, 1.100220799446106], [0.6534541249275208, -0.9963513016700745, 0.46866685152053833], [0.7335789203643799, 0.9199710488319397, 0.2252214401960373], [-0.9893317222595215, 0.6660139560699463, -0.13198964297771454], [0.8820488452911377, -2.112818956375122, -1.7320477962493896], [1.2879494428634644, 0.02902158349752426, 1.1473342180252075], [-1.392609715461731, -0.8045341968536377, 0.5848719477653503], [0.3025231957435608, 0.23675334453582764, 0.455228716135025], [-2.885345935821533, -1.539034128189087, 2.285524606704712], [-2.394899845123291, 0.6024547219276428, -1.1987043619155884], [6.14387321472168, 0.8204590678215027, 2.188977003097534], [0.04923611134290695, 0.6467970013618469, -0.14426562190055847], [1.135543704032898, 0.9831482172012329, -1.3040891885757446], [1.086236596107483, 0.20505884289741516, 0.28986823558807373], [-0.6363053321838379, 0.13274244964122772, 0.3250918388366699], [-0.3365229368209839, 0.9132471084594727, 0.9824879169464111], [-0.8758205771446228, -0.728410005569458, -0.3964574337005615], [0.9275830388069153, -2.373570442199707, -0.2641695439815521], [1.0376380681991577, 0.5576388239860535, 1.028191328048706], [1.3118966817855835, -0.21250475943088531, -0.9823310971260071], [0.5077913403511047, -0.4807314872741699, 1.1410658359527588], [2.9683690071105957, 1.149577260017395, -2.5789480209350586], [-2.160032033920288, 0.7080782055854797, 2.6371726989746094], [-0.8843684792518616, -0.24668140709400177, -0.3700408935546875], [0.355089396238327, 0.1288328319787979, -2.6545910835266113], [-1.690937876701355, 0.9182201027870178, 1.02720046043396], [-1.941994309425354, 0.9551391005516052, 1.4921592473983765], [-0.28800880908966064, 0.1849846988916397, -2.83859920501709], [-0.6470972895622253, -0.1002267450094223, 0.07714440673589706], [-1.101965069770813, 1.7622058391571045, 0.3589933514595032], [1.1550953388214111, -0.3955611288547516, 0.13378067314624786], [-0.46886688470840454, -0.04839073121547699, 0.7316501140594482], [0.2177307903766632, 0.29590877890586853, 0.03441987186670303], [0.11522296071052551, -1.282684326171875, -1.3618239164352417], [-0.6202719807624817, -0.2630007266998291, 0.3259994387626648], [0.2393367886543274, -0.0446682907640934, -0.0007528190035372972], [1.9777228832244873, 0.022656047716736794, -0.7218557000160217], [1.3885124921798706, -1.4542529582977295, -0.04276875779032707], [1.348351240158081, 0.2813974618911743, 0.3782411515712738], [-0.37041985988616943, -1.3252021074295044, 0.44891873002052307], [-0.6745186448097229, -0.6046725511550903, -1.277725100517273], [-3.1305012702941895, 1.3614094257354736, -4.427567481994629]], "hash": "11241543424681230195870878421096592034707808732071649104908919480356405464428347703015548089918747533194427795332120378240425667468633105378178888417388724", "id": "MD_1124154342468123019587087"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010702325775582897295054 | 10107023257755828972950543643905646749819899302364420149446996675449804049642643139765801854102669062172169143456420819538705805689635878527789467667750608 | 2025-04-16T21:43:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,491.137695 | [
[
-1.0765960216522217,
0.6869817972183228,
2.039036989212036
],
[
-1.3117871284484863,
1.006408929824829,
2.315139055252075
],
[
1.6057665348052979,
0.13326336443424225,
0.17402562499046326
],
[
-0.04459424316883087,
0.42156681418418884,
-0.508822321891784... | [] | null | null | null | null | null | null | 7.40918 | 1.788646 | null | CO_4294615960504761490420921 | 4294615960504761490420921190341375769443532679093244695337245757680049951271104574588101402804318409670809893579337860886498001115029112123727426505216419 | 7870396860970702673146136497251265698581009699360963254223972731734526580946054704590424435292665451634720732088594754435929205148694749247340663470807123 | [
[
12.145000457763672,
0,
0
],
[
0,
12.043000221252441,
0
],
[
0,
0,
12.15999984741211
]
] | [
[
0.3268580138683319,
8.756589889526367,
2.0729498863220215
],
[
9.69773006439209,
3.288219928741455,
0.9282299876213074
],
[
6.618559837341309,
3.2641799449920654,
0.14345799386501312
],
[
3.0832600593566895,
10.506699562072754,
2.3651199340820312
],
... | [
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.025_set.000_30"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7247/MD_2875469510870430031187247.json | null | {"dipole": [[-1.0765960216522217, 0.6869817972183228, 2.039036989212036], [-1.3117871284484863, 1.006408929824829, 2.315139055252075], [1.6057665348052979, 0.13326336443424225, 0.17402562499046326], [-0.04459424316883087, 0.42156681418418884, -0.5088223218917847], [-0.8617237210273743, 0.16749246418476105, -0.560147762298584], [0.5700238347053528, -0.726138174533844, 0.5095736384391785], [-0.2542630732059479, -0.421617716550827, 1.1616789102554321], [0.6538366675376892, 0.5835658311843872, -0.7338956594467163], [1.0070980787277222, 0.356258749961853, 0.5429167151451111], [2.9539291858673096, -1.319012999534607, 0.7340956926345825], [-0.8316433429718018, 0.28088632225990295, 0.3162703812122345], [0.04333079978823662, -0.32399654388427734, -0.2788582444190979], [0.6678327322006226, 0.6748271584510803, -0.08810759335756302], [-2.9232265949249268, -1.7528655529022217, -0.8917629718780518], [3.994271993637085, 2.3906142711639404, 2.8612093925476074], [-0.22720375657081604, -0.4426652789115906, 0.016338331624865532], [2.560532808303833, 4.769216537475586, -5.059070110321045], [1.970318078994751, -2.3213658332824707, 0.5060321688652039], [-2.7884252071380615, 0.79465651512146, -0.9325190782546997], [2.466373920440674, 2.636131525039673, 0.34547191858291626], [-0.06383328884840012, -0.12758894264698029, 0.14953330159187317], [0.30508556962013245, -0.10323596000671387, 0.2547135353088379], [0.913547933101654, 0.9625161290168762, -0.486192524433136], [0.22652550041675568, 1.8435277938842773, -0.7955394387245178], [0.6715803742408752, -4.928920269012451, -0.4157401919364929], [-0.08024207502603531, -1.113081932067871, -0.29309651255607605], [-2.7492239475250244, -0.6413534283638, -2.616002321243286], [-2.189878463745117, -0.732704758644104, -0.16121074557304382], [0.47093918919563293, -0.738602876663208, -0.29101595282554626], [-1.0745246410369873, -1.9592392444610596, -1.0773133039474487], [-0.2488025724887848, -0.29278385639190674, 0.4162595570087433], [0.2707968056201935, -0.17328155040740967, -0.7203109860420227], [0.538801908493042, -0.9550434947013855, 0.23741000890731812], [0.5313302874565125, 0.3131675720214844, 0.23183122277259827], [-0.308480441570282, -0.12482654303312302, 0.15764102339744568], [0.7984535098075867, -0.9313692450523376, 0.2684812843799591], [-0.07441235333681107, 0.40487366914749146, 1.480311632156372], [0.26718851923942566, 1.0024397373199463, -0.8841391205787659], [0.2197784185409546, -0.6492056250572205, -0.5461413860321045], [1.3647302389144897, 1.558536410331726, 0.4352867305278778], [0.5288938879966736, -0.7804275155067444, 0.22843274474143982], [-0.19274942576885223, 0.5180901288986206, -0.08286665380001068], [0.5368977785110474, 1.1892473697662354, 0.6235233545303345], [-0.7617838978767395, -0.31910115480422974, 0.2860264778137207], [-0.8727702498435974, 0.4383623003959656, 0.15407130122184753], [0.6790072321891785, 0.30933815240859985, -0.4708975553512573], [0.02008545771241188, -0.07797332853078842, 0.020289603620767593], [1.2299201488494873, 0.3332689702510834, 0.4742394685745239], [0.18504692614078522, -0.43887650966644287, 0.022821111604571342], [-0.10620352625846863, 1.304150938987732, 1.317030668258667], [-0.33337798714637756, 0.08610522001981735, -0.0537165142595768], [0.7685099244117737, 