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_1000907598754255445668550 | 10009075987542554456685503349766618722452233755427359784334639302407344531851155424627260197377542546501405702756504195649023587601728592301422367487438528 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.837846 | [
[
-0.38193131,
-0.38121861,
0.34247997
],
[
0.26026073,
-0.62661504,
-0.48281918
],
[
1.3377307,
0.40641156,
-0.18012982
],
[
1.30547914,
0.59873723,
0.639278
],
[
-0.23539147,
1.64024086,
-0.38876341
],
[
-0.08487064,
-1.021866... | [
[
0.026446448774694292,
-0.006508111143697448,
0.0035034403180825642
],
[
-0.006508111143697448,
0.025108631662539863,
0.0028026055939812155
],
[
0.0035034403180825642,
0.0028026055939812155,
0.028278720742646354
]
] | true | null | null | null | null | null | 2.07661 | 0.902752 | null | CO_6404907106255764482299613 | 6404907106255764482299613674645049780066596290100969300503984756858928882531695913997956540277143043557520239217032044274328343163635869660636732966446774 | 6818605964350796010205819163353564266445917485210880383587116758294243079929941847991242809765625517275751062109164695276369590358816898898421988174069988 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0683002,
1.62471519,
8.69546554
],
[
1.04049363,
10.42788216,
6.4617421
],
[
1.84571372,
5.60402495,
4.17831264
],
[
2.22238267,
7.02925688,
0.99673879
],
[
10.93452327,
5.18863783,
10.29304612
],
[
9.15550332,
8.72140466,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4277"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1001075522463376732916496 | 10010755224633767329164960244109689230780512318703335098925046869033092738102593469958609225466752844912110193136237758927189786738257152506468270718544306 | 2025-04-16T17:54:49 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.596718 | [
[
-0.18533435,
-0.28119487,
0.05009406
],
[
0.59531548,
0.23621048,
0.5350779
],
[
0.11527706,
1.69903336,
-0.95008123
],
[
0.36594131,
0.87187853,
-0.7634637
],
[
0.51766372,
-0.27151985,
-1.3006576
],
[
0.12384475,
-0.28124894... | [
[
0.029598808823162678,
-0.005628203852767142,
0.00036354000079539796
],
[
-0.005628203852767142,
0.03258620425626423,
0.008131790516013503
],
[
0.00036354000079539796,
0.008131790516013503,
0.030711167415132468
]
] | true | null | null | null | null | null | 2.231716 | 0.926321 | null | CO_7792683551865929814911981 | 7792683551865929814911981074860343966376595100751013076626600975312671204428895115151820810991693991999968708370519727823106377029970750117957655935101290 | 366296953611450684777354971800030234435412270962271369517137150445920146555209403175176170365115165587617307495999047089964214819977081981303476436196462 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25374039,
1.56743026,
8.52129816
],
[
0.92124444,
10.35929352,
6.40047892
],
[
2.05367228,
5.51927662,
4.0046185
],
[
2.33464889,
6.99281991,
1.13599336
],
[
11.05518604,
5.27605257,
10.26592215
],
[
9.28418765,
8.52806576,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3499"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1001327845389136139877234 | 10013278453891361398772347992172990578134808838442690937308882843805926978813607073005537284685640268918686859624356875983223965588869576499847296554009516 | 2025-04-16T16:52:27 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.067349 | [
[
0.36712725,
1.95896041,
1.05719268
],
[
0.710703,
-0.02338477,
-1.4581974
],
[
-0.88301496,
-1.31715409,
0.47531273
],
[
0.72213928,
0.84715591,
-0.75318812
],
[
-1.57780342,
-0.44104993,
0.70150505
],
[
-0.93578148,
1.0689497... | [
[
0.037340285586072136,
-0.0009133123595757815,
0.001613935040887597
],
[
-0.0009133123595757815,
0.024653486436643432,
0.004797268896710142
],
[
0.001613935040887597,
0.004797268896710142,
0.029485641611978763
]
] | true | null | null | null | null | null | 2.800953 | 1.03424 | null | CO_2466523295632301814344743 | 2466523295632301814344743829253104460923980265752990105259343418721790552887009074404064414876128412230239592127004896723221989535306401687431882601199602 | 13271072684595220685924925240388036769274613404562518290959912326551142983060680119405476150777720409602565989145168009737468315366923925827799086027374364 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.18238971,
1.39702906,
8.35987438
],
[
0.95837206,
10.35069597,
6.42277865
],
[
2.13358629,
5.65951403,
4.06303299
],
[
2.21991271,
7.10081104,
1.02106186
],
[
11.17945717,
5.06349376,
10.14374722
],
[
9.23550095,
8.50436705... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2039"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1001320629812763224439755 | 10013206298127632244397554020446996978866549530936029233654810353900768686802907890400116732548024448960867813852787828364910578295506296432145563175486448 | 2025-04-16T18:52:13 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.922237 | [
[
-1.21274324,
0.57692755,
-0.02948325
],
[
-1.05946308,
0.08745372,
-0.02787377
],
[
0.52442591,
0.9536709,
-0.3185725
],
[
0.45047014,
-0.50662845,
-1.1250317
],
[
-0.17546077,
1.29641758,
-0.48237179
],
[
-0.28900639,
-1.2263... | [
[
0.02914633832110403,
-0.006136632043158073,
0.001229085148562917
],
[
-0.006136632043158073,
0.019371222109397044,
0.005703078968558122
],
[
0.001229085148562917,
0.005703078968558122,
0.02969032122453999
]
] | true | null | null | null | null | null | 1.798455 | 0.949315 | null | CO_8290882032629103701638453 | 8290882032629103701638453365976217425916063839444695942277365068959197174336387773817436350805819651665252132829139454941272627040342907523329237477824174 | 8775671477566045100602254894548338046636140848717855514322415403572829727591169471330570735128905695883922271656179848410584589822014333906043262277150908 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0180746,
1.44113579,
8.49911037
],
[
1.06773724,
10.31186937,
6.41140763
],
[
1.91602277,
5.59115696,
4.19133517
],
[
2.16919484,
7.03575676,
1.10644805
],
[
10.84612852,
5.30583739,
10.24715214
],
[
9.19802064,
8.74287994,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5021"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1001546391204353711811702 | 10015463912043537118117026011738747003956325904698173178772059435641545782626540393284175671725655427264520699340521641933814417800708970966728155031063659 | 2025-04-16T21:28:46 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -951.8294 | [
[
-0.80239224,
1.30566816,
0.78433459
],
[
-0.59212909,
0.56721659,
-0.21445695
],
[
0.47491617,
-0.03203586,
1.03514478
],
[
-0.51780679,
0.18646755,
0.20275855
],
[
-0.39772255,
0.16906539,
-1.18288641
],
[
0.045783,
0.0938088... | [
[
0.053157714501834284,
0.0024346022588023525,
-0.004202931101714401
],
[
0.0024346022588023525,
0.0416299980065219,
0.007625547696420362
],
[
-0.004202931101714401,
0.007625547696420362,
0.04246480585644057
]
] | true | null | null | null | null | null | 2.604153 | 1.0021 | null | CO_1023374526203088494083759 | 10233745262030884940837595118670198198069509510889167374285277172808049890619775463900758806759940156611811625596825438117094086904276328486025373924481774 | 12668148143260386994674969608811550474527375444869090251812144076230406532172368878103259084235526292316694486637270121470113883812164505658426845385116190 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.27572426,
1.40197361,
8.34094326
],
[
1.05267777,
10.17080287,
6.37501031
],
[
2.01916179,
5.70391341,
3.91991764
],
[
2.25602294,
7.11689674,
0.78868665
],
[
11.31359011,
5.1265145,
10.28128888
],
[
9.16442274,
8.42757343,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1054"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002271162382516674702733 | 10022711623825166747027334809661639371749227986109340756690380779461467085749848197545756800721300960678465371071451309817562690760869714481135476887743463 | 2025-04-16T18:05:35 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.444768 | [
[
-0.54500379,
-0.04612545,
0.81617138
],
[
-0.05976365,
-0.9462215,
-0.31437341
],
[
0.67903455,
0.71529676,
-0.1230879
],
[
1.46135925,
0.70177804,
0.19032686
],
[
-0.13957388,
3.4914436,
-0.97599029
],
[
0.1231831,
-1.1442749... | [
[
0.026380102362806867,
-0.007020724041262955,
0.004947384999315551
],
[
-0.007020724041262955,
0.024112202386719534,
0.001983000936821559
],
[
0.004947384999315551,
0.001983000936821559,
0.028447461820558854
]
] | true | null | null | null | null | null | 3.627977 | 1.038274 | null | CO_6010819398141545865771730 | 6010819398141545865771730713499502035096708547947366100841771551689064256947561618168243091858037459624775580585800986143451789824979209802012138913911692 | 7330858110665457535143057487088123184206470008057857764356746526491384905410629510277262158799135433473575104184086097269452971572441467672015321521976883 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.08357334,
1.61749226,
8.70365907
],
[
1.03552313,
10.43411568,
6.45468289
],
[
1.8573315,
5.60645865,
4.16089618
],
[
2.20991212,
7.02403804,
1.00661782
],
[
10.92500803,
5.16414787,
10.31118733
],
[
9.1416568,
8.71514622,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4285"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002107882388143725638455 | 10021078823881437256384553590090189510944982756655425727733570194394872012363481307776308328817638874050346556118849154275741980185165744489855358451824448 | 2025-04-16T20:09:34 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.602956 | [
[
-0.9123,
1.26012332,
-0.23348252
],
[
0.67453399,
0.51234497,
-0.28869444
],
[
0.3097787,
-0.07440041,
-0.841468
],
[
0.16543839,
1.11843784,
0.03024232
],
[
-0.56001337,
-0.93878534,
-0.78289675
],
[
0.88132537,
-0.47295405,
... | [
[
0.05258944490647258,
0.0014703799939507895,
-0.0025706441140949145
],
[
0.0014703799939507895,
0.029903301108012276,
0.0059964488779038864
],
[
-0.0025706441140949145,
0.0059964488779038864,
0.036600056353786985
]
] | true | null | null | null | null | null | 2.876083 | 0.999649 | null | CO_3985651712170325214045273 | 398565171217032521404527350092105539616805832086150794755771545564236772168199454209136102703315392625886660200129207481244111425150937688884266835090485 | 3620420658636863312922829672757645132178262764988939731593788028506715119961780260104346381722897626921063476148689378314938891294278432594750212457818047 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2654394,
1.41154017,
8.47796716
],
[
1.03362996,
10.29430608,
6.48647089
],
[
1.8035977,
5.66359222,
4.19634929
],
[
2.34134454,
6.97818848,
1.13784257
],
[
0.01289733,
5.05252325,
10.26440003
],
[
9.29432171,
8.60234694,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2199"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002175174351381559135381 | 10021751743513815591353819102580656599103332964512351915194769017416911842630883787263998556642245224377806770170790640510001659197187565906705446826295877 | 2025-04-16T17:08:25 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.097549 | [
[
-0.38069725,
-0.0921801,
-0.89770307
],
[
0.61350817,
0.34654155,
-0.07529149
],
[
0.11126711,
0.52691236,
0.08891218
],
[
0.59204225,
-0.95043204,
0.57279635
],
[
1.02292964,
0.83818237,
0.78976176
],
[
1.94116846,
0.62453056... | [
[
0.04007756260226663,
-0.0012392458448236522,
-0.0058581338525046595
],
[
-0.0012392458448236522,
0.03242888857288211,
0.005994864801612264
],
[
-0.0058581338525046595,
0.005994864801612264,
0.03412618314371549
]
] | true | null | null | null | null | null | 2.632536 | 0.960973 | null | CO_1235755585590175236892153 | 12357555855901752368921530307616748735848180278249538787342947530456620674631658563984755943435688462027253314720351097213411746102871999826169914085323019 | 7567860265643926316510866264105519907529519766562848848162843709169014630654410350568327616686907013193113106359715771167726729111570955112267137767486923 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23681529,
1.51658992,
8.50676405
],
[
0.98472595,
10.30254187,
6.34940111
],
[
1.98505712,
5.59171709,
3.98084367
],
[
2.20478402,
7.07669258,
0.93143616
],
[
10.99609043,
5.0246717,
10.16753758
],
[
9.20751423,
8.52558164,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1964"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002447941741949726221248 | 10024479417419497262212485363756601168729113759967844851718746101495372034089322378474322162048700233122685858934679816152977615994477810340382150271867101 | 2025-04-16T22:04:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.194695 | [
[
-0.07762932,
-0.76788899,
-0.64293935
],
[
-0.86968528,
-1.58986418,
0.77029771
],
[
0.75969197,
0.95520986,
0.32915943
],
[
1.30439126,
0.14341873,
-0.92593713
],
[
-0.07638042,
1.18063736,
-0.06740026
],
[
0.5329103,
-0.9933... | [
[
0.050518842304405204,
-0.004698807642219217,
-0.0029846152901746303
],
[
-0.004698807642219217,
0.04062955032853766,
0.008158229330217924
],
[
-0.0029846152901746303,
0.008158229330217924,
0.03563032128848301
]
] | true | null | null | null | null | null | 2.198346 | 1.023374 | null | CO_6941971071183931797351875 | 6941971071183931797351875639315760692459852882957160095133162879931164097900225723907152596903904939016634180070173875914146082158857306255215903387885413 | 5142840741062679806509706003262470255974350260314124549087456997322147899160855260913325105423903447641324911486108160206819667121191828278866861613310052 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2576628,
1.45291558,
8.39670913
],
[
1.05390601,
10.3751141,
6.32543446
],
[
1.99135567,
5.56079863,
3.98689115
],
[
2.18284831,
7.15451278,
0.84260705
],
[
11.20699954,
4.93301087,
10.13724349
],
[
9.1147089,
8.60716018,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1238"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1000268582168442740946955 | 10002685821684427409469551249180040421136979753973411890397021268414210078638015049375605581701061134384700746478346028793810702951514222063223356407424590 | 2025-04-16T18:22:11 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.661288 | [
[
0.44483226,
0.6365641,
-0.07126404
],
[
-0.48385802,
-0.09162335,
0.00308748
],
[
0.09850469,
-0.50741205,
0.08874055
],
[
-0.2525181,
0.71965974,
0.48245086
],
[
0.31679074,
0.40056166,
-0.76788576
],
[
0.39754214,
1.01655425... | [
[
0.020764468204128726,
-0.007348596588633982,
0.005768883517589274
],
[
-0.007348596588633982,
0.010616805774825598,
0.0071902225387909
],
[
0.005768883517589274,
0.0071902225387909,
0.018960472169935686
]
] | true | null | null | null | null | null | 2.161886 | 0.925248 | null | CO_2364180802955274465434130 | 2364180802955274465434130967618410931813198940115760409491682638959810335998763789161540364836033991652293135603199400183883866736480503466791234642038212 | 2610308600744451067380203613557432164995259065378136795608896685105636236676290433665293565930410188990453558058956795234570538210201375083125091816240182 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.13077644,
1.62995647,
8.83175052
],
[
1.11030995,
10.46540077,
6.46198977
],
[
1.84212339,
5.71334798,
4.12118327
],
[
2.17375737,
6.9813347,
0.95289853
],
[
10.6721653,
5.37990819,
10.34354295
],
[
9.11103484,
8.57051668,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5515"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1000634486266592207493596 | 10006344862665922074935966421791985843293217006302971726456156054668162835876110623154547513323033636730476895659997451364686076795282739554442651095167173 | 2025-04-16T21:30:02 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.432564 | [
[
0.60725908,
1.21220318,
-0.12542754
],
[
0.04666289,
0.63709768,
-0.0730885
],
[
0.40444454,
-0.37561719,
0.42518117
],
[
-1.01586995,
-0.56463331,
0.53071194
],
[
-0.96229024,
-0.3030945,
-0.23322955
],
[
0.0849406,
-0.054707... | [
[
0.05044985580281412,
0.005102814280187005,
-0.003644342224320142
],
[
0.005102814280187005,
0.0417529417116308,
0.0013200575782612244
],
[
-0.003644342224320142,
0.0013200575782612244,
0.039614641254912514
]
] | true | null | null | null | null | null | 2.393972 | 0.903143 | null | CO_3305386021395528751506979 | 3305386021395528751506979207223249665079018615039470200217250300199365780203001083622672868270967251408574790183653473511951435530170521753795837900188291 | 502756669316224101474949775468261226867601280247915520588933581745720060724018354116088207036016145597311561944970787802182086650415122957528254626493389 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00758797,
1.49683107,
8.32086662
],
[
1.04408838,
10.20934147,
6.30491585
],
[
1.9699537,
5.65751255,
3.90237383
],
[
2.2702081,
7.36289449,
0.68469576
],
[
11.28433336,
5.10746409,
10.20073497
],
[
9.09377993,
8.47523198,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_682"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002624881529215712086157 | 10026248815292157120861578519107777415753179407954671574319430937785418418192708308766542662451187006750815449867852089919524816596578316420067979821742859 | 2025-04-16T18:47:00 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.465019 | [
[
0.34919629,
0.15473859,
0.65369667
],
[
0.95474492,
-0.29197275,
-0.87794163
],
[
0.15073461,
0.34964037,
0.1780641
],
[
0.07355099,
0.14140091,
0.58722522
],
[
0.01078372,
-0.1520934,
1.22362688
],
[
-0.94865316,
0.09612351,
... | [
[
0.04196964104146289,
-0.0000860734629438927,
0.00015699302856785267
],
[
-0.0000860734629438927,
0.025176945666488655,
0.007861772058383041
],
[
0.00015699302856785267,
0.007861772058383041,
0.030177470918192544
]
] | true | null | null | null | null | null | 2.122167 | 0.859587 | null | CO_5192915828288973230097504 | 5192915828288973230097504831025418341834578919556055692925317817655958140820735043998912940328603695085720126110791713398026925864405063744899052072608652 | 1682652768860168614254718601261569029484946164654631388485310963921357579667485936328972241992141756239602241446284536443845941533802810981472090617775414 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.18507686,
1.4844353,
8.41134215
],
[
0.98402794,
10.37069943,
6.47732896
],
[
1.8807226,
5.58854335,
4.20369152
],
[
2.33199336,
7.03566737,
1.08407309
],
[
11.32842853,
4.9569672,
10.21603395
],
[
9.36343741,
8.526263,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1577"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002796938396225484541088 | 1002796938396225484541088526869567781497053133722788635666997817719628015549544277740435965712518194952478080032418935338841802622030410218594594486608035 | 2025-04-17T17:56:16 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.519493 | [
[
-0.07261207,
-0.1527421,
-1.13683353
],
[
-1.10794758,
-0.57802145,
-1.27452433
],
[
0.04249049,
-0.49922642,
-0.0393388
],
[
-1.12035925,
1.65676331,
2.23406367
],
[
-0.10887718,
-0.65798489,
0.61044416
],
[
-1.0401784,
0.135... | [
[
0.012465209759475728,
-0.004910935416141107,
0.007264377309530643
],
[
-0.004910935416141107,
0.017360179326616224,
0.008642837487595924
],
[
0.007264377309530643,
0.008642837487595924,
0.024901096515862982
]
