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_3349177527723290039385196 | 3349177527723290039385196899117732626227740931211513825746583487011789549450840638264534603493429140186020255727318267889218413504013596031277665139696057 | 2025-04-16T21:22:14 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.462301 | [
[
-0.18599496,
-0.06471269,
0.16844966
],
[
0.63752306,
0.12872828,
-0.14909666
],
[
-0.29394101,
-0.59943751,
0.2978425
],
[
0.65553226,
0.18833004,
-0.40569199
],
[
0.03840138,
-0.10781375,
-0.53337601
],
[
0.13258449,
-0.4595... | [
[
0.022372270881160523,
-0.00550101982239585,
0.003812311402316026
],
[
-0.00550101982239585,
0.021573651494640512,
0.006992138478719212
],
[
0.003812311402316026,
0.006992138478719212,
0.019124732118922204
]
] | true | null | null | null | null | null | 2.761528 | 0.862413 | null | CO_1872306136745037351712542 | 1872306136745037351712542187034208334355167016679592393551403623211643279139959589483966409385610876381706804991089021447728984082747163501864105871356889 | 10581756035298187358881056467848562455373205640722871800373580678082532997602905237144844094892761237215703495809913088694112268651738019732333910006886014 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01823684,
1.54787829,
8.83110802
],
[
1.07006818,
10.36832192,
6.33605184
],
[
1.9742272,
5.7047757,
4.12160541
],
[
2.18872212,
7.05884741,
1.04709185
],
[
10.91968144,
5.2861813,
10.28013745
],
[
9.13995487,
8.64849866,
... | [
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_5293"
] | 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_3321772532874154394509183 | 3321772532874154394509183057036617285999607754882732889042190036668513135736203293096849989199497119706133671982791616149930909206705817128047027836764772 | 2025-04-16T18:13:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.405202 | [
[
0.84710056,
0.65573492,
-0.18237353
],
[
0.56274562,
0.36522594,
-0.93026158
],
[
0.80861807,
0.4790876,
0.18394633
],
[
0.54915107,
-1.31192946,
0.10942629
],
[
0.7558979,
1.03719935,
0.02335247
],
[
0.79931039,
-0.16886525,
... | [
[
0.05309039279797236,
-0.0033391439498902968,
0.0038569782817792077
],
[
-0.0033391439498902968,
0.034391470269043635,
0.010933383475071116
],
[
0.0038569782817792077,
0.010933383475071116,
0.03314927303924869
]
] | true | null | null | null | null | null | 2.22137 | 0.977196 | null | CO_4877529054069735104988355 | 4877529054069735104988355398002246145962740236356666760413719258779656690895757237708207732613169659336312873920955598960796572517972478240041517827722964 | 3001375562840910074827479585990923234127101916092561468895502643586949631110013527784393067731412393538885123605448107528037997797808647720706441273252851 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.26619418,
1.4116665,
8.38031096
],
[
1.05013055,
10.33674703,
6.37878169
],
[
2.00567169,
5.58745877,
3.95604271
],
[
2.19254754,
7.14308443,
0.83660963
],
[
11.18121473,
4.93016726,
10.15554207
],
[
9.10465063,
8.59451482,... | [
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_1265"
] | 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_3325354590911395614770341 | 33253545909113956147703410623149602385027554732757401661333234304802142096891387807331160334276785148106104558335776317422374842424883199968906263133383 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.260622 | [
[
0.06315516,
0.23230277,
-0.02282976
],
[
-0.28125161,
-0.01279862,
0.04340847
],
[
-0.26784421,
0.19055375,
0.84721141
],
[
-0.88150253,
-1.264752,
-0.40047037
],
[
0.39865953,
0.77275672,
-0.68414799
],
[
-0.5621784,
0.438289... | [
[
0.025325945606258594,
-0.0044174501912692,
0.004283378174981294
],
[
-0.0044174501912692,
0.012374620165222673,
0.006606030154600044
],
[
0.004283378174981294,
0.006606030154600044,
0.023006837549280013
]
] | true | null | null | null | null | null | 2.930432 | 1.021531 | null | CO_7208752738963460278156319 | 7208752738963460278156319426931484409045402291922368009755073369317485923752626540713784301379885867413104999719186489550406563913544904702521614196190488 | 6376140924191680851502842486938429637806523029882689707161598426246095490980015095336119031933500467194261017179283897852013131434654099755938004638866275 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2286894,
1.50174776,
8.68150221
],
[
1.1562642,
10.30077038,
6.43312921
],
[
1.94408459,
5.62475633,
4.02629205
],
[
2.3754048,
7.11910498,
0.95781736
],
[
10.77274147,
5.35105114,
10.19661566
],
[
9.28072251,
8.52595891,
... | [
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_4122"
] | 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_3326236248887306699453967 | 3326236248887306699453967508403429595723682758599936673153348526111548383798729936766928370653465579063057157337378235880039168362077197739153844863434976 | 2025-04-16T17:56:02 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.604061 | [
[
0.82304391,
-0.86937697,
0.20376114
],
[
-1.14444106,
-0.73168688,
-0.0544813
],
[
0.62692499,
0.11155192,
1.10319241
],
[
-1.07859064,
0.81588427,
0.48229384
],
[
-0.28979788,
0.32086528,
-1.43882709
],
[
0.37778276,
0.080941... | [
[
0.0464375343729894,
-0.004038481704201385,
-0.0030252624879645233
],
[
-0.004038481704201385,
0.034149892140281066,
0.00634755697216575
],
[
-0.0030252624879645233,
0.00634755697216575,
0.029813873701482987
]
] | true | null | null | null | null | null | 2.323457 | 0.980285 | null | CO_6856232585955773955953729 | 6856232585955773955953729046367392307807886245534397195112869048529240637162361007488090678941898162727341910087379534719796122754978043702719913576083009 | 5621870387284689545795113588174651390861445964109503994776041816630252018330776931660089534278572836510608770562719959001939021062964961813604463918887831 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.05216162,
1.37234412,
8.35347205
],
[
1.1425909,
10.35292959,
6.3802483
],
[
1.87807647,
5.60157222,
4.01517866
],
[
2.26382866,
7.05721618,
0.9582744
],
[
0.00154365,
4.92491126,
10.24938327
],
[
9.33567548,
8.48899365,
... | [
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_2706"
] | 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_3328448702273238190940778 | 332844870227323819094077882382231998208699620703090326531875664900057355666984435988306012841712649925364505790106277211455677174180871657277845995327045 | 2025-04-16T18:09:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -951.96917 | [
[
-0.02711064,
-0.37464335,
0.69254728
],
[
1.89810329,
-0.38834495,
0.83349577
],
[
-0.08586679,
0.68773344,
0.9923875
],
[
-0.41981748,
-0.11496854,
-0.13380075
],
[
-0.56614763,
-0.73177124,
-0.04798001
],
[
-1.92120189,
0.42... | [
[
0.05086975027091845,
0.0017777307901158958,
-0.008338288717088738
],
[
0.0017777307901158958,
0.0387103845823388,
0.002994365682108448
],
[
-0.008338288717088738,
0.002994365682108448,
0.03524313762723956
]
] | true | null | null | null | null | null | 2.293692 | 1.083212 | null | CO_1326832841319500913556156 | 13268328413195009135561566547038886416540892510688639659713963757591254796776588422157561405872717169131687133432619722443827803455006733315086804160832097 | 10137427288177881584869688331513175472390465047565834799374680352365334230597114554640823648865236877174073318974977358415178406929549740235363157790271449 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.26206229,
1.46483529,
8.38944892
],
[
0.98145908,
10.22897581,
6.41835672
],
[
1.98328767,
5.70749457,
3.89652212
],
[
2.3157734,
7.1234331,
0.90793562
],
[
11.2720494,
5.13220658,
10.20656482
],
[
9.24308495,
8.45749681,
... | [
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_991"
] | 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_3336856327569007518047147 | 3336856327569007518047147355761244511362201886702247300973522740415500105386784251110834272900888617284249157606856954600950627479146680874078776111427022 | 2025-04-16T20:18:47 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.520219 | [
[
-0.55710653,
-0.32233193,
0.91218854
],
[
0.48199197,
0.53638873,
0.32739619
],
[
-0.49220922,
0.05648315,
-0.19717465
],
[
0.87876527,
0.60329167,
-0.27174891
],
[
-0.64032424,
-0.39995135,
-1.34058373
],
[
-0.30648267,
0.628... | [
[
0.018858253433328344,
-0.005429198664537148,
0.0012868774099140817
],
[
-0.005429198664537148,
0.023184272706121868,
0.0061388579962482
],
[
0.0012868774099140817,
0.0061388579962482,
0.022573840187445085
]
] | true | null | null | null | null | null | 2.076081 | 0.93517 | null | CO_1056488760148050600047811 | 1056488760148050600047811223714295715784306568387737308393938356657773558552399816646643066809051760831948140767951226735865790908989834576783766234060672 | 4194220190692054631531659007663114892987578944782380936856598413659740161111669800858073004081817577472606786503420434224229630831655417632891126461028572 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.31796139,
1.54819257,
8.55649115
],
[
0.92072997,
10.32550653,
6.39556121
],
[
2.0106917,
5.67507472,
4.11951454
],
[
2.17554959,
6.95501796,
1.09106886
],
[
10.96243463,
5.23073867,
10.28120832
],
[
9.16023556,
8.56735823,... | [
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_3951"
] | 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_3336260024600510348433437 | 3336260024600510348433437815439422692308956061623543596979032431110841879358608964565042410966924326136824536965082488211074054465364863673445869208907254 | 2025-04-16T17:27:48 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.63919 | [
[
-0.15612092,
-0.24043054,
-0.25843482
],
[
0.02024157,
0.15496422,
1.12176753
],
[
-0.03171505,
0.83389003,
-0.50434224
],
[
0.42274162,
0.86400688,
-1.25830965
],
[
-0.31531856,
-0.83746525,
-1.18979122
],
[
-0.1628432,
-0.06... | [
[
0.02802011175121499,
-0.005076366041303803,
0.0003747148361834341
],
[
-0.005076366041303803,
0.030906952253038397,
0.006963459380919711
],
[
0.0003747148361834341,
0.006963459380919711,
0.030707290376908742
]
] | true | null | null | null | null | null | 2.474767 | 0.907445 | null | CO_7429194156208327072868920 | 7429194156208327072868920256677071051474059768046738921381944575046789498629755984030250656605791449697975745937101493662971683493887541614611395300229369 | 8504993002441996125669283763553419905032853895022004596457463728207014632438822704834013999635906401664684274732994299489774318433575637841512121052676327 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25749127,
1.57492182,
8.52988143
],
[
0.94548719,
10.36256968,
6.39922643
],
[
2.05727734,
5.51244592,
4.01800675
],
[
2.31619282,
6.98055941,
1.13483786
],
[
11.0207518,
5.29583476,
10.24952739
],
[
9.28020509,
8.53287504,... | [
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_3509"
] | 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_3330567850458848023478244 | 3330567850458848023478244107995623624860229277932298708704931644077357964762794693613403890784976731488838073755750652874454414160677655824367637217927190 | 2025-04-16T22:04:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.399806 | [
[
-0.61441572,
0.11216424,
0.14454234
],
[
-0.7580744,
0.23971642,
0.53597198
],
[
1.44565524,
1.13326672,
0.17169946
],
[
-0.58268408,
-0.82443118,
0.27035059
],
[
-0.95644187,
-0.8578711,
0.6999142
],
[
1.01872013,
-0.17531617... | [
[
0.028876996174677927,
-0.006170873967105637,
-0.0044187703078983785
],
[
-0.006170873967105637,
0.023786552228536924,
0.00695641820340311
],
[
-0.0044187703078983785,
0.00695641820340311,
0.02942523845870364
]
] | true | null | null | null | null | null | 2.532532 | 0.938941 | null | CO_1247032685212168353520883 | 12470326852121683535208831627344996952995964418562013447155505516011681148265582849294597576773201764905251614321455033560849383014914357471271263325343612 | 5953790015933350878632703036365840276142816457768500838148531102202162110553447126796982410497680236345064772576450198528077829360842182445641179411856477 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.03446166,
1.52333486,
8.59330856
],
[
1.05225506,
10.30036591,
6.43830432
],
[
1.74364874,
5.64805465,
4.11423757
],
[
2.21417225,
7.03651833,
0.90603271
],
[
10.87999482,
5.26213082,
10.2910153
],
[
9.11708006,
8.65609784,
... | [
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_3771"