0.26996633410453796, -0.12691685557365417], [0.11644937843084335, -0.0790809616446495, -0.15894250571727753], [-1.103277325630188, 0.370271772146225, -1.8951324224472046], [0.279680997133255, 0.2003907561302185, -0.3837294280529022], [-0.14624640345573425, 0.017549321055412292, -0.029296178370714188], [-0.03774585202336311, -1.3246595859527588, -0.4869977831840515], [1.1773744821548462, 1.411309838294983, -0.9566828012466431], [-0.6536515355110168, -4.187345027923584, 1.5620027780532837], [-3.1523935794830322, 0.03458133712410927, -1.953626036643982], [-0.3340732157230377, 0.3638218939304352, 0.014405891299247742], [-2.5618040561676025, -3.610614061355591, 2.9853649139404297], [-1.700473666191101, -0.6895384788513184, 1.6686335802078247], [-1.5288761854171753, 4.4531145095825195, -0.5698660016059875]], "hash": "287546951087043003118724783047441989240184378652500794606055622231284813760939491207739498242088869592151144033900118919061731002638625912723980538930738", "id": "MD_2875469510870430031187247"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010764634104028450373113 | 10107646341040284503731131756595177075269602147706610732020859646520278119069856648151672068280053410925455514587612255130757410534456717440296633122127526 | 2025-04-16T15:18:29 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,513.80957 | [
[
0.5557763576507568,
-0.7019980549812317,
-0.42141202092170715
],
[
1.5752506256103516,
1.0080899000167847,
-0.27063998579978943
],
[
-0.2332381308078766,
-0.4828290045261383,
0.4398725628852844
],
[
0.345907986164093,
-0.24215780198574066,
-0.14808730781... | [] | null | null | null | null | null | null | 4.029358 | 1.332258 | null | CO_3031161050365724629485232 | 3031161050365724629485232507783250329184160813960818316409659142611138687329132229780228279034081415849284204236882979187222570131282576969739832034369911 | 6543462654238954904635112485677597103316887310121520904135537200835499889780556212751367977621793875269846208683831986834915583604776190725838154945734778 | [
[
12.112000465393066,
0,
0
],
[
0,
12.12600040435791,
0
],
[
0,
0,
11.812000274658203
]
] | [
[
0.72884601354599,
2.259310007095337,
1.919950008392334
],
[
3.552309989929199,
4.582520008087158,
1.550379991531372
],
[
1.6907600164413452,
5.143060207366943,
4.3260498046875
],
[
4.188590049743652,
1.9146000146865845,
4.358479976654053
],
[
6.3... | [
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_169"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/2155/MD_3898844225077626474472155.json | null | {"dipole": [[0.5557763576507568, -0.7019980549812317, -0.42141202092170715], [1.5752506256103516, 1.0080899000167847, -0.27063998579978943], [-0.2332381308078766, -0.4828290045261383, 0.4398725628852844], [0.345907986164093, -0.24215780198574066, -0.1480873078107834], [0.2166205793619156, 0.5496956706047058, -0.3558977544307709], [-0.37678951025009155, -0.7733533978462219, 1.801241397857666], [-0.35548996925354004, 1.3705229759216309, -0.11983706057071686], [0.3019925355911255, 0.5222013592720032, 0.5752452611923218], [1.0886565446853638, 2.0106987953186035, 0.6046982407569885], [-0.3444727957248688, 0.24749387800693512, -0.11563639342784882], [-0.3529883027076721, 0.5139670968055725, -0.4858608543872833], [-0.4156491756439209, -0.22922927141189575, 0.36430835723876953], [-0.11127734184265137, -0.2738754451274872, 1.2605090141296387], [0.4770393967628479, 0.9517524838447571, -0.00013215470244176686], [1.1377923488616943, 1.0331828594207764, -0.4417535662651062], [0.09675627201795578, 0.5539267063140869, 1.1475893259048462], [0.5584554076194763, -0.5332282781600952, 0.19550514221191406], [0.03454534336924553, -0.26374685764312744, -0.5976554751396179], [-0.4116140902042389, -0.8587427735328674, 1.706289529800415], [1.1186555624008179, 0.49380967020988464, 0.1191500648856163], [-1.595078468322754, -0.7033587098121643, -0.2115740180015564], [0.5520893931388855, 2.8359267711639404, 0.06849058717489243], [-0.2784977853298187, -0.11709215492010117, 0.038186024874448776], [-0.23127073049545288, -0.251091867685318, 0.18651965260505676], [-0.24888330698013306, 0.5952432751655579, -0.6032445430755615], [-0.264375239610672, 0.28971293568611145, 0.5099896192550659], [-0.20061957836151123, 0.09939267486333847, 0.26794546842575073], [-0.023758022114634514, -0.1475098431110382, -3.3541171550750732], [0.27793213725090027, 0.5058491230010986, -0.08715525269508362], [0.23092259466648102, -0.5131021738052368, 0.20005908608436584], [0.2472233921289444, 1.1207300424575806, 0.2689127027988434], [0.8392301797866821, 1.2364106178283691, -0.3589964509010315], [0.9471805095672607, -2.191699266433716, 0.3631148338317871], [-1.0629490613937378, -1.4797706604003906, 0.4783341884613037], [0.24596458673477173, 0.00658253813162446, 0.8712851405143738], [-0.6904029250144958, 0.45128363370895386, 0.8340257406234741], [-1.0649725198745728, -0.060767509043216705, 0.8215487003326416], [0.6634752154350281, -0.6872127056121826, 0.7483195662498474], [-0.41575098037719727, -0.9109907150268555, -0.27017974853515625], [0.2560386657714844, -1.7013580799102783, 0.3635694086551666], [-0.03395707532763481, 0.777946412563324, 3.953399658203125], [-0.10369464755058289, -0.27094438672065735, 0.5162559151649475], [-0.5760988593101501, 0.12976562976837158, -0.3889760375022888], [0.13086657226085663, -1.7634543180465698, 0.2675114572048187], [-1.6588891744613647, 0.08572675287723541, -1.180625319480896], [0.5319756269454956, -0.12474478036165237, 0.3831463158130646], [0.2878530025482178, -0.3485690951347351, -1.07917320728302], [-0.06447246670722961, -0.5889399647712708, -0.5431213974952698], [-0.4708610475063324, 0.6321041584014893, -0.7331958413124084], [-0.9207120537757874, 0.1333610713481903, -3.1911914348602295], [1.3199899196624756, -0.5107028484344482, 1.4400805234909058], [-1.2497273683547974, 1.706214427947998, 0.10510875284671783], [1.0546047687530518, -2.55938982963562, -0.5778148174285889], [-0.1625276654958725, 0.3671838641166687, -0.5260553956031799], [0.11564718931913376, -1.3937296867370605, -1.6059588193893433], [0.9825748205184937, -0.940550684928894, 0.257114440202713], [-0.1034431904554367, 0.6834835410118103, -0.4553706645965576], [0.3836055099964142, -1.0312011241912842, -1.3275361061096191], [-0.19950629770755768, 0.13795922696590424, -0.06693609803915024], [-0.9930577278137207, 0.8599090576171875, -1.5563664436340332], [0.37946757674217224, -0.14113350212574005, 0.3324086666107178], [-0.8325252532958984, 0.06842631101608276, -0.2558988034725189], [-0.9688425660133362, -0.05875999107956886, 0.7285889387130737], [0.06230554357171059, 0.8776059746742249, -0.8885542154312134]], "hash": "3898844225077626474472155131489781839230591329751390661395356463082268606962765317469751748055590502468999825328984478037341828435865461417572563370623809", "id": "MD_3898844225077626474472155"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010860482284393365931525 | 10108604822843933659315257527197487316374074037103239484401372061392616187485027867390316295096634340157027396583360224621329100269044445108339807447850431 | 2025-04-16T20:15:53 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,500.388672 | [
[
-0.11051938682794571,
0.1846679449081421,
-0.15146780014038086
],
[
1.0879591703414917,
0.13697706162929535,
-0.30619215965270996
],
[
0.555084228515625,
-0.14042234420776367,
0.40321582555770874
],
[
-0.05221550539135933,
0.36829304695129395,
1.06575667... | [] | null | null | null | null | null | null | 5.33127 | 1.296675 | null | CO_1046766531818101853868623 | 10467665318181018538686237060717601738149167826768354819126433049744721787591447468664275288451110880836295970408053758525030166779461560403405862325826972 | 7182457403933286787584772131205104151015071712379832068528909174307618464985603788248694255352155621442352984114597830180163973896205375237951290017319668 | [