] | true | null | null | null | null | null | 2.998518 | 1.02457 | null | CO_9829205828144697591790264 | 9829205828144697591790264760763969808327877772359839447985302926779309643912089039940679144244733085630365794457685507377745814576849568493615734767989191 | 3666753139869835854955061505898075249270294296025840223065582922204511108941541875206239462077435765267595719069515544028021658851998153514055830494142431 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.133168,
1.63439969,
9.02519978
],
[
1.10272595,
10.40267493,
6.53770709
],
[
1.83579538,
5.71299552,
4.0539374
],
[
2.28088983,
6.95180161,
0.86587783
],
[
10.87700189,
5.35996387,
10.27525634
],
[
9.21637757,
8.55056353,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4785"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1002842451452659584582154 | 10028424514526595845821547232680805732760781645606643262798095071490539419917931495138687289534349728942251137200132444328023765226249487120850029161955651 | 2025-04-16T17:56:28 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.752319 | [
[
0.54488622,
0.53045734,
-0.31579964
],
[
-0.24790457,
-0.46418384,
-0.11028501
],
[
-0.16070107,
-1.11088298,
0.38955842
],
[
-0.25997054,
0.56788644,
0.84470889
],
[
0.18575583,
0.60819388,
-0.51712823
],
[
0.37747954,
-0.073... | [
[
0.020002441006783667,
-0.006931766838823667,
0.005891876249752352
],
[
-0.006931766838823667,
0.01131075694448181,
0.006601461188916133
],
[
0.005891876249752352,
0.006601461188916133,
0.018899998244188587
]
] | true | null | null | null | null | null | 2.083511 | 0.938382 | null | CO_2681745785650258119303460 | 2681745785650258119303460073212649500425841644326337997558066562645949728801799421941795646139810304541525143198417245793186059737928596949712373559529968 | 11522821661544681850179790678743425241510834402976999871654868272619903939466228962305879474296706592205050953048778770997447036305375448208375635798823209 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.12483557,
1.62229758,
8.83978963
],
[
1.10313767,
10.47511982,
6.45111555
],
[
1.8562919,
5.72346731,
4.10945186
],
[
2.17676706,
6.98535793,
0.93236575
],
[
10.67590791,
5.37578117,
10.34390753
],
[
9.1129143,
8.57778447,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5522"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003026648740883935841140 | 10030266487408839358411408621299393814976840386438624629600523454737957026798543876574196783340289510103801560968081583381795858014676627506596979832721946 | 2025-04-16T17:19:38 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.784532 | [
[
0.04636285,
-0.83405645,
1.30764079
],
[
-2.24017582,
0.43777501,
0.94638139
],
[
0.68234304,
0.69859307,
0.87994789
],
[
-0.03449054,
-0.24782997,
-0.60144722
],
[
-0.2127109,
1.41624646,
-0.3144795
],
[
-0.33729976,
0.255815... | [
[
0.049539420379488795,
-0.0068034982588606255,
-0.003735395887259723
],
[
-0.0068034982588606255,
0.031999022176719065,
0.0025388141152433924
],
[
-0.003735395887259723,
0.0025388141152433924,
0.02954656666776398
]
] | true | null | null | null | null | null | 2.470966 | 0.995204 | null | CO_1312210736525709884531163 | 13122107365257098845311639224672842234492144168024300941545339048350131186229560546904385759954479592127740189919806265847458782430491920517974495181163461 | 8019466525974590855985570165131139141678246464922512267434849697773347122666553389721764929072280995673236363563143644146735472773208716300309720985390160 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.05535542,
1.34531169,
8.31737474
],
[
1.11631507,
10.28817033,
6.40079252
],
[
1.92187335,
5.57817794,
3.96898774
],
[
2.22669617,
7.10030121,
0.94015833
],
[
11.32737171,
4.91276258,
10.23730235
],
[
9.34134082,
8.4848638,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2687"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003096615017211425264023 | 10030966150172114252640235678279659484683609321028142611290235900928544433659021162607943958672236755593709818386635967449774123688708546674603798106103176 | 2025-04-17T17:56:16 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.516266 | [
[
-0.48346741,
-0.05361114,
-0.92300404
],
[
-0.60343625,
-1.84175924,
0.85424146
],
[
0.70401291,
0.71476685,
-1.5898151
],
[
-0.32435284,
0.0847223,
1.53159992
],
[
0.82833917,
-0.40521487,
-0.50967797
],
[
-1.25698127,
1.3582... | [
[
0.04641683523185261,
-0.0032458571623666024,
0.0024376673391038914
],
[
-0.0032458571623666024,
0.038637415161563195,
0.0062088252698587875
],
[
0.0024376673391038914,
0.0062088252698587875,
0.03387768258838895
]
] | true | null | null | null | null | null | 2.850522 | 0.981549 | null | CO_4429615636247399207801272 | 4429615636247399207801272852300786955343477625355265542277997270719607686606958440417420810569440217607185698048783990263510198973985822834645033138825097 | 6185188312422372297476074467091707907519421943591252328293727636690555897383766175952196434770668427828931276120390501818002373633441055011132279151142942 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21838053,
1.42804314,
8.50455195
],
[
1.11638712,
10.47714691,
6.32664491
],
[
1.81297925,
5.63601802,
4.25246762
],
[
2.32478176,
7.01665559,
0.99605755
],
[
11.28505935,
5.03748689,
10.25726751
],
[
9.32529546,
8.56536944... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2779"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003263873994661006331388 | 10032638739946610063313887294020211834025651114546698374562839986801782818450204061667881336534793279668306961777362257080304653738908019781713522757963189 | 2025-04-16T16:45:12 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.402393 | [
[
0.33757457,
0.37597016,
-0.64201877
],
[
-0.85185854,
-0.33117375,
-1.8645529
],
[
-0.79270796,
-1.52550314,
0.13914218
],
[
-0.12734689,
0.64587901,
0.37788629
],
[
-0.18022736,
-0.21455134,
0.94922173
],
[
0.73647409,
0.6741... | [
[
0.04067501431737282,
-0.005560565049034075,
0.002080616529241019
],
[
-0.005560565049034075,
0.027666703891776074,
0.002140731555730363
],
[
0.002080616529241019,
0.002140731555730363,
0.028095837453628134
]
] | true | null | null | null | null | null | 2.635197 | 1.034864 | null | CO_7281758539265382279974568 | 7281758539265382279974568126413847584999958853462563783874329858695832723766445416587491994220413210765720528409486980438988491083818234177461322543775671 | 7011219889882202435795790519084331058230333261631654685476992936203449386546564494748882377694926500154921300698324411414816130277505589819021741318808733 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2273277,
1.47086771,
8.49156296
],
[
0.90710052,
10.40042534,
6.46823348
],
[
2.02376929,
5.75864693,
4.07627134
],
[
2.35406649,
7.02342851,
1.04663413
],
[
11.27466234,
5.10620221,
10.21883178
],
[
9.11677461,
8.43493095,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3386"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4914095734592995608740134 | 4914095734592995608740134395797428340258490766459291760650612048023510233799289151777192823726374364320979769473328560214019364536997691663584615106751848 | 2025-04-16T17:59:53 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.966881 | [
[
0.96028721,
0.62483115,
0.16484639
],
[
-0.39341398,
0.28781483,
-0.1937731
],
[
0.72710277,
0.32882917,
0.68102767
],
[
-0.78424574,
0.61620844,
0.35794212
],
[
-0.90668414,
-0.25871644,
1.83327983
],
[
0.81639634,
-0.7536056... | [
[
0.043452646004307496,
0.002078911317740282,
-0.0019773808011367034
],
[
0.002078911317740282,
0.03200241026760088,
0.005014871841025931
],
[
-0.0019773808011367034,
0.005014871841025931,
0.03289881240663776
]
] | true | null | null | null | null | null | 2.480953 | 0.976315 | null | CO_9140322799764910357715681 | 9140322799764910357715681295133966524161241435922668041226688556207290375685074120904440060474718009047973013949939724442892289744964424678136356064425010 | 2700573209096070543591343069105734434616381831979240053420091884172957919806961143545761648045775227733820863640011879901977373193810423347264327452625269 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.19138187,
1.34586911,
8.45571128
],
[
1.01346325,
10.28691717,
6.49472934
],
[
1.92650951,
5.61144932,
3.95703405
],
[
2.32700903,
7.10135135,
0.95945516
],
[
11.24669817,
5.15669088,
10.10663104
],
[
9.17728552,
8.59807762... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1756"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4914148052681329503684538 | 4914148052681329503684538311456659048202882826650989281360370031069673014746063396121390387907308137497834434821536777837114958738015887886601703314535324 | 2025-04-16T16:08:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.428147 | [
[
0.09012886,
-0.48512795,
0.26444067
],
[
-0.38569381,
-0.45710785,
0.57787258
],
[
0.13999653,
0.10630836,
-0.74795377
],
[
-0.40888972,
-0.00496043,
0.30420814
],
[
1.17501377,
1.50927389,
-2.79227537
],
[
-0.32231035,
0.1692... | [
[
0.020847091317137263,
-0.00410981402082384,
-0.0010848664544437722
],
[
-0.00410981402082384,
0.02483333142143426,
0.0027851478495372643
],
[
-0.0010848664544437722,
0.0027851478495372643,
0.020830627277119738
]
] | true | null | null | null | null | null | 3.384578 | 0.935943 | null | CO_1875758238311270391592411 | 187575823831127039159241154393637210486763626641278192294517634906257736053784753521398320976806182027793185021408655077235628465662383963964854360365358 | 4929215590866178478729334666291905575291965486502866272794466135795555039224795557917556835194078120844512153223405754729958004736284578998695446272681452 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.31572437,
1.53998726,
8.61046286
],
[
1.00086422,
10.34890228,
6.44644019
],
[
1.76022206,
5.71249124,
4.14749898
],
[
2.30851025,
7.02346748,
0.97695864
],
[
10.92057194,
5.20614641,
10.39220552
],
[
9.04286867,
8.66295902... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3813"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4916520995414416654582769 | 4916520995414416654582769102809232029367329337521758413506533845289216044575656151406285667884412253278092322074867535515998188479594578001491173489932741 | 2025-04-16T17:29:32 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.982433 | [
[
0.01581236,
-1.06186921,
0.78415605
],
[
0.05708965,
1.05100707,
1.31930691
],
[
-0.88876065,
0.59687227,
-0.59824392
],
[
1.43966002,
0.58550131,
0.15764156
],
[
-0.97934073,
0.51337235,
-0.69472899
],
[
-0.90588824,
0.770186... | [
[
0.021386862968260336,
-0.005332365095762107,
0.00025873896461740207
],
[
-0.005332365095762107,
0.028778422697852912,
0.004546975973449431
],
[
0.00025873896461740207,
0.004546975973449431,
0.023084541273316276
]
] | true | null | null | null | null | null | 2.268795 | 0.88524 | null | CO_1117321865473775332638005 | 11173218654737753326380055968336575849332304285940104108745947764294097876121529150099872832529093785379661323079723934534955729220589103324369388404086962 | 452595087111832950376543157944513980557766009485105643463936561443346537383162848597175162749130347986140421288886613199652934728104654646934691231531804 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00378622,
1.56035201,
8.56834095
],
[
0.94260348,
10.31533644,
6.40026173
],
[
2.0298391,
5.66795228,
4.12914149
],
[
2.12547852,
6.96654465,
1.07092549
],
[
10.96337272,
5.22575084,
10.28138404
],
[
9.19551851,
8.55990157,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3967"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4918102293846830058516583 | 4918102293846830058516583708281766076617820890942011695951358197016330740276831578651563379215893205920829068410382158054363057231762482151227300737090131 | 2025-04-16T17:10:53 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.142469 | [
[
-0.32029694,
-0.11447037,
-0.8361061
],
[
0.61435644,
0.30847814,
-0.00396108
],
[
0.18283665,
0.50790688,
0.14070744
],
[
0.68284594,
-0.87577523,
0.50458321
],
[
0.99315704,
0.84913985,
0.67740511
],
[
1.75986805,
0.54378471... | [
[
0.04029535221763735,
-0.001159746800619399,
-0.005875995572385274
],
[
-0.001159746800619399,
0.03221341835223464,
0.006257763457435666
],
[
-0.005875995572385274,
0.006257763457435666,
0.03385575689708629
]
] | true | null | null | null | null | null | 2.615626 | 0.94556 | null | CO_9773762242313238120875597 | 9773762242313238120875597148625910591791994651458146817771831776371703772662386106355055254977259475264506006860689504992173430509542086359313604988714767 | 1763436685175152541520447007551948290848070696570465721197500714780136028343193961896065355983134383901505683971424524417731501681092570389337884951657557 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23656128,
1.51723412,
8.50650845
],
[
0.98416208,
10.3033065,
6.34921122
],
[
1.98203723,
5.59113634,
3.97879449
],
[
2.2060978,
7.07532171,
0.93091138
],
[
10.99492473,
5.02573328,
10.16900849
],
[
9.20829529,
8.52684885,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1963"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4923204750660081832381412 | 4923204750660081832381412134230173783436656525851641715663084022397786846657621745050434889011291430464656699564096204843432767933031805300460900990973592 | 2025-04-16T16:07:38 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.223915 | [
[
-0.06088694,
-0.53390662,
0.19429772
],
[
0.85546334,
0.03127341,
0.792702
],
[
0.34652248,
1.37962574,
-0.04576144
],
[
-0.37356931,
-0.40950801,
-0.72369448
],
[
0.67405314,
0.23912597,
0.41349399
],
[
-0.82322531,
-0.506311... | [
[
0.027124839443918566,
-0.005353573968466187,
0.005112219560356726
],
[
-0.005353573968466187,
0.017354966280881085,
0.0027701564873564783
],
[
0.005112219560356726,
0.0027701564873564783,
0.02667989317473381
]
] | true | null | null | null | null | null | 2.10355 | 0.916775 | null | CO_1009044125163332949605360 | 10090441251633329496053605340983339984985251699707548050937887161308750429743081123589001178978878293492646066332867403393543249596606626458354759542412643 | 9978718002360619044349999149840822291986189919190340028231903256247695418943127941304669913299594771000216987861779380899172548977401619754091471344371683 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0362123,
1.61790273,
8.70421161
],
[
0.96420474,
10.38628628,
6.46829772
],
[
1.94069898,
5.58371979,
4.14471894
],
[
2.27850054,
7.05246264,
1.10823732
],
[
10.88129001,
5.31179923,
10.2346109
],
[
9.1202921,
8.57563571,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4887"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4922667560699189290726212 | 4922667560699189290726212849841829148845725660751867536208138801878116999064931911230456910517894611025239452477321455816065117870708023308520097664903547 | 2025-04-16T17:24:20 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.010806 | [
[
-0.71487989,
0.18320458,
-0.51780592
],
[
0.16151123,
-0.14667081,
-0.23912361
],
[
-0.87568907,
-0.57776531,
-0.99476635
],
[
0.4113444,
-0.08056468,
-0.2580603
],
[
1.13817897,
0.46127778,
0.28838653
],
[
-1.01404107,
-1.047... | [
[
0.06292883462477247,
-0.0004519992181875683,
-0.0022911856672624843
],
[
-0.0004519992181875683,
0.04631974259051677,
0.005252797501063124
],
[
-0.0022911856672624843,
0.005252797501063124,
0.03915451505507326
]
] | true | null | null | null | null | null | 2.053505 | 0.931778 | null | CO_2643598347111909330556239 | 2643598347111909330556239786462324946390760996808256135306837726033834371714904787310185229838378867670019764094155394893782247805381038617147110597779051 | 1303714003440554322124245457054942773062963679005006662203455323442233331918562977060602537862719827623285408428130749100891257090753452107984445558116074 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01377685,
1.46862004,
8.38688912
],
[
1.20034793,
10.42171017,
6.38477559
],
[
2.0938838,
5.662872,
4.12626673
],
[
2.15372672,
7.12956896,
0.82295979
],
[
11.06555292,
5.0064173,
10.14387343
],
[
9.23855471,
8.62337323,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_862"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4924295196163180956258246 | 4924295196163180956258246264318998684406324917052896233775737649724496321177527650507051032045758054012205571416046656829356414491075589093353042601837637 | 2025-04-16T16:22:41 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.855614 | [
[
-0.0210386,
-0.59182086,
0.19512686
],
[
-0.40714265,
0.67985743,
0.58470455
],
[
-0.41715775,
0.26410292,
-0.90497171
],
[
-0.9988403,
-0.25869071,
0.45552178
],
[
1.50400357,
-0.86433942,
1.53656033
],
[
0.52356212,
-0.01514... | [
[
0.028872466455603398,
-0.0027775139658310515,
-0.0017494503874363365
],
[
-0.0027775139658310515,
0.026882076645516364,
0.00735547662286797
],
[
-0.0017494503874363365,
0.00735547662286797,
0.031065263257397797
]
] | true | null | null | null | null | null | 2.746572 | 0.878437 | null | CO_3070121782002073757535363 | 3070121782002073757535363782667278054807831044706408024049521490652062405230763879841371009470893792826735755251258362443241130398368564915782579735905175 | 4245889855324733675377816672868023167943203410470527664850765433251881608907106374896703738337173602767039861655665072287976693852233275121430977286271150 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2405392,
1.51678309,
8.53554847
],
[
1.06779638,
10.29567276,
6.48820397
],
[
2.05514478,
5.5335122,
4.09739642
],
[
2.27679884,
7.01399496,
0.94915808
],
[
10.66197267,
5.29212716,
10.07703859
],
[
9.23546628,
8.5895237,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3594"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4924250426107506021721374 | 4924250426107506021721374592224502207677161077915497437870929715568227969570810267114843106757448614804255530766754071999241543645944305233603993905448659 | 2025-04-16T16:29:51 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.12379 | [
[
-0.18845583,
-0.8088,
-0.04957406
],
[
0.42028336,
-0.26413382,
0.20505693
],
[
-0.66487083,
-0.06606606,
0.10950296
],
[
-1.50863804,
-0.05673871,
0.71472144
],
[
0.84245614,
1.04836386,
0.38899516
],
[
-0.0727122,
0.41173122... | [
[
0.0444946803145862,
-0.0027728479321972145,
0.0031133914171767698
],
[
-0.0027728479321972145,
0.03446872894227168,
0.0076116180523909446
],
[
0.0031133914171767698,
0.0076116180523909446,
0.02823594236908241
]
] | true | null | null | null | null | null | 2.672348 | 0.973939 | null | CO_3711062220955859904237182 | 3711062220955859904237182582282439504735768082353421951622548602863538295574943521832091264745775397826143058196777287803127824782994385313392240916181915 | 2190742990719037504925417243852112709472882295777186373189268996163478720466569715800809344753725604823795443793793467900361906003412273163063371692031978 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.1855067,
1.47912117,
8.34199023
],
[
0.96330336,
10.32386227,
6.40586702
],
[
2.11721939,
5.61009544,
3.92384469
],
[
2.28935912,
7.11482479,
0.94585053
],
[
11.15344044,
4.97308598,
10.07579937
],
[
9.23006287,
8.44488578,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3007"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4925826731952089864989730 | 492582673195208986498973007988675779479865072827491150479347642159609279284506872317259380465200421569951005930147126327768661341886487036373982053399747 | 2025-04-17T17:45:49 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.39758 | [