] | 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_3332064903278524227070410 | 3332064903278524227070410308891877305669980267434136662340407819237937520690935319652848670534272280537408850899173808753670109261091419425719802279322032 | 2025-04-16T19:00:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.551048 | [
[
-0.63333933,
-0.44088715,
1.04910718
],
[
0.82097749,
-0.16145088,
-0.06954196
],
[
0.43358623,
1.53337216,
-2.13925047
],
[
-1.20594792,
-0.77690347,
0.59609348
],
[
-1.16522045,
0.33892809,
1.78114862
],
[
-1.23122479,
-1.57... | [
[
0.025079302979678086,
-0.0069862462631685406,
0.006313778648791528
],
[
-0.0069862462631685406,
0.019757422526983363,
0.004276661687010931
],
[
0.006313778648791528,
0.004276661687010931,
0.021999201206918523
]
] | true | null | null | null | null | null | 2.708772 | 1.053444 | null | CO_3184923757096210816284444 | 3184923757096210816284444777724868126469749130088855937115505900098926441779096412808471533486569859199954210189092933727854181019405436417800608813925597 | 9831708986202436058673093374881030060008853753774178115429877699835084650471464094177566240763839754419446339258951037745017635753085340228954981474701903 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30563892,
1.62653189,
8.66858221
],
[
1.09037697,
10.37904511,
6.47032424
],
[
1.84446453,
5.60841209,
4.23553696
],
[
2.30630564,
7.05729684,
0.98462546
],
[
10.954789,
5.33874827,
10.21530999
],
[
9.20646999,
8.71751862,
... | [
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_4240"
] | 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_3342265530925456596316742 | 3342265530925456596316742576904651834700401884599896120618721766390809449758683846407214324852162791092212335700339972701782700265732692451838792152806483 | 2025-04-16T21:21:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.204002 | [
[
-0.59175254,
0.64836737,
0.80605462
],
[
0.57249089,
-0.40504972,
-0.16300463
],
[
-0.68938153,
-0.3104497,
0.52338929
],
[
-0.3324071,
-0.60861209,
-0.73309761
],
[
0.19158272,
-0.66669823,
0.4125809
],
[
-0.58764257,
0.29191... | [
[
0.023784064025957855,
-0.005629787005315414,
0.002278927143610958
],
[
-0.005629787005315414,
0.022468296923484857,
0.003315050332807852
],
[
0.002278927143610958,
0.003315050332807852,
0.02785874378051591
]
] | true | null | null | null | null | null | 2.255465 | 0.929442 | null | CO_7177194018629656459665608 | 7177194018629656459665608009545195751794153728636822796956388664050815015035476430488134904505801944495064283620981945111469853356695139535216736821654716 | 11757636213084971864555811656158421419248636817863197538282553563304540672710018518749652813758133602542889152740575836115499656859986764700651735335090637 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01765484,
1.56786883,
8.77775762
],
[
1.06775162,
10.36596198,
6.4664944
],
[
1.99555667,
5.66059442,
4.10704829
],
[
2.34299299,
7.09138338,
1.05168723
],
[
10.8710422,
5.34067407,
10.24171215
],
[
9.2546753,
8.53235003,
... | [
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_5885"
] | 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_3341340819817231632650280 | 3341340819817231632650280915882932451327814551913711201335397034680762921314944853479556730843531412012689401367553601562965472468213204722376981263547163 | 2025-04-16T18:16:02 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.28111 | [
[
0.99672022,
-0.37474239,
-0.89169173
],
[
1.16677862,
-0.63447843,
0.0402365
],
[
0.30725206,
0.58508094,
1.34652336
],
[
-0.16724424,
0.12608735,
0.46675932
],
[
0.51649693,
-0.65255261,
0.56548099
],
[
-0.23272482,
-0.115858... | [
[
0.027150263432429687,
-0.006208254758475627,
0.00247537159668433
],
[
-0.006208254758475627,
0.023024379672685835,
0.0057353622070778374
],
[
0.00247537159668433,
0.0057353622070778374,
0.024525673068665467
]
] | true | null | null | null | null | null | 2.060416 | 0.913739 | null | CO_9193570618914736355116682 | 9193570618914736355116682816469572083023021063510549545883690815090471219416023340133971728413056549620929333508712387528963247950847115901034678746106650 | 12905090343039246750674883675409815123578646625322492767891009271209408138095282135363487764384735090531837694318242856819832976431544153043872855085180471 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.29531928,
1.57023433,
8.75070311
],
[
1.05374433,
10.41389821,
6.36037321
],
[
1.96402585,
5.67775744,
3.99581725
],
[
2.33182726,
7.03310089,
0.95470922
],
[
10.88287116,
5.27056963,
10.24518964
],
[
9.18475011,
8.601192,
... | [
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_5225"
] | 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_3341959184643528610874581 | 3341959184643528610874581560637820650584723183261379296172343677477793029482732733061646370579214431098561122659872908889089877178419398242728578627897347 | 2025-04-16T20:20:36 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.695213 | [
[
-0.99299347,
-0.35849021,
0.24559614
],
[
-0.80433554,
-1.83081834,
-0.81929781
],
[
-0.26620887,
1.11875458,
-1.14222428
],
[
-0.04768375,
-0.57447892,
-0.51146763
],
[
-0.15805103,
-0.41566308,
0.74781669
],
[
-0.07669491,
0... | [
[
0.06437766876069997,
-0.0029639490854815004,
-0.002934357841055323
],
[
-0.0029639490854815004,
0.046526256295500674,
-0.0003021150687858046
],
[
-0.002934357841055323,
-0.0003021150687858046,
0.044347815476499554
]
] | true | null | null | null | null | null | 2.161041 | 0.898231 | null | CO_7538913834581991375191693 | 7538913834581991375191693802020351604392524784951976087491559188026389365737628946333431828419792276328064165727776259424664701626004743562021495037468840 | 9098481937181853263096626796976468723856147919657002899040181197073498333871993953336125799896744779960233438089533837720019373622647307891336914384021759 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.27130392,
1.48773752,
8.33054897
],
[
1.05995463,
10.37815767,
6.34282192
],
[
2.03779992,
5.6112975,
4.08200104
],
[
2.2150989,
7.11145402,
0.7917479
],
[
11.25305382,
5.08752963,
10.16667823
],
[
9.14978802,
8.44530576,
... | [
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_1143"
] | 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_3340750996324010738353192 | 334075099632401073835319289058156047611026286733479354240946168653561299215079226530110275832305548228175503684708238402147868702539382114408320275789975 | 2025-04-16T17:14:02 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.984988 | [
[
-0.78042741,
-0.84849659,
0.69086925
],
[
-0.55904233,
-0.29919209,
-0.45194515
],
[
0.71217391,
1.39741923,
-0.16066717
],
[
1.17164473,
0.37857092,
1.48173026
],
[
-0.45928177,
-1.40817829,
1.65215246
],
[
-0.8632511,
0.5647... | [
[
0.03084774006708562,
-0.0028811079752837196,
0.0014445122216578034
],
[
-0.0028811079752837196,
0.022884413449805845,
0.010175814781181458
],
[
0.0014445122216578034,
0.010175814781181458,
0.02484741458786365
]
] | true | null | null | null | null | null | 2.366466 | 1.004033 | null | CO_4040565198463804676716861 | 404056519846380467671686106925807687377913353718226877474373130478457936822000407824297894255470811145542652209265179654059224634824518898479318123422886 | 5415808622496729679649645800870080587583374648260086820142882747844806953092429821366550966288640746550957929591999252249727124527895435916025120554721560 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.03468553,
1.49390941,
8.58911584
],
[
1.05009565,
10.27664093,
6.45358132
],
[
1.78166777,
5.65289372,
4.1028141
],
[
2.14933323,
7.01842844,
0.87244421
],
[
10.83146298,
5.26613865,
10.23968201
],
[
9.18103096,
8.65823901,
... | [
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_3749"
] | 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_3344861940361406986967876 | 3344861940361406986967876969942209258702947385655345344503398950763702939582775329146003622208049356158384994749203299677124367871521521226388552859717480 | 2025-04-16T16:01:29 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.917768 | [
[
0.38414287,
0.60248248,
-0.84506925
],
[
1.21819893,
0.91437863,
-0.04518411
],
[
-0.4106893,
0.74191763,
-0.87658268
],
[
0.26937921,
0.45089653,
-0.21108285
],
[
0.67569463,
0.77873512,
-0.40622733
],
[
0.17798455,
-1.012070... | [
[
0.01568115930156007,
-0.008439982480363505,
0.0012994701663792995
],
[
-0.008439982480363505,
0.017988836415306655,
0.005119137499275636
],
[
0.0012994701663792995,
0.005119137499275636,
0.02095933209488011
]
] | true | null | null | null | null | null | 1.914902 | 0.923083 | null | CO_2284317516825824187340090 | 2284317516825824187340090259292927138092610607086013499914515220906717544705006995014511066168114425455583518302926247313258589872345433159503546388176066 | 4318973148148255142045083814096852064396044561183950150287762681857820435163520554799238042321111712580632205896707532340624296233954482500803345108204746 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.33717265,
1.70111885,
9.17216343
],
[
1.11190255,
10.42522516,
6.38382674
],
[
1.9243586,
5.62429408,
4.22608098
],
[
2.14269729,
7.04470767,
1.11327988
],
[
10.81990877,
5.35591163,
10.39470935
],
[
9.15274141,
8.68334043,
... | [
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_4605"
] | 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_3359911496597061118628740 | 3359911496597061118628740843294257644445561058962647094886694096424615420796608111439830721170589751465315083900838429562943860860416916594696404426223060 | 2025-04-16T17:45:49 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.980138 | [
[
0.25785822,
-0.81442625,
-0.2452513
],
[
0.72539042,
0.22884652,
-0.42471023
],
[
1.33335035,
-0.49569759,
0.68826528
],
[
-0.68343108,
-1.24436365,
-1.74491069
],
[
0.41971274,
-0.14597531,
0.43136357
],
[
0.75717735,
0.80118... | [
[
0.060430017523071825,
-0.003089172932462753,
-0.003037663848552396
],
[
-0.003089172932462753,
0.04699814541820083,
0.0027066317993297735
],
[
-0.003037663848552396,
0.0027066317993297735,
0.037904344353543576
]
] | true | null | null | null | null | null | 2.249496 | 0.856516 | null | CO_5138927376335670838854515 | 5138927376335670838854515070006106127040824084826853005977263367111952847810133557416428059096066942349004546357419013329673144608589391528940109407610982 | 10839696508587881396374031570725430498132681369328524699287825222827480196171635429821018886355651726966070306191233690489970166914842431095939470187226091 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24889021,
1.50806126,
8.41267088
],
[
1.05574581,
10.29636681,
6.4621366
],
[
1.95148721,
5.70240432,
3.97529717
],
[
2.29380756,
7.12963546,
0.96990622
],
[
11.16514954,
5.0806671,
10.1913072
],
[
9.20749022,
8.48964713,
... | [
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_955"
] | 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_3355946202472798778572740 | 3355946202472798778572740670217624126441418201808970269909279267338750762655907879442486931917375663402480532071817326452076435311279073471446702001588269 | 2025-04-16T21:57:13 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.30506 | [
[
-0.13756382,
1.01891952,
-0.43796341
],
[
0.29035185,
-0.0853546,
-0.30884226
],
[
0.86344306,
0.62814125,
0.37379146
],
[
-0.02037944,
0.31140355,
1.0507858
],
[
0.07624581,
0.37199744,
1.06051402
],
[
0.25630428,
-0.09826946... | [
[
0.026065181989204073,
-0.0017139143864356658,
0.0016501521465716298
],
[
-0.0017139143864356658,
0.023110577322936806,
0.007540807644520087
],
[
0.0016501521465716298,
0.007540807644520087,
0.026614406068856802
]
] | true | null | null | null | null | null | 2.809098 | 0.927282 | null | CO_9315782133487883503029842 | 9315782133487883503029842934663829242346318999902969666551820830185684850337833600429181583529962949038957136373774525335388768865040068035992485226968956 | 6024861214941177115515300232796364142473194422840037783301569605554965594038386180545362210380493414919569606483024812103943763842532475907478475274952478 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32439521,
1.47350466,
8.6806756
],
[
1.06089158,
10.3061646,
6.49380723
],
[
1.95535523,
5.60718068,
4.08233073
],
[
2.24960384,
7.08002891,
0.93886642
],
[
10.82501828,
5.28590214,
10.1159973
],
[
9.2763203,
8.53266635,
... | [
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_4067"