[
11.871000289916992,
0,
0
],
[
0,
12.338000297546387,
0
],
[
0,
0,
12.295000076293945
]
] | [
[
5.627470016479492,
10.246199607849121,
1.2958500385284424
],
[
4.602680206298828,
2.1608400344848633,
9.44944953918457
],
[
0.89239501953125,
11.742799758911133,
12.00510025024414
],
[
2.9627599716186523,
5.97061014175415,
11.358400344848633
],
[
... | [
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_127"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7900/MD_2184437796643400000637900.json | null | {"dipole": [[-0.11051938682794571, 0.1846679449081421, -0.15146780014038086], [1.0879591703414917, 0.13697706162929535, -0.30619215965270996], [0.555084228515625, -0.14042234420776367, 0.40321582555770874], [-0.05221550539135933, 0.36829304695129395, 1.0657566785812378], [-0.8907473683357239, 0.19460782408714294, -0.6129756569862366], [0.31103765964508057, -0.39244958758354187, -0.047314468771219254], [0.08503974974155426, 0.3804389238357544, 0.3700995147228241], [0.4925961196422577, 0.03268180787563324, -0.24638213217258453], [-0.6281616687774658, -0.32558754086494446, 1.1333242654800415], [0.7846795916557312, 0.27652111649513245, -0.9973792433738708], [1.0154669284820557, 1.399888515472412, 0.3060116767883301], [-0.37302079796791077, 0.04940991848707199, -0.33201324939727783], [-1.2552109956741333, -1.8280856609344482, 0.7165705561637878], [2.5690293312072754, 0.4526447653770447, -1.1020499467849731], [2.2120795249938965, -0.9936079382896423, 1.1584429740905762], [0.03326801955699921, -0.6336442828178406, -0.08694802224636078], [0.12851761281490326, 1.1229333877563477, -1.0384479761123657], [-0.5952052474021912, -0.10486398637294769, -0.07592210173606873], [-0.22588683664798737, 0.13111083209514618, -0.19867479801177979], [-0.15767444670200348, -0.5631893277168274, 0.8301001787185669], [0.20834574103355408, 0.620017945766449, -2.297680139541626], [-0.13930751383304596, 0.1887698769569397, -0.20319324731826782], [0.09615925699472427, 0.6334622502326965, -0.5696978569030762], [1.8186101913452148, -1.0385446548461914, 2.8457534313201904], [-0.26214659214019775, -0.6651006937026978, -0.2350877821445465], [-0.5404335260391235, -0.9309969544410706, -0.7842245101928711], [0.014766359701752663, 2.3298957347869873, 1.8273195028305054], [0.43268632888793945, 0.29912060499191284, -0.5642892718315125], [-0.20644518733024597, -0.9779005646705627, 0.3619069457054138], [0.07033663988113403, 3.5227558612823486, -1.0487066507339478], [-1.059687852859497, -1.0304467678070068, -0.17535078525543213], [-1.7968437671661377, -0.6568900942802429, -1.734617829322815], [-0.030926257371902466, 0.31809842586517334, -0.048894669860601425], [-0.25075507164001465, -0.07082515209913254, -0.2983461916446686], [-0.11569090187549591, -0.44195154309272766, 0.322965532541275], [0.397047221660614, -0.21287396550178528, 0.1419711709022522], [0.7738603949546814, -0.5212664604187012, 0.09997117519378662], [0.1841866374015808, 0.037011031061410904, -0.09421396255493164], [0.3323778212070465, -0.7648553848266602, 1.9950469732284546], [0.6154948472976685, 1.223300576210022, 0.25964388251304626], [-0.04591784626245499, 0.9336868524551392, 0.16975297033786774], [-0.14532285928726196, -0.8565352559089661, -0.6826865077018738], [-0.8503363132476807, 0.33337488770484924, 0.1233651265501976], [-0.13212692737579346, -2.876178503036499, -1.1253631114959717], [-0.48536205291748047, -0.6179050207138062, 0.26465290784835815], [0.333910197019577, 0.4766722321510315, 0.2756675183773041], [-0.3495800495147705, 0.1699216365814209, -0.1553383469581604], [-0.8372519612312317, 1.1848348379135132, 0.042391832917928696], [0.02681763470172882, 0.44163787364959717, 1.7352796792984009], [1.633986473083496, 0.7942178845405579, 0.6045357584953308], [0.21592020988464355, -0.16544277966022491, -1.3088350296020508], [0.08851073682308197, 0.727276623249054, 0.11259837448596954], [1.0813792943954468, 0.5140560865402222, 0.05041676014661789], [0.18695314228534698, 0.8706325888633728, -1.4405310153961182], [-0.3742065727710724, -0.45385420322418213, -0.21661441028118134], [-0.87087482213974, -1.4298536777496338, 1.586255431175232], [-0.22698624432086945, 0.41494929790496826, 0.04113250970840454], [-0.5484718680381775, 0.4554714262485504, -0.2665277421474457], [-0.15926338732242584, 0.28415369987487793, -0.4264601469039917], [-4.123560905456543, -3.3649744987487793, 0.30924302339553833], [-0.3858572840690613, -0.23872950673103333, 0.4134472608566284], [0.370136022567749, 0.8978729248046875, -1.0278452634811401], [-0.7717279195785522, -0.47792232036590576, 0.062258750200271606], [0.842492938041687, 0.37317967414855957, 0.27107396721839905]], "hash": "2184437796643400000637900237874419561758859751489341394971198313362900009305998982288814582218446824058266069939216628496259015311506577075766235686941370", "id": "MD_2184437796643400000637900"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1010946652406498388263635 | 10109466524064983882636358404546364593621167046753339861570573811355376759140229740771716488250595799949007666237082670662920967695176825780958400848255172 | 2025-04-16T20:28:37 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,511.102539 | [
[
0.9706572890281677,
-0.12276194989681244,
-0.19227789342403412
],
[
1.219962239265442,
-0.7447081804275513,
3.2596523761749268
],
[
-0.673329770565033,
-0.2163943201303482,
-1.2432399988174438
],
[
-0.7151548862457275,
0.04298678785562515,
-0.39926198124... | [] | null | null | null | null | null | null | 4.069681 | 1.360223 | null | CO_4390794262703769986388890 | 4390794262703769986388890723504650325817241986205427688991057253502662364297585413287585076667960273508103593386046687484182772323355022598649287423262419 | 4704254018217114265461567442244011943096039594616378390614670243257725010192360031761924088969759122080763610340210133655223344812042856094570005291911213 | [
[
11.758000373840332,
0,
0
],
[
0,
12.322999954223633,
0
],
[
0,
0,
12.192999839782715
]
] | [
[
2.2316300868988037,
0.9086620211601257,
1.8616199493408203
],
[
4.491109848022461,
4.758810043334961,
1.2534099817276
],
[
1.584820032119751,
4.278759956359863,
4.628300189971924
],
[
4.9965901374816895,
1.1009000539779663,
5.368659973144531
],
[
... | [
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_38"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7517/MD_1194052188268104714767517.json | null | {"dipole": [[0.9706572890281677, -0.12276194989681244, -0.19227789342403412], [1.219962239265442, -0.7447081804275513, 3.2596523761749268], [-0.673329770565033, -0.2163943201303482, -1.2432399988174438], [-0.7151548862457275, 0.04298678785562515, -0.3992619812488556], [-0.8053944706916809, 0.7776255011558533, -0.33180806040763855], [-0.36359357833862305, 0.28568708896636963, 0.36193007230758667], [-0.3523373007774353, 1.150014877319336, 2.8576865196228027], [0.3664413392543793, 0.06637559831142426, -0.1791369915008545], [0.4257494807243347, 0.13852332532405853, 0.7956967949867249], [-0.6728062629699707, 0.5679351091384888, -0.02132113091647625], [0.25087693333625793, -0.6025416254997253, -0.2288929671049118], [-0.41092243790626526, -0.5231665372848511, -1.0365978479385376], [-0.688759982585907, -0.9595510959625244, 0.000750762119423598], [0.413923442363739, -0.5130703449249268, 0.42240241169929504], [-0.6293423175811768, -0.00575052946805954, -0.11759351938962936], [0.47854864597320557, -0.9665403962135315, -0.5899385809898376], [-0.011709317564964294, 0.17550092935562134, 1.2607085704803467], [0.782381534576416, -1.4829038381576538, -0.37994372844696045], [2.848958730697632, 