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_4353963768019047277168999 | 4353963768019047277168999794422042285293429063993689093999486319626960278021985182888533168775603068201432481430409964995264824178543333825541833188273125 | 2025-04-16T16:51:12 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.220134 | [
[
-1.23613078,
1.19167433,
0.371539
],
[
0.55500945,
0.47195146,
-0.28575397
],
[
0.12220203,
0.62803538,
-0.06488047
],
[
-0.11388907,
1.12405363,
0.7091465
],
[
-0.02428448,
-1.46226804,
-0.56646841
],
[
-0.81320913,
-1.363020... | [] | null | null | null | null | null | null | 2.306712 | 1.410642 | null | CO_4364653656223357460143421 | 4364653656223357460143421877084539937093754606177369677309948189257810782474868636100546036221264027703886870417155018616570514594406328585731258053961590 | 1091711311839151068423986284618228939274299199146153922462815065999262238321041820572699964780558348608800444242400614013689955074324358993061418952100132 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
5.0060801051,
7.228012187670674,
-0.2162828999999995
],
[
6.2166803549,
7.95307442540571,
-0.1565181000000031
],
[
7.4523066158,
7.240281806439282,
-0.2445699000000019
],
[
8.6798312105,
7.948402561991892,
-0.2330787000000001
],
[
9.9152134363999... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step900_bot.xyz__index_0",
"monolayer_from_AA_4x4_temp300_step900_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4355901360519429532017855 | 4355901360519429532017855616509748886775174972692628861893306109401511662671186262724939615504035280694277774698055781877717949380350652221182230595408272 | 2025-04-16T21:30:02 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -255.781785 | [
[
0.52951623,
-0.49362572,
-0.28181159
],
[
-2.46098129,
4.20479947,
-0.16996803
],
[
-0.83749047,
-0.65821182,
0.20011867
],
[
3.95770894,
0.70267301,
-0.10026801
],
[
0.85450161,
-0.21698241,
0.72714899
],
[
-1.32395116,
0.798... | [] | null | null | null | null | null | null | 4.875003 | 2.360948 | null | CO_7069759791194373812828946 | 7069759791194373812828946755354014104547438842866383695561663378069054917097896826440212047668010071457478382073276800340525473995163698758580688074804464 | 8405993082945511676662000435753831852205631114056764779553310160849700445010565674344377755767161394257827100669319796361516827933512766243821765124533746 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.782510752999999,
0.5962580958526191,
3.116445
],
[
1.1606057114,
1.285844672988075,
3.1722405
],
[
2.370323294,
0.6420159205315856,
3.2725101
],
[
3.5397304851,
1.366163032513479,
3.3386001
],
[
4.8066302503,
0.6691541766885977,
3.31660... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step750_top.xyz__index_0",
"monolayer_from_AA_4x4_temp900_step750_top"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4357711406735763891694674 | 435771140673576389169467486621891603696102356531528373720739196251608295641387184526108255609071635825485030803586191375129893769835815748212899150599578 | 2025-04-17T17:35:57 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -256.508666 | [
[
2.71417255,
-1.16407066,
0.06221051
],
[
-3.07395492,
-0.9552448,
0.48792071
],
[
-0.07278162,
-1.24570097,
-0.22207257
],
[
-0.78011605,
-1.02539747,
-0.02344498
],
[
1.22500016,
-1.12218048,
-0.11257655
],
[
-1.03469955,
2.3... | [] | null | null | null | null | null | null | 4.111365 | 2.009975 | null | CO_8383983642515867096893005 | 8383983642515867096893005583338061491437567144859639375948194813624497755249042675446736784348892911582719134904787430554169070274651813216296425296126379 | 10545207830976068971772873207185371231497550110481935143557705149842701122862914646329960024460458421262339755542684111683563406783419605502792994484439541 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.8521170779,
0.286755769087788,
-0.1501229999999971
],
[
1.2863792305,
1.02152839876047,
-0.1058252999999993
],
[
2.4881890931,
0.304501540667324,
-0.1282992000000007
],
[
3.7255654054,
0.969938515313768,
-0.09482429999999908
],
[
4.9252104064,
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step940_bot.xyz__index_0",
"monolayer_from_AB_4x4_temp300_step940_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4362722061432645746892226 | 4362722061432645746892226646792394348342239170359867042165293746056882875454420589778960585750052799974578816346126090367005150893453844043391441076481414 | 2025-04-16T15:23:03 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -581.977046 | [
[
-0.63878339,
-0.04199572,
-0.85417887
],
[
1.45565748,
-0.08689661,
-0.24674806
],
[
-0.83851464,
-0.25503379,
-0.16251928
],
[
-1.37585678,
2.00044192,
-0.43702926
],
[
0.50271832,
-0.45911005,
0.26854721
],
[
1.07780913,
0.3... | [] | null | null | null | null | null | null | 2.46693 | 1.404919 | null | CO_2754041720482046545264495 | 2754041720482046545264495833632901430524702194807615681134007437056526687592428384133188357107104660076579466018799101551607408453713289929696022268234850 | 11696639662101877138052934084318928032099575650283152239338718538500488142039507668733197818305932197995921823291341598643848245141336209196209662899980407 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.677035927425,
6.238539682550175,
0.197175928
],
[
1.18874898615,
0.5346950751158017,
0.181467792
],
[
1.336664034975,
0.9185329250607511,
3.403571904
],
[
2.589179662425,
1.585209251688262,
3.495918488
],
[
6.131359741275,
6.232828109220313... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp300_step232"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4363453515660703716089059 | 4363453515660703716089059900638409869319618780739377307283718331315729804091273224164041286457271903823762928682158343769428941291851915369480213428441458 | 2025-04-16T19:56:42 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -254.512338 | [
[
-1.21956478,
-2.45706026,
0.90551711
],
[
3.0568996,
-1.22932693,
0.60835628
],
[
-4.20084146,
1.86880026,
-0.59871352
],
[
0.64743375,
0.30536674,
-0.13407727
],
[
0.68353905,
-3.62515988,
-0.20182158
],
[
-0.15734599,
2.5088... | [] | null | null | null | null | null | null | 6.061947 | 3.141625 | null | CO_6435255403805807704284248 | 6435255403805807704284248816923847682219053475357765524255579697769461543185592364860404412304236225594002535332641577275498523380911345410978288709563241 | 103737488102526703824130386071682132463842601393939879255092654869134753439268238787525659119944034113409191653039036526972534401354436621288665186256733 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.6617321127,
0.7881398227606904,
4.2272565
],
[
1.0345147003,
1.412695345442982,
4.2692151
],
[
2.3529541645,
0.6588240233703128,
4.4649912
],
[
3.518433230199999,
1.385251563490995,
4.6153659
],
[
4.7463593241,
0.7118961936462376,
4.600... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AA_4x4_temp1500_step730_top",
"monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step730_top.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4339669159216329704574018 | 4339669159216329704574018343186389246925762192002726020080472750273422911894039521101025344650149607288202663335850651051835331552649374219687404386536698 | 2025-04-16T20:28:34 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -575.45017 | [
[
-1.38607309,
2.10110054,
0.49960041
],
[
0.01913609,
-1.029717,
-0.3406618
],
[
-4.21501689,
2.23437618,
-0.66860528
],
[
-0.24322753,
0.33604843,
-0.66323155
],
[
-2.75483044,
-2.13224825,
0.21660501
],
[
3.09769771,
2.946474... | [] | null | null | null | null | null | null | 9.712268 | 3.290369 | null | CO_4684079460474009575089610 | 4684079460474009575089610303036507576163765158814279767918532568597533588563411768367235154491661974946959703448596853095953563974440877120254989928299009 | 6905955018394117828656662265145435711550642675931340883976696525453075685837878678976983556971679611247900369610583961563191794933534906291528779144753928 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.760524220275,
6.361813448905115,
13.45922028
],
[
1.261998790575,
0.7462642805439823,
13.515817632
],
[
1.329840742425,
0.7094670799874658,
3.450086488
],
[
2.45926722345,
1.521021360477419,
3.441146391999999
],
[
2.505174902775,
0.02003309... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp900_step18"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4342092165302873432087486 | 4342092165302873432087486736811919276615939181831841812877677879204058780372853595567991199781963828544404251888509781086843891121359223417636963833543644 | 2025-04-17T17:45:49 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -580.515548 | [
[
1.36515879,
1.73112617,
-0.73758741
],
[
-2.10004898,
0.14224998,
-0.01980568
],
[
1.29255219,
0.8622898,
-0.04223446
],
[
0.18112159,
-1.80289592,
-0.47806485
],
[
0.89437072,
0.37674536,
-0.36717469
],
[
-1.3865837,
-0.60639... | [] | null | null | null | null | null | null | 4.108476 | 1.98555 | null | CO_7062822211179242545059246 | 7062822211179242545059246435905841553358251681535164950561490544743123324942756427648332569771996902446264439962631793219563986475432685518860084702494678 | 2037221275672395611513631920608870932241768716028225696842103043425551579468674427349602442894187485548750939989914089853367165873062743351669144301264863 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.6416176119,
6.163485943198585,
0.29045656
],
[
1.22598857925,
0.4877275288221337,
0.271303
],
[
1.391925538875,
1.021819899230731,
3.430934696
],
[
2.658878055075,
1.739475399275414,
3.478782624
],
[
6.128017866825,
6.173700414272392,
0... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp900_step220",
"graphite__nvt_md__graphite_3x3x2_temp900__graphite_3x3x2_temp900_step220.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4342727599893920831318370 | 4342727599893920831318370270638532568369885575947287832950492910271651992612868955743399662796260667962875144019360971919625028435944968151517350197502247 | 2025-04-16T17:38:30 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -570.634216 | [
[
-0.13643971,
2.37277239,
2.05763517
],
[
1.0964039,
-0.38440719,
0.45546016
],
[
-1.86306919,
0.45919698,
1.34728515
],
[
-1.47368007,
0.16356322,
2.4567794
],
[
-1.92285038,
-1.70105651,
-0.21829685
],
[
1.6062344,
2.01852196... | [] | null | null | null | null | null | null | 6.504566 | 2.840455 | null | CO_9863183857842313845122826 | 9863183857842313845122826829254352151502417188694998178930864280310527297819034039231144906391350061944219433615250347952344832708425457569917371586231235 | 5106487430433994646417341529641604903062609785726842096128043755023614275280325534645612039340494537194592121552080471076008311582335990851732590042641963 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.625423893,
6.156659388575296,
13.534351848
],
[
1.156941575175,
0.4791455030768406,
13.526279568
],
[
1.4216289984,
1.018938431491781,
3.337865136
],
[
2.719433565525,
1.697082286285987,
3.132702064
],
[
6.1367173818,
6.190754504655521,
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp1500_step168"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4344695197313812339273072 | 4344695197313812339273072980926263722627621240116359266237294673386472682586831978753384600338801910776537456649028083117581194163386491775440589818355734 | 2025-04-16T16:08:09 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.14289 | [
[
-0.70976874,
0.19174399,
0.61815673
],
[
1.67021723,
-0.01180228,
0.31362214
],
[
-0.52079203,
-1.59583051,
0.28770451
],
[
-0.20130382,
2.66647403,
-0.46149067
],
[
-0.56401091,
2.23135079,
0.11948441
],
[
0.89630332,
-1.9596... | [] | null | null | null | null | null | null | 2.713592 | 1.571884 | null | CO_1155315911694673899815782 | 11553159116946738998157820156348616926220803162706477143563849502887383530901670390965964141779283334992924644582155938484365479664829926393537087245772514 | 13167999562512265692099414294717851832078906960154835932981960497625799813235368503804518430388747200508378700410319531922753035979287772083281300496038207 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.711469748799999,
1.825505865818835,
3.5424315
],
[
10.915185155,
2.538825939462613,