] | 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_3355759851254706132916073 | 3355759851254706132916073373851125039792195759152574372228055285228408243763444101299254720531241215399123230748234772253836355423653864177903367191215955 | 2025-04-16T21:21:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.928515 | [
[
0.6122276,
0.03145225,
-0.40422946
],
[
0.28342483,
-0.91982066,
-0.65342916
],
[
-0.13083945,
-1.84381446,
1.05082257
],
[
0.40880636,
0.47396654,
1.11239566
],
[
0.29828251,
0.08412185,
-0.37433044
],
[
0.06864475,
-0.573837... | [
[
0.017866555570949946,
-0.006888607202674767,
0.004711741372327982
],
[
-0.006888607202674767,
0.012242480613782776,
0.008129289718069017
],
[
0.004711741372327982,
0.008129289718069017,
0.01886812301312043
]
] | true | null | null | null | null | null | 2.48907 | 0.944138 | null | CO_7713908498266847426527022 | 7713908498266847426527022984309191899412155870209143859967502162491973490066972054442618360530563689541254565495750823750959751577749109352239108306358751 | 792843939190914388869031436633391532365050335907968407907870513891071980538820470239866211401570511852996193316721785645504150725240632361894790464227669 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.11947805,
1.6144939,
8.84870112
],
[
1.09337148,
10.48541725,
6.43678798
],
[
1.87354273,
5.7316128,
4.09650263
],
[
2.17985425,
6.99260556,
0.90992984
],
[
10.68139843,
5.37267891,
10.34237226
],
[
9.11660694,
8.58658402,
... | [
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_5531"
] | 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_3355315473277509683309925 | 335531547327750968330992593665561993459399289891457929334110320491024524282692285711225068640219604507291839826463300845117998712827374817562648064487984 | 2025-04-16T15:43:48 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.579984 | [
[
0.27675272,
0.45737347,
-0.73810282
],
[
1.11771953,
-0.15006427,
-0.77468187
],
[
0.42607964,
-1.15111591,
-0.04947787
],
[
-0.47958411,
0.41376286,
0.05180825
],
[
-1.34781749,
0.38697464,
-1.35377101
],
[
0.64226479,
-0.005... | [
[
0.02914575367894421,
-0.0028256536334548914,
-0.0004087955045012226
],
[
-0.0028256536334548914,
0.03190900758149423,
0.0012183741571670798
],
[
-0.0004087955045012226,
0.0012183741571670798,
0.03007427109124872
]
] | true | null | null | null | null | null | 2.12804 | 0.932421 | null | CO_1921873046976963381760797 | 1921873046976963381760797797453023501409623350054790943659847360166309017564230571563084184233656115701131103727722626756549188239653379645611587321831400 | 11324921166029051639770471916165422935559360695945341463227552780917955480594727669656015024177287925489027091579852880099459640845612708471814449045338691 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2691743,
1.51207702,
8.61580565
],
[
0.93057093,
10.37639932,
6.46762509
],
[
1.80997885,
5.77213691,
4.14416492
],
[
2.34935872,
6.99615715,
1.04077245
],
[
10.96380324,
5.21054488,
10.35187266
],
[
8.99018149,
8.69362993,... | [
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_3846"
] | 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_3360381692988559398885713 | 3360381692988559398885713090044049415867454221241959903280769414315757336219764931108429078759270744645274284905410530503208922656751707473893306388910418 | 2025-04-16T20:40:07 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.304713 | [
[
0.62723476,
0.32295122,
-0.34663539
],
[
1.71122557,
0.44732147,
0.13101883
],
[
0.91368109,
-0.70150274,
-0.10490592
],
[
0.54941409,
-0.15224691,
0.00382177
],
[
-0.73878971,
0.38399775,
-0.30275437
],
[
-0.16907568,
0.82767... | [
[
0.018207263401106295,
-0.008426211545428138,
0.0026518489877093085
],
[
-0.008426211545428138,
0.014887300232910752,
0.007533977973023236
],
[
0.0026518489877093085,
0.007533977973023236,
0.024796423287067354
]
] | true | null | null | null | null | null | 3.18689 | 0.918709 | null | CO_1160275964213628804789980 | 11602759642136288047899808679126784595622931104428978610276447730668403608106950658049703965586797125197738845242044453987191442125610436654635431307017896 | 20277804997051178113852577951972651095728513963741837650141097979190594807311484554163404748809301459258904938052939813851892062080360183172546854837240 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.20488247,
1.6252538,
8.95734018
],
[
0.91360855,
10.45796292,
6.32814721
],
[
1.83650699,
5.7124832,
4.11552359
],
[
2.21707545,
6.96587133,
1.02910721
],
[
10.81036555,
5.43158488,
10.28727212
],
[
9.08059811,
8.53776147,
... | [
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_4441"
] | 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_3358207711728103480307198 | 3358207711728103480307198038670103086006071644605246573869209137539421121092204249774564471530640348710938405094159561100600351518692325738008109069232812 | 2025-04-16T21:56:50 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.967308 | [
[
-0.91931792,
-1.06441514,
0.69884889
],
[
-0.27817347,
1.13055873,
-0.86668902
],
[
0.45249976,
1.23017416,
-0.30508646
],
[
-0.28379777,
0.43079341,
0.29201222
],
[
0.06638676,
-0.67977451,
0.32047471
],
[
1.94067425,
1.25326... | [
[
0.022224896748412222,
-0.00826930859431999,
0.0027634598848341905
],
[
-0.00826930859431999,
0.015096004139620511,
0.009214975314411978
],
[
0.0027634598848341905,
0.009214975314411978,
0.02747469226458956
]
] | true | null | null | null | null | null | 2.385004 | 0.951176 | null | CO_9163427372747049980719087 | 9163427372747049980719087628501709253734346074608135672031224562979311869206129350911350098261849063501431195141984213647523547841896185604110822559060224 | 8177928029366075572092666390539682359560254642496664897218548235672061987559371106031060033148969155483143694190908243292548028839651677769940782770679607 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.15883566,
1.66568398,
8.80508552
],
[
1.13196809,
10.43225254,
6.50535634
],
[
1.79505964,
5.67133835,
4.17342859
],
[
2.15903031,
6.98502054,
1.04877304
],
[
10.66578495,
5.39267104,
10.32410234
],
[
9.10873369,
8.57761011,... | [
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_5487"
] | 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_3356863207615608292495506 | 3356863207615608292495506212786502518235400001309990993031802554389659177403987212082853378586683172671702492103513765016469296134061095136477490517371050 | 2025-04-16T16:06:08 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.189675 | [
[
1.22455559,
0.49207454,
0.10797865
],
[
1.10992169,
0.12937219,
-0.60243999
],
[
0.59502724,
0.07471726,
0.31462815
],
[
-1.388389,
-1.06273374,
0.4893634
],
[
-0.35119356,
0.11217357,
0.38460616
],
[
-0.64781244,
-0.38260504,... | [
[
0.04625511331141252,
0.005132618197795138,
-0.003051309435259986
],
[
0.005132618197795138,
0.04101220443298582,
0.002665367846815606
],
[
-0.003051309435259986,
0.002665367846815606,
0.039217463932675556
]
] | true | null | null | null | null | null | 1.894 | 0.901021 | null | CO_7801755092814085036225082 | 7801755092814085036225082515380294162542752955138407708100162264845673293065533733587669298119806705183461802730347906477683298906010616929975899504286451 | 8554798230993426865711745499629245882096499864242360368992623174718481909809689170434088103030563694366660574324946585797281473046758605013379220396646947 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00557754,
1.51286227,
8.33024726
],
[
1.00699419,
10.1993062,
6.32297742
],
[
1.95338026,
5.64957892,
3.8848963
],
[
2.27263636,
7.38325018,
0.68764722
],
[
11.27904336,
5.10211518,
10.21921789
],
[
9.10692901,
8.49473773,
... | [
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_668"
] | 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_3356377800723706797760535 | 3356377800723706797760535077930570277955063590645219355327707889023899642404995864731474824850361134538585082399520760489183344698365421944589452976121876 | 2025-04-17T18:26:41 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.235848 | [
[
0.0104956,
-0.98013092,
-0.53168228
],
[
-0.08321515,
1.60782557,
0.07510688
],
[
-0.10940613,
0.2890966,
-0.53149647
],
[
0.14944025,
-0.24006447,
0.67156285
],
[
0.49063115,
-0.34750685,
1.36734564
],
[
-1.09848406,
0.259739... | [
[
0.045475501155184506,
-0.0010788264586815272,
-0.0018068233442044247
],
[
-0.0010788264586815272,
0.028336902542823575,
0.008243878663892186
],
[
-0.0018068233442044247,
0.008243878663892186,
0.029206352821847394
]
] | true | null | null | null | null | null | 2.533791 | 0.986622 | null | CO_1237898548508814032934998 | 12378985485088140329349987938238061902407192175599481828390850896246021109573627910679235363846196058580231353740525617378275978879423094798280497898981819 | 5282948550194379403537971224766526344217962879038440728867060365222154258823185829392920619392183841294925231986135682491925748061034588650800524639543956 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25066759,
1.46340482,
8.48490402
],
[
0.99851062,
10.20802701,
6.44088055
],
[
2.02752934,
5.63034338,
3.97940311
],
[
2.26654537,
7.09143992,
0.88307303
],
[
11.20361178,
5.10174097,
10.11296301
],
[
9.24202088,
8.54776513... | [
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_1374"
] | 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_3367968234730952766383842 | 3367968234730952766383842005688708232492529677841726095281775311327024102410435884900417777738222675463145917508422193356753610208685785206609928036962167 | 2025-04-16T20:11:54 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.329031 | [
[
-0.40863897,
0.69165041,
-0.63142115
],
[
-0.09731799,
0.09678515,
0.64092477
],
[
-1.16882695,
-1.31184787,
1.29702542
],
[
-0.89501774,
-0.92256347,
-0.19281026
],
[
-0.3016566,
1.10654428,
0.35119411
],
[
-0.76627132,
-0.39... | [
[
0.017832415951578466,
-0.008319518963735962,
0.0052726548623471215
],
[
-0.008319518963735962,
0.01393256728390778,
0.006602508757566313
],
[
0.0052726548623471215,
0.006602508757566313,
0.018658093110279893
]
] | true | null | null | null | null | null | 2.604925 | 1.082884 | null | CO_3588223236917335483233727 | 35882232369173354832337273885084738864407510668649501468571615713277623975780092313929423247825598465638675383366309228033467888778721399992124146684781 | 1021471642508945303526444020460810607387385919232096302526820657672761161798581923823436714652611044360480369915807642564844082628734879249552511600147414 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0672248,
1.56110158,
8.85957601
],
[
1.06594853,
10.41416366,
6.46550499
],
[
2.04063684,
5.65873547,
4.09358448
],
[
2.38461799,
7.08091216,
1.04398279
],
[
10.95067569,
5.30909249,
10.24008568
],
[
9.22941505,
8.54311253,
... | [
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_5850"
] | 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_3371837079578921143384953 | 3371837079578921143384953845650962235538941812568693668884623809259626231288716367192744414173065662962480625947074539757046542491398041385830056464181424 | 2025-04-16T21:09:01 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.423318 | [
[
0.18586847,
-0.26745236,
0.69508361
],
[
0.51131952,
0.10014818,
-0.96969144
],
[
-0.31853156,
0.89085791,
-0.17082974
],
[
-1.2257809,
-0.01893528,
1.13451679
],
[
1.35105832,
-0.74088657,
0.51481392
],
[
0.94269172,
-0.23157... | [
[
0.027397317343254048,
-0.004886952329943773,
-0.0018891227288591328
],
[
-0.004886952329943773,
0.02584369778740439,
0.006482650093105141
],
[
-0.0018891227288591328,
0.006482650093105141,
0.02861085030507518
]
] | true | null | null | null | null | null | 2.575364 | 1.005084 | null | CO_5368224585862322855197372 | 5368224585862322855197372413509574771877082363168494402706186567382689995320171195006566813293767310686641089481815659417197222477551437788646221852317959 | 9107811102224892759157671538111630838932389130163273018601100346630631853100689792016410431308821262447992191624167400839547041124731139877588022418055149 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23726496,
1.48531594,
8.53835038
],
[
1.08339864,
10.26963745,
6.51225661
],
[
2.0471724,
5.542019,
4.0916946
],
[
2.26796451,
7.01790807,
0.92074016
],
[
10.63122019,
5.27523628,
10.09488468
],
[
9.23835939,
8.6012167,
... | [
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_3608"