0.5771658420562744, -1.2865748405456543], [-0.5388466715812683, -0.26634880900382996, -0.21079909801483154], [-0.45751187205314636, -0.02330910786986351, -0.17060555517673492], [-1.384829044342041, 0.012464193627238274, 0.15004906058311462], [-1.130009651184082, -0.19371256232261658, -0.1681172400712967], [2.6386475563049316, -0.7514177560806274, -0.5553603172302246], [1.9750093221664429, -0.008666160516440868, -0.8189426064491272], [0.6002739071846008, 0.21264514327049255, 0.4485716223716736], [0.4066713750362396, -0.8432385325431824, -0.4556601643562317], [0.5414532423019409, -0.10921429097652435, 0.14081932604312897], [-0.22450770437717438, -0.31136777997016907, 0.24190841615200043], [-1.9488545656204224, 0.2468552142381668, 0.355709046125412], [0.43499618768692017, 0.03515829145908356, -0.3781239092350006], [-1.0755531787872314, 2.637997627258301, -0.37747135758399963], [-0.6184948086738586, -0.584001898765564, -0.8472391963005066], [-0.5814364552497864, 0.23654355108737946, 1.4272949695587158], [1.2196305990219116, 0.3777948021888733, 0.22390399873256683], [-0.31567901372909546, 0.33084389567375183, -0.35418900847435], [-0.9737513065338135, 0.6956129670143127, 0.4517402648925781], [0.42100271582603455, 0.3057509660720825, -2.972463607788086], [-0.3230164349079132, -0.4725949764251709, 0.11352448910474777], [1.0963420867919922, -1.5107940435409546, 1.1544818878173828], [-0.4136678874492645, 0.3318430185317993, 0.5700470209121704], [0.14596666395664215, -0.2457187920808792, 0.6822458505630493], [0.2647845447063446, 0.04881547763943672, 0.17579197883605957], [0.8572232723236084, 0.3796958923339844, 0.8437290787696838], [0.7902054190635681, -0.6283472776412964, -0.3809973895549774], [-0.029370225965976715, 0.7279641628265381, 0.23952603340148926], [-0.6238514184951782, 1.2624213695526123, 0.01579120196402073], [-0.040258847177028656, -0.03544677048921585, -0.3847085237503052], [0.0602913424372673, 0.19795025885105133, 0.07693357765674591], [0.7561773657798767, 0.2567092180252075, 0.7345831990242004], [1.262873888015747, 0.6051080822944641, -3.82116436958313], [0.1556062549352646, 0.557709813117981, -0.4327547252178192], [0.41678404808044434, -0.522511899471283, 0.19479037821292877], [0.017080865800380707, -0.4763791263103485, 0.4477139115333557], [-2.941119909286499, -2.5506768226623535, 0.6670968532562256], [-2.451723337173462, 0.21792979538440704, 0.02268381416797638], [0.5650487542152405, 0.8924900889396667, 0.059494297951459885], [2.3666114807128906, 0.6549906134605408, -0.35571932792663574], [1.6268861293792725, -0.2670615017414093, 0.005241964943706989], [-0.014882059767842293, 0.6582533121109009, -0.3164374828338623], [-2.4620180130004883, -0.16738498210906982, 0.8396148085594177], [-0.8197093605995178, 0.7938923835754395, 0.820247232913971], [-1.5663299560546875, -0.16483907401561737, -1.0349971055984497], [-0.11817716062068939, -0.18753215670585632, -0.019899824634194374]], "hash": "11940521882681047147675176206531183534961394472971619989769088471523962650171176735316742603832907314147971160333600070531553946070003866160097323876805087", "id": "MD_1194052188268104714767517"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011075727173086016450538 | 10110757271730860164505383222973890418905953316792025320653763946594627923023719477285263852588346861615571635852278933967838796290659182302588746398903447 | 2025-04-17T18:06:06 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.108398 | [
[
-0.02541741169989109,
-0.8477718830108643,
0.4356168806552887
],
[
1.284961223602295,
1.1874958276748657,
1.068426489830017
],
[
0.9646660685539246,
-0.26226434111595154,
0.39011862874031067
],
[
-1.2705954313278198,
-0.32480230927467346,
0.7503687143325... | [] | null | null | null | null | null | null | 4.578737 | 1.34727 | null | CO_4004047435601689731584415 | 4004047435601689731584415027281526157237402623981684524238139615276102225032825537736808315999874861131507299662125277720841615602609533749761474507001673 | 7509197624708570421742825974155895887306615847993559225946911212300013497442513609813026823089330780746523653719617864984411554610177861666676447378732406 | [
[
11.770000457763672,
0,
0
],
[
0,
12.253000259399414,
0
],
[
0,
0,
12.079999923706055
]
] | [
[
9.608839988708496,
1.4917900562286377,
10.915300369262695
],
[
3.2164299488067627,
8.661919593811035,
0.852433979511261
],
[
1.885849952697754,
2.304569959640503,
6.792809963226318
],
[
6.900760173797607,
4.388289928436279,
5.14631986618042
],
[
... | [
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_146"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7724/MD_1323790036512984020017724.json | null | {"dipole": [[-0.02541741169989109, -0.8477718830108643, 0.4356168806552887], [1.284961223602295, 1.1874958276748657, 1.068426489830017], [0.9646660685539246, -0.26226434111595154, 0.39011862874031067], [-1.2705954313278198, -0.32480230927467346, 0.7503687143325806], [-1.5931588411331177, -0.7743818163871765, 1.005387783050537], [1.9062261581420898, 1.9340111017227173, 1.6734066009521484], [0.8737760186195374, 0.4299100339412689, -1.05931556224823], [2.0819122791290283, 0.07604140788316727, -2.1875157356262207], [-0.1367369294166565, -0.11641595512628555, -0.2437472641468048], [-1.1922030448913574, 0.3631940186023712, 0.6071099638938904], [0.3688340187072754, 0.19293197989463806, -1.4302445650100708], [0.051875606179237366, -0.5346531867980957, 0.6861544251441956], [0.23186928033828735, 0.3176788091659546, -0.2722865045070648], [0.5603200197219849, -1.576319694519043, 1.0816646814346313], [-0.6323474049568176, -0.7790504097938538, -0.8134883046150208], [0.8885064125061035, -0.5599142909049988, 1.6471021175384521], [-0.5285972356796265, -0.026680337265133858, 0.2641448676586151], [0.8573980927467346, 1.4259132146835327, -0.10901425778865814], [0.4740903377532959, 0.13439002633094788, -0.15091295540332794], [0.16793520748615265, 0.16291384398937225, 1.0909318923950195], [-0.4786427319049835, 0.21972185373306274, -0.2714236378669739], [0.037625525146722794, 0.2506439983844757, -0.04286440461874008], [-3.4062740802764893, 0.03911624848842621, -0.08375780284404755], [0.5821214318275452, 0.08223365247249603, 0.035846833139657974], [0.42108550667762756, -0.11440534889698029, 0.012936248444020748], [-0.22184866666793823, -0.3130374550819397, -0.836586058139801], [-0.40321066975593567, -0.47723737359046936, 0.0008690328686498106], [-0.06694638729095459, -0.3947533071041107, -0.22263182699680328], [-0.928102433681488, 0.6171485781669617, 1.1472606658935547], [0.5268956422805786, -0.7609472870826721, -0.27350881695747375], [0.4677402377128601, -0.05496452748775482, -1.2767244577407837], [-0.5671308636665344, -0.09663747996091843, -0.6380181908607483], [-0.2726130485534668, -0.16402095556259155, -0.25553062558174133], [1.5646932125091553, -0.21861524879932404, -0.16820311546325684], [0.5998646020889282, 1.538999080657959, 0.4196631610393524], [-0.8643632531166077, -1.4086719751358032, 1.0936079025268555], [1.3101282119750977, 1.698777198791504, -0.07885830849409103], [-1.228525996208191, 0.6030805110931396, 1.0284479856491089], [-0.11756934970617294, 1.0965543985366821, 1.4253990650177002], [-1.5881801843643188, -0.41049924492836, -0.25743117928504944], [0.13578355312347412, -0.20321176946163177, -0.2678924798965454], [-0.33543846011161804, -1.082273006439209, -1.4497915506362915], [0.605239748954773, -1.5734914541244507, 0.13161425292491913], [0.5774080753326416, 0.262495219707489, 0.5469672083854675], [0.1443977802991867, -0.6554163694381714, -0.13090206682682037], [-0.3692685067653656, 1.0380505323410034, -1.1600050926208496], [-0.2934996485710144, -0.7197679877281189, -0.3174031972885132], [0.2801206707954407, -0.7806825637817383, -0.9839478135108948], [-0.38121798634529114, 