[
-0.01158009,
-0.42323006,
-0.60295753
],
[
-0.80836271,
-0.00983379,
1.04979948
],
[
-0.2419889,
0.16513113,
0.44646678
],
[
0.80471829,
0.78879856,
-1.2766299
],
[
-1.18866088,
-1.41112665,
-1.11657276
],
[
-0.82750157,
-0.00... | [
[
0.024804228138191546,
-0.0034233641277709504,
0.000600636488828236
],
[
-0.0034233641277709504,
0.031348018700286355,
0.0036049570409509746
],
[
0.000600636488828236,
0.0036049570409509746,
0.03033905365922064
]
] | true | null | null | null | null | null | 2.351973 | 0.949348 | null | CO_9703558383624084709273027 | 9703558383624084709273027757034687327484273724621855848639171945911082893232901481978179841978428746125264543239670212763325565879819090133361315877895309 | 6402925863352920737310294998894202986122699196558242884543682927780540216172892378412005446605085575550209168243300015942586828855347074854501400801941776 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2616951,
1.58315251,
8.5392146
],
[
0.97887605,
10.36865977,
6.40757008
],
[
2.06182095,
5.50992872,
4.03339364
],
[
2.2946677,
6.97113855,
1.12192308
],
[
10.9688432,
5.31530403,
10.21570301
],
[
9.27222138,
8.53900568,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3523"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4938011648616482437491335 | 4938011648616482437491335748554666636421573325763727900112816803186345707214152644836159741601246432646244986141989538544812839189776246613411873640489506 | 2025-04-16T18:33:21 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.064839 | [
[
0.14347066,
0.23786447,
0.56637701
],
[
0.58950622,
-0.11016479,
0.84129618
],
[
1.5584193,
-0.32146635,
-0.25703186
],
[
0.45427964,
0.24532809,
-0.49875354
],
[
-0.70230272,
-0.11747255,
1.49951925
],
[
-0.18338016,
-0.32920... | [
[
0.04343851255628059,
-0.00046659444426715233,
-0.005174979345198545
],
[
-0.00046659444426715233,
0.029083102483878163,
0.007094103454290026
],
[
-0.005174979345198545,
0.007094103454290026,
0.022734558373353593
]
] | true | null | null | null | null | null | 2.22566 | 0.955456 | null | CO_5261985247679033707558577 | 5261985247679033707558577110774381640384212456365272776819599777955622012691782663164382084673340706408884570766593004928798060328512771419738531829237467 | 2060258075939196663889838441924290910352106390919415795705269982773903935310892615844078134647086636792633553011456800012580625187127822191120450486868435 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.20174999,
1.40234329,
8.45006282
],
[
0.99839347,
10.29988735,
6.42431131
],
[
1.69400084,
5.65526455,
4.12793274
],
[
2.25560012,
7.01257877,
1.09372734
],
[
0.03762102,
5.01687617,
10.17947065
],
[
9.31440164,
8.59478129,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2255"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4902524041469255459470720 | 4902524041469255459470720075028578153713404021488087510060328136430788087796619737394175288437596552879269409887470275039142573209235055086059114388827207 | 2025-04-16T17:55:11 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.604809 | [
[
0.41764418,
-1.24746962,
-0.73929178
],
[
-1.26344785,
-0.50874122,
-1.22705705
],
[
-0.71803253,
-0.34207284,
-0.57455305
],
[
-0.08309873,
0.65486796,
0.77038374
],
[
1.63768374,
0.26558414,
-0.64139172
],
[
0.10106523,
1.32... | [
[
0.04299622777269276,
-0.003966264778490519,
0.004358540306569427
],
[
-0.003966264778490519,
0.032692118802636325,
0.006238908438826722
],
[
0.004358540306569427,
0.006238908438826722,
0.03239644988333611
]
] | true | null | null | null | null | null | 2.065458 | 0.931993 | null | CO_1339721139865534231576820 | 13397211398655342315768207555311708610852059808857253865274557740000506216980766245857501006044058317171620060802088700480273999906963695437031764660067429 | 2306342484648122884356761072469123873395386306826169654345343122391106937527195888112411553999287601610010692650846133556832820082382023071494487091196141 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21940653,
1.54044259,
8.47788899
],
[
1.05202836,
10.39347976,
6.5068685
],
[
1.95741347,
5.65592619,
4.02520033
],
[
2.25972328,
7.03911847,
0.91261948
],
[
11.22041928,
5.06297351,
10.12837687
],
[
9.23280066,
8.46662254,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2385"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4908186110042785291134891 | 4908186110042785291134891807708269767196160102793888118987396183160486661188424449361022216119325957594778831435373782114480710541545390987292493539963117 | 2025-04-16T20:04:32 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.308919 | [
[
-1.32485319,
0.79145585,
-0.96959586
],
[
-0.53150784,
-0.53859404,
1.17498747
],
[
-1.09677748,
-0.82064058,
1.35017301
],
[
-0.72372894,
-0.22229828,
-0.38788815
],
[
-0.67053464,
1.50081621,
-0.09776605
],
[
-0.87908872,
-0... | [
[
0.01832455958278829,
-0.007095468796894331,
0.004862559170355359
],
[
-0.007095468796894331,
0.013357461631985387,
0.007551326672061248
],
[
0.004862559170355359,
0.007551326672061248,
0.01742740393132068
]
] | true | null | null | null | null | null | 2.939396 | 1.07261 | null | CO_6777266964862714939836903 | 6777266964862714939836903742522056695810816551626135308165971237389686380313976522049884717678625788744861260903990672499977847837621743957460216977408827 | 10148429719744551329569841510225864771316976477813145477054151031814591795304526794889010155368642326268820847689526448185420397531289525395907154979045797 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0744969,
1.56343071,
8.87231338
],
[
1.06890373,
10.42315888,
6.46295913
],
[
2.03988886,
5.65110116,
4.09682677
],
[
2.38073603,
7.06981158,
1.04030488
],
[
10.96583701,
5.30454583,
10.2480499
],
[
9.22371527,
8.54355529,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5844"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4913411352210171347406356 | 4913411352210171347406356200352580620339712307986461130319136721430246582862994843953011415333657798877047693610122119067355694592362121192187912850463842 | 2025-04-16T17:41:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.197019 | [
[
-0.10236447,
0.75033349,
0.55952081
],
[
0.67190795,
0.01017244,
-0.58114255
],
[
-0.05883882,
1.27087441,
-0.20193011
],
[
-0.41339628,
-0.00251815,
0.41017194
],
[
-0.59640019,
-0.3026779,
-0.0454983
],
[
0.49425265,
-0.6277... | [
[
0.03842972761595798,
-0.004051390106266117,
-0.000451686986693546
],
[
-0.004051390106266117,
0.029150586947573564,
0.00829729638881022
],
[
-0.000451686986693546,
0.00829729638881022,
0.03303375178048285
]
] | true | null | null | null | null | null | 2.581797 | 0.927584 | null | CO_1271363045394014213852382 | 12713630453940142138523827502214896322331440258545610710863307230845397640623729874324447082533423977524578490821708918786201405827693237965379113080570586 | 11725665446121115795011748903763983456531830886271089517216688482239061293382225291971411914971189339441438637748921569284525386824109477670735391485385475 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.18431664,
1.47799082,
8.42578699
],
[
0.98385868,
10.38368207,
6.49471291
],
[
1.85536186,
5.5848822,
4.17826291
],
[
2.34206669,
7.04820477,
1.13410144
],
[
0.00734653,
4.98017432,
10.26282307
],
[
9.34216708,
8.52532502,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1558"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4933413802341389136509900 | 4933413802341389136509900817554884316511949088865570020087012115066001253509442971861449066746947485258453097610206754483909140985345758925447748505739251 | 2025-04-16T19:06:05 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.513143 | [
[
-0.65882015,
-0.46484844,
-0.08506992
],
[
-1.75243723,
0.21678694,
0.91316698
],
[
0.25979683,
0.03167416,
1.01373949
],
[
2.0079566,
-0.23835101,
-0.79876827
],
[
0.30966992,
1.05850268,
-1.46924921
],
[
-0.17164699,
-0.6893... | [
[
0.02189550876886694,
-0.006046282884319566,
0.0016393020631449225
],
[
-0.006046282884319566,
0.014448745387659572,
0.007443841524815739
],
[
0.0016393020631449225,
0.007443841524815739,
0.016449011480919498
]
] | true | null | null | null | null | null | 2.496013 | 1.036868 | null | CO_8177936576302293272486922 | 8177936576302293272486922649393525432824768616305979165190745803362379132455666293147605169699396428327754256809198488799062164962450396484590140558149842 | 11959308561289654353986423081292266413708297463453145557448762904213809231469138753618134536958376738633622393060844378020697583324797743567843611076715963 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.3798053,
1.69984904,
9.18373555
],
[
1.20503825,
10.41663033,
6.34647604
],
[
1.82207665,
5.64788436,
4.09641415
],
[
2.09250556,
7.08853412,
1.12027984
],
[
10.78777895,
5.3238055,
10.38059749
],
[
9.20381423,
8.65617919,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4654"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4936026191131528999499916 | 4936026191131528999499916539955708656431788274505654786030758090657991294177116164578694813389396202199392603406560346996262127474710723806412570198877278 | 2025-04-16T21:09:01 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.149467 | [
[
0.34130914,
0.65208725,
0.31564217
],
[
-0.24859093,
-0.29795834,
0.2508348
],
[
0.59799539,
0.50885164,
0.91124873
],
[
0.23524135,
0.57020711,
-0.02973457
],
[
0.02625562,
-0.99117889,
2.01757843
],
[
0.53044701,
-0.44802206... | [
[
0.03667952263630984,
0.0020213167499491705,
-0.0009051254219874335
],
[
0.0020213167499491705,
0.024879616830319435,
0.007255165072996677
],
[
-0.0009051254219874335,
0.007255165072996677,
0.02630387099204887
]
] | true | null | null | null | null | null | 2.493394 | 0.991757 | null | CO_1067910486612572568747378 | 10679104866125725687473782491675393065750233003185899405852590258859404078775462399218003144063074025499129145893869901331730018668595167213342505571249908 | 7957196019454404983492906829364577868097721255296273224179943950999732515731885201208299188353759519359528993043934058706390461360910218808941169832713986 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21298471,
1.33124515,
8.42190627
],
[
1.02746691,
10.28680467,
6.46616505
],
[
1.95098916,
5.62701148,
3.9917257
],
[
2.33549532,
7.0792227,
0.95929836
],
[
11.23914963,
5.15381759,
10.10196678
],
[
9.18741165,
8.59964461,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1743"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4937992089863049211274737 | 4937992089863049211274737551060991131255020342821424040874533550692580696055423419796802340185115115828946706393994574236008427020174607541456239845176918 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.906373 | [
[
-0.10767632,
0.11917091,
-0.29291401
],
[
0.24703724,
-0.44276218,
-0.76302191
],
[
-0.64131851,
0.38921719,
0.24545595
],
[
-0.07932914,
0.20995777,
0.92920788
],
[
0.09704414,
0.42038927,
-0.03985804
],
[
-1.0619199,
-0.1092... | [
[
0.029549267992913655,
-0.0022301542748862963,
0.005397841235307583
],
[
-0.0022301542748862963,
0.021526455736683284,
0.006930691663978624
],
[
0.005397841235307583,
0.006930691663978624,
0.029931353289910645
]
] | true | null | null | null | null | null | 2.322144 | 0.88926 | null | CO_8975510226401414644237298 | 8975510226401414644237298282787221497560300324536248293629888723197037165818645481129342495644568116848181713844597790904904121637730693159585059395032979 | 6874697336234023276419565595265632205650648031685399044199708741039437235845729867924058424141739496305716317321791538219475659447758400243619833332999048 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.15390062,
1.59403035,
8.88898855
],
[
1.04867198,
10.462301,
6.30527239
],
[
1.91947035,
5.62606206,
4.07022997
],
[
2.23400259,
6.99326766,
0.87395478
],
[
10.76292906,
5.3107807,
10.31735174
],
[
9.15431429,
8.63174361,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5588"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003413458977396528902145 | 10034134589773965289021456840173192395081399724826928834032610031313515147120361081340867308393897519017905137429852004966455106730295170025436911729465873 | 2025-04-16T16:57:33 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.658799 | [
[
0.17247174,
-0.75873498,
-1.19300574
],
[
0.35787554,
0.91230477,
0.14293836
],
[
0.04810779,
0.8017523,
0.43458869
],
[
2.07487893,
0.35362308,
-0.67754215
],
[
1.17266775,
0.26986641,
-1.42302597
],
[
-0.49301537,
-1.0085704... | [
[
0.04438194407336593,
0.003798356742318032,
0.003982131531050737
],
[
0.003798356742318032,
0.03719035532440095,
0.006454877624438246
],
[
0.003982131531050737,
0.006454877624438246,
0.03337495701522597
]
] | true | null | null | null | null | null | 2.591545 | 0.990476 | null | CO_8144877946433277476910433 | 8144877946433277476910433614811108498073696838948894542278284199758178522923944470756843884318353443933384525568372120677595003427515599490932187145446323 | 9604889172627666378721691804539682413879955086056112269843676460047908348006882008879867944090957522190152008232494432363332978297078418261636594587921910 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30029624,
1.5026088,
8.35651052
],
[
1.109131,
10.22962193,
6.2932582
],
[
2.04940399,
5.62176623,
3.95787799
],
[
2.04127639,
7.20597296,
0.81410756
],
[
11.07448458,
5.08520696,
10.19196703
],
[
9.29023525,
8.63297219,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_306"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003493221949300418623047 | 10034932219493004186230476392902037284077404981075856604211787774434433663176268755219849141913476789904414210252649518955670635763062634583267001862343980 | 2025-04-16T16:23:19 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.47137 | [
[
0.52550859,
-0.86379304,
0.83142385
],
[
-0.55321587,
1.15840005,
0.14764777
],
[
0.91794507,
1.79289096,
-0.09015277
],
[
0.17996273,
0.7210937,
0.78209345
],
[
-0.341753,
-0.94194427,
-1.13553785
],
[
0.02695681,
-0.66488341... | [
[
0.028077405191156816,
-0.002545075690821115,
0.005925506549496144
],
[
-0.002545075690821115,
0.01436162586651071,
0.0035617194233870573
],
[
0.005925506549496144,
0.0035617194233870573,
0.024313166091856634
]
] | true | null | null | null | null | null | 3.010849 | 1.061352 | null | CO_9941470713974893434488836 | 9941470713974893434488836907081281813716413294030212132540082184746207356907135236646836589674850550229408138678350182452247747801882133137507301784731176 | 11273671475393514821392104394715704751086484414310390574687294094891762665301118207777134188817164658172201355590775664131107059350589109428971573229352188 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2877073,
1.60124523,
8.74780705
],
[
1.09475504,
10.30984218,
6.44178669
],
[
1.9160537,
5.64353347,
4.14483427
],
[
2.2626454,
7.03266402,
1.02282486
],
[
10.81247726,
5.33397332,
10.27505853
],
[
9.2738687,
8.52402552,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5919"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003847887647039627532156 | 10038478876470396275321569816301982164981974168136326320216055736526086842777042629502283862403364064615284084490298325296660037729840083249175454325490960 | 2025-04-16T17:54:22 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.468355 | [
[
0.14617039,
0.38308212,
0.59327917
],
[
-1.00018818,
-0.32804497,
-1.79056154
],
[
-0.11666397,
1.19396795,
0.27014617
],
[
-0.69952089,
-0.54227409,
1.13145214
],
[
0.44894872,
0.2433547,
-0.52182152
],
[
-0.04967194,
-0.2224... | [
[
0.030632560738212467,
-0.004185171118432538,
-0.00025077414985582593
],
[
-0.004185171118432538,
0.02773889469052974,
0.006731860457815513
],
[
-0.00025077414985582593,
0.006731860457815513,
0.02801417658159851
]
] | true | null | null | null | null | null | 2.205482 | 0.930174 | null | CO_1139472518617543795016927 | 11394725186175437950169270336932999888240643144596773798282184321068338996029865519647254532411370845635721623873346850519096410616449296321138586892314607 | 1222947161441073568140082797779359860352543110329373641902309339476274178145577569097405470710071168835129185867732092104570324984057973367716648918321691 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23570647,
1.45511204,
8.54618556
],
[
1.09953124,
10.24786874,
6.52644449
],
[
2.03731683,
5.55664069,
4.08466722
],
[
2.2501642,
7.02065526,
0.90447104
],
[
10.61517664,
5.25426301,
10.11572153
],
[
9.24803313,
8.60985594,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3620"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1003891736959894635358077 | 1003891736959894635358077349172936511206651156620240222666621233953909540572637110923082864757676005103446026977594447884950536441237175450717812837544032 | 2025-04-16T21:37:22 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.963723 | [
[
0.1432159,
-0.20001931,
-0.17463962
],
[
-0.71753763,
-0.21581579,
0.54809126
],
[
-0.46838368,
-0.72611007,
0.63598036
],
[
-0.2263378,
-1.45350334,
-0.0408118
],
[
-0.89060285,
0.20203569,
-0.13139647
],
[
0.51232667,
0.1198... | [
[
0.025864883416728487,
-0.00870078577419222,
0.0036035540932541866
],
[
-0.00870078577419222,
0.025205790931985616,
0.006499276886714637
],
[
0.0036035540932541866,
0.006499276886714637,
0.028176201589721766
]
] | true | null | null | null | null | null | 1.815225 | 0.927016 | null | CO_1297144466572785371904097 | 12971444665727853719040970553901063669334010268428284896280364182410607119990324101159712090545078565172777814153696571763320594059533608564999980491798655 | 587592904444011168490559189655675492824678970498681684985162309901051153417199941424454130188478183155857076613741315984782153009543139844685939286466517 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30606287,
1.56641162,
8.79365049
],
[
1.06335406,
10.40276806,
6.33643999
],
[
1.9750009,
5.70660248,
4.01831332
],
[
2.27863525,
7.06712489,
0.98535089
],
[
10.91124591,
5.26932338,
10.26135589
],
[
9.16137668,
8.62757638,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5252"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1004984274013313091792529 | 10049842740133130917925294300495745958367509666658046690261121126931900048520526527385802351339143591244387771070940987456098779353342277454979857000905383 | 2025-04-16T16:00:44 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.786168 | [
[
0.16370186,
-0.57974347,
0.28538073
],
[
-0.88063574,
0.23981885,
1.04826479
],
[
-0.08011312,
-0.54085431,
0.05979136
],
[
0.61011608,
0.73600292,
0.36143872
],
[
-0.1767055,
-1.67272833,
-0.6401361
],
[
0.08797156,
0.4050345... | [
[
0.03645116137747602,
-0.003120751972715342,
0.0005348653942859981
],
[
-0.003120751972715342,
0.0291175548340644,
0.01159653162378738
],
[
0.0005348653942859981,
0.01159653162378738,
0.037574535440381335
]
] | true | null | null | null | null | null | 2.90489 | 0.92362 | null | CO_1074587738142932823225227 | 1074587738142932823225227565928636910801943318868345545375112862359138879525137617876458395615490989214328463115720757880815034192346301287518466970601853 | 8764330698018807200341445378844644530120600306329468242906084310383911805357498955108713974923412426195144081456966510262767870147263610176706176923761714 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30764187,