] | 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_3371474518448454496284752 | 337147451844845449628475255343148861662189089126971700437491558712597770320474812447839796081189666482902399982592923168250448378448326288321363528883360 | 2025-04-16T20:36:03 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.334207 | [
[
1.16864984,
-0.66861727,
0.09383908
],
[
-0.96941163,
1.10478995,
-0.52306783
],
[
-0.49503627,
-0.83461854,
0.64968783
],
[
0.6726241,
-0.82330885,
0.13348864
],
[
-0.70986557,
0.91588026,
-0.0399462
],
[
0.20619914,
0.186352... | [
[
0.02056392233682006,
-0.002817102048178882,
0.00696037531394741
],
[
-0.002817102048178882,
0.015617106013883986,
0.0054274411242239
],
[
0.00696037531394741,
0.0054274411242239,
0.022362441846211716
]
] | true | null | null | null | null | null | 2.358509 | 0.985781 | null | CO_6897949950554875042621937 | 6897949950554875042621937119533157380743291263538173993528841624246594391648976439967704652426926061229285856344834611027337636429319343242534794186584811 | 3930780333429647282036743158022157116215506455536286050014502412355700136760267453393296034970379798420419594166258200249805573256770484364431419976434489 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0460987,
1.67256295,
8.92005939
],
[
1.09611176,
10.36140138,
6.55275352
],
[
1.88628677,
5.67064396,
4.03614944
],
[
2.26241518,
7.01443296,
0.95901671
],
[
10.89544107,
5.32034183,
10.27841638
],
[
9.14292798,
8.54227947,
... | [
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_4821"
] | 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_3374102363708069396571479 | 3374102363708069396571479281842606111743806285318940445737780722420484995917342369169692102810932568984274854564334838468700166297607506372074791484870246 | 2025-04-16T18:29:07 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.060696 | [
[
-0.24864781,
-0.100225,
0.92653837
],
[
0.59080962,
-0.21191996,
0.64898201
],
[
0.0435404,
-0.21708314,
1.78685121
],
[
-1.26589719,
-1.21023101,
-0.3807528
],
[
-1.78385339,
0.6052281,
-0.89413181
],
[
-1.69001806,
-0.162038... | [
[
0.027399816674443887,
0.00027345580650230394,
0.001620472778278104
],
[
0.00027345580650230394,
0.028244077876635562,
0.002595069355040236
],
[
0.001620472778278104,
0.002595069355040236,
0.023991104470621423
]
] | true | null | null | null | null | null | 2.308021 | 0.976525 | null | CO_2548747719870004347498719 | 2548747719870004347498719887172376961934972923738964546864633245658517476944708113131558961875214738411442271356204938654819519013602047082621760908346719 | 731580002401354526114375338261490683104843010210124414440521279367341973613206029636784287505165952526713488640123424250586829124596358819500629784359950 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24204558,
1.52616657,
8.48841493
],
[
0.86582775,
10.38022985,
6.41179159
],
[
2.03106054,
5.5912928,
3.94437305
],
[
2.39398583,
7.05515239,
1.1149383
],
[
11.19870359,
5.21078688,
10.28376053
],
[
9.27954933,
8.50896051,
... | [
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_3461"
] | 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_3379026406182902765077064 | 3379026406182902765077064409767953841731097503813544091400369289868957517001196236412894837225879296994728392752599094134317396284810147572567845990953383 | 2025-04-16T17:32:57 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.233168 | [
[
-0.58357943,
0.99220946,
-0.49034315
],
[
1.26920503,
-0.83393935,
0.34319034
],
[
1.14602291,
0.16456112,
0.18861438
],
[
-0.17908592,
0.60838142,
0.24324494
],
[
0.18241858,
-0.83108292,
-0.76818831
],
[
-0.29866795,
-0.7413... | [
[
0.05268985564016539,
-0.0022939518292089665,
-0.0018942700764692122
],
[
-0.0022939518292089665,
0.03622956208848957,
0.010023617016693893
],
[
-0.0018942700764692122,
0.010023617016693893,
0.03581212635055822
]
] | true | null | null | null | null | null | 1.973877 | 0.899579 | null | CO_3019282371683698643400650 | 3019282371683698643400650159784993175489761311570146175758687788029213129517312290532998366104068917157540432778732623467865918458473697268851233727054713 | 8539946918438404980336036070093255587384678893328687324042925246419565340286590905141817703806295840718693487189593345343294420670098454974676027265459628 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01272071,
1.48441944,
8.44803358
],
[
1.0118915,
10.37471791,
6.40657399
],
[
1.84515427,
5.64677543,
4.1989876
],
[
2.30881649,
7.04830265,
1.08186428
],
[
11.27199955,
5.12770252,
10.26120917
],
[
9.2229333,
8.62051319,
... | [
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_2833"
] | 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_3365159022780343263553072 | 336515902278034326355307267547354439284375479273712120183103557784110100213195330936262435008753896043602767402440026634177241906317643168456459602036818 | 2025-04-17T17:56:16 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.881996 | [
[
-0.6717615,
-0.08434574,
0.09774595
],
[
-0.83164459,
-1.28295528,
-0.71422755
],
[
-0.28619468,
0.23467232,
-0.36294341
],
[
0.96427653,
-0.20729371,
-0.18415599
],
[
0.31623372,
0.1376566,
-0.58377119
],
[
-0.27765049,
0.474... | [
[
0.025805253967166118,
-0.009710657999884853,
0.005367246687013947
],
[
-0.009710657999884853,
0.02922570282957908,
0.006564814867132531
],
[
0.005367246687013947,
0.006564814867132531,
0.03436599315904835
]
] | true | null | null | null | null | null | 2.248466 | 0.900699 | null | CO_4509405811031765421026094 | 4509405811031765421026094614587974316558837475272010917961374534416427043900353721613131455367008320907035399210331486472772785767929539615228271701559965 | 353638580254079357790324827562375134430094221629276541666122667403196772302398512035056549131561589059478044981003927442098833403177681172320745527676516 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04547603,
1.52495464,
8.62983243
],
[
1.01758607,
10.33556842,
6.49069557
],
[
2.01894675,
5.64946767,
4.13057694
],
[
2.1202062,
7.03429457,
1.01756998
],
[
10.90218839,
5.25182433,
10.20309243
],
[
9.25599894,
8.55214717,
... | [
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_4017"
] | 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_3369377646946289758278835 | 3369377646946289758278835206032701947689429396006361317424785490306512195988034778859336806888570772845603410102051307842639275263153337772219492250951613 | 2025-04-16T19:57:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.187817 | [
[
-0.34324404,
0.38868444,
0.41519389
],
[
0.5018188,
0.08871016,
-0.55437227
],
[
0.08545157,
0.96202626,
-0.04588404
],
[
-0.42097344,
0.06792138,
0.14206485
],
[
-0.76057278,
-0.2962685,
-0.46817777
],
[
0.2557752,
-0.5174420... | [
[
0.03861463423995558,
-0.004913067609281146,
0.0005950420681609787
],
[
-0.004913067609281146,
0.032920479081553204,
0.007503799090512856
],
[
0.0005950420681609787,
0.007503799090512856,
0.031584397040279176
]
] | true | null | null | null | null | null | 3.20276 | 0.894152 | null | CO_1225232586728294889407448 | 12252325867282948894074487172004829299223018681802811485400741840742921001062479356703241688725774195511696069649302695451982033948080316243580181750270347 | 5553314979851374250122232538458030921958132725966351868621902003809123597560688207655563425180512474661359865677936686650019677021705243799065532337700470 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.18436038,
1.47870583,
8.43165626
],
[
0.98654865,
10.3867619,
6.49715658
],
[
1.84848754,
5.58799352,
4.1708936
],
[
2.34366313,
7.05127553,
1.14872347
],
[
0.0083441,
4.98544471,
10.276132
],
[
9.33791034,
8.52336377,
... | [
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_1553"
] | 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_3380579570194843833154199 | 3380579570194843833154199681123573644565791472340483241892990212454849099141238288922454928673265953479807872247221807487931912858421640288389511446090125 | 2025-04-16T19:57:36 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.447208 | [
[
-0.21677359,
-0.02415003,
0.17792221
],
[
0.61827617,
0.112125,
-0.21275362
],
[
-0.32314282,
-0.54779221,
0.22444277
],
[
0.70073144,
0.12978405,
-0.40063731
],
[
0.00997143,
-0.19008687,
-0.57916832
],
[
0.20402395,
-0.39829... | [
[
0.022082513438708144,
-0.0057127333161495104,
0.0038426060897867277
],
[
-0.0057127333161495104,
0.021602662840453802,
0.006903178611155528
],
[
0.0038426060897867277,
0.006903178611155528,
0.019172989688653434
]
] | true | null | null | null | null | null | 2.793376 | 0.865082 | null | CO_7471293720639468663434496 | 7471293720639468663434496974000916901094631660848545639383490478066543420649347835821881441491471416067665464523308927257956980907594753293166449486400842 | 12664329745687693781177115150571286815776290361505717089036377875251499845940840044188666836189807115890163045072152337853550540365608353835823834481684570 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0195667,
1.54728122,
8.83162216
],
[
1.07090464,
10.36757474,
6.33658852
],
[
1.97413033,
5.70383003,
4.12487704
],
[
2.18698394,
7.05866636,
1.04851382
],
[
10.91988356,
5.28705572,
10.28034784
],
[
9.13927057,
8.64812308,
... | [
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_5294"
] | 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_3382696659274653124782679 | 3382696659274653124782679983844117446073691216790629002571992647278539219392898880211182351718205266574366633988177959178457813953313470991846737832575050 | 2025-04-16T21:37:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.710169 | [
[
0.59054977,
0.23696959,
1.07051403
],
[
0.06322675,
1.05935108,
0.55348171
],
[
-0.28572663,
-0.8951834,
0.13590019
],
[
1.49361852,
0.02964004,
0.34452313
],
[
-0.14945057,
-0.41499161,
0.63124484
],
[
-0.9349252,
1.43510851,... | [
[
0.04632913981289822,
-0.00038722448695464076,
-0.0031115911724580825
],
[
-0.00038722448695464076,
0.0372043942135646,
0.0038436082951485797
],
[
-0.0031115911724580825,
0.0038436082951485797,
0.02966515580302743
]
] | true | null | null | null | null | null | 2.333216 | 0.918628 | null | CO_6105605567757500661270409 | 6105605567757500661270409745951833111015766123207915617248732621245282232616680461773350544578454656355324555653328678535936496319376682498448677475129030 | 872615539147188995560948472187749046432498839286511730888545119758287293093571706529354084182515679522636159302291578666935431762491963887360550581584757 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.03663206,
1.50229883,
8.28801998
],
[
1.17160996,
10.28735234,
6.23410661
],
[
2.08886311,
5.69441506,
3.96456956
],
[
2.15058809,
7.23927561,
0.74204153
],
[
11.21839582,
5.0799854,
10.13323419
],
[
9.12617723,
8.39588841,
... | [
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_750"
] | 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_3381207662174807529451253 | 3381207662174807529451253070542400278438868553270334203082065081983850973896725021794700194844785791785844971220659337921572412949715743246786442610900269 | 2025-04-16T21:30:02 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.842596 | [
[
0.89054886,
0.72910489,
0.20008725
],
[
-0.6784469,
-0.85208219,
0.73099621
],
[
0.49304633,
-0.57368897,
-0.14845307
],
[
0.1746653,
0.93884162,
-0.82129829
],
[
-0.59459112,
0.99074053,
0.13865614
],
[
-0.34349505,
-0.004754... | [
[
0.04332445874496686,
-0.007319384584543802,
0.0029641081128925187
],
[
-0.007319384584543802,
0.034789318141572025,
0.003858307005449471
],
[
0.0029641081128925187,
0.003858307005449471,
0.02930595474958013
]
] | true | null | null | null | null | null | 2.658043 | 0.954542 | null | CO_3102738528861677826547427 | 3102738528861677826547427490836370788653922803532020608255345985673515087178693970290705677599516583268085917261690341103439295702301452641978252130218770 | 3526827900183092612656409833297923458688243163167399758944768295866958728848819679154112496811314551338521043983643149424243107043245084025535217415171191 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.10099992,
1.39549401,
8.43300402
],
[
1.14975832,
10.44737579,
6.33327598
],
[
1.83206411,
5.64092439,
4.14358644
],
[
2.30010305,
7.01170469,
0.99352958
],
[
11.32399675,
4.96407106,
10.2418873
],
[
9.33587782,
8.51968631,... | [
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_2743"