3.5495406
],
[
2.3213217069,
1.861933028356201,
3.5936394
],
[
3.5613464152,
2.504716178979415,
3.7561959
],
[
4.8081103842,
1.822328670799437,
3.802748... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step1280_top.xyz__index_0",
"monolayer_from_AA_4x4_temp300_step1280_top"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4345466268458168351475086 | 4345466268458168351475086318466500680033157723023055952643710423991684857600607081717112115602278957171377466665145382113484782844352311030599326047107591 | 2025-04-16T18:11:11 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -16.118284 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [] | null | null | null | null | null | null | 0 | 0 | null | CO_5797544437555085258627746 | 5797544437555085258627746200658054970646741729715139244068753339279862617546607190908865709326229724838982496105540138653820918907238422700023624131023059 | 5797544437555085258627746200658054970646741729715139244068753339279862617546607190908865709326229724838982496105540138653820918907238422700023624131023059 | [
[
2.489,
0,
0
],
[
1.2445,
2.15553723001947,
0
],
[
0,
0,
30
]
] | [
[
0,
0,
3
],
[
1.2445,
0.7185124100064892,
3
]
] | [
true,
true,
true
] | C2 | C | A | [
"C"
] | [
1
] | [
6,
6
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_alat2.489_scale0.0005_perturb0",
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.489_scale0.0005_perturb0.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4389259896835151225614123 | 4389259896835151225614123206547824387636235955242458921944568925439967538505911964358491385530449416776100637847181066553656357939675110847470271562397804 | 2025-04-17T17:56:16 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.895503 | [
[
0.01123174,
-0.32780057,
-0.21798634
],
[
-0.44717413,
1.19147788,
0.16082052
],
[
0.60829186,
-0.95017639,
-0.06348315
],
[
-0.87591329,
0.91912966,
-0.00512267
],
[
1.15513344,
-1.00529963,
-0.03870696
],
[
-0.37882232,
-0.5... | [] | null | null | null | null | null | null | 1.531816 | 0.783416 | null | CO_4940922767858905747145456 | 4940922767858905747145456167807855520935715718130216088853179212301730023560465814800732322349686494851704362916017402137583403110500966164665840022516888 | 13168798364326976251860125671776537417571531249408600100721178238328567743007758900562350473286661526973355318530824480486618710029508311963255211880176363 | [
[
9.908,
0,
0
],
[
4.954,
8.58057970069622,
0
],
[
0,
0,
30
]
] | [
[
-0.001567809315646177,
0.003406759491015918,
3.005197825608187
],
[
1.241251592437282,
0.7034428663260739,
2.994951955482904
],
[
2.469026606849398,
0.01144526678152283,
3.008315261254421
],
[
3.722016507258773,
0.7059029970561099,
3.012660886439621
],... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.477_scale0.005_perturb1.xyz__index_0",
"monolayer_alat2.477_scale0.005_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4389680105917501916283440 | 4389680105917501916283440436062931240255251159372176797460073090375198319386429710230655793486124944719019034150275317831570485024827959224607300955794244 | 2025-04-16T15:14:08 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -511.604677 | [
[
-4.03601184,
-2.90322934,
-0.41572643
],
[
1.56205718,
0.61738223,
0.33548432
],
[
-1.00703431,
1.26014934,
-0.60773924
],
[
2.14128545,
2.78869733,
0.20194494
],
[
0.95570361,
2.44958315,
-0.36835469
],
[
-1.69770385,
1.55755... | [] | null | null | null | null | null | null | 5.770707 | 2.628494 | null | CO_8900363803856887792145853 | 8900363803856887792145853516594754505423925317264195560780898159039109394844923970549893691386542917294580543143867954106539614666434520348849512840930512 | 2034807087315082553565194088071568418528183537951416699157502689898574436401595386712726907510839645327468560933164372042525755097059096951923123878532233 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
5.0600055297,
8.288472753082923,
0.1784862
],
[
1.3091119042,
0.4139734482131248,
0.1041318
],
[
1.1529656904,
1.023439173135579,
3.3825507
],
[
2.3838648208,
1.667166652927776,
3.250527
],
[
7.469173427599999,
8.207925889637075,
0.167900... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer_AB_4x4_temp900_step400",
"bilayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step400.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4384618500353799094328738 | 4384618500353799094328738578238107536302537633504022319827955492095598126465985240453542324661537127049409981474531298490831023128240311154525264064474445 | 2025-04-16T21:28:46 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -513.238696 | [
[
0.14924363,
0.70002708,
0.07578062
],
[
-0.73747372,
1.33765085,
0.85580027
],
[
-0.55398178,
0.28792706,
-1.53597167
],
[
-1.22505595,
0.19992998,
0.38819048
],
[
-0.03102226,
-0.38004701,
0.06697634
],
[
0.60611794,
-1.74796... | [] | null | null | null | null | null | null | 3.647363 | 1.676033 | null | CO_1333539539688058804009737 | 13335395396880588040097374349230959117630882838375145570365632281053766977019897041705545254854366522378097172412095375114588673955365445252231408654266668 | 7424726791146373772145097628159553704814229259661207797059960762956673076802304330720958379911779830705868419064058187832778666814056477132137460194676082 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
0.007172185170901401,
7.081876073557158,
0.0128366739041008
],
[
1.800184712888806,
1.764137546361655,
7.097740580076247
],
[
0.00742474742659,
1.767061098416809,
1.797542796537857
],
[
1.782950768751974,
0.004190770555621,
1.786909946898635
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp300_strain0.0_step1650"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4384245398937868632142496 | 438424539893786863214249644084672127282764897713653236643800970295157539017682639636797009495778689307456481030075273600478478670605045279475795223775536 | 2025-04-16T17:47:42 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.178308 | [
[
0.01758519,
-0.06089715,
-0.02040096
],
[
0.02705531,
-0.03112668,
-0.00587892
],
[
0.03526925,
-0.05109028,
-0.00991817
],
[
-0.0546151,
0.039188,
-0.00699743
],
[
0.01768525,
0.01153731,
0.01411339
],
[
0.07780488,
-0.038517... | [] | null | null | null | null | null | null | 0.095814 | 0.060423 | null | CO_5805370486441855939548038 | 5805370486441855939548038697645606985502208971473823565311842370230807953979080412945046639146612966190259645432781841236603862585998262247425387541572010 | 5098295432649967639012032236828011667049553127383238795721974760622086015399091784685932944901339885810598681021207347398515444001757861898480951719979936 | [
[
10.068,
0,
0
],
[
5.034,
8.71914376530173,
0
],
[
0,
0,
30
]
] | [
[
-0.0003144812066259414,
0.0003531467283452955,
3.001132691730363
],
[
1.257431979524235,
0.7272923457261373,
3.000837521084368
],
[
2.515879446048291,
0.00079959397093515,
3.000969929619969
],
[
3.776059646167702,
0.7253432473069915,
3.001211178582023
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_alat2.517_scale0.0005_perturb1",
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.517_scale0.0005_perturb1.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4392608718204516972300523 | 4392608718204516972300523790307624831537087813912853826519168647311162202664368974481838932982855682649572429280894244736390562558601479149502863199775664 | 2025-04-16T17:57:37 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.960162 | [
[
0.26866895,
-0.47833787,
-0.00186168
],
[
0.44213032,
0.23524027,
-0.06847129
],
[
-0.06878188,
-0.29153845,
-0.1138249
],
[
-0.1892398,
0.38202349,
-0.06829015
],
[
0.52449112,
0.48810457,
0.00427009
],
[
-0.00579617,
-0.3161... | [] | null | null | null | null | null | null | 1.499687 | 0.577602 | null | CO_1005999128273173227885042 | 10059991282731732278850427257319833510699695858424696412042802179974493166613343425386252777499092763063057068386389517332370658189979542982799590592880423 | 545999555644539145772720899924279455508436971495965244967102609803604820319228597067558231312497329259116299831609086163658189158626766853488469181184141 | [
[
9.9,
0,
0
],
[
4.95,
8.57365149746594,
0
],
[
0,
0,
30
]
] | [
[
-0.006005246305409365,
0.0007729169379712326,
2.996415883462037
],
[
1.22553753073142,
0.7151451716384865,
3.005745634507356
],
[
2.46656971919277,
0.005156826304117195,
3.013587841014156
],
[
3.709415301592552,
0.704590597378607,
3.005789331249435
],
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.475_scale0.005_perturb1.xyz__index_0",
"monolayer_alat2.475_scale0.005_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4394359677173797685897660 | 4394359677173797685897660873981200879415112889065625314612904635522798473966740532444932083290732144471609905981530786094155067217028831482062794151913789 | 2025-04-16T18:08:14 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -582.765516 | [
[
-1.38281572,
0.12289923,
-0.12405728
],
[
1.3304227,
0.4088094,
0.24448521
],
[
-0.35025444,
0.09276452,
0.05919531
],
[
-1.12924285,
1.3363121,
-0.11768085
],
[
2.25947424,
-1.03760751,
-0.05892817
],
[
0.39805159,
-0.7826799... | [] | null | null | null | null | null | null | 2.487032 | 1.271186 | null | CO_7486995498684009843402883 | 7486995498684009843402883847926178917147531120084147919964236824556125056374200083273388996990626914335972722644358849319925801712700884706964204250549093 | 5530234694998895717220117059782422924236477732049823600747042820355989474470706520257025679527732777960477264393992795162153767739521502221049827997863129 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.711024641549999,
6.355324590798784,
13.392562056
],
[
1.1984959659,
0.6721508143313965,
13.371971248
],
[
1.275322140225,
0.7798794615401791,
3.51063736
],
[
2.5105088793,
1.487794533677853,
3.49674972
],
[
6.111409658174999,
6.377037650689... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp300_step64"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4407526164853231550370347 | 4407526164853231550370347266161290084619125457338518543224155225457863011382891915569236995890905813955507462709152322012578427219754090807501548413785909 | 2025-04-16T17:41:23 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -580.436128 | [
[
-1.61310193,
-0.13507441,
-0.18206262
],
[
1.85634241,
0.3775972,
0.44917431
],
[
-0.43504896,
0.23626789,
0.13759562
],
[
-1.55593213,
2.11194857,
-0.16633301
],
[
3.53592003,
-1.49438816,
-0.13532678
],
[
0.43498453,
-0.8418... | [] | null | null | null | null | null | null | 3.841125 | 2.061909 | null | CO_1056511775114556037257749 | 10565117751145560372577496864956507399171783091841848738454774217962391080443990862615113674358070520820353222056232186318016417314162133565530325110046602 | 12374465236895617266872610116814696584597289734929670771695414803956888221742986180867370715554453133491270829005710683808739738953086409132947799876667039 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.71110776135,
6.321745273646603,
13.244224816
],
[
1.17947077545,
0.6464433547704131,
13.206799248
],
[
1.306546566375,
0.8269630529862704,
3.592813456
],
[
2.536544640675,
1.536647429442926,
3.563892376
],
[
6.081817308525,
6.35693058654233... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp900_step65"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4407275982786754816564536 | 4407275982786754816564536501112107121291076710169227091288528627098061266862538313123935125176373740213658388865836935109183693674720431014694164621554199 | 2025-04-16T18:12:40 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.702326 | [
[
0.73568593,
0.70848287,
0.09620416
],
[
-0.24834446,
-0.19114577,
-0.18516031
],
[
-0.87858617,
-0.0265167,
0.30208905
],
[
1.10452227,
0.25441002,
-0.2244721
],
[
-0.30194007,
0.01316621,
0.09833466
],
[
0.07076303,
0.1709520... | [] | null | null | null | null | null | null | 1.155457 | 0.589454 | null | CO_7219021508252999913575328 | 7219021508252999913575328316932501159897995062230742061658045511797631186095712446082741412469279903286041956444128831014174752508749372115889516840864453 | 6667695777247001646116231646796028209725762017896103098459572159920139568640047926440005303764187648831042320420644335439519136412821315909259136563949449 | [