1.50880901,
8.559901
],
[
1.13672593,
10.31521896,
6.39843144
],
[
1.91703914,
5.65597581,
4.09538849
],
[
2.25862046,
6.95268974,
0.9601559
],
[
10.85977836,
5.41251577,
10.25687958
],
[
9.27044298,
8.63399128,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5111"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1005438324585021277831814 | 10054383245850212778318147655499906768286073652135866175938247037239489117125876667960951401011297036386548170187892137470610597378521756861852314880584886 | 2025-04-16T16:26:20 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.688094 | [
[
0.42041826,
-1.14438413,
0.84362411
],
[
-1.78814981,
-0.81183673,
0.22106942
],
[
0.75766121,
0.47386432,
1.30319171
],
[
-0.58227839,
0.63194538,
0.41939036
],
[
-0.32051444,
0.66576606,
-1.41618391
],
[
0.19052471,
0.451389... | [
[
0.047362668300645824,
-0.005415496741968188,
-0.0035417570861610713
],
[
-0.005415496741968188,
0.033957131051403244,
0.00438953366233017
],
[
-0.0035417570861610713,
0.00438953366233017,
0.03010951955216547
]
] | true | null | null | null | null | null | 2.314679 | 0.967835 | null | CO_1181105542472987080919195 | 11811055424729870809191958551594866263051560827578693193604989283715995385251980483322887447865370780423058083819633281930342075897908561121728870129166663 | 7657358978399721217577019246254463532251273661020352582727576195376423190684863801853736760364378953742516899214355751633539053216541533170253437750513929 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.05256892,
1.3645325,
8.33749104
],
[
1.13671404,
10.32938622,
6.38738377
],
[
1.89323768,
5.5914087,
3.99452489
],
[
2.25061704,
7.07269302,
0.95069787
],
[
0.00075897,
4.91843438,
10.2475531
],
[
9.33762371,
8.48639045,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2699"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1005464633703829159709032 | 10054646337038291597090326780391977592881824060631950667791541268163948835124327346753255851688009232577571658459715493825290173316431973613514898686421770 | 2025-04-16T18:16:44 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.377418 | [
[
0.26071906,
-0.50709743,
0.32668064
],
[
0.44942008,
0.4148541,
-0.80570608
],
[
-0.05492037,
-0.79030599,
0.95865534
],
[
-0.96329032,
1.10735521,
-0.15156782
],
[
-0.32819421,
0.12025414,
-1.18813749
],
[
1.83515155,
1.01458... | [
[
0.03716354867309771,
0.002410158255880599,
0.0010302212056844415
],
[
0.002410158255880599,
0.038754870614075065,
0.0017790923316411437
],
[
0.0010302212056844415,
0.0017790923316411437,
0.030388334074984404
]
] | true | null | null | null | null | null | 2.278949 | 0.992039 | null | CO_7352465964918854354776243 | 7352465964918854354776243456416332171040942943542612037041996688241890838087435851810824624517441517540429601814270156873162026432797853971163095213952833 | 3170768472887371019798252435123371233406630829983988298315272595874489171153095622896916396103717530626546160455197083746095075020988004368137656118750294 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01544852,
1.55782144,
8.33499661
],
[
0.99259818,
10.22236354,
6.37796676
],
[
1.94277614,
5.62960062,
3.92772008
],
[
2.19586449,
7.20233164,
0.82724191
],
[
11.27790021,
5.05947551,
10.3391183
],
[
9.07620462,
8.42290407,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_575"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1005709690511279912992392 | 10057096905112799129923926433927300491825588985158751867697244783817722903301816196423589389595600615751858995718664736396928479227723320608645032275799856 | 2025-04-16T18:09:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.91913 | [
[
-0.55616044,
0.02618379,
0.23012827
],
[
-0.24137534,
1.03385435,
-1.25101433
],
[
2.26811639,
-0.41409298,
-0.10135768
],
[
1.13179582,
0.21004674,
-0.27321433
],
[
-0.43269527,
-0.02395135,
0.77230665
],
[
-1.11676447,
-1.11... | [
[
0.03430786389989495,
0.0003508899098273498,
-0.00022337086021221762
],
[
0.0003508899098273498,
0.03092869579213873,
0.007733852322606555
],
[
-0.00022337086021221762,
0.007733852322606555,
0.03128200975431435
]
] | true | null | null | null | null | null | 2.307834 | 1.002996 | null | CO_1089676888948568179209815 | 10896768889485681792098155718061666759070104855687974775087352465098060595242476839835397400744340639481145449608275690879257976472934957660800333558732236 | 10465485065449022688009285811798129705346446395986014332693813908940856730504535517443314553603889859753391257794042163973201955773126504490764594917198799 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24363715,
1.39712241,
8.53730784
],
[
1.03447594,
10.25248021,
6.55277188
],
[
1.68046157,
5.64600943,
4.09466702
],
[
2.28196058,
7.05333637,
1.01266678
],
[
0.01472502,
5.03392681,
10.14969874
],
[
9.28635896,
8.64549678,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3222"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1004324678795140476553934 | 10043246787951404765539344953211779747370518775873509349674535350574223326297783013618219297689923024420481870629202625294189156785395900705996310597191600 | 2025-04-16T21:28:46 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.447075 | [
[
0.61128795,
-0.08450808,
-0.03080239
],
[
0.36739286,
-0.07322501,
-0.4972992
],
[
1.39272195,
-0.43692635,
-0.09048316
],
[
0.20389795,
-0.49993789,
-2.0570772
],
[
1.05957969,
0.15349709,
-0.36853749
],
[
0.90089291,
0.32545... | [
[
0.059687109210375525,
-0.0009708354371213654,
-0.00327138675721213
],
[
-0.0009708354371213654,
0.046909765892397176,
0.0037201467819595836
],
[
-0.00327138675721213,
0.0037201467819595836,
0.041718458135174406
]
] | true | null | null | null | null | null | 2.250389 | 0.94254 | null | CO_1320745809377577493797864 | 13207458093775774937978649754910802423998913983139099342600617371959300103758995114579929776129397117775984447266401632115425835076532813157118030933934399 | 2507846018861186535109025033341096534188907565541921495151582695051094116521187984051708029943856308796538672805092722325650086088142038063489385843343211 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24643533,
1.50696728,
8.4164196
],
[
1.10662014,
10.33099796,
6.47777818
],
[
1.95595683,
5.69168973,
4.02776795
],
[
2.26623018,
7.11679421,
0.9611103
],
[
11.11716866,
5.05503263,
10.19314327
],
[
9.19997238,
8.51586508,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_939"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4962163146157781760502874 | 496216314615778176050287452508521935911978708227249042084532028737349874713290613209870429532999818858498567476516323211928047968494341899643827079256479 | 2025-04-16T19:00:55 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.609195 | [
[
-0.53870417,
-0.48477449,
1.01232209
],
[
0.21376015,
0.78118473,
0.80800044
],
[
-0.67875491,
0.11486537,
-0.41570561
],
[
1.07071025,
0.61377211,
-0.27422524
],
[
-0.91274368,
-0.09249734,
-1.12539998
],
[
-0.71396719,
0.373... | [
[
0.01903366901257932,
-0.0050333692773355445,
0.0010086504003491699
],
[
-0.0050333692773355445,
0.024520168712974896,
0.006035526205076928
],
[
0.0010086504003491699,
0.006035526205076928,
0.022175999480169174
]
] | true | null | null | null | null | null | 2.669632 | 0.963709 | null | CO_1985892880403413927009538 | 1985892880403413927009538193372084826786557770545550120461489872480943684042637766303117464133810551123274597970569312522437094198977033522032072703080143 | 11924300934378862235317420473355277748002398015244180784746489925756105798603276484021616558230363635784631675761212031404684965129442833994446573471208950 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32331641,
1.5527773,
8.55859482
],
[
0.92714113,
10.32115473,
6.39560902
],
[
2.01759287,
5.67259423,
4.1231179
],
[
2.15861066,
6.95760608,
1.08525782
],
[
10.96413033,
5.22915888,
10.28278789
],
[
9.17212582,
8.56444902,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3956"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4963534544928667202187777 | 4963534544928667202187777049547492841433797113478801040856460267648552645530286967238145213448758662922168021828183440562493860923186168010838105040537849 | 2025-04-16T20:56:28 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.112508 | [
[
-0.42554691,
-0.35077635,
0.59084186
],
[
0.10218142,
-1.40888016,
0.78486316
],
[
0.27446263,
1.10413488,
-0.17345249
],
[
-1.8380201,
0.51566315,
0.34283689
],
[
0.58606979,
-0.90018579,
0.24699657
],
[
-0.51460975,
-0.51439... | [
[
0.034708889655519305,
-0.001602445957998091,
-0.0026313222620206146
],
[
-0.001602445957998091,
0.02865403086276267,
0.004861097296570913
],
[
-0.0026313222620206146,
0.004861097296570913,
0.02649671321430382
]
] | true | null | null | null | null | null | 2.650983 | 0.962679 | null | CO_1907058701229250419110185 | 190705870122925041911018552537487899393050051907833155848064634167119959417794654300578818024467932320207613594321821551321769154081899154482250448712055 | 6665951676046443823800826685832405230847467651810385078898273799833625862220713106849243369817328462746116302348732543528861044894895261888417144115553691 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25569021,
1.52899385,
8.48187495
],
[
0.96743151,
10.34030032,
6.39033489
],
[
1.88374816,
5.57786264,
3.92293062
],
[
2.29403358,
7.01498901,
0.9321497
],
[
10.97986288,
5.12672943,
10.20646761
],
[
9.24153767,
8.5723396,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1915"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4968199624299843009916195 | 4968199624299843009916195983734117734448290616835918739396069943363676626568861436079585966855924436277454763383196726990812296732954762618045442022582062 | 2025-04-16T18:09:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.650559 | [
[
0.78046848,
-0.34584549,
0.05838316
],
[
0.46594671,
-0.03447112,
0.83274521
],
[
-0.74283247,
0.15976954,
-0.78715843
],
[
0.72214269,
0.57460101,
1.48350883
],
[
0.0515156,
0.15793445,
-0.62177102
],
[
1.16198354,
0.27364158... | [
[
0.05378629418332853,
-0.0007784082315327218,
-0.006155735367724573
],
[
-0.0007784082315327218,
0.04526324979938192,
0.00403572613409589
],
[
-0.006155735367724573,
0.00403572613409589,
0.04121577211445476
]
] | true | null | null | null | null | null | 2.153316 | 0.892877 | null | CO_2655481424124853462926524 | 2655481424124853462926524852812333256997240811147387481282123493058307727006194338992702495835099098455379241624503768071399570637932809591319708130808359 | 3239409927623008132112959164212831177891388355908140556722147071504661168946549934999193485474129005528083846722043926004889247747882926154282737892076565 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24387258,
1.46155289,
8.33579523
],
[
1.0659696,
10.26501262,
6.33004128
],
[
2.05159478,
5.66181189,
4.04058541
],
[
2.19834102,
7.10474149,
0.75371244
],
[
11.27603571,
5.10548561,
10.25036283
],
[
9.1257398,
8.41917733,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1101"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4968627349895391134867885 | 4968627349895391134867885537809578074974899287952408320017787113624894034914880170301931764654594502471157638517837300599592293344252579320816840760307937 | 2025-04-16T17:18:49 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.404332 | [
[
0.27716023,
-0.25764545,
-0.45183625
],
[
0.2554212,
-0.55888375,
-0.02666066
],
[
-0.08737131,
0.02588708,
1.71841001
],
[
-0.43785766,
0.06155773,
0.41124979
],
[
-0.01598147,
-0.28116031,
0.28863435
],
[
-0.00216814,
-0.263... | [
[
0.02884253368203936,
-0.006847231283728392,
0.0019705236482751706
],
[
-0.006847231283728392,
0.022421699326796222,
0.006794534602910616
],
[
0.0019705236482751706,
0.006794534602910616,
0.026923699384941123
]
] | true | null | null | null | null | null | 1.976161 | 0.837694 | null | CO_1542568995267053759230712 | 1542568995267053759230712226596529624854740057606640081370014406949084693308821304470527999764515131236051941312252882811849261764920969150152407471631880 | 5043470811622993181036427548499364868049533887279875501902747615122228178376773297826234053070158152170744678293552726650305961677194493808648130348730196 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.29770596,
1.57015072,
8.76422277
],
[
1.05657502,
10.41283981,
6.35330119
],
[
1.96787472,
5.68657206,
3.99615068
],
[
2.31855571,
7.04366252,
0.96247506
],
[
10.89208719,
5.27065313,
10.24916654
],
[
9.17748175,
8.60925762... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5233"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4965385466634546770282531 | 4965385466634546770282531805934585468265728830122430794930026711797692179931428836684179462331432699606933785005065182661720850339412195145238482858067643 | 2025-04-16T20:25:58 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.256754 | [
[
-0.11531085,
1.63775667,
-0.46290582
],
[
-0.150038,
0.36223634,
-0.55424243
],
[
-0.38849595,
0.74165669,
0.96005108
],
[
-0.47171918,
1.15466217,
1.00286526
],
[
-0.14446111,
0.61988387,
0.11030858
],
[
0.51505425,
0.2162585... | [
[
0.05063709502856828,
0.001062429770788976,
-0.0011709834456723087
],
[
0.001062429770788976,
0.03393566745647023,
0.005403456945762468
],
[
-0.0011709834456723087,
0.005403456945762468,
0.0356561065792329
]
] | true | null | null | null | null | null | 2.213599 | 0.919791 | null | CO_5757019200678125164507822 | 5757019200678125164507822760059920364116461762139140687576611751959632133931996390496878079717803932961282641065746928814270266194916126000248836666248591 | 4194443128684206407680409576702227289464396438489189477470971923823161452453239703483609859282994812228656715637438316651246158584412077321009083122302248 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.14626408,
1.36154558,
8.46334354
],
[
1.02074566,
10.3450116,
6.36499929
],
[
2.0548816,
5.59185656,
3.88862542
],
[
2.21552251,
7.10428468,
0.90793131
],
[
11.15102759,
5.0028793,
10.1194919
],
[
9.3043359,
8.48731936,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3057"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4965246186108779596946525 | 4965246186108779596946525671960211604251428572806621537657526631627379146053880868538271151662595233634571685094505184332247314538001168683620643846202026 | 2025-04-16T21:27:46 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.818711 | [
[
0.50401798,
0.31546974,
-0.47296618
],
[
0.24051772,
-0.37072284,
-2.50708635
],
[
1.07034257,
0.70782021,
0.1130416
],
[
0.41163921,
-0.98636245,
-0.09949721
],
[
-0.13353332,
-0.05878248,
-0.29932037
],
[
-0.70028337,
0.1143... | [
[
0.04494273727702119,
-0.0043493584911509404,
-0.0027900371481940425
],
[
-0.0043493584911509404,
0.04223277370394644,
0.005100220252820706
],
[
-0.0027900371481940425,
0.005100220252820706,
0.03184836926687977
]
] | true | null | null | null | null | null | 2.545735 | 1.008057 | null | CO_4344844023360636844084405 | 4344844023360636844084405628090115425666570470021988106475604075630685596702237437314659404523668928004470498207662548952149533825973644163549058662376193 | 5420628831563895224319352880375839063491392685894516616166757284786285194440983652714432935943948526235132907924318931120999116509632484438878601424326032 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.19527345,
1.44991619,
8.5397284
],
[
0.95868849,
10.32433267,
6.58506042
],
[
1.84192116,
5.57080478,
3.90333515
],
[
2.25627094,
7.15169149,
0.97411866
],
[
11.15514951,
5.15317656,
10.19106475
],
[
9.19644685,
8.58672666,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1823"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4932858721651763639518269 | 493285872165176363951826948001705926384976077936327937971688952858806665861172021413759483146714850156615219239094303966935153830071831949318431829537143 | 2025-04-16T17:12:12 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.421678 | [
[
0.05877096,
0.63936755,
-0.36229242
],
[
0.57069616,
-0.09924553,
-0.48731889
],
[
0.69269493,
0.05199621,
0.84796856
],
[
0.07945249,
-0.52379298,
0.53867002
],
[
-1.03211764,
-0.52244164,
-0.11393758
],
[
0.53147215,
0.05031... | [
[
0.0324466014452531,
-0.007816370172563687,
0.0033748293663779317
],
[
-0.007816370172563687,
0.026585246655722518,
0.007927418091806923
],
[
0.0033748293663779317,
0.007927418091806923,
0.02680184354366532
]
] | true | null | null | null | null | null | 3.023843 | 1.014563 | null | CO_1217973190528931771379945 | 12179731905289317713799455740891120185581801936421657323266819344870258662847781180307896779776595559142843738150362046016423920394774619464094293871866349 | 11607139849213708052173876555368188580845030739252127653820136240776186323855375194672943063730029153122782061146038393984702121568614336670815788376919136 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23089934,
1.49585016,
8.48701562
],
[
0.85642162,
10.40649594,
6.43400668
],
[
2.01361654,
5.65130929,
3.96139649
],
[
2.39052374,
7.06118061,
1.07975347
],
[
11.25021486,
5.18743169,
10.26130717
],
[
9.21295072,
8.49020534... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3433"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4947960367729079837126360 | 4947960367729079837126360792318987778609741504675541397198590506515233329013564014502758635054401889412670261737077698362576957703212634656774780842922782 | 2025-04-16T16:56:16 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.712544 | [
[
0.35651032,
0.8766038,
0.05686067
],
[
0.33045939,
-0.19536835,
0.59909463
],
[
-0.57850124,
0.21706706,
0.60294236
],
[
-1.82337277,
1.11016014,
-0.43826967
],
[
-0.43449759,
0.59601101,
1.36873545
],
[
0.04581922,
-0.3674572... | [
[
0.0270819945733164,
-0.002993905751542471,
-0.0018857915168499757
],
[
-0.002993905751542471,
0.02321511290773168,
0.004249624755228484
],
[
-0.0018857915168499757,
0.004249624755228484,
0.02766473664299771
]
] | true | null | null | null | null | null | 3.325648 | 1.009185 | null | CO_1060858325091999725843427 | 10608583250919997258434272805901124295555246980159014106605981820275041579868825360898475829853430322455782107153199984499967256895317959981448652722468029 | 12774184330666805378905179964737666936861269526198617480648553135963977620444674389041564401894362857560860685618593163140204882433390115364372266468005698 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25748153,
1.50013805,
8.57052268
],
[
0.89001045,
10.38188328,
6.42658719
],
[
1.93694278,
5.71875399,
4.10018916
],
[
2.34620446,
6.94496196,
1.11975121
],
[
10.95369321,
5.23194957,
10.22347554
],
[
9.03367519,
8.65529877... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3905"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4946139821497711046756475 | 4946139821497711046756475490814040550559554503122662388526864503116024212322320784785493633001131301016535924979814132970600523054603300683137551320434075 | 2025-04-16T20:22:40 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.076276 | [
[
-0.91758089,