] | 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_3383776640962781387668152 | 3383776640962781387668152977723715540060134324780548736888125706067004077269632342820249439040690047915565254245244732464145745610307140825201393956379976 | 2025-04-16T21:27:46 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.097142 | [
[
-0.11205988,
0.75368455,
-0.0635351
],
[
0.37734224,
-0.19799074,
0.91936607
],
[
-0.23323029,
0.53090778,
-0.70116477
],
[
-1.0353571,
-1.13758831,
0.56368936
],
[
0.58228524,
-0.69062121,
-0.40898289
],
[
1.00553843,
-0.9584... | [
[
0.04888541675317398,
-0.003587607062403591,
0.00036788592615069577
],
[
-0.003587607062403591,
0.04222422626303249,
0.006980582730270734
],
[
0.00036788592615069577,
0.006980582730270734,
0.04449328345236082
]
] | true | null | null | null | null | null | 2.008268 | 0.925065 | null | CO_7395062881375995348251731 | 7395062881375995348251731527732572489801797595364179723724931160082389006665922539781953555891199022397272212553354094216877315516692895396594987629653781 | 1545094949125628711332650417271541866277337265343518825270793403203944071971136471037643026855345442098601893829220120302477034013588056548194294424212894 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2680989,
1.44037909,
8.32436915
],
[
0.90409841,
10.2945108,
6.3212423
],
[
2.05941059,
5.62162178,
3.99604498
],
[
2.32545417,
7.20342086,
0.97799518
],
[
11.12648166,
5.09215549,
10.22693853
],
[
9.12137203,
8.53337694,
... | [
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_2547"
] | 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_3387624664428198653225005 | 3387624664428198653225005452637365905138498827063278814113340520003726136056449380807194472453489408321641047562350388586657035120326071889749112973028549 | 2025-04-16T21:38:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.747999 | [
[
-0.46457894,
-0.37580951,
0.90898727
],
[
0.7455352,
-0.0174595,
-0.19027627
],
[
0.49300071,
1.04269643,
-2.08140379
],
[
-1.04224385,
-0.81399176,
0.55072237
],
[
-1.13610214,
-0.20152085,
1.62456171
],
[
-1.24235441,
-1.510... | [
[
0.026399273907068112,
-0.006837823070049382,
0.006493329564879892
],
[
-0.006837823070049382,
0.021845597698538083,
0.004020598032933175
],
[
0.006493329564879892,
0.004020598032933175,
0.022428251157514335
]
] | true | null | null | null | null | null | 3.036361 | 0.995509 | null | CO_3610452255262684555213062 | 3610452255262684555213062762130549713156607628996070593854915697916152238083770043470679719723998489095783241318648616471792021569294139351656932735994722 | 895700597769162892062750767309696099964007279752589451975544321055858049805886694463615918617745710254271311016146981395555903149699364154100009645559015 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.29647659,
1.62433067,
8.66888256
],
[
1.09690596,
10.37444271,
6.47018647
],
[
1.84657364,
5.61197252,
4.23507891
],
[
2.31037974,
7.05769768,
0.98603044
],
[
10.95308413,
5.35160991,
10.21329525
],
[
9.20749418,
8.71387481... | [
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_4237"
] | 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_3387643707485515464799415 | 3387643707485515464799415789440842988314131001998450177936656791793417081629796579030596951659629235530032154227667819968910149566633336359217654084907123 | 2025-04-16T21:37:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.828214 | [
[
0.97088635,
0.03452896,
0.61380172
],
[
0.0827873,
0.66774579,
0.01903254
],
[
-0.01790029,
-0.5695489,
-0.39713006
],
[
0.03017982,
0.11545912,
0.25005763
],
[
0.42463118,
0.56369718,
0.0747916
],
[
1.47669176,
-0.57418778,
... | [
[
0.029410500033680183,
-0.007258118567598063,
0.0018586777271241532
],
[
-0.007258118567598063,
0.019336040551216613,
0.005336113140716726
],
[
0.0018586777271241532,
0.005336113140716726,
0.021709145657507277
]
] | true | null | null | null | null | null | 2.435079 | 1.003609 | null | CO_8778679619533737681010381 | 8778679619533737681010381049570458603491840417519817330722039197102892659476209482811914971127073948236511225763485558244775905828825674209120730783509070 | 2492349033376355629634759657203441467516886194215520723477899022433118580110162769550757725870382739427262935459907650778010209047078380490024816350065787 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32489802,
1.47915165,
8.50554907
],
[
1.04184117,
10.32126486,
6.42494304
],
[
1.95410082,
5.63897514,
4.23385803
],
[
2.18641021,
7.02110108,
1.10840024
],
[
10.8558256,
5.28787235,
10.23223385
],
[
9.13843694,
8.69728767,... | [
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_4992"
] | 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_3386044505410113362986228 | 3386044505410113362986228824458302045566495947523780139677394754648352933240041887405231680316797910746459387148841450712523769682824850697823351070387960 | 2025-04-16T16:46:19 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.604147 | [
[
0.65046228,
0.21423389,
0.00520039
],
[
-0.78018218,
-1.28648975,
1.59049136
],
[
0.11147346,
0.57988307,
0.08085132
],
[
0.95026908,
-0.9232636,
0.60174058
],
[
0.51328218,
-0.3592493,
0.15681186
],
[
-0.54243576,
-1.48315025... | [
[
0.044176710158620736,
-0.0024409590860508456,
-0.004605283970699668
],
[
-0.0024409590860508456,
0.028173880528515573,
0.006158372124462348
],
[
-0.004605283970699668,
0.006158372124462348,
0.031195804221037352
]
] | true | null | null | null | null | null | 2.189384 | 0.859635 | null | CO_7829940492735442167478081 | 7829940492735442167478081391063483985817745864829765422168429466136017794572848187760724709653168162281040496210768718654324413709211117588824825659059968 | 1368575742980394144189593144483558828778798525573971538301658792321371586569958466091434513092943897857215141399759034938985347502164541404057354131985817 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.12351276,
1.3359732,
8.53592416
],
[
1.02463656,
10.37596268,
6.34679531
],
[
1.97935099,
5.57759934,
3.92645695
],
[
2.19027483,
7.1507943,
0.91743941
],
[
11.15792581,
5.05201353,
10.16941035
],
[
9.34120702,
8.56991145,
... | [
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_3093"
] | 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_3390136594705033557935081 | 3390136594705033557935081318322107383997247391196415714502077383495682246579013928529138145043588688310649741817414899313508395464282692819544120625161594 | 2025-04-16T17:52:40 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.030601 | [
[
0.11661905,
0.22222392,
-0.20904132
],
[
0.12294878,
-0.31966856,
1.46786961
],
[
-0.89204853,
0.18504396,
0.54339209
],
[
-0.62028544,
-0.48630659,
-0.37281893
],
[
0.17558713,
0.95781262,
0.25155231
],
[
0.4409592,
-0.245298... | [
[
0.013453630648559268,
-0.008557607358640595,
0.0026297971305411774
],
[
-0.008557607358640595,
0.013227183267359286,
0.008601292916831458
],
[
0.0026297971305411774,
0.008601292916831458,
0.01839750107905207
]
] | true | null | null | null | null | null | 2.40271 | 0.967799 | null | CO_8332082011535728510749506 | 8332082011535728510749506302020153304578562978730690960527816229239964992280366625426203109436320915788272331292757577676103952846789882145136985473824652 | 3430198693445292331246055171559045389725740473277944118118981942973245993279045996198594861834954736212799618332083506379584506380894225888172444510942288 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.17575601,
1.53284987,
8.87372923
],
[
0.98305326,
10.41231502,
6.31293559
],
[
1.91410705,
5.67900245,
4.03401812
],
[
2.21652676,
7.06035865,
1.09265874
],
[
10.80984122,
5.30774337,
10.30587593
],
[
9.05039353,
8.61009771,... | [
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_4370"
] | 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_3384167755028721687438711 | 3384167755028721687438711411231921394274845494850266056891439741930391957704112093906756389072965301664313812827323262585700592427187231109927826633017894 | 2025-04-16T18:26:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.398773 | [
[
0.28282685,
-1.15679353,
0.1274035
],
[
0.32449579,
0.03140365,
0.41464398
],
[
0.47968053,
-1.14643371,
-0.20497097
],
[
-0.19415164,
-0.42064257,
0.80571588
],
[
-1.03091904,
-1.26070774,
0.17560796
],
[
0.11407016,
1.624824... | [
[
0.04493047437183026,
0.0008682856196624387,
0.0006492451559308136
],
[
0.0008682856196624387,
0.045992461713244844,
0.006495321636140055
],
[
0.0006492451559308136,
0.006495321636140055,
0.038195182375987895
]
] | true | null | null | null | null | null | 2.414315 | 0.935398 | null | CO_6466429670966167713041316 | 6466429670966167713041316925572028340908379980789409586903014425897343227955591615333177021698928324918848042101167091775241561038004253456961661372256167 | 4492880892992647024419272996861895137284509001475589876441129048477363182200356262332091976053308022729853733190290607458718318203375123763917276400977467 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.27978647,
1.61300859,
8.2957277
],
[
1.02205728,
10.27059083,
6.32562616
],
[
1.92834309,
5.73494222,
3.96066823
],
[
2.28935074,
7.30995116,
0.70697714
],
[
0.03894737,
5.13033619,
10.19084224
],
[
9.11484338,
8.38901897,
... | [
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_87"
] | 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_3384675095110673421796732 | 3384675095110673421796732429319161202408674193555381255490330054334513337709628961606841230895343401882460585035111899119463727067308809184424272538523214 | 2025-04-16T20:44:11 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.775215 | [
[
0.06905746,
0.43233276,
-0.78693672
],
[
-0.15611798,
-0.01959051,
-0.98283778
],
[
-1.07109402,
0.02878037,
-1.03477356
],
[
-0.93806679,
-0.37257501,
-1.23883145
],
[
-0.49165953,
-0.86028725,
0.25609421
],
[
-0.42845942,
-0... | [
[
0.02400710186420915,
-0.007532731144194213,
0.003429931793197715
],
[
-0.007532731144194213,
0.016208987544102854,
0.008312619599548212
],
[
0.003429931793197715,
0.008312619599548212,
0.020153395537551463
]
] | true | null | null | null | null | null | 2.420991 | 0.981033 | null | CO_6425707108282341868337445 | 6425707108282341868337445964876112483144313805347907819879797443456515897023290500207190462571231102125585766227953848172435502711472196066628110524548050 | 8891125494827719934080271145208570786007754578235957610357075547608399431329524640064848422632408893081882113030045489609522164384914229163941190743575703 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.33955141,
1.68746403,
9.13879212
],
[
1.09197511,
10.45979932,
6.38836638
],
[
1.96194132,
5.65033914,
4.26795273
],
[
2.20196999,
7.03831713,
1.09150618
],
[
10.85612175,
5.38237678,
10.36030819
],
[
9.1498339,
8.66290169,
... | [
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_4580"
] | 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_3385684061640957877080901 | 338568406164095787708090133863030147203932872469618911631355333671924065464403862467265069113062418167185543176271996484766475768388752373127655319554321 | 2025-04-16T21:43:16 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.774072 | [
[
-0.36915411,
-0.52749019,
-0.3099862
],
[
0.08530651,
0.03491357,
0.34585241
],
[
-0.71611957,
-0.75088157,
0.04329102
],
[
2.35476308,
0.05743336,
-0.07773735
],
[
-0.53274498,
0.51692088,
-0.96075708
],
[
-0.34734308,
-0.711... | [
[
0.027142888977050292,
-0.0067912121165312166,
-0.0013049969478121598
],
[
-0.0067912121165312166,
0.026730651311473688,
0.005501298543227376
],
[
-0.0013049969478121598,
0.005501298543227376,
0.030200200022791397
]
] | true | null | null | null | null | null | 2.356746 | 0.873269 | null | CO_3745833836969495423357887 | 3745833836969495423357887899329001466333706607298717456458182069191583107762250098773367692507440106098472569894307812203121044855941506784806039779688037 | 9515509990291453818360394612963011639949600257594716941657467338261800646255533170210292958995541478465893221018944798232013107083562295866172524583376132 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0304212,
1.55226294,
8.60138608
],
[
0.98228625,
10.32536751,
6.43883251
],
[
2.0363094,
5.66601663,
4.13232566
],
[
2.08672727,
6.99931209,
1.04458031
],
[
10.93992939,
5.22856521,
10.25774222
],
[
9.23367553,
8.56320062,
... | [