0.9370786547660828, 0.11722790449857712], [-2.3344876766204834, -3.292569160461426, -2.161940336227417], [-0.0093583008274436, 0.11519519239664078, -0.7632561326026917], [-0.8051008582115173, 0.08808033913373947, -1.4583970308303833], [-1.2438945770263672, 0.9252772927284241, 0.16376538574695587], [-0.26116442680358887, 1.3150683641433716, -0.08255143463611603], [2.4157838821411133, 0.44281184673309326, 0.9899277091026306], [1.5719802379608154, -0.2336469441652298, -0.6307435631752014], [-0.5217359662055969, 0.30973103642463684, -0.44615480303764343], [0.19145256280899048, -0.23378629982471466, 1.521081566810608], [0.43015173077583313, 0.38978180289268494, -0.358157753944397], [0.7869442105293274, 0.49960339069366455, -0.6822185516357422], [0.22035177052021027, -0.20184239745140076, 0.11251302063465118], [-0.08117229491472244, 0.2587943971157074, 1.5368404388427734], [-0.9920241832733154, 0.053618814796209335, -0.024104606360197067], [-0.4322955012321472, 0.18724316358566284, 0.6057878732681274]], "hash": "13237900365129840200177248499334855642761690671499636012202836738860520498405063295303355760723946152812827042682457620742170926056811947083532714284456502", "id": "MD_1323790036512984020017724"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011179887821778225530381 | 1011179887821778225530381089233899159754389545912222835859793872043056463119194270091846846496571712818041318804181840727611405189680300366807969889403639 | 2025-04-16T21:13:01 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.196289 | [
[
-0.9532570838928223,
0.7695306539535522,
2.48355770111084
],
[
-0.1301662176847458,
-0.7865560054779053,
-1.179742455482483
],
[
-0.5658108592033386,
-1.8996723890304565,
-1.3389837741851807
],
[
0.5317807793617249,
0.442623108625412,
0.6599708199501038
... | [] | null | null | null | null | null | null | 7.721376 | 1.4193 | null | CO_5005317698880324917125569 | 5005317698880324917125569272071659280296080562917160851959044551260027968268096367619735398673354065609247742647553982433257437843369436188070671457677291 | 11856311890758037632597627821222821614358262858384414113714287805374883891695903760809817702039939509364672603119792973787614862245646626018236456439946429 | [
[
12.170000076293945,
0,
0
],
[
0,
11.946999549865723,
0
],
[
0,
0,
12.020999908447266
]
] | [
[
-0.5207700133323669,
3.021359920501709,
3.951550006866455
],
[
5.24806022644043,
5.548520088195801,
1.6490199565887451
],
[
7.333740234375,
1.6347299814224243,
1.1124000549316406
],
[
5.480690002441406,
11.984999656677246,
6.789450168609619
],
[
... | [
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_16"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/4938/MD_1006379577275691714654938.json | null | {"dipole": [[-0.9532570838928223, 0.7695306539535522, 2.48355770111084], [-0.1301662176847458, -0.7865560054779053, -1.179742455482483], [-0.5658108592033386, -1.8996723890304565, -1.3389837741851807], [0.5317807793617249, 0.442623108625412, 0.6599708199501038], [-0.13740797340869904, 0.3657039403915405, -0.010134260170161724], [-0.2610543966293335, 0.42346376180648804, -0.6775016188621521], [-1.1522670984268188, 0.007470597513020039, 0.27835121750831604], [-0.4276670217514038, 0.04480147361755371, -1.7411304712295532], [1.0821418762207031, 2.6176750659942627, -1.2837183475494385], [-0.28539758920669556, -0.7495691180229187, 0.00439812894910574], [-0.5035310387611389, 0.2433009147644043, 0.3749825358390808], [-0.8308591842651367, -0.6204663515090942, 0.17517800629138947], [-0.5433990359306335, -1.2512067556381226, -0.4537051022052765], [0.028933651745319366, -0.4014746844768524, 0.4311395585536957], [-1.0913190841674805, -2.4453840255737305, 0.39579665660858154], [-0.7472124695777893, -0.7850267291069031, 1.128058671951294], [0.1786356121301651, -0.964522123336792, -0.051488399505615234], [0.12949463725090027, 0.2409360259771347, 0.20440836250782013], [-0.1390802264213562, -0.4641437828540802, -0.20607289671897888], [-0.5424816608428955, -0.2793601155281067, -0.09135283529758453], [0.146006777882576, 0.18835799396038055, 0.5144453644752502], [-0.24758900701999664, -0.7177455425262451, -0.392368346452713], [0.7114052176475525, 0.9899533987045288, -0.6306761503219604], [-1.1739908456802368, 0.24264682829380035, 0.7578995227813721], [-0.5302889943122864, 0.034815821796655655, -0.5393418669700623], [-1.0657602548599243, 1.3482351303100586, 3.9081344604492188], [0.328656405210495, -0.5041326284408569, 0.08291036635637283], [-1.5669105052947998, -0.482273131608963, -1.051774024963379], [-0.17443238198757172, 0.8419498801231384, -0.21776627004146576], [-0.4783722460269928, -1.0626832246780396, -0.37369081377983093], [-0.50742107629776, 0.5490904450416565, -0.07588765025138855], [-0.11963291466236115, 0.5113569498062134, -0.22105933725833893], [0.4516044855117798, 0.646896243095398, -0.19519197940826416], [0.25592607259750366, -0.5801149010658264, 0.23493455350399017], [0.6177584528923035, -1.1294927597045898, -0.3016711473464966], [-0.8588127493858337, -0.33542150259017944, -0.22356101870536804], [0.7233145833015442, 0.3341791331768036, 0.3432885408401489], [-0.6925559639930725, 0.3454693555831909, 0.1058831736445427], [0.8043326139450073, 0.4717053771018982, -1.036442518234253], [-0.3807145655155182, 0.34314200282096863, 0.9300795793533325], [-1.1200928688049316, 1.0213743448257446, -2.292492151260376], [-0.26354217529296875, 0.6943747401237488, 0.8379862904548645], [-0.792005181312561, -1.6587225198745728, 2.528049945831299], [-0.3802975118160248, 0.10303130000829697, 0.10611920058727264], [-0.06689496338367462, 0.2873845398426056, -0.3725106716156006], [-0.04127134755253792, -1.0200388431549072, 2.658857583999634], [-0.05332210659980774, 1.6663432121276855, 1.3264018297195435], [-0.0549321323633194, 0.5650215148925781, 0.1579613834619522], [1.465716004371643, -1.382914662361145, 1.5148780345916748], [-0.10044785588979721, -1.0600992441177368, -0.09349610656499863], [0.2144855409860611, 0.6649777889251709, -0.018334021791815758], [0.894317626953125, 0.6036297082901001, -0.8713545799255371], [2.71571683883667, 1.5659288167953491, -2.4528284072875977], [0.21104592084884644, 0.751041829586029, 0.6323535442352295], [0.8998963832855225, 0.001203276333399117, 0.35827910900115967], [-0.9191673398017883, -0.5497214198112488, 1.1236337423324585], [0.8376474380493164, 0.2525157630443573, -0.3077147603034973], [2.9446237087249756, 0.5709607601165771, -7.114973545074463], [1.6928215026855469, -0.08613504469394684, -0.3783157169818878], [0.30597156286239624, 0.057270295917987823, -0.3328000009059906], [0.8099853992462158, -0.043267037719488144, -0.13832226395606995], [-0.1376805156469345, 0.6270951628684998, 0.8655999302864075], [-0.03018166497349739, -0.4596489667892456, 0.6003937125205994], [1.085528016090393, 0.2831319272518158, 0.9423067569732666]], "hash": "10063795772756917146549389162655210046828188566449474699323813574240487468669975100312335434336004442831748124184066253423633281404554486963128507074108636", "id": "MD_1006379577275691714654938"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011301898896492629167194 | 1011301898896492629167194951781282834700740575675007362580920205754869779894015637415352913343698129404352317479295381268093193426663861520759508125154526 | 2025-04-16T20:47:45 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,524.570313 | [
[
-0.5494421720504761,
0.31041082739830017,
0.3564351201057434
],
[
0.5724900364875793,
0.10883428156375885,
-0.08762113749980927
],
[
-0.36404404044151306,
-0.12208163738250732,
0.5120161771774292
],
[
-0.16931742429733276,
-1.1931523084640503,