0.68621839,
0.34174433
],
[
-0.49519039,
0.41136738,
-0.61105095
],
[
0.24705891,
0.19034277,
-0.74343506
],
[
-0.13404042,
0.10864662,
-0.28025328
],
[
-1.09866183,
0.56027543,
2.22855071
],
[
-0.51883311,
0.3210... | [
[
0.024428191100714883,
-0.0030880752507358024,
0.0038727533091213115
],
[
-0.0030880752507358024,
0.018859989172050215,
0.004312653730117393
],
[
0.0038727533091213115,
0.004312653730117393,
0.024744595430561414
]
] | true | null | null | null | null | null | 2.960437 | 1.02266 | null | CO_8009941126211246233710570 | 800994112621124623371057080506012246388818684361970231561016567640888700038734419945921470918159231266833073848370548387271103671257217000106487836672348 | 10223798685476366023904142903179768208859225621495577836768761059378768217050958323571302070505298581122920404952970583431465949059002684744383363054531941 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01907534,
1.48182769,
8.66732327
],
[
1.05075775,
10.30959123,
6.50711175
],
[
1.97213781,
5.61845823,
4.10261232
],
[
2.21767637,
7.06957751,
0.96207671
],
[
10.85247862,
5.27919199,
10.11795289
],
[
9.27426206,
8.53649913,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4054"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4949981856817462522009173 | 4949981856817462522009173155747909551867717227279649062130462180370577269130248615105935731769499602085827263907920048635838719255327996620259591620778019 | 2025-04-16T16:42:47 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.433863 | [
[
-0.20003042,
1.15742196,
0.1487192
],
[
0.673162,
-0.10443807,
-1.2432754
],
[
-0.19204801,
-0.79158105,
0.79521136
],
[
0.71234621,
-1.41243715,
-0.74375907
],
[
1.44427279,
-2.2964847,
0.41429003
],
[
-0.10355732,
-0.5426488... | [
[
0.016215130031686453,
-0.005107321230236241,
0.000554473825461528
],
[
-0.005107321230236241,
0.018727615514086023,
0.007936480619502995
],
[
0.000554473825461528,
0.007936480619502995,
0.020214804060633564
]
] | true | null | null | null | null | null | 2.74434 | 1.073581 | null | CO_1083210208749512251660861 | 108321020874951225166086127814676710030118151207376715232384461675247775755795141360867839668660407944095473189907306813721767920557339568336489321736457 | 12971856202636515547420804958294060999238474124587647297941053480282426467201603223949672212915586947289449067295715946640694183049175337734381487285058395 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.19172342,
1.54047839,
8.9133174
],
[
0.93682201,
10.43708199,
6.33951607
],
[
1.8848597,
5.72148781,
4.05312665
],
[
2.20408986,
7.05816661,
1.08298489
],
[
10.78274943,
5.40880398,
10.28978434
],
[
9.06793043,
8.57866999,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4403"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4950764078037111559433213 | 4950764078037111559433213945785972302175343982535493135129863033734041485298154139382435844991030179602287395593124927592913355897297936980487528772857550 | 2025-04-16T21:21:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.861762 | [
[
-0.65964521,
-0.70850804,
-0.65555333
],
[
0.26553887,
0.95344648,
-0.30842611
],
[
0.24123107,
0.09021601,
0.78777492
],
[
0.13365225,
-0.29107129,
0.94767539
],
[
0.37442599,
0.0784228,
-0.6462742
],
[
0.0392737,
0.73745252,... | [
[
0.05473939781134023,
0.004387323824816606,
-0.0014093329104206587
],
[
0.004387323824816606,
0.05250281857065032,
0.00018416552592851317
],
[
-0.0014093329104206587,
0.00018416552592851317,
0.03915341963901412
]
] | true | null | null | null | null | null | 2.536526 | 0.828627 | null | CO_2597163620794916661662218 | 2597163620794916661662218157865593096909633054972342895067073810546883001580973627864972627326788840166029550799708614371344796448748452744580024961085227 | 10941279735143440961132302603149719855828993340506955001948651042042266135154598599932284689482748142901886800186857804275718362766721825033448905342341115 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0444933,
1.58221374,
8.35900438
],
[
0.97288714,
10.17231026,
6.3647582
],
[
1.93557247,
5.63490376,
3.86812437
],
[
2.21753974,
7.29269183,
0.75773794
],
[
11.26197766,
5.07180841,
10.33469139
],
[
9.08801002,
8.45032487,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_607"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006370062660402136415761 | 10063700626604021364157614011639630055391234124835549869302869928348449170970570170696053541580622721700337375309816935311528402792364439461379817101513534 | 2025-04-16T20:26:41 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.562902 | [
[
-0.26552676,
-0.44060857,
1.31738583
],
[
0.52021059,
0.84957978,
0.94497784
],
[
-0.02409363,
-2.34138054,
1.39244456
],
[
0.57730114,
0.803322,
-2.88591784
],
[
0.49985819,
-0.3406838,
-1.28738039
],
[
-0.18133345,
-0.058939... | [
[
0.04878853173563922,
-0.00018775984251336294,
0.0006270534515092083
],
[
-0.00018775984251336294,
0.03524942760168381,
0.0068077201404635555
],
[
0.0006270534515092083,
0.0068077201404635555,
0.03693220543341485
]
] | true | null | null | null | null | null | 3.050758 | 0.996715 | null | CO_7103186760780824790199305 | 7103186760780824790199305959002301224638570107447504919539715643834291323108962911305216350883156776697421178161545111041562267080557637105106788898021482 | 9336886222197147283448115374350911963252772619984276743334109317799601295829509375796468076719499088337897186773391309777085107890193225140569269762040732 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00335513,
1.51699711,
8.2871126
],
[
0.92042486,
10.33225554,
6.32920358
],
[
2.06324688,
5.67385226,
3.92697459
],
[
2.32948069,
7.1409283,
1.10225555
],
[
11.1245067,
5.09290924,
10.23010717
],
[
9.10857089,
8.55184807,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2509"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006297503553837130459883 | 10062975035538371304598836125745183821845483534042679592298628818109155558931240322543668250331415653553527633356976878236271334383265612279431781688467252 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.71491 | [
[
0.11475986,
-0.70305062,
-0.40316662
],
[
-0.42337529,
0.06040933,
-0.33339569
],
[
-0.35994058,
-0.05620858,
-0.18263233
],
[
-0.62349527,
0.60975007,
0.4631374
],
[
0.77453449,
0.18839172,
0.43361241
],
[
0.60089312,
1.29039... | [
[
0.04437713185734685,
-0.006181550499129591,
0.0023842769083052646
],
[
-0.006181550499129591,
0.032164318397224244,
0.008589003360396558
],
[
0.0023842769083052646,
0.008589003360396558,
0.034521885896938435
]
] | true | null | null | null | null | null | 2.200115 | 0.894051 | null | CO_4468430328543568857640318 | 446843032854356885764031897709874866042688306913400457262460988562166615987295585080106094666217220803561587233593625272835696087223408347954511777909125 | 10074483694553510738888981743256488931786918528982018748032880809891906510850148312365817777680544785363038769256502084810131884256362038557999189802362494 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.19279171,
1.51456159,
8.49003245
],
[
1.0581121,
10.35361175,
6.48190712
],
[
1.92947083,
5.67305998,
4.01502141
],
[
2.25786478,
7.02887327,
0.90995522
],
[
11.23505864,
5.05592698,
10.14632458
],
[
9.25279143,
8.45216309,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2369"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006372251169474323954112 | 10063722511694743239541125569346781773129950439331324162040566365675391110572357520943745821574309783285761043092843481676197101238918759884611866790800312 | 2025-04-16T18:14:35 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.74797 | [
[
0.98181453,
-1.23667279,
-1.07711759
],
[
-0.70459099,
-0.91427127,
-1.21372428
],
[
-0.65499811,
-0.26894762,
-0.32659579
],
[
1.03560065,
0.90510817,
1.29173987
],
[
0.72089891,
0.12791751,
-0.81723094
],
[
-0.33045829,
0.71... | [
[
0.042566496686206046,
-0.0006752376647836803,
0.0007345804231073699
],
[
-0.0006752376647836803,
0.0308532264409884,
0.0039768380072969295
],
[
0.0007345804231073699,
0.0039768380072969295,
0.030797587999606392
]
] | true | null | null | null | null | null | 2.01152 | 0.8856 | null | CO_5377530338123382868576002 | 5377530338123382868576002271203442031301211014983225629899662465401130131231748345070918713989776292751496434518813400819574949910448800251420743217928586 | 3932649136743028495546273758893997120872122533504875313042815526771419452478169687777467187735912421665500057106085665105550656068423697479770230637348564 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23955228,
1.54778448,
8.46447797
],
[
1.03885617,
10.41560025,
6.51397553
],
[
1.97018822,
5.64252141,
4.02749105
],
[
2.2598726,
7.05088228,
0.92023248
],
[
11.2228054,
5.06955655,
10.11291747
],
[
9.22122265,
8.48636542,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2396"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006430956573593910354001 | 10064309565735939103540019232667472794293261212967033217347986749091191908833389482907095307918910737265487444540366061211785926771746465407750601785021865 | 2025-04-16T21:56:50 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.368618 | [
[
0.14504654,
-0.89325928,
-0.3659444
],
[
-0.42513952,
-0.49198843,
0.23809522
],
[
0.37703796,
0.16410972,
-0.99004322
],
[
0.24897558,
-0.37392958,
0.09020302
],
[
-0.6298447,
0.15276617,
0.48449265
],
[
0.90452356,
0.2187682... | [
[
0.020749013534725524,
-0.00625833230233589,
-0.0009563275172714342
],
[
-0.00625833230233589,
0.020318796340783554,
0.005197892056271353
],
[
-0.0009563275172714342,
0.005197892056271353,
0.02541024029527519
]
] | true | null | null | null | null | null | 3.621213 | 1.017907 | null | CO_1017074116841307536895311 | 10170741168413075368953114567444107645404288550368357117954212590379556051336344569188139763607485820512191908907373072878825178932556113820204461568689740 | 7476740998174605697123874973513357844003092552962300034790105492054008799470129671980469799779589574093303856011281612523924886442372158771863893554828511 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.08504097,
1.6337683,
8.87788604
],
[
1.14131383,
10.36875074,
6.4132923
],
[
1.80186779,
5.70276052,
4.29590058
],
[
2.12898717,
7.06853598,
1.14446764
],
[
10.82525462,
5.30650561,
10.25758032
],
[
9.14836865,
8.62849815,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5389"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006572058914249609181589 | 1006572058914249609181589019902694400525164886480265561118531901336677527751845612390368388664964935256080874472222387222663481941119403298576488290668292 | 2025-04-16T17:06:23 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.278505 | [
[
0.03821822,
0.84771871,
0.62705337
],
[
0.78379132,
-0.05442906,
-0.60101554
],
[
-0.11191226,
1.36746713,
-0.26653426
],
[
-0.38606421,
-0.07164969,
0.48398257
],
[
-0.4503902,
-0.27133738,
0.21366962
],
[
0.57833074,
-0.6021... | [
[
0.03886345376136449,
-0.00317903954150621,
-0.0011639029653727425
],
[
-0.00317903954150621,
0.027183483165703178,
0.008578463080516822
],
[
-0.0011639029653727425,
0.008578463080516822,
0.033648643838705555
]
] | true | null | null | null | null | null | 2.334634 | 0.924977 | null | CO_1136853486222377051973518 | 11368534862223770519735181900461137742262285934541490206220955130980622965724752697520777876497441791474580913848583701130466552617540950659832893471380586 | 2417987163868264211717785762967694270841986363419664092248323524429124805207706955442573894397309737788062038370583653769655699825071821455929124550258416 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.18420256,
1.47802368,
8.42268178
],
[
0.98269661,
10.38188351,
6.49290347
],
[
1.85938011,
5.58384294,
4.18248283
],
[
2.34086122,
7.04640223,
1.12573751
],
[
0.00635848,
4.976879,
10.25492852
],
[
9.34496662,
8.52608082,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1561"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4972862292184222363008368 | 4972862292184222363008368335583378880070152194658302451970311305077139060564615632903905723702333020203281929405307989441550678488996635342017466413017345 | 2025-04-16T18:47:29 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.027849 | [
[
0.49797304,
0.44593536,
-0.48828115
],
[
0.75940858,
0.04662956,
0.67918657
],
[
-0.24142687,
-0.28230411,
0.2313338
],
[
0.82453905,
-0.49468468,
-0.16511935
],
[
0.54548113,
-1.53081606,
-1.15804888
],
[
-0.34817183,
-0.5294... | [
[
0.038245743593114855,
0.00004982705337451395,
-0.00776250412628665
],
[
0.00004982705337451395,
0.024689335268322996,
0.0031545758715892007
],
[
-0.00776250412628665,
0.0031545758715892007,
0.02734647459037495
]
] | true | null | null | null | null | null | 2.825841 | 0.987736 | null | CO_1822104824527901812138371 | 1822104824527901812138371604224923779346506888843912258331606362914084773845358251720895839147500623027040091712415607985233755497503889015791095192132236 | 11488722069985877431537886532935972625743023157442332252625574156569782317472628425999867120940548951553415541661087407874092624942412919279230786612120417 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.12869625,
1.33868991,
8.58021364
],
[
1.0038729,
10.36563455,
6.38821071
],
[
1.9269951,
5.58179524,
3.97038717
],
[
2.20866065,
7.16690968,
0.93378501
],
[
11.17432069,
5.06979469,
10.20847895
],
[
9.34248148,
8.5888386,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3118"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4971993366778840591047141 | 49719933667788405910471419959222552903624152929843975527315408142052265619810224853941731058064289371641124050682896260392351161457561487459355949458187 | 2025-04-16T18:58:19 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.710858 | [
[
-0.33622569,
-0.90430864,
-0.89637625
],
[
0.78755449,
0.64751694,
-0.20677751
],
[
0.01778477,
0.07805543,
-0.39724964
],
[
-0.46954734,
-0.68443826,
2.01579169
],
[
0.24271394,
0.14289784,
0.54961081
],
[
-1.15992576,
0.4694... | [
[
0.042540840794423364,
0.000882654472447536,
0.0012497372973774951
],
[
0.000882654472447536,
0.02926991634454388,
0.00910851916108549
],
[
0.0012497372973774951,
0.00910851916108549,
0.02490963488162266
]
] | true | null | null | null | null | null | 2.452188 | 0.890782 | null | CO_1235962695726594200039296 | 12359626957265942000392961567709687542452472507296294035570070373580122661235769515795513806857206199257920838633391000990796434377330526577522603253823145 | 8457337745819005856997554293841457431433595929580026284878592369685406678159115046584592002743616091510961021332645151744954217783684895638554776312016763 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25043534,
1.46086054,
8.52462486
],
[
0.96147364,
10.24390555,
6.43775382
],
[
1.99503086,
5.63066537,
3.98710279
],
[
2.27218431,
7.09131518,
0.92803605
],
[
11.23434194,
5.14432048,
10.11499769
],
[
9.25445857,
8.5331934,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1393"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4971429172187298547170520 | 4971429172187298547170520938393829897372399326485862045839112708514244476614198557179085291697775240237246050440232841543180568568098610804774918711631128 | 2025-04-16T18:47:34 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.905487 | [
[
0.40975517,
-0.18987701,
-0.36174325
],
[
-0.53275248,
-0.17760519,
0.65814295
],
[
-0.43357068,
-0.75915422,
0.61763191
],
[
-0.04661123,
-1.64190932,
0.23244082
],
[
-0.79253747,
0.16651656,
-0.14277413
],
[
0.42022819,
-0.0... | [
[
0.02501167385652567,
-0.008921926917684305,
0.0036557577572661083
],
[
-0.008921926917684305,
0.025679650623946993,
0.00560204686766579
],
[
0.0036557577572661083,
0.00560204686766579,
0.0267497342637544
]
] | true | null | null | null | null | null | 2.205221 | 0.945121 | null | CO_8125500566769495110506644 | 8125500566769495110506644659137091099722844147588337332829627355987751157225332144939480002604523308220465161721676333657331749443588275629351988364604992 | 11982172815393464877419910263499076106655953256989358312561476252272869566447747489864095726846397654103192278252252309783646307393527016874341905777521310 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30795218,
1.56505616,
8.79988287
],
[
1.06327883,
10.39967487,
6.33357712
],
[
1.97556148,
5.70956414,
4.02556016
],
[
2.26880029,
7.06976853,
0.99030123
],
[
10.91347738,
5.2695178,
10.26382029
],
[
9.1589619,
8.63184456,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5256"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006639348914176675384768 | 1006639348914176675384768623792218793723389430914092249417123556518419448798290904626489898827058506681465884452276979877898828420970835075707136207551020 | 2025-04-16T16:10:41 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.614819 | [
[
0.57290633,
-2.17058129,
0.06167114
],
[
-0.75703316,
-0.07906877,
0.63675834
],
[
0.54933362,
-0.02318154,
0.60463332
],
[
-0.61074282,
1.3256454,
0.24727541
],
[
-1.00771036,
-0.32688872,
-1.3023198
],
[
0.42341377,
0.304697... | [
[
0.01558964156993396,
-0.0022721802719741697,
0.007217785392615312
],
[
-0.0022721802719741697,
0.01354840129246255,
0.007153233202390268
],
[
0.007217785392615312,
0.007153233202390268,
0.01935083441332413
]
] | true | null | null | null | null | null | 3.276438 | 0.988779 | null | CO_3808819841902849317764787 | 3808819841902849317764787546545313445197813485592166337364798783833553600618819074634179420089111750101955476470995595203009220043417508566133073360767802 | 12967238413149013131018702493543639542572131294316092196887559936082027030478013510001891194060626193318397836281482709895523118102526608632020860024213569 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.24872274,
1.7478494,
9.0060645
],
[
1.00670041,
10.49454173,
6.30752482
],
[
1.86606364,
5.69234039,
4.18914766
],
[
2.26564943,
6.88988199,
0.98667022
],
[
10.85907865,
5.43650451,
10.28582749
],
[
9.08711963,
8.54055976,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4490"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1006826212819144369130002 | 10068262128191443691300022828015498127433422130759190647029125293775189134641846877111556136594512020824937371290374787797551244730398054099884479155604222 | 2025-04-16T18:47:54 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.584448 | [
[
0.5523052,
-0.68041569,
-0.37584289
],
[
0.45127209,
0.60273957,
0.75530426
],
[
-0.306165,
0.11677321,
0.65170928
],
[
0.61380524,
0.80104247,
1.08947596
],
[
0.4950749,
-0.40122543,
1.04776144
],
[
-1.5779694,
2.30406584,
... | [
[
0.043975566966405706,
0.002716361525626876,
-0.0009464464281365204
],
[
0.002716361525626876,
0.03314610520498241,
0.005478584836431537
],
[
-0.0009464464281365204,
0.005478584836431537,
0.03404365090707982
]
] | true | null | null | null | null | null | 3.063596 | 0.900274 | null | CO_2988582646141824066849901 | 2988582646141824066849901960902859170214742848242969403054296104560147566957464527513135762155677589118081115004294169333453012854118978447125792412803324 | 6310699530547733198525997991258092973749974783801770657436458379530747922706962385205239753884770734642913890027551374073799611829770775186850563186202759 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.12427138,