[
9.976,
0,
0
],
[
4.988,
8.63946942815356,
0
],
[
0,
0,
30
]
] | [
[
-0.007776570731299363,
-0.0106619063593081,
3.001966212766922
],
[
1.253530727865433,
0.7157806886415169,
3.002299669263614
],
[
2.505977963633047,
-0.0100941559622521,
2.985738469929243
],
[
3.726732819975426,
0.7093332854121948,
3.002063593781221
],
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.494_scale0.005_perturb1.xyz__index_0",
"monolayer_alat2.494_scale0.005_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4417477618604012778827277 | 4417477618604012778827277693547158358001991951457804135984198345205884885373799072166581531088800279870555820096752576500172190802717102829823863825978150 | 2025-04-16T17:35:49 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -254.258958 | [
[
-1.41699669,
-4.70428964,
1.07170813
],
[
-2.16975804,
0.54452311,
-0.28814316
],
[
1.59527694,
-0.7233011,
0.9112875
],
[
2.02507974,
-1.05877914,
-0.08303252
],
[
-1.73675266,
0.20394167,
-1.14779103
],
[
-0.42789913,
-0.054... | [] | null | null | null | null | null | null | 6.768703 | 3.194777 | null | CO_1186874439505462730819032 | 11868744395054627308190321975618634482240854482026947484560543849265634286163840800512298010396355164799894374893868796922029573979681046666921716421575253 | 3082946853823951713755166120890868615238737162219026949970434371231111548744294525078013382581550947413693337190782373896839267407817100278690545400535194 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
5.172497530199999,
7.76379180250754,
-0.9141422999999982
],
[
6.4353000217,
8.388600677630773,
-0.8297286000000028
],
[
7.6026454375,
7.644444870902039,
-0.8886459000000002
],
[
8.797821985099999,
8.400226369619084,
-0.7874213999999995
],
[
10.10... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step920_bot.xyz__index_0",
"monolayer_from_AA_4x4_temp1500_step920_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4424774275057922472361329 | 4424774275057922472361329946720229969821589043571455813749249575513158814561879871290696244573957821217048190439160526531636491065976817131910102397129054 | 2025-04-16T20:37:32 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -513.833457 | [
[
0.65769227,
-2.38738117,
0.62079093
],
[
0.97978098,
1.46100994,
-0.71853238
],
[
0.30988823,
0.09308014,
0.00470031
],
[
-0.43956793,
2.46378092,
-0.38603595
],
[
0.12372019,
2.67774231,
0.28793737
],
[
-1.41405864,
-2.362725... | [] | null | null | null | null | null | null | 4.601923 | 2.169315 | null | CO_9444860888958960478492686 | 9444860888958960478492686652431373896460448591949844333584896183526589232291336438690406396821165939466379288098966754257762601461187280824264208270361920 | 3205298279478689804721760172550497285519036182902614912812524215690812250240456184827343738630768585741833870752526199527437795006332708546625131513241136 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.931518390699999,
8.242841988879897,
-0.2981826000000005
],
[
1.238102452,
0.3576918054581872,
-0.2260253999999975
],
[
9.822540430299998,
0.300411354647404,
3.5598522
],
[
1.2092497256,
1.001219643185361,
3.5736723
],
[
7.4233388725,
8.1766... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step460.xyz__index_0",
"bilayer_AA_4x4_temp300_step460"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4411363475817435125493872 | 4411363475817435125493872004080433855938320205469798928488063570608175223111347585930414956043292350672767875951204976018530425609969999707104527714146802 | 2025-04-16T18:01:36 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -509.10281 | [
[
3.22485612,
0.80496972,
-0.17877941
],
[
1.03490458,
-1.06987855,
3.85553303
],
[
0.06482003,
1.50738345,
-0.61206536
],
[
-0.86578979,
1.76376182,
-1.89872244
],
[
0.11895309,
-2.00880835,
1.01877927
],
[
-0.64484972,
-0.2647... | [] | null | null | null | null | null | null | 5.070205 | 2.852551 | null | CO_4771015667788854052107642 | 4771015667788854052107642989223552440514359347832787552514500208391769685294088621499439152779364201101601522582372816773350982031402492358423346945696224 | 9116856775823600988202623286435523245880488794332351290018753153324537495812608410157759677336664042091695219495860860387886835978300609877286623146662851 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
7.033302657941721,
7.079509039908923,
0.008951778773818399
],
[
1.734677115318422,
1.837690812074486,
7.003802846237173
],
[
7.101065544756752,
1.731767282518926,
1.788766524718527
],
[
1.837404769148257,
7.106084944137186,
1.755888150826919
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp300_strain0.0_step649"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4414783667527512209787411 | 4414783667527512209787411096292776152992488416299108948196022181650387391798077695307641377809570664110091726855594712167043182373555545922782925918170852 | 2025-04-16T18:42:23 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.399874 | [
[
0.81832173,
0.57998855,
0.46391957
],
[
-0.02966494,
-1.1020271,
-0.2750828
],
[
-0.50963899,
-0.06453988,
0.16599029
],
[
0.2427277,
0.43386244,
-0.16869404
],
[
-1.89185436,
-0.47922963,
0.76609374
],
[
-0.32325992,
-2.03577... | [] | null | null | null | null | null | null | 2.150855 | 1.208125 | null | CO_1761235334537182245844339 | 1761235334537182245844339294970160547426513396495924224882886781735701431686356687455126940868624459414073834070720277169440161847925663851992957916512937 | 5209590042188192512754640627609979114763396967174304482317229921227593301174457204417637067845093832970796993888987386615750371207855936710165351450892083 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
1.2113938812,
0.7294743444500511,
3.496722
],
[
2.4548967045,
1.464351747781322,
3.5847051
],
[
3.7026974032,
0.731769288906656,
3.4695573
],
[
4.935466334699999,
1.432587311916561,
3.4700331
],
[
6.1980961283,
0.7555156793208024,
3.36026... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AB_4x4_temp300_step50_top",
"monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step50_top.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4801183861865030146344362 | 4801183861865030146344362018373024742289790830453671775173728789180523109079142811652318362379925133307317471300054385680212837630679692724780329416240613 | 2025-04-16T20:09:21 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -417.827097 | [
[
-0.59995865,
-1.1181352,
0.22222422
],
[
1.73284427,
-0.4187786,
-0.62906652
],
[
-1.11462547,
0.50728146,
-0.03821647
],
[
2.84861529,
1.12359404,
-0.36877342
],
[
0.1323854,
0.61931571,
-0.88661368
],
[
2.08530378,
1.2600457... | [] | null | null | null | null | null | null | 5.733284 | 1.881959 | null | CO_1515435737430824963467084 | 1515435737430824963467084983117732468310655347037781120354949797684623173524294364140561697749139271433634399662896984922377078395996759810939954166148778 | 13058689751806495288406651373998350150822230476981248852233947276501912652835788539049586052138502444800508919505048373002828067133731696407855572396757573 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
12.92757371886041,
7.105711656818724,
-0.4428641999999989
],
[
9.094883091198414,
6.978019936586628,
-0.3998714999999997
],
[
10.52901131741136,
6.567753956101158,
-0.4003644000000008
],
[
10.82583898349446,
5.168569620068437,
-0.3837341999999992
],
... | [
true,
true,
true
] | C52 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 52 | 1 | 3 | [
1,
1,
1
] | [
"bilayer_twisted_p1q2_temp900_step270",
"bilayer__nvt_md__bilayer_twisted_p1q2_temp900__bilayer_twisted_p1q2_temp900_step270.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4834585262942741532674156 | 4834585262942741532674156643967172623245271034035216525857376761762425904923344125283081696732982375069572553904450456497557999934009551598530351712067074 | 2025-04-16T21:52:07 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -16.129292 | [
[
0,
0,
0
],
[
0,
0,
0
]
] | [] | null | null | null | null | null | null | 0 | 0 | null | CO_5999659087305936265625456 | 5999659087305936265625456462618890922404827625147142552114999898867444045268571248027861920029835087139404551153131156505651267884424625517827067902328277 | 5999659087305936265625456462618890922404827625147142552114999898867444045268571248027861920029835087139404551153131156505651267884424625517827067902328277 | [
[
2.458,
0,
0
],
[
1.229,
2.12869044250215,
0
],
[
0,
0,
30
]
] | [
[
0,
0,
3
],
[
1.229,
0.7095634808340501,
3
]
] | [
true,
true,
true
] | C2 | C | A | [
"C"
] | [
1
] | [
6,
6
] | 2 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.458_scale0.0005_perturb0.xyz__index_0",
"monolayer_alat2.458_scale0.0005_perturb0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4835135754333112624122177 | 4835135754333112624122177552576098910785580407805292999286884093651866064670415903728756318404322138928724456768163465091155695444358042057224890361178797 | 2025-04-16T18:35:06 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -511.741731 | [
[
-1.25801852,
1.11495749,
-0.46306569
],
[
0.31906059,
1.68736285,
-0.38113559
],
[
2.16666933,
-4.22376596,
1.04602116
],
[
0.59127351,
1.33784677,
-0.10892213
],
[
-1.55876677,
1.11462786,
-0.66078744
],
[
0.48207065,
0.61561... | [] | null | null | null | null | null | null | 5.540055 | 2.561144 | null | CO_3256199374255991948789080 | 3256199374255991948789080411623270390550052848087830301777885958610067259753739693751352359198906994151351375053584460934223507364750653879916682770658004 | 6129355114689616749626658895636174709248957130878970944192334115221040397635768651376299631025749954819229284956907528721710010940328273505493553359211042 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
5.048753051199999,
7.792683715246831,
0.241776
],
[
6.264749333899999,
8.507280627127683,
0.2400645
],
[
9.694060784899998,
0.7607135457801879,
3.2186403
],
[
1.1064141161,
1.383545383806986,
3.2978715
],
[
7.5347807337,
7.84637487839245,
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer_AA_4x4_temp900_step770",
"bilayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step770.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4813739058825673441883433 | 4813739058825673441883433840628459008519041558203170426143466669996092122007051983584392178747510523020450585092832644803594387762017994899728282000062147 | 2025-04-16T18:52:40 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -256.379236 | [
[
0.25246234,
-0.24239479,
-0.0169571
],
[
0.03290598,
0.1678404,
-0.03481416
],
[
-0.37778756,
0.01718893,
0.01606656
],
[
0.17575478,
0.12820585,
0.01390535
],
[
0.01816723,
0.11194359,
-0.05114206
],
[
0.1168076,
0.18628701,
... | [] | null | null | null | null | null | null | 0.531879 | 0.263106 | null | CO_8675922456615833395619647 | 86759224566158333956196478778745306384745258120006553892897985490983246499070731817711427618675615733667225111055900482858993240769858045744277906012785 | 463593982189445193589276621035735282243781719783956014193365017970343596941802447774072090827240762208981696684737074022161637366383051449548431617989103 | [
[
9.596,
0,
0
],
[
4.798,
8.31037977471547,
0
],
[
0,
0,
30
]
] | [
[
-0.001957922505911422,
0.001407926936477625,
3.002101414467711
],
[
1.199349876158446,
0.6912788417208842,
3.000957819811893
],
[
2.402646949693072,
0.0007311395314050894,
2.997534123387892
],
[
3.596700852327641,
0.6913908082800085,
2.998496695179555
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.399_scale0.0015_perturb1.xyz__index_0",
"monolayer_alat2.399_scale0.0015_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4813244320778403283923914 | 4813244320778403283923914871736548170815320369217233497723266038543996604306134919668269609651873432411974031423762302314134696966165437241694711763119692 | 2025-04-16T20:50:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -576.667193 | [
[
2.12607761,
-0.41311161,
0.44052723
],
[
1.42534831,
-1.17175579,
0.19585711
],
[
-0.7076677,
1.19835131,
-0.05036091
],
[
1.73965884,
-1.03159901,
0.46712446
],
[
2.94042719,
0.98942793,
-0.89946285
],
[
-0.66826804,