-0.1000817... | [] | null | null | null | null | null | null | 3.731903 | 1.093787 | null | CO_5024466105163945001690008 | 502446610516394500169000894570044398318948592483945282680501548360816532500875699526062711971231122066128990229760649822121511767940057032019539419382635 | 793369207528173170394105404848726292995863324481231048284236368455803810932066594665517015608027075489070463137709398760366257343919954159923025282872936 | [
[
12.093000411987305,
0,
0
],
[
0,
11.763999938964844,
0
],
[
0,
0,
11.949000358581543
]
] | [
[
1.537850022315979,
1.8157000541687012,
1.526170015335083
],
[
4.098400115966797,
4.686989784240723,
1.856600046157837
],
[
1.8724000453948975,
4.7920098304748535,
4.675310134887695
],
[
4.5931501388549805,
2.015439987182617,
4.853899955749512
],
[
... | [
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_66"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/0675/MD_9462481522665233726640675.json | null | {"dipole": [[-0.5494421720504761, 0.31041082739830017, 0.3564351201057434], [0.5724900364875793, 0.10883428156375885, -0.08762113749980927], [-0.36404404044151306, -0.12208163738250732, 0.5120161771774292], [-0.16931742429733276, -1.1931523084640503, -0.10008173435926437], [0.7941042184829712, -0.2279108166694641, 0.07802886515855789], [0.29013150930404663, -0.8565511703491211, -1.257636547088623], [-0.09494055807590485, -0.2911193370819092, -1.5793803930282593], [-0.07017363607883453, -1.6677054166793823, -1.4560850858688354], [-0.0475088432431221, -1.8454581499099731, 0.08098769187927246], [-0.03160605579614639, 0.07757224142551422, -0.7037525773048401], [-0.032157301902770996, -0.09992849826812744, -0.9016874432563782], [-0.09906306117773056, 0.02238556742668152, 0.1638389229774475], [-2.535971164703369, -0.6028228998184204, 0.2377740740776062], [-0.06464370340108871, 0.8736258745193481, -0.10927702486515045], [-0.0387907475233078, -0.1974756419658661, -0.07117379456758499], [0.11425673961639404, -1.9779537916183472, -0.0995207205414772], [0.03416893258690834, 0.326934278011322, -0.021204402670264244], [-0.8618358373641968, -0.9162306189537048, -1.4326963424682617], [0.01056054886430502, 0.02997032180428505, -1.4444730281829834], [-0.016947682946920395, -0.36097773909568787, 0.22130873799324036], [-0.7572335600852966, -0.8738197684288025, -0.8518908023834229], [0.41651254892349243, -0.8740398287773132, -0.5066487193107605], [-0.016673604026436806, 0.538282036781311, 0.7834485769271851], [0.13850121200084686, -0.7703117728233337, 0.4863704442977905], [-0.3225567042827606, -3.287487506866455, 0.10641847550868988], [0.49393513798713684, 0.5449448227882385, 0.8338987231254578], [0.34037137031555176, 0.4710070788860321, -0.054994869977235794], [-0.5282316207885742, 0.5728289484977722, 0.15923869609832764], [0.22586575150489807, 0.42043811082839966, -0.024860510602593422], [-0.015649275854229927, 0.5858844518661499, 0.25492846965789795], [-0.1853945404291153, -0.16688567399978638, 0.2190975844860077], [0.4589845836162567, -0.32482802867889404, -0.22408244013786316], [-0.11019233614206314, -0.2579536437988281, 0.020305030047893524], [0.19155284762382507, -0.804957389831543, 0.7168420553207397], [-0.15627679228782654, 0.27764829993247986, -0.2854330837726593], [0.47605979442596436, -0.07234158366918564, 0.6063000559806824], [0.049785297363996506, -0.5112304091453552, -0.5295788645744324], [-0.8024669885635376, -0.16865459084510803, -0.16065126657485962], [0.05410321056842804, 0.8481225967407227, 1.1510721445083618], [0.3340613842010498, 0.9520085453987122, 0.37669333815574646], [0.08861718326807022, 0.03219638392329216, -0.6279086470603943], [-0.2962856888771057, 1.6097203493118286, -0.19960296154022217], [0.3553454875946045, 0.26405125856399536, 0.4027026295661926], [0.38899555802345276, 0.29132965207099915, -0.16752022504806519], [1.6668050289154053, 0.46837374567985535, -0.08989502489566803], [0.35411906242370605, 0.856319785118103, 0.303818017244339], [-0.49473217129707336, 1.4981046915054321, -0.25090059638023376], [0.20808811485767365, 0.9553267955780029, -0.6240093111991882], [-0.5049548745155334, -0.041748031973838806, -0.7161777019500732], [-0.3747079372406006, -1.1698344945907593, 0.3125515282154083], [-0.5591840744018555, 0.04451762139797211, 1.549357533454895], [0.6329953074455261, 0.13815873861312866, -0.38299307227134705], [0.6624565720558167, -0.10939118266105652, 1.477148175239563], [0.28333455324172974, 0.37286755442619324, 1.213544249534607], [1.1289904117584229, 1.3627890348434448, 1.3634889125823975], [-0.027132337912917137, 0.38023632764816284, 0.5452826619148254], [0.5893734693527222, 1.0415312051773071, 0.5671822428703308], [-0.5103254318237305, 3.645275115966797, 0.615332841873169], [0.2609700560569763, -0.344698041677475, -0.10359643399715424], [-0.3837088644504547, 0.587100088596344, -0.23943963646888733], [-0.48997101187705994, 0.5535029768943787, 0.26880112290382385], [-0.26776906847953796, -0.3116537034511566, 0.019398974254727364], [-0.39943012595176697, 0.013782141730189323, -0.6356682181358337], [0.565011203289032, -0.6259746551513672, -0.060932572931051254]], "hash": "9462481522665233726640675751837335066344861742634804976393311242508175441350201505896959048220983109280013144395160706735064083110856904977904065168014024", "id": "MD_9462481522665233726640675"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011422525345209379936392 | 10114225253452093799363921745764347570986689975346931658827057818850442592587360155440492520352861444545850806522873076628724410517528413459233439195788393 | 2025-04-16T21:57:13 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,517.827148 | [
[
0.424041748046875,
1.397081971168518,
0.038297608494758606
],
[
0.10024422407150269,
-0.24649937450885773,
-0.8220362067222595
],
[
0.22460180521011353,
0.8745730519294739,
0.1655852198600769
],
[
-0.5720437169075012,
-0.18856573104858398,
-0.89194500446... | [] | null | null | null | null | null | null | 3.03189 | 1.174132 | null | CO_1218083724995797923009701 | 1218083724995797923009701107509569266175013806480691451578532291427824371984222732609942480785502559559886747975108727100277924930320572726316811105830740 | 7686193752980381385955269068695864141244775868953241857252528194129526332007430721826669970425899269061326738408977789362641252227500965345460432879254732 | [
[
12.22700023651123,
0,
0
],
[
0,
11.795000076293945,
0
],
[
0,
0,
12.369999885559082
]
] | [
[
1.147760033607483,
1.5403900146484375,
1.22816002368927
],
[
3.692689895629883,
4.664380073547363,
2.4651501178741455
],
[
1.7520099878311157,
4.8052802085876465,
4.784070014953613
],
[
4.654630184173584,
1.8991999626159668,
5.050899982452393
],
[
... | [