1.34943134,
8.36110261
],
[
0.95095483,
10.20421847,
6.39393395
],
[
2.05394226,
5.57365994,
3.96703691
],
[
2.20738177,
7.19862336,
0.83936102
],
[
11.20805896,
5.0171039,
10.16529625
],
[
9.26902101,
8.44673635,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2613"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007094450263521763755390 | 10070944502635217637553908791171265784321114475386162272649153037044933257466678732100648563887808576704791405437003971887460796172082698775624851442665318 | 2025-04-16T18:47:34 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.245512 | [
[
1.03739749,
-0.95556545,
-0.05068408
],
[
1.09680474,
0.03548537,
-1.14632176
],
[
-0.64654979,
0.33194525,
-0.1059463
],
[
-0.06652408,
-0.41849145,
-0.30466107
],
[
0.34061557,
0.88469917,
0.81792246
],
[
0.73683742,
0.56624... | [
[
0.04605210605504799,
-0.0002600435710964033,
0.0007221323635482175
],
[
-0.0002600435710964033,
0.031616688636179606,
0.008664214993393569
],
[
0.0007221323635482175,
0.008664214993393569,
0.03818227346836093
]
] | true | null | null | null | null | null | 2.233014 | 0.949015 | null | CO_2329617759250644557785002 | 2329617759250644557785002409814925610910634163911231245859156116779636531831596376972572010504844531208848558287958603492801369993779675600119213605986275 | 12807975657754788050711497238130761684801927926292973551809261272496323599492276477712381538705449025280500393365061353565503650667366079743138313888153638 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.19888951,
1.50278566,
8.29836545
],
[
0.93799824,
10.31203512,
6.43197484
],
[
2.12122462,
5.5993156,
3.94402818
],
[
2.30467599,
7.12093833,
0.96956407
],
[
11.17464427,
4.9767784,
10.07341382
],
[
9.19496562,
8.45994275,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2990"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007087016990224158160550 | 10070870169902241581605502426303010248772517257417541115650898092410994820789310294529166878187221637461269763515509925836692790396220178766027491086053104 | 2025-04-16T17:11:48 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.226967 | [
[
-0.28760729,
0.00084992,
-0.40954241
],
[
0.44320409,
-0.99232322,
-1.05568689
],
[
0.44100165,
0.94802165,
-0.1029125
],
[
0.32573966,
-0.56641831,
0.29589075
],
[
-0.19396312,
0.15292821,
-0.48267047
],
[
-0.0289645,
-0.3449... | [
[
0.04422686628308089,
-0.006989481830291853,
-0.0048652036353569045
],
[
-0.006989481830291853,
0.04406703388590602,
0.00285140078858402
],
[
-0.0048652036353569045,
0.00285140078858402,
0.03615705050113287
]
] | true | null | null | null | null | null | 3.126041 | 0.904122 | null | CO_1257377395317651458848053 | 12573773953176514588480538044699813089126547451051479234802682191849349536966339778804462682111050746063593799815152578409930249477197161997281688818723639 | 7674934370528461617759736813477764456993840750454034028421461919947417552689602237143739226200330475911617184338701640221232916593446254842587562571980301 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21543394,
1.47019994,
8.52762175
],
[
0.95271238,
10.33249097,
6.56613757
],
[
1.84038351,
5.57500057,
3.90141524
],
[
2.25307023,
7.11792173,
0.96925987
],
[
11.11874154,
5.15278773,
10.20472898
],
[
9.20430299,
8.59334221... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1839"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007122617663898029226759 | 10071226176638980292267594196411354214139795945477409759714217493946782228950472053957205553865686995653058304578860512006922604996370923822885799171701268 | 2025-04-16T18:59:53 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.515675 | [
[
-1.11711609,
0.67892355,
-2.25292505
],
[
-0.48162557,
-0.91683034,
0.95879308
],
[
0.58444782,
0.61299653,
-2.7660641
],
[
-0.35978048,
0.19419037,
0.34467984
],
[
0.27364253,
-0.35222556,
-0.17548769
],
[
-0.90123338,
-0.812... | [
[
0.04635298371344204,
-0.0034850609586425945,
0.0006807042281364939
],
[
-0.0034850609586425945,
0.03562375991449744,
0.007399660971260629
],
[
0.0006807042281364939,
0.007399660971260629,
0.03182176895986823
]
] | true | null | null | null | null | null | 2.892828 | 0.961098 | null | CO_1770537800077559612069333 | 1770537800077559612069333525749980082268869995703030766360643292808551522083589263139051868139991085723225085856527995913271503135352556328836799205142391 | 8233611673934576599787191901705985981376252760516268985790338999094313229842518891948220880346182989561472439206519406352389541222934574493420257445709938 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.26364016,
1.43578031,
8.51765265
],
[
1.09110749,
10.46084935,
6.34250572
],
[
1.80938439,
5.6338867,
4.27481244
],
[
2.3264813,
7.0215691,
1.01399653
],
[
11.27550412,
5.06490282,
10.25971231
],
[
9.30975267,
8.59179913,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2793"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007148417092038611287865 | 10071484170920386112878652883120625790037772257631146841461758478247885522738930247451413936708332355937156857471239501039055632826226980230729028969591149 | 2025-04-16T21:56:50 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.177265 | [
[
-0.09408016,
-0.28455857,
0.61383175
],
[
0.85063696,
0.42508208,
0.23208282
],
[
-0.3258531,
-0.31453306,
1.89379447
],
[
-1.56800263,
-1.46217782,
-0.16171534
],
[
-1.50379068,
0.88503001,
-0.69953661
],
[
-2.09734034,
0.568... | [
[
0.027046767907749514,
0.0008599993983884253,
0.002546956170139616
],
[
0.0008599993983884253,
0.028542731460633734,
0.001680790535225366
],
[
0.002546956170139616,
0.001680790535225366,
0.025792213039138114
]
] | true | null | null | null | null | null | 2.460366 | 0.956896 | null | CO_4772821979743554353221520 | 4772821979743554353221520218362710365272802990029243732811649229169626777630099420745272984094447636770255764616407126924615780574147806404626948645036686 | 4119115364313225055323936374163833513532267416708401100068356315144878190968894674536651819428629963777422655388050960772712711271137582032103922418379202 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24297109,
1.53270066,
8.49199496
],
[
0.86900252,
10.37363287,
6.41084104
],
[
2.03596453,
5.58177484,
3.94749117
],
[
2.39129959,
7.05034322,
1.11859435
],
[
11.18253394,
5.21575228,
10.2838932
],
[
9.28646976,
8.50929394,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3466"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007256504884327965446304 | 10072565048843279654463040290602573092392984492412936620330886868802855809462919567216949838718064642448124462098778774179522556026849489677590833791900224 | 2025-04-16T16:54:28 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.36062 | [
[
1.23427654,
-0.69299589,
0.08583159
],
[
-0.80937962,
1.06012431,
-0.58016893
],
[
-0.46798415,
-0.81905031,
0.63643142
],
[
0.75991124,
-0.68877949,
0.19212444
],
[
-0.7411788,
0.98750183,
-0.08271613
],
[
0.2059986,
0.097014... | [
[
0.020289098360309815,
-0.002758498615335681,
0.006993927432547892
],
[
-0.002758498615335681,
0.015748449591906567,
0.0053833791343761445
],
[
0.006993927432547892,
0.0053833791343761445,
0.022314520044705428
]
] | true | null | null | null | null | null | 2.469449 | 0.966233 | null | CO_3543337793499377081215278 | 3543337793499377081215278541582436645183368384389436797485094027941511644843098115525700472540430015746795216838503729531459706381885275767986597198178256 | 6153742281259575575921730536539623674423542308467040618654509341147650444812682327470059681708147616751847434093169463134100224360918617659188006508154033 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04703384,
1.67233182,
8.92326271
],
[
1.09616999,
10.36207005,
6.5534078
],
[
1.8849935,
5.67231348,
4.03619566
],
[
2.26208821,
7.01206123,
0.95569319
],
[
10.89544606,
5.32033174,
10.27874415
],
[
9.14488912,
8.54243593,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4820"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007261744804038797570032 | 10072617448040387975700328621051162869736880605878618213680421824128403840308375375567175218557783929174387123514141970108212851126180069775394361822912775 | 2025-04-16T21:44:51 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.539373 | [
[
-0.98147529,
-0.26315398,
-0.03330403
],
[
-1.08634342,
0.07802707,
0.60848138
],
[
-0.4648377,
-0.01969159,
-0.84766326
],
[
-0.57967577,
0.61960457,
0.05109728
],
[
-0.10009109,
-0.12236747,
0.0873654
],
[
1.45432417,
0.4113... | [
[
0.049684897399296775,
-0.003012641245251655,
-0.0012862164653051965
],
[
-0.003012641245251655,
0.04457772281331744,
0.005379355158544578
],
[
-0.0012862164653051965,
0.005379355158544578,
0.03358237912193108
]
] | true | null | null | null | null | null | 2.56531 | 0.934601 | null | CO_1203550367419572916234365 | 12035503674195729162343658136217422072264536372027374018464299167221356011680841986961704300152817401555159108041594211067114097213957009237334764903991641 | 6799770566883557718611437221266716952052687856630009909863893852914617731729006990155568915957227860699040312477452845880875025711362412309597587870547357 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.03983935,
1.50000573,
8.29431672
],
[
1.14338488,
10.25318796,
6.25000061
],
[
2.04681768,
5.67997056,
3.95759724
],
[
2.20793556,
7.27886638,
0.71063488
],
[
11.25291776,
5.09927702,
10.15122257
],
[
9.08573017,
8.41432658,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_723"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007411218832388646456627 | 10074112188323886464566278143260177255354753290351127422655316785901562367524987305979963461395936955041518178012692291855770275982709834183017599951822103 | 2025-04-16T20:58:52 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.007012 | [
[
-0.00782744,
0.92766634,
-0.45461785
],
[
0.82010592,
-1.03453421,
-0.53905793
],
[
-0.30341903,
0.5184422,
0.83706657
],
[
-0.36282577,
1.31412282,
-0.215323
],
[
-1.23934438,
-0.87196329,
0.19258586
],
[
1.12603377,
-0.27342... | [
[
0.04442779225829532,
-0.0020152891685485765,
-0.005203935640901346
],
[
-0.0020152891685485765,
0.028353995926689288,
0.00652892935410383
],
[
-0.005203935640901346,
0.00652892935410383,
0.03144231905896002
]
] | true | null | null | null | null | null | 2.330708 | 1.000361 | null | CO_1128962540899024679168709 | 11289625408990246791687094143881075697775194059075670627957623352407933936383972249471746896818601868465074693726829085759626424487159625630309428884348136 | 10963115816506055224439706668183905465377170803500619633461124520248056574923380580451498166111536626883742473251069146875457455197999656417183782560439071 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.1969483,
1.41091387,
8.55398664
],
[
0.93939098,
10.36864153,
6.47120307
],
[
1.88378272,
5.61695559,
4.01554291
],
[
2.27342864,
7.03976323,
1.15946366
],
[
11.32455689,
5.17961271,
10.22842247
],
[
9.23440107,
8.51513976,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1456"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007437416294553917368366 | 10074374162945539173683660096937238932773559795298652848512431461466318843683939586352233366247797069250591573211333624906931708955169897531844880273116552 | 2025-04-16T15:43:19 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.348754 | [
[
0.533624,
-0.98368238,
-0.14323071
],
[
1.04207434,
-0.07582408,
-0.756015
],
[
-0.58020944,
0.36646651,
-0.23183217
],
[
-1.00943258,
-0.37559981,
0.30715932
],
[
0.56976351,
1.20626102,
0.83317875
],
[
0.63034678,
0.57197456... | [
[
0.04651645242007516,
-0.0010808520967777687,
0.002320644978668759
],
[
-0.0010808520967777687,
0.033731406530582674,
0.008774917020684066
],
[
0.002320644978668759,
0.008774917020684066,
0.03379399898680634
]
] | true | null | null | null | null | null | 2.122574 | 0.923019 | null | CO_7009834036998997181019483 | 7009834036998997181019483566623998947083531925593165802819903830620428895448737844115794011946373974492207280032144776628904280372959810951442550310715995 | 12596620591803742076909282609760506599866264640891729447273301912475991801057372083280532203821435902741983006496421297423502808736812643191972934239891859 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.19237603,
1.49455304,
8.31709728
],
[
0.94691777,
10.31723358,
6.42209876
],
[
2.12063435,
5.60330258,
3.93580689
],
[
2.30018202,
7.11896336,
0.95882184
],
[
11.16450964,
4.97297699,
10.07300686
],
[
9.20885135,
8.45255294... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2997"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1007462760600407939690271 | 10074627606004079396902715681285301836090754207933643168838689936415201338232974835678826116281028201492418785741560752571622717526594757325572594027999572 | 2025-04-16T15:44:05 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.368474 | [
[
0.01782201,
-0.30906077,
0.37314033
],
[
0.85471583,
-0.43517877,
0.15678919
],
[
-0.21189258,
-1.20366271,
0.86164608
],
[
-0.23218605,
-0.04250802,
-1.52360853
],
[
0.81387966,
-2.44560512,
1.55781564
],
[
0.06779953,
-0.858... | [
[
0.0244570512459696,
-0.006811124609065323,
0.0023450819474097272
],
[
-0.006811124609065323,
0.028920950361180055,
0.0043201312515369844
],
[
0.0023450819474097272,
0.0043201312515369844,
0.02146393601900698
]
] | true | null | null | null | null | null | 3.011673 | 1.07987 | null | CO_6709906695221267160325693 | 6709906695221267160325693423671460306205266807071812977624640052909444819669980248340383525860106285636164840951978878926232694708570061393487107845420804 | 3479657848196729985537558809415707802254852802047088523238244995976325933993990354529744063934025647304614783572122328064870687492250542391222759261885724 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.16515234,
1.64049726,
8.89211199
],
[
1.01457785,
10.41535565,
6.3803301
],
[
1.95491734,
5.66099413,
4.12323029
],
[
2.29604401,
7.01246649,
1.14195645
],
[
11.02029896,
5.45877603,
10.22137572
],
[
9.09421193,
8.69130873,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5726"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1008584449469226334163043 | 10085844494692263341630434743071443691405880530951407849304690985340510108834353361244814171532542342270935526371528048513628637950132063698942038506682481 | 2025-04-16T16:50:09 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.38336 | [
[
-0.33335556,
0.33556173,
-0.51087121
],
[
0.67579275,
-0.62640318,
-1.06045159
],
[
-0.53598725,
-1.40237313,
0.49116847
],
[
-0.72722696,
-1.0734457,
-2.03050316
],
[
0.09036487,
-1.16162558,
0.910312
],
[
0.2469159,
-1.30863... | [
[
0.02381816951675744,
-0.005156816753370517,
0.004655361801669351
],
[
-0.005156816753370517,
0.026624407200936732,
0.002921084316948236
],
[
0.004655361801669351,
0.002921084316948236,
0.019587383046651932
]
] | true | null | null | null | null | null | 2.409167 | 1.025166 | null | CO_6929462696123889979393500 | 6929462696123889979393500457319142379371907473162886934977866465634600368063359873682791130423752526259646102696842151960378229057209642279092982318491471 | 9165406604987417578313416497988263146387128241405309791078426002434209086058746250415846029379963866561892734322356570370399868955216621433290413515107095 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.14780125,
1.63198389,
8.89867316
],
[
1.01226039,
10.42396509,
6.41518966
],
[
1.95972526,
5.65679879,
4.13380971
],
[
2.30897692,
7.02582199,
1.13377572
],
[
11.02801189,
5.45037131,
10.21672867
],
[
9.10042312,
8.69224013,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5734"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1008648643776996670379265 | 10086486437769966703792653254241402952305982572095767764665449430535252090762131457918839802273704492750899901827274775809386776356541192121510642648803328 | 2025-04-16T17:54:22 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -951.999326 | [
[
-0.56162263,
1.52782755,
-0.25874277
],
[
-0.3592229,
-1.4931837,
-0.15516558
],
[
0.06493288,
-0.49073152,
-0.06604869
],
[
0.6682571,
0.39225436,
-1.26603728
],
[
-0.34891251,
0.24246788,
0.60342117
],
[
0.22263298,
-0.96784... | [
[
0.03544610471325135,
0.002309085048409165,
0.0046367908903143075
],
[
0.002309085048409165,
0.039988361163333735,
0.006527083109462884
],
[
0.0046367908903143075,
0.006527083109462884,
0.03176774595211969
]
] | true | null | null | null | null | null | 2.645419 | 1.075784 | null | CO_1254591871588365770839432 | 12545918715883657708394320219930339827802727913315582340378428506995564903039703679378835261727108637124581266906877664733297510165384856546353866701600564 | 6765878464957739994654144294708489825869850206100177414212576960025722634316391678450751846498912651452763404600014321382597781918797969302695600754316487 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.05933071,
1.42080095,
8.28794634
],
[
1.08966989,
10.39508674,
6.20241457
],
[
2.01939824,
5.61985007,
3.97166979
],
[
2.09255485,
7.25120902,
0.81665195
],
[
11.15281811,
5.01466532,
10.1178499
],
[
9.17256574,
8.62096207,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_229"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1008761113258212375104327 | 10087611132582123751043273864923405329443080699692798557539620960586020282724442069824390971611455806245043814706124111481256680825908933024905180619911396 | 2025-04-16T20:04:47 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.969042 | [
[
-0.40656683,
0.87239725,
0.44873527
],
[
0.92542267,
-0.3584748,
-1.62393602
],
[
0.56512419,
-0.27531409,
-0.02654461
],
[
-1.40618709,
-0.12527159,
0.31772076
],
[
1.18249878,
0.06214677,
0.096241
],
[
0.41792298,
0.45836881... | [
[
0.031573585161129826,
-0.0051025019800363825,
0.008813864742920108
],
[
-0.0051025019800363825,
0.023317249880569473,
0.009582327753811648
],
[
0.008813864742920108,
0.009582327753811648,
0.03276927718105423
]
] | true | null | null | null | null | null | 2.491339 | 1.036667 | null | CO_9114152425611493354936367 | 9114152425611493354936367114892117286793149899298201071109406718846830992196762642966128223939132718135248937103574862080793297388438363446730387488780772 | 7533543972949424222206481599798607189812811527834438162802925150433505270860050651205498377558573698110450386224684659893917859043811569029713866219966834 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32137985,
1.52923982,
8.62112839
],
[
1.10193775,
10.36425121,
6.43377533
],
[
1.93984598,
5.67241703,
4.05449764
],
[
2.39378643,
6.96638683,
0.92594235
],
[
10.83597792,
5.31497139,
10.23942902
],
[
9.22562735,
8.57379658... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5171"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1008857885091028528671957 | 1008857885091028528671957203619620222903621031088493924781731281037967451037911063876949869737592471889272063373944571908635909285264317330638411335621996 | 2025-04-16T17:04:26 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.051698 | [
[
-0.39882275,
0.18491165,
-0.60329801
],
[
0.11520312,
0.04862719,
-0.3190265
],
[
0.46101284,
0.4383162,
-1.73871029
],
[
-1.03855856,
-0.50901436,
1.3682753
],
[
-0.31928664,