-1.35295... | [] | null | null | null | null | null | null | 6.437835 | 2.666701 | null | CO_9649023405286606699698075 | 9649023405286606699698075961703805784326262732159985509585156488049616446295057262471256350162564706755013325051735194830920760488330106987632330462666957 | 906918481068344147007045896618217705020055370964004090664343028189480392463366676959022994585185720145335217915847401480785813836477754616247490027162321 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.63616254225,
6.194405315891193,
13.540966616
],
[
1.167814665525,
0.5301388939464619,
13.572640472
],
[
1.4268239859,
1.013117089182198,
3.516491752
],
[
2.644261541775,
1.745690987698858,
3.468284376
],
[
6.076685178525,
6.174075063357201,... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp1500_step157"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4814625096489726171621368 | 481462509648972617162136876558976692891611192022964106500873992919835753836329499278334744079307796903533842674782795070996828797334178989274521877911975 | 2025-04-16T16:33:06 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -207.319086 | [
[
-0.587531,
4.1520258,
-0.32079615
],
[
-0.98247505,
-1.30540961,
0.5894552
],
[
-0.70048408,
0.21152996,
-0.24185969
],
[
-2.61808406,
0.01200175,
0.00638538
],
[
-0.44790739,
-5.30209395,
1.02034922
],
[
0.98860807,
4.3493336... | [] | null | null | null | null | null | null | 5.827857 | 3.121549 | null | CO_3849346048233179790170740 | 3849346048233179790170740279013809848777178022615651921031599555397607721574410314630262296364502306486024422119773481193475771607229319601398722276761861 | 24974930165788889247159063318544549797154843114190271016062679497786665822926767544326158977614808228590971790935412846999211208896865413223107259725174 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
12.95058122174971,
7.169870359875192,
-0.006179700000000565
],
[
9.210520213115426,
7.109263111146166,
0.06880170000000001
],
[
10.57383279611756,
6.691736280385997,
0.1704054
],
[
10.91551989124815,
5.310437216435787,
0.2030169
],
[
6.8261749062... | [
true,
true,
true
] | C26 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 26 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_twisted_p1q2_temp300_step400_bot"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4812306010906079123092504 | 4812306010906079123092504183061691819152913304268469952352483179247246116389542877364314124978926288691858136907096580234831469568100681990503251079102572 | 2025-04-16T17:29:12 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -512.459443 | [
[
1.41137479,
-2.20367066,
0.22800117
],
[
0.66523114,
1.51729184,
-0.41955447
],
[
-0.77074017,
-0.21206575,
0.20079234
],
[
-1.04258312,
-2.17324392,
0.51605144
],
[
-2.12796231,
0.74181696,
-0.54061588
],
[
1.37511284,
0.3881... | [] | null | null | null | null | null | null | 4.538964 | 1.929226 | null | CO_5268664965136404480882250 | 5268664965136404480882250029913320696150362301330643709375664331355005537711380559709318944825658164066787386199331138425987340082153867914983862473604090 | 8058899752014137840075940656635504958665741281825801029917400883608783950826600170577519177687806539489785594672829671228957237149450082528581419600882831 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
7.075757427702766,
0.0393686480805722,
7.103810462151465
],
[
1.756217839468035,
1.74345644375948,
0.011061061017851
],
[
0.0225188431021242,
1.797206283811026,
1.756911621515747
],
[
1.797105699630953,
0.040779954307547,
1.76990539155975
],
[
0.... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp900_strain0.0_step2112"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4818655373578994229983862 | 4818655373578994229983862672513155870937134716998082524746868879645500443234635680080793471017123667480036056951292336283052164814161310684217586032170732 | 2025-04-16T17:56:50 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -208.180732 | [
[
-1.31638334,
-3.93079095,
0.25591187
],
[
0.08398193,
-1.60314408,
-0.58441172
],
[
0.67545128,
-2.11904756,
0.06090029
],
[
-0.67619885,
1.32273903,
-0.86303148
],
[
-1.77965629,
-0.02733217,
0.74151991
],
[
1.70726975,
-0.96... | [] | null | null | null | null | null | null | 4.153249 | 2.178737 | null | CO_1385578991065485194364454 | 1385578991065485194364454947959202770251111731760396104052389307691924063212917389044224651798945059190102759477222785628986745858954108097255295689079919 | 9645634052646602542414334318098437108852202302741996165657171279524612028920130972453222905819289098318725368001774002245567709510945237847281888289411563 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
0.6053868550333674,
0.779895013826952,
3.5726706
],
[
2.974963541206554,
0.1841421487273203,
3.7863093
],
[
4.350363019343589,
0.6161412655534985,
3.7875483
],
[
9.832951068021329,
7.273159330149777,
3.8066826
],
[
11.20182880813684,
7.672124... | [
true,
true,
true
] | C26 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 26 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_twisted_p1q2_temp900_step370_top"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4820454737180635651658679 | 4820454737180635651658679007163032737648492171536210605110283251414851056245706508625943554141362788288556275566090606972327024134488432144848748645890514 | 2025-04-16T21:09:02 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -515.773962 | [
[
-0.3985849,
-0.00313509,
-0.33355589
],
[
-0.30128828,
-1.12363129,
-0.37054887
],
[
-1.86273214,
0.58208041,
0.08396207
],
[
1.48937369,
1.46197037,
0.44943902
],
[
1.88516344,
1.51952183,
-0.31566316
],
[
-1.37190401,
-1.210... | [] | null | null | null | null | null | null | 3.058397 | 1.575621 | null | CO_3398948793753099936640374 | 3398948793753099936640374248189650848012125471562080557540442299317053565392621783550784078449914064536668671531318212649097539770320295529421449200100958 | 1389962886505960512911075269382274215032622271341541453959230754963613130985210278746176194640769688492153076000300837592873206148998209434724038106226762 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9518693321,
8.486375080110127,
-0.04661009999999877
],
[
1.2480874275,
0.6755789281737496,
-0.02581560000000138
],
[
1.2317668104,
0.7528172666190176,
3.4927872
],
[
2.4453990595,
1.446638082881191,
3.4877088
],
[
7.3898207885,
8.4805390080... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer_AB_4x4_temp300_step120",
"bilayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step120.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4822895064774203206343065 | 4822895064774203206343065834744070085978697430547124292373122343385421658765129865853004222682070322802526890244648022981805696312631024305624553088645101 | 2025-04-17T17:56:16 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -581.984504 | [
[
1.05772898,
-0.97238069,
0.45853011
],
[
-1.59704287,
0.27515023,
0.22205306
],
[
0.12484084,
-0.42908803,
-0.12108183
],
[
1.38118046,
-1.70667199,
-0.11877354
],
[
-3.23718959,
0.80634688,
-0.25738326
],
[
-0.64832732,
1.236... | [] | null | null | null | null | null | null | 3.346018 | 1.568986 | null | CO_4499579149133472211106526 | 4499579149133472211106526472719139495367873570516365397980386083464609803275691624050750953561968437551718833076086596279472064148170003669686910392752463 | 10590413558625700193922486781522731620535273679589245621329905172591927310308154272436722647949280004586545500666977530053271093308559554377267334039857739 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.68756296875,
6.363897714625652,
13.369220104
],
[
1.273618628025,
0.6592707630511002,
13.391822488
],
[
1.277347630725,
0.8049799255411914,
3.555775896
],
[
2.476101386325,
1.54690410457603,
3.539666832
],
[
6.22047781065,
6.350083858506789... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp300_step73"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4821235164501674576883954 | 4821235164501674576883954814262942010555844193647111391476892964604064450412955352941203788128401507522367089320351912027584843593227954149471855126305374 | 2025-04-16T18:36:30 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -256.981453 | [
[
-1.05185385,
-2.22443318,
-0.03552878
],
[
1.76528733,
-1.28011459,
0.29816105
],
[
1.00461571,
-0.46427225,
-0.15162308
],
[
0.12019601,
0.77418338,
0.66139113
],
[
-2.15520983,
-1.68128208,
0.06582828
],
[
2.35119264,
1.8203... | [] | null | null | null | null | null | null | 4.243452 | 1.906864 | null | CO_1309394792182695039832491 | 13093947921826950398324910251365367363587340675297672417478627754717883696705724509956565712819910191590833570531852771518894280457902341966127261484640767 | 4446937617359156348994793211932949791086783953419592534409955488604422942998480290360222201024866475841877862351733693494196621098741920826351572714752895 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9604683367,
8.453982514634458,
-0.4504017000000005
],
[
1.2266148618,
0.6215836054748319,
-0.4661009999999983
],
[
7.393792297899999,
8.433509383107609,
-0.4644722999999971
],
[
3.7242749779,
0.5846649374942376,
-0.4964718000000019
],
[
9.91010... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AA_4x4_temp300_step200_bot",
"monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step200_bot.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4823730671729292263826718 | 4823730671729292263826718764684488747734525450982933540117597635219670508971767420682173097521563505694600948972671716392604383102613039540777535156077808 | 2025-04-16T20:46:51 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -253.888077 | [
[
-0.79800778,
-3.82054885,
0.27614543
],
[
3.40916848,
1.32067646,
-0.55326114
],
[
-0.74266727,
4.61062123,
-0.92857528
],
[
-1.22414869,
-2.54970127,
-0.12538834
],
[
2.37930277,
-1.89344645,
-1.93232361
],
[
-4.15340343,
1.6... | [] | null | null | null | null | null | null | 5.852854 | 2.876489 | null | CO_4391064300721322978219955 | 4391064300721322978219955380125391832717736903697056721230609242484110430289487598806469645096478356918712096627760077142705693502635000719672291444066797 | 7335658628772435325342394372282822118592645964841777453500764864818436994660824998609724483378475870314631480988333637756459199430863302459906051213182944 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
0.1058445364,
0.0933392404360416,
-0.08786850000000257
],
[
1.3037723198,
0.734089338054072,
-0.06682139999999848
],
[
7.5266062021,
8.501626094387825,
0.1423167
],
[
3.8543369561,
0.7627451471535895,
0.0290646
],
[
5.0570701091,
0.0181429209... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step800_bot.xyz__index_0",
"monolayer_from_AB_4x4_temp900_step800_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4849694856938799357094033 | 48496948569387993570940333012070960739241910374466754904791553802584572979164537962653829683219560740391371372650565178779905995248154320029331813925814 | 2025-04-16T17:29:28 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -255.054172 | [
[
1.23726492,
0.22632988,
-0.01107989
],
[
-0.20752318,
0.1025723,
-0.1380919
],
[
-1.85677282,
2.65264043,
0.37344296
],
[
0.54440793,
-3.02861544,
1.23068342
],
[
0.6822768,
0.01586936,
-0.29253163
],
[
-0.18652634,
1.78114639... | [] | null | null | null | null | null | null | 4.349534 | 2.160117 | null | CO_6082490602349923485292461 | 6082490602349923485292461050489490677106566875650961103688951737399054514528004823345335830891650393672097895721374880985902493054742486092172823495647868 | 8020121602176888393207229952287237726786430530978624765444378662020238436950467774188638652165505484050432735576635045120295496682885411187674269532063988 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9361854245,
8.477435419258406,
-0.4749027000000012
],
[
1.2631075599,
0.6792828093595543,
-0.4756160999999999
],
[
7.448517122,
8.48479186217703,
-0.5369747999999994
],
[
3.711466197,
0.7228105006714591,
-0.4090161000000023
],
[
9.8620214478999... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AA_4x4_temp900_step60_bot",
"monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step60_bot.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4852227285685624638249973 | 4852227285685624638249973279602002551585177778610497590007358730218055339873048747885169798303638114128021340973752183629366264972276467541212585890779035 | 2025-04-16T17:20:02 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -572.187507 | [