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_3992"
] | 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_3385311464750075648147349 | 3385311464750075648147349039314697166650933233481777103667235587040585987978037520056655607176953364230501982470424832756066358743503445727703433536225002 | 2025-04-16T15:42:34 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.665636 | [
[
0.04790875,
-0.64778273,
-0.57263767
],
[
0.2307218,
-0.26043677,
-0.03973398
],
[
0.17511652,
-0.68350855,
0.98735943
],
[
1.50986816,
0.8350318,
0.56197812
],
[
-0.17228638,
-0.22033455,
0.16942859
],
[
0.06660476,
-0.440485... | [
[
0.0335009389871132,
-0.005189574639934729,
-0.00012860296881446045
],
[
-0.005189574639934729,
0.022136990990600278,
0.00737802924255478
],
[
-0.00012860296881446045,
0.00737802924255478,
0.031107356425606882
]
] | true | null | null | null | null | null | 2.127189 | 0.960279 | null | CO_6963299812102921344097173 | 6963299812102921344097173139618028716766231715874017105514639319355137899399725517996678036539774298721720588774981879845996214864388101210884724036669513 | 12719914512675102046087929355534026610278476091335886516748866913610006160511982266271921690087245524176795669420942141761834380758331311320090750997080115 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.31530121,
1.48812114,
8.54060372
],
[
1.10556525,
10.31692972,
6.39576367
],
[
1.9021989,
5.63011532,
4.10076968
],
[
2.20512799,
6.97115294,
0.98893772
],
[
10.85638913,
5.40818482,
10.24190792
],
[
9.27965912,
8.67824156,... | [
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_5092"
] | 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_3389473268365728959356573 | 3389473268365728959356573601867994787387305671097135012447971777302465258299497428488695645708735423695617379125030689166496790471529454936189675172791057 | 2025-04-17T17:35:57 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.962799 | [
[
0.48497816,
-0.49591758,
-0.99488442
],
[
-0.28789637,
0.06626676,
-0.88291872
],
[
0.52156289,
0.19528948,
-0.33311228
],
[
0.62168278,
-1.59720803,
-0.63507266
],
[
-0.08533597,
0.10880487,
0.17541806
],
[
0.48472963,
0.2705... | [
[
0.03987269904618996,
-0.0020447992671146086,
-0.0015097690782631598
],
[
-0.0020447992671146086,
0.034037470215218864,
0.006688983568271526
],
[
-0.0015097690782631598,
0.006688983568271526,
0.03269811551353278
]
] | true | null | null | null | null | null | 2.408421 | 0.984178 | null | CO_1244127062953204988291136 | 12441270629532049882911366284714458701425263798094167354365957403521400769658298739393367492188236777804304717698577403903044239287136194482755507307442427 | 6303211696370939530041206436371028883231895336731342540648353267574563783848653487595615823637660277713841234371956335038536288996678046256017478912658682 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.17829476,
1.42991874,
8.54535556
],
[
0.96819172,
10.30900742,
6.5744205
],
[
1.85746949,
5.57612491,
3.90564683
],
[
2.26613626,
7.17484196,
0.97781414
],
[
11.19459991,
5.15313623,
10.17192121
],
[
9.18043717,
8.580071,
... | [
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_1806"
] | 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_3395468678943771252648086 | 3395468678943771252648086684923338268672096407446548081479900877911563735406210544796436457095480432756204660817095630192304244716420821097830263126747053 | 2025-04-16T22:04:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.532554 | [
[
0.8973331,
-0.07308145,
-0.10461526
],
[
0.9478232,
-1.05380426,
0.08521665
],
[
-0.14935095,
-0.78094957,
-1.43416743
],
[
1.34048256,
0.44718379,
0.24915232
],
[
-0.02992318,
-0.56980028,
0.53962702
],
[
-0.41606843,
0.80767... | [
[
0.058706371182120305,
0.0009100833460370515,
-0.006097050451979733
],
[
0.0009100833460370515,
0.04851573619966281,
0.003122813842772059
],
[
-0.006097050451979733,
0.003122813842772059,
0.04122132950424838
]
] | true | null | null | null | null | null | 3.247114 | 0.989327 | null | CO_1230807839503204443024853 | 12308078395032044430248537189582188559871272694031430875075006958714385156108395120366221302746956759404991667305806463569538171666780816621338844317850334 | 4526665099487669656771339745671088159111398700405403504041774488279865743143445426205057049327237582955290051542543970484590752891605207165822034057148008 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.249369,
1.47531807,
8.33362619
],
[
1.05474677,
10.3321487,
6.33534102
],
[
2.04796343,
5.64185829,
4.07665587
],
[
2.19396713,
7.10535952,
0.768898
],
[
11.26593824,
5.10228218,
10.20512903
],
[
9.13990197,
8.42240523,
... | [
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_1121"
] | 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_3395037587482852026251177 | 3395037587482852026251177824195907755464525461243192618375005709149859321612165174651971089497190758150416279446134957240508274616216203404183965531847544 | 2025-04-16T21:44:51 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.681242 | [
[
-0.86321542,
-0.18218555,
0.02035767
],
[
-0.32339465,
-0.5630355,
0.19036026
],
[
-0.48869412,
-0.83789697,
-0.11083269
],
[
2.22448796,
-0.07440775,
-0.53214767
],
[
-0.23265554,
0.84617152,
-0.86740196
],
[
-0.51164161,
-0.... | [
[
0.027877750411623034,
-0.007408104622119324,
-0.0005104360464276724
],
[
-0.007408104622119324,
0.025714667312663864,
0.006495542036310309
],
[
-0.0005104360464276724,
0.006495542036310309,
0.032846748695984966
]
] | true | null | null | null | null | null | 2.288463 | 0.91908 | null | CO_6977252672422396314335308 | 6977252672422396314335308818265725871687178034752732387621321821308253099511835959332055888611550426578408341440575162719934703307552258980324873844409607 | 1678718604065703160669113169244700525452555954619229305242312381276307372733615921822148299381831888807871078820807110940872668181683058263737054566129304 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.03756075,
1.54505259,
8.60891343
],
[
0.99392634,
10.33085793,
6.45305019
],
[
2.03290476,
5.66350294,
4.1325416
],
[
2.08923835,
7.00934259,
1.03891123
],
[
10.92963876,
5.23221605,
10.24543221
],
[
9.24168212,
8.56285099,
... | [
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_3999"
] | 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_3400096444447350189859065 | 3400096444447350189859065753774225897382372625244452169054120809324894629557424812476960366708299082895412251701232663566729356396200401199520573774328068 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.660183 | [
[
-0.81048269,
-0.69643036,
0.23948266
],
[
-0.25521748,
0.18425799,
0.32534235
],
[
-0.67852288,
-0.04825045,
1.24939365
],
[
-0.6401549,
0.4702922,
-0.87674969
],
[
0.4914487,
0.56860919,
-1.35025845
],
[
0.04744728,
0.2567584... | [
[
0.043694992974647205,
-0.0013124729463035241,
-0.0012791776408375365
],
[
-0.0013124729463035241,
0.03150887665230872,
0.008381700360410103
],
[
-0.0012791776408375365,
0.008381700360410103,
0.03215341933667542
]
] | true | null | null | null | null | null | 2.520553 | 0.953267 | null | CO_2820320409090600612728694 | 2820320409090600612728694685778608809244829494034111897790141122676325288078043663406821586126338209959302685277067569820678343540694150581568236582980799 | 4113708335986072257700615406626559426961563736309526569091021776958870900981400983450958713367028170800597279000850926283669357668558827605415364244917809 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04065462,
1.56038747,
8.30726436
],
[
0.9582846,
10.38158418,
6.37540141
],
[
2.05708542,
5.63955726,
3.93040076
],
[
2.33253933,
7.1166646,
1.09670475
],
[
11.15975021,
5.08003196,
10.16399902
],
[
9.12166773,
8.56539527,
... | [
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_2480"
] | 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_3404775848564156448383727 | 3404775848564156448383727928959735145494767311106750231354806803783299594377193359377860414920391576072251345388604850657081213234222564615817304838835076 | 2025-04-16T16:31:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.425352 | [
[
0.80614168,
0.11821228,
0.43659397
],
[
0.88967791,
-0.38758255,
0.33304038
],
[
0.30888291,
0.50300158,
-0.10933328
],
[
1.69632112,
1.41052818,
0.095366
],
[
-0.63572205,
0.1064903,
-0.12414167
],
[
0.22504574,
-0.40201468,
... | [
[
0.044469257605584456,
0.000436279765242721,
0.0037187939410980577
],
[
0.000436279765242721,
0.04890944248760318,
0.008627684732472163
],
[
0.0037187939410980577,
0.008627684732472163,
0.03196935002361009
]
] | true | null | null | null | null | null | 2.508593 | 0.977614 | null | CO_9315815691215624229984639 | 931581569121562422998463969707431486030356139542132283808448504263411072373968608153065989402520833936168220366573655633328191239276564518101384590175333 | 8690636970206684221546467773191533544051760997147812213822500550481639297444821519695207426835677858193067828780312884013991805079206994286526114598224608 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.31853398,
1.51674774,
8.31136747
],
[
1.03467013,
10.28897609,
6.36452844
],
[
1.95805529,
5.60330711,
4.02741786
],
[
2.15241895,
7.16354605,
0.89211968
],
[
11.27340612,
5.05290448,
10.29525901
],
[
9.12329103,
8.44035622... | [
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_545"
] | 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_3406863716760807949253128 | 3406863716760807949253128981765697076770549989860003401554069633761367000825033185173615271137651484539829508387114494564459661509809774080603603536795526 | 2025-04-16T18:52:57 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.226981 | [
[
0.70998444,
-0.16672827,
-1.07652873
],
[
0.84803731,
0.55628845,
0.98390445
],
[
-0.04465621,
0.0937241,
-0.65581821
],
[
0.08043125,
-1.07671453,
0.88172173
],
[
-0.55094284,
0.15803876,
0.84536927
],
[
-0.50881018,
-0.39553... | [
[
0.05223824021237397,
-0.003487139699498479,
-0.003955030355414858
],
[
-0.003487139699498479,
0.039904112636518635,
0.0038492287741164377
],
[
-0.003955030355414858,
0.0038492287741164377,
0.03669621544011985
]
] | true | null | null | null | null | null | 2.226677 | 1.012676 | null | CO_5849187432000192865600601 | 5849187432000192865600601491747244699180932618234239419245576631455777886864106418215210174010591793295849484488884067716135377820635939240293453127444288 | 13324041212289750308757798294770194159894120444152482069454330871662644503836387938521248248408585444211106710823735257160524003875029464570638375015951154 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25716339,
1.46809718,
8.39182824
],
[
1.04139422,
10.37086065,
6.29979036
],
[
1.99837025,
5.56448346,
4.01762517
],
[
2.2053812,
7.15910056,
0.82506924
],
[
11.23018297,
4.97258171,
10.12262044
],
[
9.14054265,
8.5886869,
... | [
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_1215"
] | 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_3407693928109958691030244 | 3407693928109958691030244280987297949764444005375775871596000228278579946073857126592603225838217768474494811266991987421869161872328426165015805590469957 | 2025-04-16T16:32:13 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.93722 | [
[
-1.14489167,
-0.21482136,
-0.64710127
],
[
0.49632494,
1.25007586,
0.89695662
],
[
0.07909139,
-0.59696328,
-0.53356109
],
[
1.51449854,
0.16466878,
-1.99687337
],
[
-0.94443582,
0.41559571,
-0.44174551
],
[
0.17207908,
0.6893... | [
[
0.01656683247365483,
-0.004491603651292027,
0.004530774819554776
],
[
-0.004491603651292027,
0.027502891246782575,
0.007164614893873753
],
[
0.004530774819554776,
0.007164614893873753,
0.021847668737371706
]
] | true | null | null | null | null | null | 2.511638 | 0.94996 | null | CO_4390636916838155653178489 | 4390636916838155653178489032999183683270618437227684691197780264390149939313756564159049264261182462151108657948554415233136853487013297217901098674391912 | 1118831672653838449158064287469042429199294295282420010009766395101983941276294711106499045866981069065434417722185874065295514735888455448341344456486753 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.22720282,
1.64754616,
8.91284484
],
[
1.03036637,
10.36425858,
6.23111867
],
[
1.91837399,
5.6348641,
4.10403996
],
[
2.22514844,
6.96932265,
1.12908834
],
[
10.98128168,
5.38990346,
10.29458195
],
[
9.08384346,
8.64871517,
... | [