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_37"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/8613/MD_7838101308545796851438613.json | null | {"dipole": [[0.424041748046875, 1.397081971168518, 0.038297608494758606], [0.10024422407150269, -0.24649937450885773, -0.8220362067222595], [0.22460180521011353, 0.8745730519294739, 0.1655852198600769], [-0.5720437169075012, -0.18856573104858398, -0.8919450044631958], [-1.3632420301437378, 0.2661348879337311, 0.8224578499794006], [0.11335068196058273, 1.0787099599838257, -0.24938826262950897], [-0.24674002826213837, 0.42599889636039734, 0.5106570720672607], [-0.0188230462372303, 0.17147818207740784, -0.06292054802179337], [-0.4477576017379761, -0.37688156962394714, -0.021902713924646378], [-0.34034669399261475, 0.028201917186379433, 0.2517397999763489], [0.37133413553237915, -0.038324348628520966, 1.965983271598816], [0.2298206239938736, 0.8454970121383667, -0.10898803174495697], [-0.32743924856185913, 0.04742708429694176, 1.353769063949585], [-0.8084658980369568, 1.0337562561035156, -1.119523048400879], [-1.092497706413269, -0.6224779486656189, 1.2838890552520752], [0.057267721742391586, 1.3726184368133545, -0.021337585523724556], [0.21193037927150726, 1.5835871696472168, -0.13813765347003937], [0.31083351373672485, 0.17411252856254578, 0.5200611352920532], [0.5078365802764893, -0.2402094304561615, -1.3607646226882935], [0.32988229393959045, 0.9540232419967651, -0.6963930726051331], [0.010186710394918919, 0.29633402824401855, -0.6638582944869995], [-0.05025580897927284, 0.6198256015777588, 0.48274314403533936], [-0.6211471557617188, -0.7304401397705078, -0.7624128460884094], [0.2757955491542816, 0.36984649300575256, 0.17712637782096863], [0.023288024589419365, 1.6903183460235596, 0.13309727609157562], [0.4407626688480377, -0.4476465582847595, 0.21806810796260834], [-0.1623600274324417, 0.040303584188222885, -0.9089013934135437], [0.2552483081817627, -0.3610759675502777, 0.3030775189399719], [-2.5435729026794434, -1.4394681453704834, -0.806550920009613], [-0.5491902232170105, -0.30958858132362366, 0.2676970958709717], [0.2651321589946747, 0.739371120929718, -0.6498139500617981], [-0.003043157747015357, 0.42624467611312866, -0.14409027993679047], [-0.31901323795318604, -0.2973897457122803, 1.401060938835144], [-0.032338306307792664, 0.24396221339702606, 0.5521731972694397], [0.06039675697684288, -1.9032241106033325, -0.01902564987540245], [0.35848942399024963, -1.204068660736084, -0.28290054202079773], [2.1308624744415283, -0.7426662445068359, 0.45838913321495056], [0.7620266675949097, -0.9972100853919983, 0.9434858560562134], [-0.40592217445373535, -1.0941828489303589, 0.14158448576927185], [0.6399275064468384, 0.1678750365972519, -0.031687818467617035], [-0.7118880748748779, 0.7675997614860535, -0.10914024710655212], [1.028611421585083, -0.700257420539856, -0.5775828957557678], [-0.3150048851966858, 1.1754415035247803, -0.585605263710022], [-0.4576784670352936, -0.19038864970207214, -0.8355236649513245], [-0.21856485307216644, -1.997396469116211, 0.22913619875907898], [0.4547710716724396, -0.17615090310573578, -0.5430071949958801], [0.7975202202796936, -0.4210412800312042, 0.6733924746513367], [0.5664937496185303, 0.6657450199127197, -0.12754316627979279], [0.17556777596473694, 0.05404356122016907, 0.27270200848579407], [-0.7567492127418518, -2.1277966499328613, -0.5246068835258484], [0.7426734566688538, 0.563896894454956, 0.7874060273170471], [-0.9716975092887878, 1.0780367851257324, 0.0761781856417656], [-0.6649505496025085, 0.3147950768470764, 0.21443256735801697], [-0.13157209753990173, -0.3309441804885864, -0.49817848205566406], [0.005995298270136118, -0.5110180377960205, 0.9013768434524536], [0.1608523279428482, -0.10649046301841736, -0.5457330942153931], [0.11286886036396027, 0.5517510175704956, 0.04563811048865318], [0.49330317974090576, -1.5173108577728271, -0.3995833694934845], [0.6548332571983337, -1.397816777229309, 0.5998306274414062], [-0.037533991038799286, -0.3568572998046875, 0.6509909629821777], [2.895465850830078, -0.6505482196807861, -0.41416871547698975], [-0.5913439393043518, 1.0096763372421265, 0.048398446291685104], [-0.706105649471283, 0.10650640726089478, -0.6695908308029175], [-0.7258080244064331, 0.5887322425842285, -0.8979649543762207]], "hash": "7838101308545796851438613761163230573325143035930613897825973305466577134795773269837213890900350150372164001576613010077436011659058899493844542215310608", "id": "MD_7838101308545796851438613"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011691219088853155116314 | 10116912190888531551163149748297219369108554862262645392493592264403379396791054713302250241966717972288246394341389793112329385503045027574995640455756859 | 2025-04-16T18:29:46 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,496.713867 | [
[
0.18005281686782837,
-0.6892474293708801,
1.2455997467041016
],
[
-0.5149827003479004,
0.22445884346961975,
-0.7766258716583252
],
[
1.059572696685791,
-0.147142693400383,
-0.3741567134857178
],
[
-0.42022213339805603,
0.5220661163330078,
-0.549962580204... | [] | null | null | null | null | null | null | 4.347426 | 1.394712 | null | CO_9487618880923739949597898 | 9487618880923739949597898978170989755347170747263898760075212956544381381432994270531386736616865852244968069673711220992819486056654311702427495701229213 | 1988211109733252221669533347341195357544290070501293850928483688812252486437789990144013872308279345052625879763643842229197058122630501735467956648142559 | [
[
11.751999855041504,
0,
0
],
[
0,
11.973999977111816,
0
],
[
0,
0,
11.821000099182129
]
] | [
[
6.50600004196167,
7.115640163421631,
5.718709945678711
],
[
1.6262500286102295,
4.6897101402282715,
10.506600379943848
],
[
6.177740097045898,
1.9699100255966187,
3.5112099647521973
],
[
1.2537800073623657,
1.8044300079345703,
0.18005900084972382
],
... | [
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_132"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/6636/MD_4345052806127482640406636.json | null | {"dipole": [[0.18005281686782837, -0.6892474293708801, 1.2455997467041016], [-0.5149827003479004, 0.22445884346961975, -0.7766258716583252], [1.059572696685791, -0.147142693400383, -0.3741567134857178], [-0.42022213339805603, 0.5220661163330078, -0.54996258020401], [0.37527769804000854, 0.8836613893508911, 0.667829155921936], [-0.6626637578010559, 0.16101790964603424, -0.6591886878013611], [-1.208620548248291, 0.28186798095703125, 1.1214513778686523], [0.6799431443214417, 0.08627644926309586, -1.6377428770065308], [0.12340369820594788, -0.4770070016384125, 0.9819685816764832], [0.8101345300674438, -0.24025674164295197, 0.10192161798477173], [0.3448173403739929, -0.08535394072532654, -1.3658990859985352], [1.5384247303009033, 1.1654624938964844, -1.727333903312683], [0.11517410725355148, 0.8012282252311707, -0.3998620808124542], [1.91896390914917, 1.7685184478759766, -0.19960398972034454], [0.7976107001304626, 3.313214063644409, 0.5886581540107727], [0.1715085208415985, -0.41217559576034546, 1.0005654096603394], [-0.1736687570810318, -0.32761356234550476, -0.06116088852286339], [-0.2547510862350464, -0.25570598244667053, 0.029592882841825485], [0.8292162418365479, -0.573759138584137, -0.7703364491462708], [-1.4026005268096924, -1.0433598756790161, 0.9390007853507996], [0.7636268734931946, -2.596729278564453, 0.8825424909591675], [-0.3947126865386963, 1.3724178075790405, 2.272084951400757], [-0.45605406165122986, -1.1426738500595093, 0.12199524790048599], [0.21724587678909302, -0.41779088973999023, 0.22604264318943024], [0.32389214634895325, 1.1874244213104248, -0.7029498815536499], [0.4656761586666107, 0.20271091163158417, 0.5093560814857483], [-0.7070204615592957, 0.34947410225868225, -0.09613097459077835], [-0.3824438750743866, 0.10534683614969254, -0.03718946501612663], [-0.37377771735191345, 0.43883126974105835, -0.27083075046539307], [1.0716912746429443, -0.5729765295982361, -0.8075624108314514], [-3.7728850841522217, -2.149963617324829, -0.2076309770345688], [-0.6830094456672668, 0.7444212436676025, 0.5688817501068115], [-1.100511908531189, 1.994299292564392, -2.2980148792266846], [0.43779510259628296, 0.609642505645752, 0.09345085918903351], [-0.05145548656582832, -0.4145415425300598, -0.045526523143053055], [-1.434828758239746, -0.4083857834339142, 0.29766279458999634], [-0.42200082540512085, 0.46738696098327637, 0.17692378163337708], [0.9493484497070312, -0.8089461922645569, -0.7663085460662842], [0.10086128860712051, -2.3529019355773926, 1.5893088579177856], [-0.06806224584579468, 1.0803924798965454, -0.23803222179412842], [-0.43117451667785645, 0.45242416858673096, 