[
-3.38390108,
-2.91454233,
-0.20181714
],
[
2.94097778,
4.26462034,
0.27804614
],
[
2.17378349,
-0.46387991,
0.43820092
],
[
-0.44124325,
2.35036604,
0.17130202
],
[
2.23340936,
-1.83191233,
-0.94258526
],
[
0.91375046,
-2.2666... | [] | null | null | null | null | null | null | 8.607497 | 3.72228 | null | CO_1090210778144832448722443 | 10902107781448324487224438096311676207048321294111396585283636802071205150442311516988102695227338129542087427620204046682824726279877741346996449398100295 | 6434507072885354016499182044939513540227505722860947012671976083711343417962977600457984584887062904415863356011805868114576746570139265849573701626489155 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.68428313835,
6.311457729990614,
13.516109896
],
[
1.166370422025,
0.5040847078649382,
13.508637648
],
[
1.28673598995,
0.9154451121335521,
3.680591936
],
[
2.59336904085,
1.53485404511439,
3.788481552
],
[
6.095495766075,
6.274544804494568,... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp900_step117"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4866754661744695429884899 | 4866754661744695429884899335432301777471296771577266201687437425371467016365970910895224602749479442693161870535662728839537120123436000292655321539615236 | 2025-04-16T21:30:02 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -256.634924 | [
[
-1.05213287,
-0.58977602,
1.30426371
],
[
0.51033102,
3.05606222,
0.01475833
],
[
1.52448736,
-1.08759383,
0.03134613
],
[
-1.65615654,
1.44723638,
-0.31855141
],
[
-0.43064211,
-0.45155081,
1.09491017
],
[
1.38898473,
-0.1630... | [] | null | null | null | null | null | null | 3.490342 | 2.058407 | null | CO_4006067478459865406051740 | 4006067478459865406051740606078053049512221947843797288354914301100790752083229212784943491415774503811812350355796773221826046080471670803585697130293036 | 4001751913938545130647381378755299214888163814702917340023371365736453241979818631968006599177429894974555060311072330658403061516478370830784288410184976 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.8577739571,
0.0623729458808456,
3.5851773
],
[
1.2125540088,
0.7449818706025696,
3.6365646
],
[
2.4344835465,
0.09593518501206641,
3.8087598
],
[
3.7031229115,
0.7967027424700344,
3.775569
],
[
4.9131892916,
0.08777385496559681,
3.73742... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step140_top.xyz__index_0",
"monolayer_from_AA_4x4_temp300_step140_top"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4873530662869162343553668 | 4873530662869162343553668476794502528593575799697130328316759047591495405201240688389918241650651510518217799061602255290321755238178041172910264574167037 | 2025-04-16T15:44:44 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.032898 | [
[
0.27964806,
-0.49994054,
-0.06960652
],
[
-0.29254767,
-0.83642608,
-0.37432357
],
[
0.47294111,
-1.07315795,
0.3586035
],
[
0.51313452,
0.83112211,
-0.71010424
],
[
1.00366306,
0.92245208,
0.35913442
],
[
0.2115881,
-0.277840... | [] | null | null | null | null | null | null | 3.262194 | 1.55161 | null | CO_5760115525378162592099668 | 5760115525378162592099668442116756860876967590918608979855418344800748212023984220418451771217584298915242868201661596404375848945385914323260087267968823 | 7423913772638376665089695365341266244453048573319389302290800586058657055769673570536291419919510839581387673058363487540162147707683566279838600859629233 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
1.2415127795,
0.243023226914468,
3.2320743
],
[
2.484333981,
0.9386372353774416,
3.302511
],
[
3.7075689827,
0.2347226256070696,
3.2820423
],
[
4.9282103607,
0.942560312962268,
3.3762339
],
[
6.1473658367,
0.2078812708444472,
3.3595917
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AB_4x4_temp300_step1310_top",
"monolayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step1310_top.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4873920635406969565569264 | 4873920635406969565569264915731165096104502043534979358641891245210284941459422399242962827287180186999805314113707606389634065883954441911624625914748572 | 2025-04-16T16:34:13 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -251.722813 | [
[
5.28666325,
0.53676003,
0.69842074
],
[
-2.11827407,
0.99716344,
-0.64134319
],
[
-1.85828483,
1.3913739,
0.12686365
],
[
-0.55478306,
-1.1301763,
-2.74922662
],
[
1.54748502,
-3.07979882,
0.62600441
],
[
-3.53599269,
0.724973... | [] | null | null | null | null | null | null | 6.263536 | 3.705779 | null | CO_4558874366867462848306893 | 4558874366867462848306893963390089243945801910097167827495528347285212171400856340811903071659138475125177098389966753306621987943422642131767382393633449 | 10170310268035928082154045604812863763673655846476938690073452100542045079597958809537309269730681083017319050711926463046158508871441661218787210858924743 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9452799927,
8.249162393656984,
-0.8131331999999993
],
[
1.3671549634,
0.3816847171048912,
-0.6977555999999971
],
[
7.5653893289,
8.228947311026843,
-0.6995046000000009
],
[
3.8274188603,
0.4637086585835704,
-0.7142879999999998
],
[
9.9455261823... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step340_bot.xyz__index_0",
"monolayer_from_AA_4x4_temp1500_step340_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4871190137846035598715972 | 4871190137846035598715972620580437825383062583309875097485986852074872603465304896322493203287518802308898546422980338313726403292800726305858954678449512 | 2025-04-16T18:28:24 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -418.968492 | [
[
0.34921604,
-1.66415311,
0.22197204
],
[
0.2014308,
0.43641245,
0.44176419
],
[
-0.28959076,
0.37440946,
-0.14982165
],
[
1.39911888,
-1.83312782,
-0.10551147
],
[
-0.02368569,
1.29315316,
0.11648513
],
[
-1.79099103,
-3.41396... | [] | null | null | null | null | null | null | 3.927272 | 1.637869 | null | CO_1283356634458085528699258 | 12833566344580855286992589198883855289826006634343427010676545369653046342975786472535872541565062226742022822105370903490875654202918654430666822187207731 | 7621550379127660864949065296372146994455912856042656341091690027528838166689324536672522413472361635598286070937008118132508492218158180197576405490587912 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
12.66208291418972,
6.929725206939192,
-0.1918422
],
[
8.92544850757005,
6.760193581680019,
-0.2954363999999998
],
[
10.28825031538456,
6.351183591132244,
-0.2174852999999999
],
[
10.61079409488446,
4.993358177094326,
-0.1927517999999999
],
[
6.52... | [
true,
true,
true
] | C52 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 52 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_twisted_p1q2_temp300__bilayer_twisted_p1q2_temp300_step710.xyz__index_0",
"bilayer_twisted_p1q2_temp300_step710"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4856955911587450117359092 | 485695591158745011735909200836253642821824212647030732653824192874978913902357364026773300525839275404059162000360224489242933377541156446171814644283655 | 2025-04-16T21:09:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -575.315682 | [
[
-1.25906078,
4.53272017,
1.17215559
],
[
-2.03347888,
-0.738959,
-0.50874592
],
[
0.103559,
-0.22377585,
-0.95622107
],
[
-2.45381067,
1.76004979,
-0.14451458
],
[
2.28103028,
-1.40010719,
-0.12994513
],
[
-0.70511148,
-2.9147... | [] | null | null | null | null | null | null | 6.443108 | 3.0357 | null | CO_8945598451159433552949208 | 8945598451159433552949208219103753646253563608782462869516834397951084863010613959226442402613493811129362293995188427952997268294322883026980478268805559 | 11494438595786890786096800031008230788936844435800915465544782682719860215706704827204966721505497006601098483252290116826130015459792881520755665842299928 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.740194034175,
6.243019332838088,
13.164949328
],
[
1.26017507265,
0.6334585938741061,
13.26956012
],
[
1.331914448325,
0.904615191879399,
3.84586172
],
[
2.584215103125,
1.620666169159838,
3.808678912
],
[
6.130015182374999,
6.3278029971137... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp1500_step85"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4860821207991947906055418 | 486082120799194790605541819308602421592527820096272463503137765771844882599316315945837220357812633426423336791931334565424110173766992837855778524346150 | 2025-04-17T17:45:49 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -512.191027 | [
[
-1.13377692,
-0.51301655,
1.49616373
],
[
0.44216764,
1.50079548,
0.95114456
],
[
0.17426382,
-0.09816287,
-0.54922282
],
[
0.21406391,
2.24493968,
-0.28483637
],
[
-0.79196138,
1.76727216,
-1.32267475
],
[
1.79800309,
-1.6367... | [] | null | null | null | null | null | null | 4.014387 | 2.062009 | null | CO_8300652758476521597366939 | 8300652758476521597366939464742856494446315278074524524716656062092822301085024350596979489729631728821582199149647573497684648310922233867113012822113949 | 5873620659319631573832853925403246298002194785569830118704377363014141488234997158830551269062037492372397719394649271085264316878156095232614966404803190 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
0.034208928437619,
0.006856215785442399,
7.083242809974305
],
[
1.759310145476187,
1.736491966697535,
7.101763591858036
],
[
7.100889540212681,
1.745059819565647,
1.821420130286889
],
[
1.786724488152479,
7.04861889182413,
1.774894224722918
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp900_strain0.0_step2475"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4865666363018529566374712 | 4865666363018529566374712638157778689623003480049041546653029800385803028149486894027905785970656159635930510438891520951021737718917061746983261880622542 | 2025-04-16T18:28:43 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -258.070835 | [
[
-0.07660392,
-0.34187955,
0.06013423
],
[
0.32914881,
0.23113714,
-0.0764375
],
[
-0.17663184,
-0.04818782,
0.05716532
],
[
-0.10920952,
0.05838283,
0.02517988
],
[
0.21025211,
0.00317655,
0.02271843
],
[
-0.0326826,
-0.145608... | [] | null | null | null | null | null | null | 0.409397 | 0.20616 | null | CO_1102800111867284302321692 | 11028001118672843023216920242642227769435160687973734051378306238190806364464937218595921096791656703645532562992510735898019147475013179256859057486194975 | 10068170677793026142509766974523641414223375704662013100933238156319794773833189097721768536847693406930852899123927387081234988295958539608430629996428942 | [
[
9.844,
0,
0
],
[
4.922,
8.52515407485401,
0
],
[
0,
0,
30
]
] | [
[
0.0007628839142457313,
0.00124199764500969,
2.997188256074133
],
[
1.226304974054894,
0.7068669466523667,
3.004311531241812
],
[
2.463297186712836,
0.001340247057920698,
2.997972266141181
],
[
3.693411114085588,
0.7111606465550393,
2.997360387868676
],... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.461_scale0.0015_perturb1.xyz__index_0",
"monolayer_alat2.461_scale0.0015_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4862468859928385300442882 | 4862468859928385300442882086595445467106145720839659892439343759978680049562638497643110420591681497046222818578929920768465429034744963567914842048202877 | 2025-04-16T18:52:56 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -208.574223 | [
[
0.4641411,
-2.78178845,
-0.25126831
],
[
1.21052372,
1.01017184,
0.45320295
],
[
0.8314141,
-0.32866048,
-0.65363284
],
[
-0.7428028,
2.662744,
-0.06345248
],
[
-2.49110533,
-0.21839992,
-0.50421282
],
[
2.40143524,
-0.8120462... | [] | null | null | null | null | null | null | 2.831415 | 1.817148 | null | CO_6272648818145334740555697 | 627264881814533474055569740035878211784246352843897719097345574702581217192751244977938199375642019363088990620564178922058969979966470509647853518841215 | 8522009603962840390513072304638653092439286145591606735169672720191154490074087531670527282699455920533270222535191154274958310081725495408656778025464670 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
0.346848885381127,
0.4673654166504234,
3.3258405
],
[
7.157816964878623,
7.514506594303262,
3.4177089
],
[
4.095439315163673,
0.2137381145866748,
3.489603