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_5681"
] | 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_3405530207632843429640831 | 3405530207632843429640831666542762066513955071197058389817501292330359994578049376532563224220893168693560844305689878337565573964863893406332879217099688 | 2025-04-16T15:44:14 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.663737 | [
[
0.1893491,
-0.28951222,
-0.72165555
],
[
-0.68987744,
-0.22864952,
0.3061258
],
[
-0.59711814,
-0.30717873,
0.90560868
],
[
0.15402475,
0.92020231,
-0.73456404
],
[
0.54886715,
0.62093911,
-0.41125053
],
[
-0.05094758,
1.08912... | [
[
0.0516444106260173,
-0.001955408922666512,
0.00016126999773032765
],
[
-0.001955408922666512,
0.0386145408981866,
0.003162769525041368
],
[
0.00016126999773032765,
0.003162769525041368,
0.03405496183857435
]
] | true | null | null | null | null | null | 2.507948 | 0.87016 | null | CO_2023878450075030071356259 | 2023878450075030071356259075371070327561489893420784672478811138189434342704354397894048711303809053759417278786432402901082058593080447076546318426185466 | 10897622550313674074964838947472691217675722381366658168109874959544156078377537950371255882730226757554089185237369122408432842227188278767661518167662358 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04379959,
1.50545263,
8.30642824
],
[
1.18764297,
10.35090681,
6.24355715
],
[
2.11543442,
5.68034013,
3.97540627
],
[
2.1347069,
7.2088092,
0.7750291
],
[
11.18275668,
5.0540516,
10.1282919
],
[
9.14831586,
8.42543849,
... | [
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_775"
] | 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_3408016476888213219251468 | 3408016476888213219251468434161698090291619210254389347484224844079351259271319021863674313738203134787307780865506198863826979387222467155352583039070535 | 2025-04-16T18:35:23 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.840855 | [
[
-0.6424841,
-0.95196207,
0.8421088
],
[
0.00205585,
1.05403637,
-0.42701396
],
[
0.89556245,
1.02178553,
0.03927278
],
[
-0.01914223,
0.62962689,
0.32516954
],
[
0.19285331,
-0.9056386,
-0.03827208
],
[
0.78171594,
1.34664359,... | [
[
0.020502425952013993,
-0.008713089948241493,
0.002098515298719805
],
[
-0.008713089948241493,
0.013249998005463346,
0.009981841160567259
],
[
0.002098515298719805,
0.009981841160567259,
0.024775999533796222
]
] | true | null | null | null | null | null | 2.972287 | 1.008413 | null | CO_1127121057879006957081242 | 11271210578790069570812424760708515843914860006482468967699913584205532634248936825196140481927575819589640121739935548457809749249969477876336570586909150 | 10197053347255841284776798762949083837129963098566800802069456715054031797080057395206652359512173632470824744283378822853636332535039309182379137278485341 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.15368672,
1.65949295,
8.80873522
],
[
1.12731266,
10.43692836,
6.49624512
],
[
1.80295056,
5.6784601,
4.16084531
],
[
2.16241728,
6.98131442,
1.02514277
],
[
10.66611645,
5.39256364,
10.33001818
],
[
9.10774122,
8.56982852,
... | [
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_5494"
] | 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_3410240453315929835813760 | 3410240453315929835813760759067166894902999601913590336223591276530316357262100008418180764094488332387986834730570220455897411253914753435985879637790185 | 2025-04-16T20:35:19 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.615495 | [
[
0.02363125,
-0.59561845,
0.30662563
],
[
-0.11279471,
0.6783283,
0.35305701
],
[
-0.46431764,
0.31061979,
-0.73361631
],
[
-1.14554047,
-0.11161772,
0.5800061
],
[
1.63867633,
-1.01383057,
1.49065925
],
[
0.77063818,
-0.049862... | [
[
0.02772305501987762,
-0.0034275190816715232,
-0.0018399376459057616
],
[
-0.0034275190816715232,
0.025707979573084534,
0.007046550001686306
],
[
-0.0018399376459057616,
0.007046550001686306,
0.02991982763177766
]
] | true | null | null | null | null | null | 2.776571 | 0.965968 | null | CO_2241174055390305557175487 | 2241174055390305557175487611427054239838201620877675837936604469068866609895757105257943445037451249731228028448230733819624114779278946425810807974018434 | 11871187596608930760338533706124505321268316635119951034825723192490427175080274473666493998258392709846360076451191291496403362845159171104202070928692493 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23977978,
1.51058741,
8.5357754
],
[
1.07098349,
10.28963388,
6.49326205
],
[
2.05385729,
5.53493689,
4.09670385
],
[
2.27600056,
7.01486609,
0.94248214
],
[
10.6539859,
5.28944637,
10.07965017
],
[
9.23529441,
8.59208588,
... | [
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_3597"
] | 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_3413396699247141236817964 | 3413396699247141236817964303057200081112776518266231225678244104998366998377160213588064774256338753055767521649155327149105811832015291120393634952622860 | 2025-04-16T18:01:59 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.749119 | [
[
1.49113309,
0.46353472,
0.22331586
],
[
-0.12044583,
-0.49073815,
-0.2806861
],
[
0.95268303,
-0.48359843,
-0.16374825
],
[
0.0641182,
0.62062072,
-0.68990783
],
[
-0.44329368,
-0.02888234,
1.10240708
],
[
-0.13293828,
1.39096... | [
[
0.04538177779282199,
-0.0045029408782645,
0.0012015518919747804
],
[
-0.0045029408782645,
0.035240080604726304,
0.0075855303480408896
],
[
0.0012015518919747804,
0.0075855303480408896,
0.027604563252156527
]
] | true | null | null | null | null | null | 2.650315 | 0.940177 | null | CO_5272131725519179091327950 | 5272131725519179091327950065498350769090204401350127038499818297445262780924897827527337423264896818730365147128390923745680942844090740551434808045869446 | 5416122600414073267142503459849101280005398542193142176390016077734353353648672365949743490249866332165346594333787234013683462107664465001205754408377766 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.06905104,
1.38436454,
8.40073248
],
[
1.14877083,
10.41419629,
6.35434238
],
[
1.84297243,
5.62935386,
4.09155015
],
[
2.28762072,
7.02359449,
0.98411235
],
[
0.00036855,
4.94743985,
10.24022809
],
[
9.33588417,
8.49936177,... | [
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_2728"
] | 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_3412003017845683616604454 | 3412003017845683616604454794428998210398197725924894924299726832929473574607368162092047430308163117184723140984424546614708416751477660173656984792728693 | 2025-04-16T15:45:01 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.554941 | [
[
0.40164547,
-0.34783936,
0.23121383
],
[
0.31037403,
-0.74814075,
0.63588381
],
[
0.0521309,
-0.18621742,
-0.38710781
],
[
0.15486087,
-0.5661457,
0.20975187
],
[
0.73156843,
0.16516232,
1.46966965
],
[
-0.3663006,
-0.07296533... | [
[
0.03153277943524964,
-0.0003103426261155439,
-0.0005811909111088185
],
[
-0.0003103426261155439,
0.03413641798910464,
0.007154208675368533
],
[
-0.0005811909111088185,
0.007154208675368533,
0.03611893057776917
]
] | true | null | null | null | null | null | 2.081739 | 0.915478 | null | CO_8073383692469490158129940 | 807338369246949015812994076863166970630143453968449615359065730438473780293453010675037923738200903350576009696925828473555905723759667218674706730733248 | 8077629255863614658543301297604909111331064918433827422325761688008812656241483018819729670174237945654769432282200718003100451673473282791871025850749206 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24533443,
1.54896276,
8.5356808
],
[
1.04304312,
10.33647546,
6.46597075
],
[
2.06005546,
5.52728344,
4.09148217
],
[
2.27460725,
7.00370263,
0.99354896
],
[
10.723514,
5.30274341,
10.07748588
],
[
9.23739978,
8.57430834,
... | [
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_3575"
] | 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_3412363016903691345154478 | 3412363016903691345154478017174027390222650089667495195583264055578731684830644979797687702333833580789981631417450438490720074423156623432341233218568017 | 2025-04-16T15:23:03 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.918861 | [
[
-0.14184955,
0.14947018,
-0.39712083
],
[
0.38268115,
-0.43257391,
-0.70215099
],
[
-0.48794516,
0.46190012,
0.44165091
],
[
-0.0523489,
0.22554502,
0.72192214
],
[
0.40709412,
0.39128759,
0.07582345
],
[
-1.10437827,
-0.20130... | [
[
0.029378206627742102,
-0.0022980424019429057,
0.004940538132461058
],
[
-0.0022980424019429057,
0.02087716461203776,
0.006933199265168057
],
[
0.004940538132461058,
0.006933199265168057,
0.029461464034115557
]
] | true | null | null | null | null | null | 2.044101 | 0.904042 | null | CO_4343606281969467352037100 | 4343606281969467352037100412938531833356480788102482750985143531795819926242244757994762432029118856748672082685368907652891128305977538871568149970897252 | 41527901436841126287387722698394499463140725396776870554453302310395235226623017421900062324949421102592442943920313790554689756710372262102167670859238 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.15737324,
1.59500922,
8.8912829
],
[
1.04645819,
10.45837259,
6.29791056
],
[
1.91672746,
5.6187869,
4.06841079
],
[
2.23582926,
6.99001438,
0.87847595
],
[
10.76666271,
5.3078357,
10.31577195
],
[
9.15566103,
8.63344542,
... | [
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_5591"
] | 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_3412485353819072021685797 | 3412485353819072021685797664929379242329528615248862177406659118013108099236287197806690074757299189626604047862163609293637895264839340739027937122266138 | 2025-04-16T17:21:42 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.858078 | [
[
0.56133854,
-0.64129731,
0.01740885
],
[
0.48681836,
-0.76251764,
0.73541828
],
[
0.08530395,
0.77129023,
0.12600019
],
[
-0.28488078,
0.22966346,
-0.1879248
],
[
-0.05308005,
1.00704575,
0.08650405
],
[
-0.28663868,
0.8828872... | [
[
0.02233050635961446,
-0.0011822118456916633,
0.0034852858839069635
],
[
-0.0011822118456916633,
0.021220335173174436,
0.005727713050398794
],
[
0.0034852858839069635,
0.005727713050398794,
0.026184960088265447
]
] | true | null | null | null | null | null | 2.278127 | 0.933792 | null | CO_9863557871791453128156692 | 9863557871791453128156692468463677881664287882462419814399308079031545515964860074296251056981305841080234709609180958565560094792221379406724449457565244 | 4422573759227067752060419089757809290083118641548414034592908118359189440661779259147396798176807162682532983832019549879517064732020160006896328178537579 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30267522,
1.56546175,
8.7107201
],
[
1.06179126,
10.40803959,
6.37822677
],
[
1.95954308,
5.66631686,
4.00810189
],
[
2.35976526,
7.01089746,
0.94122297
],
[
10.86748665,
5.26522707,
10.24197012
],
[
9.19783268,
8.58449734,... | [
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_5208"
] | 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_3418018027222128344422403 | 3418018027222128344422403187038256247660924828901965168486820416319022251859606831861920341299133326578197347097241003750145993725329103293422711574089992 | 2025-04-16T21:09:01 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.738782 | [
[
-0.43699216,
-0.90553684,
1.49095805
],
[
-0.24514793,
-0.32398586,
0.9451473
],
[
0.03903334,
-0.53463886,
0.77829165
],
[
-0.16476338,
0.90288478,
-0.63538602
],
[
0.52867697,
-2.70037753,
1.12635262
],
[
0.24530298,
-0.4578... | [
[
0.022993157010121317,
-0.007843209941314357,
-0.0011892426872691514
],
[
-0.007843209941314357,
0.025890895823512446,
0.007596750097328596
],
[
-0.0011892426872691514,
0.007596750097328596,
0.02606925957335752
]
] | true | null | null | null | null | null | 2.973249 | 0.98733 | null | CO_1881457821222145295335252 | 1881457821222145295335252060165827590888847057000971254373538793109317415554674403285250195527687328527504326156902156907413702703080702452975020527154001 | 1074367606166824839422337238994444510580393356714315844305945724293059443475476014148826826472472391412111819483197422642090893931458028225713385060836629 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.19139056,
1.65107294,
8.88540399
],
[
1.02265185,
10.39935651,
6.32851576
],
[
1.94640987,
5.66022598,
4.11244717
],
[
2.27472757,
6.99247686,
1.14525844
],
[
11.01379874,
5.45547357,
10.23850045
],
[
9.08523575,
8.68465443,... | [