0.8601810932159424], [0.21098677814006805, -0.15666194260120392, -0.7620142698287964], [0.6262487173080444, -0.15273278951644897, -0.27134189009666443], [0.45534443855285645, -0.07002399116754532, 0.8331968188285828], [0.2851332724094391, -0.010670077987015247, -0.7858155369758606], [0.7119163274765015, -1.3975467681884766, -0.17739222943782806], [0.25264739990234375, 0.7024871110916138, 0.6484234929084778], [0.939088761806488, -0.11026638746261597, -0.4282604157924652], [0.2513999044895172, -0.44394466280937195, 0.4186198115348816], [-0.06275548785924911, 0.7520918846130371, 0.2910277843475342], [0.1644739806652069, 0.10571553558111191, -2.729677438735962], [-0.707105278968811, -0.9894669651985168, -0.3676389455795288], [-0.8338874578475952, 0.7974981069564819, -0.6523104906082153], [-0.2354050576686859, -0.805048406124115, 1.0093744993209839], [-0.9411482214927673, 0.30381491780281067, 0.2588565945625305], [-0.9112776517868042, -0.057650819420814514, 0.4552976191043854], [0.8202791213989258, 0.35649374127388, -1.186261773109436], [-1.3000644445419312, -0.16550293564796448, 0.6594612002372742], [0.22226621210575104, -2.8093128204345703, 0.41596129536628723], [0.893591046333313, 0.511658251285553, -0.22360678017139435], [0.4720725417137146, 1.261867642402649, -0.4552832245826721], [-0.5538629293441772, 0.4325603246688843, 0.7562575936317444], [1.6963834762573242, -0.129948690533638, 1.3468502759933472], [-0.8146674036979675, -1.0208667516708374, 0.6628761887550354]], "hash": "4345052806127482640406636642941079389487694486649577874388768201137527923959942630441947318281415551453654375998908585424761601645412671406350790280374623", "id": "MD_4345052806127482640406636"} | {"hash": "10868450558671247443152026947160338505683745266658651051718065983487878962987857602829315249215796444208488632888003673539585986066311769564391053988452926", "id": "MD_1086845055867124744315202"} |
PO_1011652053117892256294399 | 10116520531178922562943996497826787407336710027810477905622897735736869797242932962681671327223545699017232456755317468724506902324463551655239831035996897 | 2025-04-16T21:43:25 | DS_0gyf3srv7xh7_0 | 1 | SIESTA | DFT-GGA | -10,498.047852 | [
[
-1.2502158880233765,
0.19235245883464813,
-0.12938305735588074
],
[
-1.0331870317459106,
-2.5912327766418457,
1.199723482131958
],
[
-1.0659536123275757,
-0.30754148960113525,
0.7535672187805176
],
[
0.07920745760202408,
0.5024881958961487,
0.32225847244... | [] | null | null | null | null | null | null | 4.064534 | 1.578121 | null | CO_1699670926558383074295468 | 1699670926558383074295468005741907766983405512049951824754823667462993809379702040458662884030796734579834176790172897665908532438572388072922824941651220 | 7132203432403409422305462909429434160087562095922774920916983457815285679934198235938984624499121513561838137143963321002495701984982488136257106675830750 | [
[
11.868000030517578,
0,
0
],
[
0,
12.420999526977539,
0
],
[
0,
0,
12.375
]
] | [
[
7.813539981842041,
4.992859840393066,
0.5837860107421875
],
[
4.06728982925415,
6.012609958648682,
7.465760231018066
],
[
8.60789966583252,
2.962430000305176,
2.2740299701690674
],
[
5.203800201416016,
9.925990104675293,
4.050179958343506
],
[
0.... | [
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_109"
] | null | data/MD/5202/MD_1086845055867124744315202.json | data/MD/7376/MD_5956585114668597002707376.json | null | {"dipole": [[-1.2502158880233765, 0.19235245883464813, -0.12938305735588074], [-1.0331870317459106, -2.5912327766418457, 1.199723482131958], [-1.0659536123275757, -0.30754148960113525, 0.7535672187805176], [0.07920745760202408, 0.5024881958961487, 0.32225847244262695], [-0.4950098693370819, 0.24745890498161316, 1.2744033336639404], [-0.15938885509967804, 2.0005764961242676, -2.4166324138641357], [0.3855477273464203, -0.48710525035858154, 0.6838250160217285], [-0.24275122582912445, -0.006588194519281387, -0.9990808367729187], [1.8328062295913696, -0.8649314641952515, 1.0676171779632568], [2.115959882736206, -1.180485486984253, -0.7552435398101807], [0.21197357773780823, 0.07044719904661179, -0.13875626027584076], [-0.2927859127521515, 0.9215157628059387, -0.3557218909263611], [-1.2018457651138306, -0.7062619924545288, -0.4742749333381653], [-0.6881742477416992, -2.92410945892334, -1.9442157745361328], [1.5224844217300415, -0.44266170263290405, 0.8992489576339722], [-0.6281827092170715, -1.3648557662963867, -0.18305175006389618], [0.9207223057746887, 0.041082628071308136, 0.37438759207725525], [3.538074016571045, -1.08211350440979, 1.3176230192184448], [-0.8622641563415527, 1.2150945663452148, 0.19515958428382874], [0.06495789438486099, 1.4191275835037231, 0.3824197053909302], [0.5585017204284668, 0.29073211550712585, 0.05151462182402611], [-1.0901570320129395, -1.4541953802108765, 1.686066746711731], [0.9675549864768982, -0.39998549222946167, -0.3130837380886078], [0.22433440387248993, -1.1749529838562012, -0.19805669784545898], [2.669217586517334, 0.9757110476493835, 1.1099082231521606], [-0.2134452760219574, 0.5525670647621155, -0.3955760598182678], [-0.0011657382128760219, 0.1587301343679428, 0.15322746336460114], [0.6032805442810059, -0.16728676855564117, -0.9391170144081116], [0.356927752494812, -1.1820570230484009, -0.6416851282119751], [-2.9225194454193115, 1.091588020324707, -1.2361894845962524], [1.9948978424072266, 0.7281070947647095, -1.2091995477676392], [-0.45770263671875, 1.2987130880355835, 0.6762315034866333], [0.44777148962020874, 2.173173427581787, 0.048601049929857254], [-0.0876026302576065, 0.20674240589141846, -0.1189160943031311], [0.8927739262580872, -0.05256877467036247, 0.08374134451150894], [-0.035071391612291336, 1.7268084287643433, 0.4643062651157379], [-0.5035356283187866, 0.9783998727798462, -0.6904147267341614], [-0.2344450205564499, 0.9634705185890198, -0.716745913028717], [-0.7075989842414856, 0.39968571066856384, 0.5906394720077515], [-0.21512573957443237, 0.3095166087150574, -0.3742693066596985], [-0.13985927402973175, 1.7391383647918701, 0.10560960322618484], [-0.8548840880393982, -0.9323586225509644, -0.13136126101016998], [-0.16461282968521118, -0.45675545930862427, -0.5462678670883179], [-0.1928173154592514, 0.297233909368515, -0.9164034128189087], [1.3875616788864136, -0.33714208006858826, -0.27845150232315063], [-0.2444790005683899, 0.36660897731781006, -0.4561856985092163], [-0.5156285762786865, 0.19342872500419617, 0.15119525790214539], [0.3499981164932251, -2.5689871311187744, 1.7209668159484863], [-0.6621295213699341, -1.8417017459869385, -0.06764623522758484], [1.1031863689422607, 0.16843245923519135, 0.12324068695306778], [0.4648739695549011, -0.7130301594734192, 1.2938053607940674], [-0.6153755187988281, 0.2532762885093689, -0.37110018730163574], [-0.6107738018035889, 0.35563549399375916, -0.7720410823822021], [-1.6281732320785522, 0.40304356813430786, 0.25610142946243286], [1.078283667564392, 2.4281468391418457, 1.738633394241333], [-0.8725501298904419, -0.6066240072250366, 0.04737823083996773], [0.296548455953598, 0.5281652808189392, -0.28631651401519775], [-3.6216354370117188, -1.2539218664169312, -1.3534678220748901], [-1.989070177078247, -1.0759485960006714, 1.367746114730835], [-0.2860979735851288, -0.005598834250122309, 0.012460594065487385], [-0.2956722378730774, 0.6619762778282166, -0.7090063691139221], [0.6030285954475403, -1.2982178926467896, 0.17898477613925934], [2.282689094543457, 1.585818886756897, -1.456701636314392], [0.12837158143520355, 0.033929307013750076, 1.2433412075042725]], "hash": "5956585114668597002707376354016292157857486913089441390907803894875724611560484961641662667253801073564767755174110522991680844077059108338486017289646524", "id": "MD_5956585114668597002707376"} | {"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.