],
[
9.598336432564153,
6.900587133232023,
3.5136219
],
[
10.9837697947533,
7.346803843... | [
true,
true,
true
] | C26 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 26 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_twisted_p1q2_temp300_step390_top"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4862198674185610739731603 | 4862198674185610739731603092392457554601457013668814807916329419806107230337141254301677072178282561172369778460033002843947224709033528910173216648586451 | 2025-04-16T20:22:06 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -208.467654 | [
[
-0.589344,
2.54682281,
0.07757287
],
[
0.13977763,
-0.48004065,
0.32278764
],
[
-0.55651636,
0.33202122,
-0.71184484
],
[
-0.86443901,
-0.53725803,
-0.66446729
],
[
1.52638356,
-0.34791741,
0.52362197
],
[
-0.07046525,
1.87076... | [] | null | null | null | null | null | null | 4.768655 | 1.773921 | null | CO_6715698681830911422655576 | 6715698681830911422655576447777812752489378484352720809014866642289472182110383654782076894516410859480092463499910097403481890386579311801067582062976972 | 799315758380975584298613479703616907745322576381606093513728943576281439317333335421868394004565314764849706598871520261440142941667074750570700720053243 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
13.15507451877451,
7.413231379681327,
-0.2203932000000002
],
[
9.366421209352573,
7.230141097511706,
-0.1960770000000025
],
[
10.74830238593687,
6.835684057171054,
-0.005600100000002328
],
[
11.0888616339803,
5.452050197365343,
-0.02405309999999972
],
... | [
true,
true,
true
] | C26 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 26 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_twisted_p1q2_temp300_step230_bot"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4847351014271009744708189 | 4847351014271009744708189831925267689172301282403726338560446269415852521868720497011353173347032333270365146359867794959598286322954392201395867762049220 | 2025-04-16T18:46:02 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -251.959238 | [
[
-1.28392203,
-2.67571251,
0.08106637
],
[
-0.15668202,
1.38919008,
-2.05981777
],
[
0.62317878,
2.31995042,
2.02649998
],
[
-2.99248675,
-4.13290355,
-2.08585715
],
[
1.19876441,
-0.67643509,
0.30578846
],
[
3.10349452,
5.3346... | [] | null | null | null | null | null | null | 7.33283 | 3.676434 | null | CO_1847436062287791316486442 | 1847436062287791316486442910999800993821365278240355000241357936726132096625552388170007324392799706578992691129370460462687677099903813893302656010407324 | 162466981963077286442081777456918442205803087683031183471731285427336150394037029578846120269819418020838916910419483310061073848053432217371280409089622 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9896406257,
8.476449505108386,
-0.02273489999999967
],
[
1.2804624417,
0.6377323259242936,
0.0724452
],
[
7.428858648399999,
8.480728317869808,
-0.1348640999999979
],
[
3.7800700557,
0.7228633571463303,
-0.1186916999999994
],
[
9.85898806819999... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step130_bot.xyz__index_0",
"monolayer_from_AB_4x4_temp900_step130_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4847908581727208888016792 | 4847908581727208888016792845091146009688208155968690892363028090014417619020888687111890163540173419355337857305360114759736890373346924102191223071731861 | 2025-04-16T19:04:33 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -560.059391 | [
[
-2.20132869,
0.14777186,
1.11655899
],
[
-0.00751221,
2.34594961,
1.32573852
],
[
1.9537227,
-3.99880681,
1.87974204
],
[
-4.22619353,
6.25286766,
0.6763453
],
[
4.58880944,
0.50118292,
-0.3091173
],
[
-2.56939106,
-3.49287098... | [] | null | null | null | null | null | null | 10.32636 | 4.42289 | null | CO_1899942002065374469854985 | 1899942002065374469854985340740887116086232027052459183867940270784996903078998598807705751117880017862875370300617333404533455690777509348734158860926908 | 12474989995689702540037653313208199536178809867752606964905442434026728420164024666386148797888799173284931432903281049865929191486371632076011255614175121 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
11.074587646125,
6.389096227814501,
13.192817904
],
[
1.21523684085,
0.595644653339736,
13.136778424
],
[
1.206865146225,
0.8514353873763739,
3.37981624
],
[
2.5663960002,
1.35790030171756,
3.370300728
],
[
6.076497641325,
6.304603060675319,
... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp1500_step36"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4848748637060396900133948 | 4848748637060396900133948845251141664190703503731232124652517157505353646976619427031400218233732509154580744586881269686600641887669370217895845940831880 | 2025-04-16T17:45:43 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -256.982256 | [
[
-0.17510662,
-1.06884745,
0.2839049
],
[
-0.64118424,
-0.74007479,
-0.94063152
],
[
-0.07090244,
-0.48700519,
0.2399165
],
[
0.72449907,
-0.33399967,
0.40926678
],
[
0.31371794,
1.36453429,
-0.71576705
],
[
1.70092159,
0.63212... | [] | null | null | null | null | null | null | 3.072368 | 1.607201 | null | CO_1794198668576366182901012 | 1794198668576366182901012832884385031679030054401130190714250094702080667251607154122612800088860874530539598190449009555744373784553366268473964924612667 | 2067957993965498037015091988780163109341687716350880762015837009968223836500708583460527680217914404776390048606468805174879432646209941509993247223434004 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.993293213399999,
7.248195590571935,
-0.2116289999999985
],
[
6.2403081194,
7.945086095711565,
-0.1091811000000007
],
[
7.452299122199999,
7.223130349989153,
-0.2552343000000015
],
[
8.6640913474,
7.948034786810518,
-0.2123241
],
[
9.89735889909... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step910_bot.xyz__index_0",
"monolayer_from_AA_4x4_temp300_step910_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4844288339934124996105758 | 4844288339934124996105758968183198064588245948050793352801571051483115493049982411236129952506713788128908730278549694686222446497034351652893962428136977 | 2025-04-16T17:41:26 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -254.277362 | [
[
1.11055927,
-0.84090329,
0.00087979
],
[
-3.89924655,
-1.75057017,
0.06678528
],
[
4.35569867,
-1.51454305,
0.25225865
],
[
-0.90201075,
-2.4621845,
1.31241904
],
[
-2.82914687,
2.00968306,
-2.36226113
],
[
4.88634522,
3.32356... | [] | null | null | null | null | null | null | 5.965003 | 3.040923 | null | CO_1103709795164552305867004 | 11037097951645523058670046649473057207891425397522775352608844859415234650902682014086748185582532780826290931872684168075240255593338919641941412278228570 | 8532982156625861073970730467686178101208923047770597478361785510154874069345404474844086349038101142984022036573283238687236023256223629880245124036729534 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
5.110960826499999,
7.958256921646231,
-1.011156
],
[
1.4529363225,
0.1645355458458712,
-1.001215200000001
],
[
7.5074770133,
7.978181848700263,
-1.044177600000001
],
[
3.8524745007,
0.1740447586966088,
-1.0416624
],
[
10.014603321,
7.91588336... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AA_4x4_temp1500_step620_bot",
"monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step620_bot.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4851645866595687290210386 | 4851645866595687290210386675313436234119000513069034542289070689790419619184311542843768135243674212303896211100460877552694782758823332503458071033689484 | 2025-04-16T16:57:08 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -417.018365 | [
[
0.62225027,
-0.32402638,
-0.53870659
],
[
1.73953293,
-1.50329353,
0.71922167
],
[
2.08977061,
0.98429774,
0.48028387
],
[
0.61572841,
-0.80137765,
0.38517895
],
[
2.60900872,
-0.20943936,
0.76289545
],
[
-2.47063422,
-3.12031... | [] | null | null | null | null | null | null | 5.93339 | 2.353291 | null | CO_5813558035470539191123151 | 5813558035470539191123151629815194406949558069172426571548270981174653371379021061383971899293409870609453690988870475589473705510779490694770942970499837 | 2340816323992663922334783012843376419940850084728928097403098684960451375312634277579798766120573183136627815825610278916126601999585727804276007950733276 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
12.73229241736707,
6.949049810547313,
-0.1212425999999986
],
[
8.903475308998933,
6.858419876494869,
-0.3516365999999991
],
[
10.2815004750162,
6.410823947742301,
-0.3879381000000031
],
[
10.67613296955107,
5.035237490556757,
-0.3684353999999992
],
[... | [
true,
true,
true
] | C52 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 52 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_twisted_p1q2_temp300__bilayer_twisted_p1q2_temp300_step660.xyz__index_0",
"bilayer_twisted_p1q2_temp300_step660"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4851286414718461062073311 | 4851286414718461062073311655890719000593482505829958963955029293137704561060474707109517736996555639030917491110760203235860060664545986206417023715213339 | 2025-04-16T21:28:46 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -252.733735 | [
[
-0.29406144,
-2.86142016,
1.13654649
],
[
-1.11783548,
-1.88696548,
-0.40179062
],
[
1.28107251,
1.40676592,
0.10514014
],
[
2.14680043,
-7.00824573,
-1.27257084
],
[
-1.59203199,
3.17586937,
1.91943977
],
[
-0.12928245,
-0.07... | [] | null | null | null | null | null | null | 7.950271 | 3.938944 | null | CO_7373981839748924977462410 | 7373981839748924977462410457874122672515290869780546417539647834807979888413349132431599871708475560565047797728706693625172063878494894092409162399701402 | 1014696477866963062152966599651326214474568194681805662601905785916534359074412261408914792747386363918433811515517392854467359429545831326635217960384677 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.802483612699998,
0.4389195695997112,
4.3971735
],
[
1.1359481685,
1.195304947137902,
4.5211227
],
[
2.3368681661,
0.4813275404673736,
4.5797139
],
[
3.6050434209,
1.137160263076438,
4.5701997
],
[
4.8807385526,
0.250843679662576,
4.3658... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step420_top.xyz__index_0",
"monolayer_from_AA_4x4_temp1500_step420_top"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4855330432023857687173450 | 4855330432023857687173450795816520744216238826951296891920924439318552550777140915081660333210577011770471627132126371046493893854129801175655859124264912 | 2025-04-16T19:57:22 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -255.650972 | [
[
-0.78021163,
-2.78967332,
0.39235211
],
[
2.38207137,
2.02666106,
-0.79885906
],
[
0.04119962,
4.83755465,
0.9825439
],
[
0.07301923,
-3.83665262,
-0.83689109
],
[
0.46821619,
-1.94149678,
-0.72318527
],
[
-2.20786182,
-1.0184... | [] | null | null | null | null | null | null | 5.305748 | 2.692046 | null | CO_2831548925159811183145680 | 2831548925159811183145680029157552737432225606801016567290611754514732896932952832988714689339422252581220137193944654814836759935263660541498717577460623 | 3900666889995909625469421990197622783825843534902283776038139929108501725225592215670498774734628811129073910036068315579821995968151331633732459825674636 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.998979130299999,
7.942245764655602,
0.0709827
],
[
1.2696542055,
0.0485091792457272,
0.115725
],
[
7.4479501227,
7.826568131243461,
0.0453483
],
[
3.7554099985,
0.0989337439322232,
0.1854051
],
[
9.9378794565,
7.952148796669678,
0.21767... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step750_bot.xyz__index_0",
"monolayer_from_AA_4x4_temp900_step750_bot"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4857144405869070651151101 | 4857144405869070651151101558601077514372661645995919625077778087313225909389979795673996887580257872874626803528550343616719990292358574361463843318025179 | 2025-04-16T22:04:30 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -251.99836 | [
[
0.62514339,
-4.65332092,
-1.19786689
],
[
-2.22153091,
1.67883254,
0.04065616
],
[
-0.64535792,
-2.6909411,
-0.67519997
],
[
1.75412361,
0.24414416,
0.30550528
],
[
-2.65097964,
-4.13326862,
0.48359914
],
[