0.11962777,
-0.0133531
],
[
-0.43406731,
-0.088308... | [
[
0.056329212789871214,
-0.0010472764851369375,
0.0015100199557224747
],
[
-0.0010472764851369375,
0.038760150331610684,
0.006518287350108362
],
[
0.0015100199557224747,
0.006518287350108362,
0.04300154264864929
]
] | true | null | null | null | null | null | 2.894875 | 0.9144 | null | CO_8890864609293652031829586 | 8890864609293652031829586247550526617524215322076181384411005330679884675456834785560965778802647891311946880927711295669400617159767383003961822556279099 | 6735121051325389360574692337656965165485031667242341853780366860548198604847668659157070378636635185032419919934591078213589603371779857023690239048928270 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21582945,
1.3973507,
8.36116583
],
[
0.91162101,
10.25951201,
6.35531411
],
[
2.05376201,
5.59290375,
4.0209769
],
[
2.28819184,
7.21794195,
0.89209011
],
[
11.15637808,
5.06909339,
10.19476226
],
[
9.17284955,
8.50389303,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2573"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1008065876337706510325567 | 10080658763377065103255676633166360301954091093276179365045443715419231987348887284373072004150520140086327245232361633988427511232316430361641247254172483 | 2025-04-16T21:57:13 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.975805 | [
[
-0.77496759,
1.33121059,
-0.83927092
],
[
0.87139491,
-1.00908006,
-0.04635661
],
[
1.49826571,
0.75657546,
-0.30680543
],
[
-0.39423267,
0.74818411,
0.82922908
],
[
0.27794252,
-0.62985207,
-0.47490891
],
[
-0.63632514,
-0.09... | [
[
0.04947935972902695,
-0.002134691641107737,
-0.000996948669243745
],
[
-0.002134691641107737,
0.035453354625557654,
0.010301802189423136
],
[
-0.000996948669243745,
0.010301802189423136,
0.03222028632163149
]
] | true | null | null | null | null | null | 2.417683 | 0.963026 | null | CO_1301222972624415799791756 | 13012229726244157997917561780329628134428742058252022508096182333519370096109704058979596845478199940588859265902952472981700742969477489294325583650199859 | 8280972421513223032635812505482760977234621488547472309837756513408888283104438534171077378394305907517114960973254214015289069340517899913251264468348608 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00568336,
1.47464554,
8.46284278
],
[
1.02009194,
10.38928963,
6.39968607
],
[
1.8345889,
5.64305548,
4.21529366
],
[
2.31321893,
7.0427318,
1.07024322
],
[
11.27067524,
5.12079263,
10.26126321
],
[
9.23709751,
8.61896988,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2828"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4973788830268266642902998 | 4973788830268266642902998595724886580812299711340095900178377296497280961485376975854974713875055289205677382428564618695702853891964325560056878472771371 | 2025-04-16T16:44:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.648142 | [
[
-0.3104077,
0.91225361,
0.33075336
],
[
1.02714928,
-0.2368848,
-1.57316588
],
[
-0.11388886,
-0.57701567,
0.68746108
],
[
0.64988521,
-1.22454256,
-0.66772975
],
[
1.71438641,
-2.42937505,
1.03024017
],
[
-0.23847661,
-0.6613... | [
[
0.01679582079194449,
-0.0045792127688997425,
0.0004921931451017215
],
[
-0.0045792127688997425,
0.01981210879494067,
0.007482760292690947
],
[
0.0004921931451017215,
0.007482760292690947,
0.022172304307038357
]
] | true | null | null | null | null | null | 3.274226 | 1.027155 | null | CO_7138736799078066580560038 | 7138736799078066580560038771606168627027949113706379044176708476912163177366540902108088282821063812775467911145597258011114876704848505736576416010378542 | 6735147433468970073736440991987144358113714526605690528455685231395292781786457552447952233374893751306311404950499689686652545265373476734419146287201059 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.19407759,
1.54770744,
8.91760552
],
[
0.92983451,
10.44005883,
6.34265017
],
[
1.87945347,
5.72294094,
4.05933423
],
[
2.20391437,
7.05113119,
1.07826035
],
[
10.78251762,
5.41654206,
10.28611787
],
[
9.07107947,
8.57436272,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4407"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4974864128354654955735851 | 4974864128354654955735851835921081648263075036890803754871633363804954690858743674776295575817706914950048099868183028934295613510693683034376508081661145 | 2025-04-17T18:16:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.7616 | [
[
0.02868675,
-0.47393431,
0.64886267
],
[
0.26475294,
-0.0793428,
-0.45597233
],
[
0.12501282,
-0.3241529,
0.15158374
],
[
-1.19553963,
1.49574983,
0.25922622
],
[
0.66499826,
-0.2894408,
0.03408362
],
[
-0.2479534,
0.3730985,
... | [
[
0.06068962003792586,
-0.0027408694166360416,
0.0017143675449642413
],
[
-0.0027408694166360416,
0.042508698152138216,
0.0028033706532038295
],
[
0.0017143675449642413,
0.0028033706532038295,
0.040322462618223726
]
] | true | null | null | null | null | null | 2.269796 | 0.922413 | null | CO_8582896510351519550978789 | 8582896510351519550978789102584745351514269350159295220657150303538601812895214172765584416850005094953117924868734307968333487724830896303228505491284556 | 4160460666522311292007014937226338005131619664682037181470208509665418693391492134300483840997361915331152959476504686810493206901506104024841664975258569 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.27334074,
1.48935255,
8.33613421
],
[
1.05078098,
10.3813798,
6.32846908
],
[
2.02141263,
5.59487985,
4.05826801
],
[
2.23918802,
7.10942184,
0.80160778
],
[
11.23902705,
5.0577626,
10.14614296
],
[
9.15558399,
8.49475472,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1167"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4981328111731865450335099 | 4981328111731865450335099752992344109130998712754809458163659717705676143752433106294405039821351777191509701845269178977782520305347619485351605681234201 | 2025-04-16T16:29:32 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.201236 | [
[
-0.81410382,
-0.2866653,
0.93276823
],
[
-0.40467612,
-0.78860067,
0.21268213
],
[
0.3821897,
-1.02011064,
0.00131211
],
[
-0.78091667,
-0.85070736,
0.56548166
],
[
-0.46322454,
-1.17221082,
-0.04587145
],
[
0.65228163,
0.1213... | [
[
0.01620870817415438,
-0.0040452774031640645,
0.002122379016055107
],
[
-0.0040452774031640645,
0.016305588410693156,
0.007397308377950338
],
[
0.002122379016055107,
0.007397308377950338,
0.026931065114690757
]
] | true | null | null | null | null | null | 2.410441 | 0.911077 | null | CO_6284463883418211828089499 | 6284463883418211828089499709498117376828355990003928836607634451662363262993793005072745062791905289333045504279413664257974183883322503036698208997016896 | 7465337693919619180947915070993217941248617303296246543287505056750842518928559516772865913699396017328832623239218027829130050517731071371198029048915532 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.35179514,
1.59572299,
9.11062187
],
[
1.15064225,
10.43842828,
6.38870785
],
[
1.77165052,
5.73090822,
4.07166135
],
[
2.24556961,
7.06871137,
0.9766694
],
[
10.82086124,
5.38970213,
10.2713984
],
[
9.24208138,
8.57261548,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4722"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4984928098215647142471312 | 4984928098215647142471312666680273841779295407941632375035974926952301369277262912539662842901354418749554676853818250507745112880815899366684530723640121 | 2025-04-16T17:48:35 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.109412 | [
[
1.07431572,
-0.38801255,
0.11765239
],
[
-0.18501735,
0.04395523,
1.23685013
],
[
1.16932139,
0.03422103,
1.08947354
],
[
0.01202404,
0.51104974,
0.56368542
],
[
0.50844089,
0.78971248,
-1.27553614
],
[
-0.78433999,
-0.5630853... | [
[
0.037203998352089804,
-0.0012864198698461,
-0.0024318436802894584
],
[
-0.0012864198698461,
0.02452182179539141,
0.008000091147004708
],
[
-0.0024318436802894584,
0.008000091147004708,
0.027143573190005196
]
] | true | null | null | null | null | null | 3.050398 | 1.005193 | null | CO_5894396120929366784250677 | 5894396120929366784250677840244918169503405116307894927674740987996271726185481693831005718655431341417758852933615230213870131222737185611469593366260322 | 9662434279348975297620068846377435768214528790525361953565041487861986073510470811602375586185108517922083740993959239087058536348419448904058335742878602 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23451958,
1.52709083,
8.49525515
],
[
0.97818688,
10.32248788,
6.35219509
],
[
1.92188966,
5.58143575,
3.9400012
],
[
2.2492362,
7.04098263,
0.921798
],
[
10.97986991,
5.06280889,
10.19892485
],
[
9.23202141,
8.55556835,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1941"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4984573086935359657104950 | 4984573086935359657104950449055706013784957117765303722237767920234934356926340141110199074097973031332866329713020474706786659142344716413779553094788370 | 2025-04-16T19:49:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.81922 | [
[
0.4055723,
0.57061345,
0.42181093
],
[
-0.22447509,
-0.50757775,
0.10869113
],
[
-1.38400309,
-0.12921878,
-0.64031273
],
[
-0.57965522,
-1.04585915,
1.87340768
],
[
-0.6347038,
0.37149088,
-0.11847643
],
[
0.20985168,
-0.3407... | [
[
0.02819463531894773,
-0.006560693998113295,
0.006164349836205025
],
[
-0.006560693998113295,
0.02008635662398501,
0.0072708532809468394
],
[
0.006164349836205025,
0.0072708532809468394,
0.033072199295694535
]
] | true | null | null | null | null | null | 2.271769 | 0.923198 | null | CO_1113217210586488234154592 | 11132172105864882341545924265577131397238741528742415448266664400968559097201184104440777300166788936329309903969030033033707757639155519072192836223328134 | 6105721127173049095505728021436298123176076472158760598277925345499930870828437758063692067974643419300675839767719146159218091991193545876000594538766419 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.1343491,
1.58978211,
8.87552496
],
[
1.06198658,
10.48088362,
6.34213241
],
[
1.92783869,
5.66998118,
4.0803408
],
[
2.22179716,
7.0117201,
0.85879346
],
[
10.73985971,
5.33130396,
10.32562877
],
[
9.1399713,
8.62097034,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5572"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4986068988657620701661992 | 4986068988657620701661992518099979523119745270597023580653888920260027014375824412324497108779709375868424953871750785694653010942472760457276284076470895 | 2025-04-16T16:48:35 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.386261 | [
[
0.65085139,
1.19838931,
-0.12406568
],
[
0.10399078,
0.64469598,
-0.07553658
],
[
0.39983718,
-0.38754016,
0.44294376
],
[
-1.06551753,
-0.5339671,
0.51214166
],
[
-0.92937777,
-0.26863432,
-0.24387052
],
[
0.01498102,
-0.0221... | [
[
0.05011668078760671,
0.005204486447840196,
-0.003653150722594791
],
[
0.005204486447840196,
0.041418051785617464,
0.0014197014302107585
],
[
-0.003653150722594791,
0.0014197014302107585,
0.03961111450890546
]
] | true | null | null | null | null | null | 2.353365 | 0.913723 | null | CO_9750482044517592654547168 | 9750482044517592654547168478868600272051890692788507091014382563149929430290045454293790575780572895305079263691581434784774625303587420584608113443991018 | 8099122371114739623188731329854966145927668896762695600944925647558600623639764196525376686466461961766273558878241317239617933477640319294338542991341949 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00715087,
1.49757633,
8.3215473
],
[
1.04138006,
10.20844643,
6.30623303
],
[
1.96864638,
5.65707308,
3.9009965
],
[
2.2708114,
7.36450284,
0.68473564
],
[
11.28423332,
5.10713791,
10.20207118
],
[
9.09478225,
8.4765896,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_681"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4986639157711513299406068 | 4986639157711513299406068843019663706048614462199559227166405721438331760535530946711051757145694635959533374917853975634051804763057257356439985188724163 | 2025-04-16T18:08:07 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.577752 | [
[
0.75640831,
0.9450375,
0.05509703
],
[
-0.11300158,
-0.75025608,
0.36773727
],
[
-1.49261873,
-1.29128084,
-0.27825382
],
[
-0.20718572,
-1.73806471,
1.32696609
],
[
0.33445209,
-0.56224545,
-0.06171055
],
[
0.69915906,
-0.013... | [
[
0.025523350690001532,
-0.010433347218394264,
0.0057714874627135745
],
[
-0.010433347218394264,
0.017282888590755798,
0.009402649092756005
],
[
0.0057714874627135745,
0.009402649092756005,
0.027879466570730777
]
] | true | null | null | null | null | null | 2.844026 | 1.001128 | null | CO_6604054837066486288759926 | 6604054837066486288759926902194467586857894173697636101735916968194021478377080903590682670848694057987554122766217006713179933916940874774846413861398319 | 2917978445896999141365544529387812911617986281745895845463819652913515550542191349745158121189932606325351067882989060762360583488013722814348684855265094 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.12222003,
1.59163608,
8.86771233
],
[
1.07103244,
10.49069524,
6.37183407
],
[
1.92148214,
5.70380873,
4.08342176
],
[
2.20708619,
7.01747574,
0.86374017
],
[
10.71630818,
5.35095937,
10.33111477
],
[
9.12912269,
8.60963513,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5559"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4986313512110849506990088 | 4986313512110849506990088023195064135026834334134239988805871730232448862607749684606332996126199954252824294423805587034454917043443710545711926425156464 | 2025-04-16T21:51:00 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.090374 | [
[
-0.13710412,
1.45342352,
-0.19958857
],
[
-0.22204997,
0.50094114,
0.02463012
],
[
-0.50650322,
0.35516623,
1.4349135
],
[
-0.02553098,
1.31149296,
0.2869271
],
[
-0.58765117,
0.35824687,
0.27647927
],
[
-0.08260999,
0.8199828... | [
[
0.05094155133111777,
0.0005257354458083476,
-0.0000827629665035242
],
[
0.0005257354458083476,
0.03493449849620974,
0.005943522422169151
],
[
-0.0000827629665035242,
0.005943522422169151,
0.03572513622837655
]
] | true | null | null | null | null | null | 2.440661 | 0.985952 | null | CO_4704942916301597130224932 | 4704942916301597130224932527394248299884541723766869929197902555912897690218316573930009835595739281637631768104229043031446301533943944209670513466102433 | 10983963442652792176668328336966805172380376667425347723347017855324836056862912832819677455599022971797753566456206461542439656352258779020648157564173868 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.13995545,
1.34915717,
8.48204897
],
[
1.02368885,
10.35187221,
6.35738776
],
[
2.03808372,
5.58631267,
3.89145169
],
[
2.20646963,
7.1110184,
0.91025976
],
[
11.15536579,
5.01400538,
10.12955469
],
[
9.31750628,
8.50584873,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3066"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4993608246195931137270487 | 4993608246195931137270487434767993270621508339012564762455075464274547285264035364921223222815486783064028169713767037807547878651765608579727794721616926 | 2025-04-16T18:55:31 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.086613 | [
[
1.31277426,
-0.46464442,
-0.93075706
],
[
1.46569523,
-0.74009494,
0.3146944
],
[
0.48235607,
0.88051116,
0.73313635
],
[
-0.00326215,
0.05613901,
0.15086291
],
[
0.43438657,
-0.34394359,
0.41870838
],
[
-0.30886513,
0.3393756... | [
[
0.02475859703919105,
-0.004834960558925165,
0.0032983549325300452
],
[
-0.004834960558925165,
0.022436670435279894,
0.005328387431928255
],
[
0.0032983549325300452,
0.005328387431928255,
0.02404677424437924
]
] | true | null | null | null | null | null | 2.071882 | 0.936354 | null | CO_1044582782761323002251161 | 10445827827613230022511613427627294960533539080385881731259422167214137523617845273575616691396281713052550713997705786677012802429096322682553817481216019 | 13004452928115122043085909305257921986675086046576403546800181633156891922439402126733959896932464573474187500671728477592888259129595494678711233644206613 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.29593142,
1.569272,
8.73643354
],
[
1.05439782,
10.41300782,
6.36672705
],
[
1.96143591,
5.67161048,
3.99938164
],
[
2.34294008,
7.02417728,
0.94917167
],
[
10.87609179,
5.26880211,
10.24321173
],
[
9.19050144,
8.59383448,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5218"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4988683377535440825893509 | 4988683377535440825893509790672229269064942122418106198037171877901083128330356674493899933528591209065718819629462000532942604542512631600614469640278461 | 2025-04-16T21:27:46 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.272275 | [
[
-0.27796201,
-0.06183259,
-0.35523226
],
[
0.44644757,
-0.99583388,
-0.9025187
],
[
0.38557718,
0.92340005,
-0.12592383
],
[
0.32318254,
-0.51676513,
0.27700704
],
[
-0.18681273,
0.20543893,
-0.46410056
],
[
0.03183951,
-0.377... | [
[
0.044024779050127555,
-0.007058466578018862,
-0.0047825457321764965
],
[
-0.007058466578018862,
0.04396473961455524,
0.002655298164240945
],
[
-0.0047825457321764965,
0.002655298164240945,
0.036479557048346115
]
] | true | null | null | null | null | null | 3.129668 | 0.886835 | null | CO_2681718056369555095346327 | 2681718056369555095346327403103082178537919195329282450796179783155774106630393822322576808119485723137317789651843809493501514320299307571771232593568506 | 1825077627086364323086620517942443526441493646576995599218864826602817962445656875589771234441214624629303773509651715060433479187896843094038510425411623 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21652826,
1.47144449,
8.52669681
],
[
0.95256215,
10.33257469,
6.56428134
],
[
1.84061225,
5.57567003,
3.90132064
],
[
2.25303771,
7.11566624,
0.96911191
],
[
11.11658677,
5.15278196,
10.20527484
],
[
9.20460617,
8.59365139... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1840"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4988767351069213979389844 | 4988767351069213979389844289501004555187482850611152349800379676013591458456096132661523778133806237149408157056364179146612297809628743541536538942850032 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.989976 | [
[
0.8159075,
-0.29521182,
0.39603529
],
[
-0.34550965,
-0.17228359,
1.18665871
],
[
-0.07324194,
-1.02256151,
1.98905241
],
[
-1.34042062,
-0.45114289,
-0.70927054
],
[
1.94557139,
-1.30178613,
-0.78017056
],
[
-0.07767117,
-0.4... | [
[
0.025230569117788988,
-0.0009190792019326413,
0.0022499525602864175
],
[
-0.0009190792019326413,
0.01467487672380346,
0.007622866450205538
],
[
0.0022499525602864175,
0.007622866450205538,
0.020791525146189427
]
] | true | null | null | null | null | null | 2.5928 | 1.073161 | null | CO_4017949424969236603837295 | 401794942496923660383729533288428256673312126601629697910956858041835108378318657443358093342308490494191919774440813831629045670512706824893208858396242 | 4335107321230380596076044788615762946067741199855826962322328379563191579303715967705441801658439581513885931026381831731255876744595949192616626845221574 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.17874001,
1.53259348,
8.67774646
],
[
1.19875545,
10.30401392,
6.41443783
],
[
1.93713663,
5.66790164,
4.03566351
],
[