-1.32508804,
2.0304... | [] | null | null | null | null | null | null | 5.290766 | 3.2067 | null | CO_5862842549941571706451733 | 5862842549941571706451733921019051563447704292071009436618502828596740099901075831043181426504435445625137908067447095556052898245390762386746947841767945 | 5844175532720346364947439497300137991221264019889161563575270061164942093629357871532804917384864464963288736209953799330863024240109768398630466624801347 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
1.1472977187,
1.113302438575527,
3.3269403
],
[
2.4247639036,
1.714981183670955,
3.6235848
],
[
3.6325696815,
1.026509886694292,
3.3854613
],
[
4.8540713938,
1.664788196948677,
3.2820327
],
[
6.142525020399999,
1.033546458280336,
3.064643... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step490_top.xyz__index_0",
"monolayer_from_AB_4x4_temp900_step490_top"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4881622386133050367467221 | 4881622386133050367467221685990655064743360527163524556296280015011526980753921765563486971900289363128153140154642793675219393395639799605565940128110933 | 2025-04-16T16:03:49 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -514.965697 | [
[
2.40978693,
-0.65283562,
0.10583826
],
[
-0.52819447,
-2.80057996,
-0.29436539
],
[
-0.69210826,
1.71287107,
0.08370661
],
[
0.43397358,
0.88696267,
-0.82567659
],
[
0.67829203,
0.23542068,
0.38417512
],
[
-0.84443311,
-0.7376... | [] | null | null | null | null | null | null | 3.75211 | 1.878015 | null | CO_3517104149840328550630364 | 3517104149840328550630364077078891833452572502555143714037770168180030058134827699119799898921426846750556277049573456973238678588091702209879706950295955 | 8300835148832061332185458800785255337587515790852236200549288190265156984764015916534897891252269856954129541604698836645262981186135227694129541097783138 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.789219447699999,
0.065380214591692,
-0.2043011999999997
],
[
1.1986234557,
0.796233267673844,
-0.1939262999999976
],
[
1.2703508145,
0.6241380504599241,
3.5479959
],
[
2.50152144,
1.344669745404586,
3.6668658
],
[
2.4182479719,
0.0491987897... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer_AB_4x4_temp300_step670",
"bilayer__nvt_md__bilayer_AB_4x4_temp300__bilayer_AB_4x4_temp300_step670.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4879525343292574914045646 | 4879525343292574914045646109085310123300870371875428491390582169939127094420106596576253424145616377334928552180503632950620785534646387633497246833737124 | 2025-04-16T16:04:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -515.934995 | [
[
2.14378033,
1.33533093,
-0.03913903
],
[
-1.36626449,
-0.2705385,
-0.60354183
],
[
0.07362844,
2.14872413,
0.65830413
],
[
-0.36194433,
-1.21745534,
-0.71229527
],
[
0.45633619,
-1.2295843,
-0.04484639
],
[
-0.2881451,
0.46674... | [] | null | null | null | null | null | null | 3.560419 | 1.564573 | null | CO_7205873014762662876136025 | 7205873014762662876136025443304311467061962213493054637393188929238967469938874528725888285796191858555206725062234390762702543565154238668055313016448132 | 5681300389513686348519204801358642301566818140304321049881650918808488214185394694736222010755544692755029198447963961719253750116469311195590068076988728 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9452991704,
7.892480326188057,
0.0064821
],
[
1.2936776518,
0.07723791149474399,
0.0122829
],
[
9.8183826162,
0.6046582620222144,
3.4457847
],
[
1.1882013371,
1.360788066976738,
3.4875153
],
[
7.445828201399999,
7.911795055553188,
0.064... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step620.xyz__index_0",
"bilayer_AA_4x4_temp300_step620"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4884573337945511726167423 | 4884573337945511726167423567967384267573441835572694275908226360369825361056532244472640402105182622425250450601741816232262230692758233409498128663016526 | 2025-04-16T18:55:55 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -515.866226 | [
[
0.70987094,
-0.14732543,
0.0244987
],
[
-0.9002404,
-0.33696828,
-0.00667483
],
[
-0.11695019,
1.23915056,
0.27164276
],
[
0.72340907,
-0.46547074,
-0.30523707
],
[
0.2368109,
0.28334398,
-0.18721127
],
[
0.57256289,
0.2315181... | [] | null | null | null | null | null | null | 3.651798 | 1.305555 | null | CO_1334085894635857751351782 | 13340858946358577513517823317553044762716391130099749089472399503956384117419403374189533160538451536961574368181360063352209131602686048083917087961168014 | 2717219784584207245734371783940905114527600895632228354589854167816968082819149613734772244198735127359885577907904747328352885376448662831677719048914687 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9922187692,
6.835803396319498,
-0.08240009999999742
],
[
6.2486094999,
7.544105520454703,
-0.1125572999999989
],
[
9.789177000399999,
1.703585532624976,
3.3359295
],
[
11.0181913918,
2.435695698829994,
3.4276158
],
[
7.461755650999999,
6.81... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step1110.xyz__index_0",
"bilayer_AA_4x4_temp300_step1110"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4888315438019927264646744 | 4888315438019927264646744606972579703827678256425598475929795785402112613600269260243870925938007260276014040995637571282760589048033801614581113887207751 | 2025-04-16T17:20:02 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -513.602233 | [
[
-0.38742642,
-0.92312368,
-0.48931038
],
[
0.25469303,
-1.39455188,
0.64670856
],
[
-0.67913065,
0.01096322,
2.4891689
],
[
1.75174166,
0.02690241,
-0.1327625
],
[
1.36706496,
-0.68107752,
-1.6181084
],
[
-0.4717335,
0.1737710... | [] | null | null | null | null | null | null | 2.96499 | 1.572328 | null | CO_3137886179724634273453658 | 3137886179724634273453658977999770899590655329740278437619107356419226970092740183506059701048806921527387057576922155346099596715407824644066900413903054 | 5884345633617499454519319318901225035976174134948059130091681123376582518958191230749722398005270801688531387288186327399980302517536850028555397721101728 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
7.107883375060046,
0.0191903242103092,
0.03388869399858799
],
[
1.79555912012152,
1.801522802362795,
7.104162684492286
],
[
0.0021512219374906,
1.796929624002656,
1.754627258822584
],
[
1.719423435555069,
0.0243860835559458,
1.782002576258692
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp300_strain0.0_step2046"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4876103294298413823849922 | 4876103294298413823849922190737323766872666265893863989837449021131571662009561242023719415550567213659189273439425476761046303974990158082886524023310638 | 2025-04-16T20:07:31 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -565.750835 | [
[
3.36903218,
-2.49557825,
0.18564363
],
[
-2.83353796,
2.95671811,
0.56777093
],
[
0.13071524,
1.79128971,
0.49689499
],
[
2.98826906,
0.56525406,
1.52847888
],
[
-9.10257309,
-0.95040346,
0.70213321
],
[
2.74773243,
6.17730308... | [] | null | null | null | null | null | null | 9.178948 | 3.708442 | null | CO_1131914883554829840256861 | 11319148835548298402568615778663611870270605600331046543019185897446947550833873044084701148015580225880428330948488763125007141603816987768171430501645832 | 6939602598181156419928750818937467127681305282080042817882915990695163658123805165365420199686565389028157592118047951089786562027055804926051745983015217 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
10.968994145325,
6.37971719217853,
13.1668706
],
[
1.244936898675,
0.5428330296210823,
13.071094232
],
[
1.251477850125,
0.7894426836322026,
3.455923744
],
[
2.50833275265,
1.440645490716432,
3.389769264
],
[
6.260684277749999,
6.286847063630... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite_3x3x2_temp1500_step47"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4882394209001681468165741 | 4882394209001681468165741780856993897070349262944731353768724963984213536678810630706633391018920666357754665519067069910624857678772365699178433593139862 | 2025-04-16T18:29:46 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -249.375573 | [
[
4.9975856,
-0.19912234,
-1.22008631
],
[
-6.02830475,
2.42582891,
0.98187245
],
[
0.58664191,
3.4400959,
0.60010823
],
[
1.44251179,
-2.34595112,
-0.92307667
],
[
2.39649404,
-3.86226651,
-1.80651767
],
[
-0.56007734,
-0.72590... | [] | null | null | null | null | null | null | 7.087558 | 4.120274 | null | CO_1989610008144120826439721 | 1989610008144120826439721628823407696392379961405454325840715613566698271471724438746434051957817908732909485012251855625853006555276130916154276179811217 | 3281197482437549247397669347177724147303904437604983054947181610424283011734612877740875121547849057902584143324605820580911664977656482839788093414898933 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
9.7326744676,
0.151942298580072,
4.3559199
],
[
1.2621231375,
0.8478500490035576,
4.381826100000001
],
[
2.3898551652,
0.1218479223849888,
4.1700042
],
[
3.5647261274,
0.932521425291456,
4.3006023
],
[
4.8148141982,
0.3196491475281104,
4.... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AA_4x4_temp1500_step240_top",
"monolayer__nvt_md__bilayer_AA_4x4_temp1500__bilayer_AA_4x4_temp1500_step240_top.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4875387221878484078888621 | 4875387221878484078888621695325203445786306521683158351878089581227982627607112856807739222850815077110334708945422857205980846451712711605078244349599508 | 2025-04-16T21:09:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -515.886291 | [
[
-0.01217653,
-0.70731172,
0.55595213
],
[
-0.75563516,
0.67675693,
-0.50274219
],
[
0.80530754,
0.52917504,
0.40024212
],
[
-0.04515858,
-1.01806231,
-0.24522351
],
[
1.04340547,
0.62394183,
0.78526035
],
[
-1.13821694,
-0.353... | [] | null | null | null | null | null | null | 2.683932 | 1.155578 | null | CO_1299156595066663709210571 | 12991565950666637092105714356164548688672147763294886425910996720621168177031668177570641370753567389939151021310731998167886593840134839914000481740862589 | 4888701135274610021218992216305187091532951988894521784759997439622772123259979938374376081280054520959086501968565119254536727195686330382988364618061835 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.9358443178,
8.514904341074331,
-0.3009926999999983
],
[
1.2515344835,
0.683896607502108,
-0.2666712000000011
],
[
9.839141663,
0.0172337725111552,
3.5331957
],
[
1.2229235736,
0.750571336082568,
3.6089928
],
[
7.3908754141,
8.51100841754283... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_AA_4x4_temp300__bilayer_AA_4x4_temp300_step50.xyz__index_0",
"bilayer_AA_4x4_temp300_step50"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4875341174413297434960330 | 4875341174413297434960330978621585004896749367780881608121244599252700320208698718145193691483761693043716006636486398470894502054601861846889922488280954 | 2025-04-16T17:18:25 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -208.345039 | [
[
-0.25315234,
0.49866014,
0.07600322
],
[
0.40600948,
1.26687672,
0.14559555
],
[
0.04242109,
-0.679995,
0.42347397
],
[
-0.05586831,
-0.7415979,
0.36557132
],
[
-2.20475051,
-1.03832519,
-0.26782957
],
[
2.2825718,
1.00222393,... | [] | null | null | null | null | null | null | 4.487968 | 1.918465 | null | CO_1689421848171875381640862 | 1689421848171875381640862483546499922144806914992626019338663640363593010912565847911685082527009478112200667036762643841392299437720996147158343896320183 | 7903782025780930383674834222141932354552161210556102287201228146938499500365811008772638489447868911381492340364194499437820323831038148085881065028401078 | [
[
8.88768389401873,
1.33226762955019e-15,
0
],
[
4.44384194700937,
7.69696003302603,
0
],
[
0,
0,
30
]
] | [
[
0.5064587565321282,
0.5699830580711903,
3.4662924
],
[
2.901288241164672,
0.021339051987172,
3.4943964
],
[
4.284695655795756,
0.4439488781815541,
3.5419419
],
[
9.777367803979395,
7.17646834795211,
3.6342984
],
[
11.16799099582812,
7.5723091... | [
true,
true,
true
] | C26 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 26 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_twisted_p1q2_temp300_step560_top"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4874435492282413255273204 | 4874435492282413255273204509412037010787647944451889180502117686714943270496064817145881914473134657501263224684809413009691825773987735411419079691099342 | 2025-04-16T20:44:25 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -510.913974 | [
[
0.14118283,
-0.55722738,
-0.46743371
],
[
-2.51199881,
0.5858619,
-0.22855225
],
[
0.62400521,
1.38327158,
-1.2556006
],
[
-0.17089823,
-0.80541492,
-0.57588462
],
[
1.40120425,
2.60879266,
2.32368544
],
[
1.20885097,
-0.14307... | [] | null | null | null | null | null | null | 5.33172 | 2.243016 | null | CO_8640246191799852514836580 | 8640246191799852514836580190124963678801473541897852125371040750098502250199873248427211400031659794043615558484716748476464850973781151642342720034849211 | 6611616068828282585799892542491163103776626986374881467232431087042716572126306088449368756970974538580127294591162872462592680958535061168687419356731751 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
7.108155414393714,
0.0020074896321142,
7.089099439370923
],
[
1.817965223640891,
1.743737155368744,
0.0053912409676866
],
[
7.106476262802417,
1.759978905876277,
1.793263383952165
],
[
1.777371367837535,
7.096694860024619,
1.767234543928737
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp600_strain0.0_step1936"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4889136768729182344064587 | 4889136768729182344064587072076418371170156809020129495801479207175323029679127174700369597881237583308765285511851787528257252801331231355095490755207479 | 2025-04-17T18:48:22 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -252.268032 | [
[
3.88666168,
1.82439478,
-1.03471511
],
[
-2.46883589,
-1.38623947,
2.90554657
],
[
-0.39489044,
0.27255892,
-1.41209684
],
[
0.59559643,
-2.38016201,
-0.14698384
],
[
0.16571371,
5.98077008,
1.39904446
],
[
3.36190346,
1.53302... | [] | null | null | null | null | null | null | 6.995113 | 3.375177 | null | CO_1077893909209062409429137 | 10778939092090624094291373711796882386286944773181286741667509216427828034964943055843753492544040128518986156756586378335201560035274752594949075336891782 | 1061506285538540346921665366029745234759495785509510913759424629010719586749303260853631458824171758808858143328952760816327054376315097876149287740422991 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
4.954639548399999,
8.112142272061027,
-0.7864226999999993
],
[
1.3700345764,
0.3545199046252864,
-0.9140660999999994
],
[
7.4995289659,
8.149308229785122,
-0.7698801000000017
],
[
3.7632924276,
0.3550117516289344,
-0.6403172999999995
],
[
9.93230... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_from_AA_4x4_temp900_step490_bot",
"monolayer__nvt_md__bilayer_AA_4x4_temp900__bilayer_AA_4x4_temp900_step490_bot.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4890863297348801252045499 | 4890863297348801252045499510458584209991831912088271605575752816749233727486152830605785565609860136714220539396336109745698901288198309241408389398232971 | 2025-04-16T21:13:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -575.843956 | [
[
0.06182063,
4.98179449,
-1.00495955
],
[
-3.08675768,
2.86170856,
-0.64830578
],
[
0.6929163,
1.17641107,
-0.28691451
],
[
-0.07491752,
-1.6703653,
-0.51995773
],
[
-1.23941685,
-0.06600365,
-0.28975328
],
[
1.70517723,
-0.176... | [] | null | null | null | null | null | null | 6.902688 | 2.971529 | null | CO_4634658390428149005837070 | 4634658390428149005837070712330578947745291262042763078104447644550640558686947505523048497093821431527301859179245625797284041421941452759194348636286328 | 9336201649613628791270624868257623305959037116310439672049083672943218774561512892641678206380223520106096887506859023653440098110061490384771240367883605 | [
[
7.395,
0,
0
],
[
3.6975,
6.40425786098592,
0
],
[
0,
0,
13.6
]
] | [
[
3.64671106605,
6.098283681585295,
0.40361944
],
[
1.2393335223,
0.3923454582139092,
0.409072768
],
[
1.4630204403,
1.094094062585925,
3.430567632
],
[
2.73217407825,
1.808613013301094,
3.501338496
],
[
6.15234102015,
6.13811842164481,
0.3... | [
true,
true,
true
] | C72 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 72 | 1 | 3 | [
1,
1,
1
] | [
"graphite__nvt_md__graphite_3x3x2_temp1500__graphite_3x3x2_temp1500_step220.xyz__index_0",
"graphite_3x3x2_temp1500_step220"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4893868123102512832289040 | 4893868123102512832289040948378634694771279001589467171800294959516043587996442466462079736097067599580080014187746767767497392652856281119642268026369857 | 2025-04-16T20:13:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -507.745458 | [
[
-7.00143772,
-4.41404794,
-0.41683927
],
[
2.36037323,
0.10408711,
-0.58768483
],
[
-2.25003159,
4.08731725,
0.1417656
],
[
2.23031547,
-2.35638931,
1.01314913
],
[
2.19436693,
0.89492802,
-0.10603342
],
[
-3.10895669,
2.24428... | [] | null | null | null | null | null | null | 8.287201 | 3.061154 | null | CO_3322721525132358236325759 | 3322721525132358236325759682510762291693859197373085737875431647044388301538275838730807483014093409422063584333649747569747740611396496401961369465418970 | 11521768827424926923130966168758188688043898486159379710353341374666257419733813399291407798523670392353030193737513689060164593451232300415261395872087505 | [
[
9.86,
0,
0
],
[
4.93,
8.53901048131456,
0
],
[
0,
0,
30
]
] | [
[
5.096848405699999,
8.39212865520069,
0.0314361
],
[
1.3026372366,
0.5326621075007232,
0.1383876
],
[
1.239915213,
0.9380753684878577,
3.4007448
],
[
2.4189650897,
1.664439719930988,
3.2933688
],
[
7.436063301099999,
8.288568219220089,
0.0... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"bilayer__nvt_md__bilayer_AB_4x4_temp900__bilayer_AB_4x4_temp900_step350.xyz__index_0",
"bilayer_AB_4x4_temp900_step350"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4895106278538534645160823 | 4895106278538534645160823012097046892660415909744048222952591315955453884088107738274292213746868346369549173912137426048697290282365321712083893871273145 | 2025-04-16T20:33:11 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.212622 | [
[
-0.01807468,
0.50310139,
0.13718786
],
[
-0.61537983,
-0.63004491,
-0.1331151
],
[
0.67130997,
-0.32731137,
-0.09450093
],
[
-0.49068035,
-0.59302076,
0.24433751
],
[
-0.00244308,
-0.41869262,
-0.21678818
],
[
0.3260831,
0.303... | [] | null | null | null | null | null | null | 1.209513 | 0.591919 | null | CO_1011818354665844702495786 | 10118183546658447024957868550947966893735685980176245248835676678802794700882775929027648522274764733643034754229827541121599050951750428591089122404353061 | 7067450403679513198432810551239534480496699140050732695648613391667409093086362095328001264741771499504883815485597409103550561879518076816859651817925454 | [
[
10.052,
0,
0
],
[
5.026,
8.70528735884118,
0
],
[
0,
0,
30
]
] | [
[
-0.005818447979631628,
0.001697152195735091,
2.991402206744851
],
[
1.263879525690416,
0.7330984029839825,
3.003466369413873
],
[
2.504337354502586,
0.003464953570829636,
3.008818938442702
],
[
3.771817011947442,
0.7335313280658927,
2.989559616859961
]... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.513_scale0.005_perturb1.xyz__index_0",
"monolayer_alat2.513_scale0.005_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4900959868923826151706833 | 490095986892382615170683333481136398282044983926475589255081991566173257609736290282640843617183262507487243823468697291654440549598129167722223502666076 | 2025-04-16T18:49:27 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.006097 | [
[
0.1389792,
-0.07441558,
0.00162012
],
[
-0.03655903,
-0.12799083,
-0.00753017
],
[
0.00302384,
0.07970364,
0.01648234
],
[
-0.01525383,
-0.06491336,
-0.01743642
],
[
0.04263646,
0.12312218,
0.01575278
],
[
-0.02849663,
-0.0172... | [] | null | null | null | null | null | null | 0.157656 | 0.069206 | null | CO_5234928403963542919433772 | 5234928403963542919433772376613870259236965581704174594595324046532524393007331856672655397141855429996194092474158050511371182083748979251223548898986218 | 9529401356726139252211356723590489437834130084097680984738524291628005659565790747517548224757739820149150839371316758729663037086845627920376431236412899 | [
[
9.648,
0,
0
],
[
4.824,
8.35541309571226,
0
],
[
0,
0,
30
]
] | [
[
-0.001021944406030015,
0.0006751641268831564,
2.999851443066235
],
[
1.206538998008928,
0.6974373353456244,
3.00009285203943
],
[
2.412002702558348,
-0.001032212666336255,
2.999441474820006
],
[
3.617999716591991,
0.6967167273933322,
3.000732618555084
... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer_alat2.412_scale0.0005_perturb1",
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.412_scale0.0005_perturb1.xyz__index_0"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4898054927969764376009656 | 4898054927969764376009656149986708930259144820080274519488735934518898812222932820441847996328085173872529204407110923959288383823131788640864357929812555 | 2025-04-16T19:01:50 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -257.037659 | [
[
0.28596827,
-0.1475797,
0.03527827
],
[
-0.06486596,
0.03942598,
-0.02121785
],
[
-0.17370323,
0.15180307,
0.00376128
],
[
-0.03734991,
0.02531507,
-0.00641987
],
[
-0.136814,
-0.19225501,
0.01294069
],
[
0.22820199,
0.0826496... | [] | null | null | null | null | null | null | 0.406455 | 0.213514 | null | CO_5158941265306036717842198 | 5158941265306036717842198998731832999174325343720986070099053530690236241483073104283808427058680995704630718456082217159358839176402073719829373796722995 | 10674604593002484191750633631975096186494696061099459115662171924965252604815441130947741123713338074685841456140252963799924055616820095737372333039473851 | [
[
9.652,
0,
0
],
[
4.826,
8.3588771973274,
0
],
[
0,
0,
30
]
] | [
[
-0.00171664795914557,
0.002110734120127703,
2.997331510748054
],
[
1.208663509035424,
0.6959432114779808,
3.002419647305584
],
[
2.416336191504876,
-0.002211303990393508,
3.002588054805657
],
[
3.621712345543755,
0.6947965516548726,
3.001240151457084
]... | [
true,
true,
true
] | C32 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6
] | 32 | 1 | 3 | [
1,
1,
1
] | [
"monolayer__monolayer_varying_alat_biaxial__monolayer_alat2.413_scale0.0015_perturb1.xyz__index_0",
"monolayer_alat2.413_scale0.0015_perturb1"
] | [] | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
PO_4903918507603467487482220 | 4903918507603467487482220339750316834837490994613025002346482580104627699722882630649846286968100324645322675215933639899488191953647182045053447716712829 | 2025-04-16T21:13:01 | DS_qph0akhjv9kv_0 | 1 | VASP | DFT-PBE+MDB | -506.287506 | [
[
1.70299479,
-1.0303919,
-1.52938437
],
[
-1.46877865,
-0.25760514,
-3.95752055
],
[
-4.05451928,
0.35166315,
2.2898784
],
[
1.36200322,
0.28209732,
1.89194557
],
[
-0.20462571,
-1.93796244,
-2.86875844
],
[
-0.11012796,
-0.734... | [] | null | null | null | null | null | null | 8.730697 | 3.313657 | null | CO_9682353886835415708395731 | 9682353886835415708395731524647735229199663157270387529930998608916589452439587017582747133481793679496343201905003448368207927101345830333813732219585132 | 826460998419504878420606790729945464772753683196852723183216407699443724562186901768274449700858162956817505692751337855726951990315943399708435399009839 | [
[
7.10842262195238,
0,
0
],
[
0,
7.10842262195238,
0
],
[
0,
0,
7.10842262195238
]
] | [
[
7.092498189478223,
0.017068033552882,
0.0632857179120504
],
[
1.821912815058682,
1.779768612281904,
0.0817074794686852
],
[
0.0758094790524188,
1.759630664252123,
1.756792200015731
],
[
1.780940293582359,
7.09416106278172,
1.753263010353353
],
[
... | [
true,
true,
true
] | C64 | C | A | [
"C"
] | [
1
] | [
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6,
6... | 64 | 1 | 3 | [
1,
1,
1
] | [
"inst_cubic_diamond_temp600_strain0.0_step3003"
] | null | data/MD/5165/MD_7964639482890510039065165.json | null | null | null | {"input": {"encut": {"value": 500, "units": "eV"}}, "hash": "7964639482890510039065165051658847026093934348828101062120947938162970662739496050937512370254508847409185916777813992712077345296435453266837166248028598", "id": "MD_7964639482890510039065165"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.