2.40252446,
7.07673552,
0.99488868
],
[
10.79094749,
5.42925779,
10.23019906
],
[
9.23831691,
8.56228972... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4150"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4998987341344683370312992 | 4998987341344683370312992516130904805791506378378939604141344619513822627274748230446466338680135653021009845508781317904782432931922979207774070083092447 | 2025-04-16T16:50:04 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -951.878386 | [
[
-0.00388222,
-0.05824621,
0.56491393
],
[
2.00239607,
0.07551478,
0.86653415
],
[
-0.20852193,
0.54667448,
1.04215828
],
[
-0.64443087,
-0.07656652,
0.18877296
],
[
-0.78066183,
-0.94441519,
0.03463699
],
[
-1.97898508,
0.5740... | [
[
0.0489942009020233,
0.002839204642574697,
-0.008577410244032942
],
[
0.002839204642574697,
0.037283570634162135,
0.004210477491945687
],
[
-0.008577410244032942,
0.004210477491945687,
0.0349066055539337
]
] | true | null | null | null | null | null | 2.353492 | 1.091249 | null | CO_1285826337294903708877429 | 12858263372949037088774298056996590582031001524725494389088880983544891305488489608260989953731242778093512317760343320213250702909357291024929066351584170 | 6567330782904886700035607046090486128879025128628367163468111334383711725587351879543003997487009487808297386900557409701848152130404687229267288477697702 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.26388227,
1.45408966,
8.38683452
],
[
0.97748784,
10.21810261,
6.41439206
],
[
1.9883027,
5.70949854,
3.89009475
],
[
2.31512785,
7.12209055,
0.89411719
],
[
11.28477849,
5.13785675,
10.20976746
],
[
9.24303521,
8.4539177,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_996"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4997163252155374001328200 | 4997163252155374001328200869224394198968556980418878786098269339512920073983447740854360142665339949966443369469509027916777035063183122274019808287153392 | 2025-04-16T21:09:01 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.427795 | [
[
0.43871056,
1.69399816,
1.18382765
],
[
0.55418191,
1.00705959,
-0.96721287
],
[
-0.07589532,
0.37477012,
0.43008423
],
[
0.92150644,
-0.26427359,
-0.99640114
],
[
-1.41179226,
0.95496419,
0.36082677
],
[
-0.78520778,
-1.00994... | [
[
0.0513158373381752,
-0.003778179041819657,
-0.0045084969198921415
],
[
-0.003778179041819657,
0.02978188350181673,
0.006603411073816114
],
[
-0.0045084969198921415,
0.006603411073816114,
0.030824843240653536
]
] | true | null | null | null | null | null | 2.528955 | 0.915256 | null | CO_6656307473035578311602738 | 6656307473035578311602738734644228264584189883103275664970995660526026146720903920456785926589572965381796724369897505003456985988231602292621106598801780 | 3204511277239810094833423392644898855169194096640742515861358573012299303405461289972507637945640150925020398790045469679819813063213316541522621830111370 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.06087846,
1.31274716,
8.30740938
],
[
1.06135349,
10.23757992,
6.42953899
],
[
1.9704028,
5.56837153,
3.94379195
],
[
2.19317769,
7.13468708,
0.9148258
],
[
11.31727697,
4.92389239,
10.22036093
],
[
9.34144324,
8.4829474,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2669"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4999701756091792294340396 | 4999701756091792294340396470960368201191066095103445605639798719134622832747302682687293946040356288496027618172195888105011979241321990324464679420448946 | 2025-04-16T18:58:19 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.621023 | [
[
0.08473898,
0.39791893,
-0.0657552
],
[
0.90173315,
0.17963676,
-1.19284522
],
[
-1.43971838,
-1.12833364,
0.57066278
],
[
-2.52432113,
-2.01017844,
-0.37763079
],
[
0.61707839,
-0.4286131,
1.96982556
],
[
0.31557467,
-0.12206... | [
[
0.01806351476752244,
-0.010407496373074027,
0.003890851925480799
],
[
-0.010407496373074027,
0.0145997212768716,
0.0041349736002838575
],
[
0.003890851925480799,
0.0041349736002838575,
0.023339511602240452
]
] | true | null | null | null | null | null | 3.398012 | 1.064224 | null | CO_1352697406289997304999539 | 1352697406289997304999539382609744961900383959116491572664169182905295748860460504972198243936186957673444642902071315595426388533810901592684279544441366 | 4297293720073715751796207713487468025772915550699592140282749726052667628998265791755229254656568505131117181513082220068791603110528563500952468111756140 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04982669,
1.56034329,
8.82853089
],
[
1.0601299,
10.39582849,
6.47305081
],
[
2.033966,
5.66623234,
4.09442332
],
[
2.3851362,
7.0966378,
1.0510564
],
[
10.91709218,
5.32459426,
10.22735953
],
[
9.2379743,
8.53981847,
4.... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_5863"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1009256533627449787456966 | 1009256533627449787456966346567457112949520197269084444065414200673627618985917125336692932799753740792380552480102531863377665575685923765442542960435204 | 2025-04-16T18:42:12 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.076361 | [
[
-0.20127122,
0.5956354,
0.09666555
],
[
0.9352803,
-0.16896215,
-0.31571821
],
[
-0.19619886,
-1.51034754,
0.47698555
],
[
1.42766359,
0.27900169,
-0.50612696
],
[
0.16720765,
0.52440835,
-0.39492005
],
[
-0.75780992,
-0.20059... | [
[
0.02869722862829082,
-0.0063620697042192165,
0.00010356124777126694
],
[
-0.0063620697042192165,
0.031199583585884767,
0.006841255906310127
],
[
0.00010356124777126694,
0.006841255906310127,
0.028946513048506973
]
] | true | null | null | null | null | null | 2.501484 | 0.907325 | null | CO_3812786973054777841326587 | 3812786973054777841326587002344914101967458890921082806397949853637480325134229719711257084616550128771812353211394028546967384832215972626649467440011575 | 3242010585974582529881643908485161764883000406964662027886376334805357577718942783836855194650540568376993372519770180181184943554540918144754834118776670 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00259299,
1.42396552,
8.61020681
],
[
1.03477821,
10.23724966,
6.47128702
],
[
1.88720016,
5.70401356,
4.08026229
],
[
2.09720925,
6.99343636,
0.86853891
],
[
10.71878425,
5.21711772,
10.21436306
],
[
9.25828411,
8.66498667,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3713"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1009563361881686878121894 | 10095633618816868781218942436744699160162343681846318045796025988136660909868848301220654920384018482715486410552932122763905728395167720974490505541699059 | 2025-04-16T20:11:54 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.341207 | [
[
-0.49552757,
0.03088162,
0.54451251
],
[
0.07757706,
-0.78540186,
0.57618443
],
[
-0.90076259,
-0.90313971,
0.22361258
],
[
-0.08809987,
0.70947211,
-0.65551443
],
[
0.18596647,
0.36306498,
-0.13371334
],
[
0.74827169,
-0.1877... | [
[
0.04132517719359796,
0.002669453201647917,
0.006817967986916215
],
[
0.002669453201647917,
0.03825759856575234,
0.005432454834882085
],
[
0.006817967986916215,
0.005432454834882085,
0.034885678554023254
]
] | true | null | null | null | null | null | 2.598348 | 0.954828 | null | CO_7716401476872751548830261 | 7716401476872751548830261872307005432523296599002829766725104925842273299080754792392669275697411414293461218058049167731608136531868197370732661309701066 | 371628844744492272685025197187382301956225911644982778731843768402859929673452125408378569471663372579882750971357705518703571543774779846951086037901000 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.05725117,
1.45008387,
8.29220263
],
[
1.09220091,
10.36962108,
6.19590348
],
[
2.0442027,
5.63456126,
3.97472831
],
[
2.06798434,
7.24817644,
0.82229055
],
[
11.13256257,
5.02372794,
10.13773383
],
[
9.19604374,
8.63111992,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_243"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1009816401143723111294912 | 10098164011437231112949124298365324502032486177575424742590124268833273894475355762657997720259193028223571465169300315165204701109251808219279493119142735 | 2025-04-16T17:21:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.477581 | [
[
-1.41501432,
1.04162803,
-0.85014486
],
[
0.04004757,
-0.03877374,
1.08052471
],
[
0.93959737,
-0.28223831,
0.11413743
],
[
-0.8971354,
-1.5824579,
-1.39269253
],
[
1.08151376,
0.4835506,
1.84536757
],
[
-0.91653664,
0.2132196... | [
[
0.01383070202892827,
-0.008181890604204729,
-0.001186139602418545
],
[
-0.008181890604204729,
0.01730510489296487,
0.009768167814223544
],
[
-0.001186139602418545,
0.009768167814223544,
0.019521364182921924
]
] | true | null | null | null | null | null | 2.290986 | 0.882688 | null | CO_1060250251057913906040562 | 1060250251057913906040562233278511956240102313015913319201910125641115068990031666854952084709609782075435723008767308293513905256261690233920636822607004 | 8358296634869798213325522730240953453045406723224177464410676131956732572333969460598598226697206758037256260878361120667354001175941455669611205884721196 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.3927253,
1.6186225,
9.15698953
],
[
1.18028647,
10.43457249,
6.35183266
],
[
1.76778952,
5.70444839,
4.06832072
],
[
2.20333463,
7.10864939,
1.05589185
],
[
10.78870934,
5.35671104,
10.27325509
],
[
9.24620307,
8.59353175,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_4696"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1009767828893138419313003 | 10097678288931384193130034310576971541324855888636231490840381634857350610845311670309493367163633049143836404424360650777324195913001542912778685355159662 | 2025-04-17T17:56:16 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.897327 | [
[
0.10960819,
-0.05215234,
-0.01846239
],
[
0.24089091,
-1.66341241,
-0.53258639
],
[
-0.16096959,
0.00205283,
-1.40744131
],
[
0.81256188,
-0.41259405,
-0.21807242
],
[
-0.18752996,
-0.41134236,
0.72646299
],
[
-0.49639956,
0.9... | [
[
0.062015139130159005,
-0.000043167675212652814,
-0.005502584768462002
],
[
-0.000043167675212652814,
0.04937361681167281,
0.0016603786533045885
],
[
-0.005502584768462002,
0.0016603786533045885,
0.042820305158206444
]
] | true | null | null | null | null | null | 2.441718 | 0.868537 | null | CO_7861046264937240184644519 | 7861046264937240184644519984690441474538243077832207620354177100866062895507501347198905177809632012200711986683186149779789595296316722203194745448370498 | 1319834349872460713784173416491336979314172957290939254816914657397532771668925593022170210251625891223932216290199098123285588621807472365151448292650227 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25774573,
1.48019136,
8.33241721
],
[
1.05652529,
10.35431622,
6.33980838
],
[
2.04477983,
5.62963857,
4.08281529
],
[
2.19992546,
7.10907595,
0.77817543
],
[
11.26176149,
5.0979927,
10.18872395
],
[
9.14481797,
8.4281134,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1129"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_4437003957978250209143861 | 4437003957978250209143861278865898175237312282392326270602545936768866740068745348753746829547384723320767453589256417207248606380869043297289055155546288 | 2025-04-16T21:13:40 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.441296 | [
[
0.35564659,
-0.34712373,
-1.38183138
],
[
0.0836711,
-0.25105003,
0.86277742
],
[
0.04682936,
0.71407836,
-0.50260599
],
[
-0.05730252,
0.21655342,
0.74153044
],
[
-0.38022501,
0.60616458,
0.42423461
],
[
-0.17263465,
-0.43779... | [
[
0.051608550291236406,
-0.0044485670103219625,
-0.004357723449062577
],
[
-0.0044485670103219625,
0.04237428102408621,
0.0037387963425711225
],
[
-0.004357723449062577,
0.0037387963425711225,
0.03767716456869672
]
] | true | null | null | null | null | null | 2.591008 | 0.957414 | null | CO_1018558617589015903730889 | 10185586175890159037308893734238540843322019334030090012550307170137127416916617227036821478133720197024982064993323917377306843573590039264743276566362904 | 10251753965469403987798614012927330272395202254487507867696677294018386513575737241065971274013164568479441242982195599127115449292544538726113169556932390 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25641802,
1.46348163,
8.39801565
],
[
1.04653047,
10.37404368,
6.30705079
],
[
1.99503222,
5.56053726,
4.00670473
],
[
2.19577827,
7.15673427,
0.83042891
],
[
11.22221909,
4.95472713,
10.12718523
],
[
9.13060301,
8.59770511... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1224"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1010040699281127602993710 | 10100406992811276029937103294144278169799872752460014003504508613577437805465066419766384310026839613016063035511538099487584029432929336047470208776109962 | 2025-04-16T21:12:08 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.032677 | [
[
0.51644056,
2.10702729,
1.64944773
],
[
0.66438731,
-0.22109236,
-1.33845413
],
[
-0.85893445,
-1.11578243,
0.42523624
],
[
0.35200424,
1.00349883,
-0.46912768
],
[
-1.38810958,
-0.59814537,
1.04103975
],
[
-0.81762464,
0.9713... | [
[
0.036201107628845014,
-0.0012581003329043211,
0.0022071098430048943
],
[
-0.0012581003329043211,
0.024522761573178987,
0.005919853932997798
],
[
0.0022071098430048943,
0.005919853932997798,
0.028667762806990526
]
] | true | null | null | null | null | null | 2.850699 | 1.007149 | null | CO_1419650824610562350795460 | 1419650824610562350795460626415776893114957762637043499864836286816778164034513256706294145671333252422020582496121772088885096548043214572474240068621810 | 12956788526882484648165112979613209467924923490954695433572439285463284343253223210767154224157276938301434193476671599091570632413093250100426151663359079 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.17780045,
1.39551554,
8.34771845
],
[
0.95533597,
10.35435938,
6.42498213
],
[
2.13560238,
5.66025125,
4.06520418
],
[
2.23017128,
7.1023454,
1.02269037
],
[
11.18582404,
5.06844954,
10.14463919
],
[
9.23491351,
8.50699109,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_2043"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1010298581403197201473939 | 10102985814031972014739398504674599523090310138647244213031059345651074730948425845944092864936113857338117466681877793795354900099745122114810513134874593 | 2025-04-16T20:18:09 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.882064 | [
[
0.52753945,
-0.2833299,
-0.92445582
],
[
-0.13746799,
-0.68012363,
-0.99887858
],
[
0.26377435,
-0.51812779,
-0.38069326
],
[
-0.0375612,
-0.35954102,
0.0813635
],
[
-0.67395144,
-0.60207478,
0.34317967
],
[
0.56291443,
-0.048... | [
[
0.04835119867828245,
0.0024719296166127156,
-0.002133332415182375
],
[
0.0024719296166127156,
0.04199142817126295,
0.005937745512258071
],
[
-0.002133332415182375,
0.005937745512258071,
0.033398937929378134
]
] | true | null | null | null | null | null | 2.392245 | 0.849439 | null | CO_9908532010301029395104009 | 9908532010301029395104009018299454071283540168357905109406325210234770442062586126643204923908703513673875974642476079350592281305150213943021413334232299 | 12308135571725032773281390028880322321501362572925677156855219562804545756347860317991398663456703939671275194210509210144473906349659213505395935371063446 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.31546413,
1.59524182,
8.3309753
],
[
1.10495323,
10.36773834,
6.37258828
],
[
1.91255683,
5.6441958,
3.97348342
],
[
2.19007656,
7.33230516,
0.8216544
],
[
11.30855095,
5.12023057,
10.1909817
],
[
9.23145675,
8.40734372,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_26"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1010458904665744561407509 | 10104589046657445614075095798688785342974513171788210497110309463946717028759425711809752287775965524943544760425537487874349781892717902111105429445130852 | 2025-04-16T17:11:24 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.399679 | [
[
0.42574878,
-0.32911788,
-1.3599453
],
[
0.20337401,
-0.13671526,
0.87806805
],
[
0.0034977,
0.64519015,
-0.55288813
],
[
-0.10121175,
0.10162272,
0.84711578
],
[
-0.40143673,
0.55805912,
0.46349056
],
[
-0.21390045,
-0.413808... | [
[
0.051618548833090055,
-0.004372531217252425,
-0.004322016206017528
],
[
-0.004372531217252425,
0.042141372295325906,
0.003640336829461243
],
[
-0.004322016206017528,
0.003640336829461243,
0.03763417355939988
]
] | true | null | null | null | null | null | 2.620013 | 0.969934 | null | CO_1078977933836274565512236 | 10789779338362745655122365219129462634305089651222175169101287483809666511108883618751308467443435940365189307572880016366853891483981338382368150077554301 | 10458614315800248979553396846233668600001458376727793202365967590337912551879772888231254976521157862494044521143691527886218679316531013783484023110898840 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25638369,
1.46406023,
8.39760257
],
[
1.0458584,
10.37366482,
6.30603736
],
[
1.99541607,
5.56087635,
4.00806404
],
[
2.19687905,
7.15704958,
0.82961896
],
[
11.22320884,
4.95663525,
10.12654658
],
[
9.13178717,
8.59677563,... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_1223"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
PO_1011669212677627824208322 | 1011669212677627824208322249231589129896762514730412777555536032038693153568796695853686395713849416745411153310379961765553685340322656512929402801515411 | 2025-04-16T20:36:03 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.422528 | [
[
0.9677088,
0.0091061,
0.46172736
],
[
-0.04358812,
-0.70347043,
0.67162725
],
[
-0.17807068,
-1.51636234,
-0.25468623
],
[
-0.54002232,
-0.8621716,
-1.50737902
],
[
0.29290897,
-1.02520565,
1.76034236
],
[
1.92292149,
-2.20202... | [
[
0.022199013640731315,
-0.004925692347239124,
-0.0009537300570751158
],
[
-0.004925692347239124,
0.022710435290106565,
0.007856692662082816
],
[
-0.0009537300570751158,
0.007856692662082816,
0.02057876208650267
]
] | true | null | null | null | null | null | 3.003392 | 1.081619 | null | CO_9921587657187671132465102 | 992158765718767113246510226382159224049479390995131233124749587088076298865548067897367684138089849941855820365050413934580084722558886989404869950870808 | 2777457313942943280688812981250168811579159092956655049634086451940342465275907502072922496102595211475921411545084154094809086298930757324559426613525298 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2470333,
1.50442459,
8.59235518
],
[
0.90332041,
10.39528535,
6.45704045
],
[
1.86767085,
5.7706797,
4.12546448
],
[
2.36238997,
6.97818338,
1.09493734
],
[
10.95947377,
5.23635122,
10.26802832
],
[
8.97268232,
8.70846846,
... | [
true,
true,
true
] | Hf32O64 | HfO2 | A2B | [
"Hf",
"O"
] | [
0.3333333333333333,
0.6666666666666666
] | [
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
72,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
... | 96 | 2 | 3 | [
1,
1,
1
] | [
"a-Hfo2-300K-NVT_3872"
] | null | data/MD/4383/MD_6529784043051835752574383.json | null | null | null | {"input": {"encut": {"value": 520, "units": "eV"}, "kpoints": "2 x 2 x 2"}, "hash": "652978404305183575257438326427795812290509392198228911740099732456522957982746763543182641302863780359810016040304409903598757809922764448396555973950710", "id": "MD_6529784043051835752574383"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.