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_5714"
] | 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_3429918291989805816553841 | 3429918291989805816553841356796822974609234775938496973776435215325089903810238820037599286318367246637617910963534033967210113730821516376668929927840367 | 2025-04-16T16:29:32 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.883059 | [
[
-0.0084227,
-0.45188706,
0.08418526
],
[
-0.64346724,
0.33763151,
0.88623088
],
[
-0.21588394,
0.24093812,
-1.01019514
],
[
-0.5174995,
-0.56187326,
0.29188746
],
[
1.06610091,
-0.39063846,
1.45305223
],
[
-0.11204331,
0.06935... | [
[
0.03056114384289985,
-0.0014020523835120988,
-0.0016895754093879736
],
[
-0.0014020523835120988,
0.029680284490892005,
0.007745906505490808
],
[
-0.0016895754093879736,
0.007745906505490808,
0.03314573655648739
]
] | true | null | null | null | null | null | 2.612836 | 0.859943 | null | CO_1018500901389151769686489 | 10185009013891517696864891115816622891626213744590214208765522305239952344095639441312486847308605524528695056890303061503635499213552110645512988929163863 | 10955779999814588768601234055364439852289755452842534211903012425998648209923323833787299849347918763961063463906675712123828139681420263275074911302579960 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24223172,
1.52994894,
8.53534488
],
[
1.05958109,
10.31071501,
6.47781364
],
[
2.057392,
5.53072763,
4.09722909
],
[
2.2769289,
7.01139823,
0.96528048
],
[
10.6829465,
5.29683448,
10.0738917
],
[
9.23660682,
8.58364581,
... | [
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_3587"
] | 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_3432469974316130887409718 | 3432469974316130887409718671294990588086544286701178562823553535310508087518194284518449275263358503767674744436027756128459869910673364142793837992712667 | 2025-04-16T20:41:25 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.806547 | [
[
-0.74183568,
-1.07075675,
0.21247463
],
[
-0.22120233,
0.10939166,
1.20461174
],
[
-0.72245495,
-0.59475952,
-0.72822397
],
[
1.17550709,
-1.17832344,
0.23584829
],
[
0.0861639,
0.00354397,
-0.12538242
],
[
-0.36894978,
-0.493... | [
[
0.042183481429315335,
0.002114793460354056,
0.00577638149867578
],
[
0.002114793460354056,
0.048815357024088714,
0.0033285702966612657
],
[
0.00577638149867578,
0.0033285702966612657,
0.03941367030962483
]
] | true | null | null | null | null | null | 2.224808 | 0.930328 | null | CO_7826487514214101598508007 | 7826487514214101598508007054143521852389370347526737849800116211586984110952615911425643049473802121492032602354233111585366092732588285886418342992240258 | 13267761048051092205538722347414944873575341243271191301929940303806806462469864876875212947620411856631191276504335631666200527026720248105631918522845756 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.03321031,
1.50088694,
8.32103328
],
[
1.1034251,
10.30087291,
6.20646874
],
[
2.06537186,
5.63635235,
3.98327193
],
[
2.03042427,
7.24707464,
0.81883685
],
[
11.09810918,
5.04884805,
10.17353963
],
[
9.24436711,
8.64282267,
... | [
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_271"
] | 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_3434280082474485468218249 | 3434280082474485468218249388123742502519037950286993010136831992859340854183714906242435962621458658069467154660544051835942894907974447698299297478997402 | 2025-04-16T21:37:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.35359 | [
[
-1.02924556,
0.74905458,
1.05082582
],
[
-1.2023146,
0.71515643,
1.31350049
],
[
-1.33898403,
-0.47566489,
-0.66262871
],
[
-2.06110595,
0.66982226,
0.56984025
],
[
-0.19998425,
-0.61230285,
-0.32133167
],
[
0.52926,
-1.015448... | [
[
0.04520115016023582,
-0.001212942533782353,
-0.003909062601895133
],
[
-0.001212942533782353,
0.03441877091706967,
0.006165974338751256
],
[
-0.003909062601895133,
0.006165974338751256,
0.03667177990068447
]
] | true | null | null | null | null | null | 2.240879 | 0.942313 | null | CO_3294969316804935260080837 | 3294969316804935260080837486648774176938160077598378509808992343880739574307616931793245235000256390559385915291822012305472725291555433006274936738671211 | 9583863658818207800223883325858236666913589846302653555914183891338177845940022269902906415665324608285996141197457212749831360753595517441744559525289500 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.26376002,
1.35100071,
8.34618352
],
[
1.05200264,
10.26074545,
6.37883755
],
[
2.01731768,
5.69418835,
4.12321126
],
[
2.34792452,
7.05319237,
0.9649117
],
[
11.22113417,
5.08777945,
10.15933555
],
[
9.21452111,
8.57859963,... | [
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_1704"
] | 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_3439223374427148074117364 | 3439223374427148074117364823579717253439711742907232420496276655045980974215694943886358880742043653714072226579811922303267600106007119464773228184325069 | 2025-04-16T17:32:52 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.296277 | [
[
0.04459695,
-0.6084646,
0.04380206
],
[
-0.97097973,
-0.05075878,
0.95643846
],
[
-0.50077398,
-1.47916484,
0.2930342
],
[
1.04658322,
0.2616473,
-0.21310359
],
[
0.55275816,
-0.37986082,
0.29701455
],
[
-0.88416027,
2.0397047... | [
[
0.041190476857069364,
-0.0013752103490936175,
-0.001974065455043744
],
[
-0.0013752103490936175,
0.024782434947886116,
0.00651296929098218
],
[
-0.001974065455043744,
0.00651296929098218,
0.029658965374412236
]
] | true | null | null | null | null | null | 2.261875 | 1.003629 | null | CO_1289151887394721665719736 | 12891518873947216657197360905355471662687324097007183170364095141245088367230777415073755031493569814433829155286677579226051207126391065486987906712335497 | 57761765491609790417821074559673353500042207623018385464465671652879177693612352921727865209620480365309736687404304063241430254234528237310168600102837 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.16810825,
1.43320239,
8.39395695
],
[
0.99932057,
10.33267507,
6.37937445
],
[
2.09796788,
5.61734964,
3.9025755
],
[
2.24813213,
7.10628752,
0.9269125
],
[
11.14349276,
4.98521812,
10.09034413
],
[
9.26970237,
8.44192537,
... | [
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_3028"
] | 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_3443045877390986661884256 | 3443045877390986661884256854317035164958968845841779701168647789211142826215002873351350156303327901315379797097632374976422795434934395729303800547051472 | 2025-04-16T15:42:34 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.364331 | [
[
0.44442718,
0.27946261,
0.66638382
],
[
-0.38818315,
0.12949712,
-0.12628556
],
[
0.46153386,
0.1015575,
-0.79683829
],
[
-0.63562938,
-0.16722116,
0.11763493
],
[
-0.72208802,
0.35861761,
0.77455159
],
[
1.86060423,
-0.444650... | [
[
0.038013923034021596,
-0.0027850657300016943,
0.0008745509339041281
],
[
-0.0027850657300016943,
0.033862823165469576,
0.006356955211913176
],
[
0.0008745509339041281,
0.006356955211913176,
0.03124412141590526
]
] | true | null | null | null | null | null | 2.518728 | 0.914345 | null | CO_6748213841669680665150921 | 6748213841669680665150921425996019704359264526290744339913740606071794286899275598073034418516466012396394309086184943444981710316835761534845296637288082 | 5796811245331119819618394712550786782814205506151856182871252373872597067217719800716594057511160760660436156953833229004609310347540891819358515078965294 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24722715,
1.42233146,
8.4495173
],
[
1.0357223,
10.25501009,
6.46269685
],
[
1.72876772,
5.6805683,
4.17458749
],
[
2.31828596,
7.08323109,
1.03331341
],
[
0.05728844,
5.02754544,
10.17095502
],
[
9.15305977,
8.58933959,
... | [
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_3267"
] | 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_3424060577756036656308100 | 3424060577756036656308100111939882642136369265029678398152347047611324267329300130720702097570639594738355874032951662342997961520683321766751031822670967 | 2025-04-17T18:37:27 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.560366 | [
[
0.59083364,
1.45604604,
0.62025479
],
[
1.11210477,
0.89306923,
-2.43193736
],
[
-1.14000388,
0.30976986,
1.78257034
],
[
1.81907749,
0.03966868,
0.51212664
],
[
-0.50182073,
0.22011487,
-0.92868003
],
[
-0.53223857,
0.0086535... | [
[
0.04880746899861391,
-0.0006840088263507383,
-0.0030394103039454363
],
[
-0.0006840088263507383,
0.030819932777039313,
0.008929129188551446
],
[
-0.0030394103039454363,
0.008929129188551446,
0.02922157782243929
]
] | true | null | null | null | null | null | 2.819338 | 0.975259 | null | CO_2545468170745334368338254 | 2545468170745334368338254877615726897592336995600465672436912649286469689836282706228855117846206521680971912768435142892184365520022532828651666485338652 | 8263732253827097295159859842831026826690290023473185710395201051759629285348463194384513939769792487956597435579794338287117757718051678978223275203720327 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.07447483,
1.30551959,
8.31862167
],
[
1.01168111,
10.20461104,
6.44082073
],
[
2.01753237,
5.56597035,
3.93048234
],
[
2.17833756,
7.16610359,
0.87504355
],
[
11.2856554,
4.95252738,
10.20469386
],
[
9.32667211,
8.46711991,... | [
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_2650"
] | 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_3419159394592945349846584 | 3419159394592945349846584996542535627562916149496153545507960273138175728619989345756225306650370980250070055162436243920175489958898690694221386953014793 | 2025-04-16T16:05:10 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.215262 | [
[
-0.85113408,
1.474505,
0.21806468
],
[
-0.30480507,
0.07360943,
-0.5942716
],
[
0.42081511,
0.99395988,
0.31018338
],
[
0.44307208,
-0.81617489,
-0.53065122
],
[
0.1374552,
0.07294428,
-0.90673349
],
[
-0.47142462,
-1.35898265... | [
[
0.02686796971766173,
-0.004920098350994488,
0.0006999619489142406
],
[
-0.004920098350994488,
0.020418165822233422,
0.01109263841406317
],
[
0.0006999619489142406,
0.01109263841406317,
0.03163668733019625
]
] | true | null | null | null | null | null | 2.571704 | 1.121539 | null | CO_1248804734018719264507843 | 12488047340187192645078437520589352609408089243920630253990940056556423294611450512294177546204567556530546797549320150888141078978677069177913419714533308 | 11221878443079866853063526070879823905344640400594387200318492403908005831765915852035875518957314943866147215343719693611006625220800656123401312849815098 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01807075,
1.42962485,
8.49695345
],
[
1.06669571,
10.31124931,
6.40786941
],
[
1.90426405,
5.57819097,
4.17154539
],
[
2.16677893,
7.03753323,
1.0924377
],
[
10.84117547,
5.33090131,
10.24781051
],
[
9.22336224,
8.74890386,
... | [
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_5032"
] | 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_3419460411343397769050315 | 3419460411343397769050315689644454505987223078841514145124477256789129571732871634276948162585744703845372789900571325493316301608337830191466188375128732 | 2025-04-16T21:38:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.712563 | [
[
-0.50700156,
-0.36695861,
-0.93493948
],
[
-1.76432117,
0.29406511,
0.63827665
],
[
0.15383188,
0.45591138,
1.21546381
],
[
1.34618873,
0.05439183,
-0.52022427
],
[
0.0355709,
0.56134972,
-0.34385335
],
[
-0.56325108,
0.294990... | [
[
0.017685959738852782,
-0.005004722117338239,
0.0013174948957537555
],
[
-0.005004722117338239,
0.010450771620696464,
0.010897102587405325
],
[
0.0013174948957537555,
0.010897102587405325,
0.014840911065177867
]
] | true | null | null | null | null | null | 2.39514 | 1.017816 | null | CO_6968607910968334254362336 | 6968607910968334254362336160303518621923200419600432995835798279076353498125274624296512708972824458726042343378120193697151837492927389551143395590084148 | 12013945511451668094766533314500363414425238221908068127001754696142067919607566439370008353485386060869696580162589433919117789083656268654735591256392966 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.38880312,
1.6796557,
9.18558396
],
[
1.2094876,
10.42117371,
6.34448057
],
[
1.80416339,
5.65888139,
4.08084939
],
[
2.11629909,
7.09642118,
1.10841712
],
[
10.78488686,
5.3265298,
10.34731455
],
[
9.22147995,
8.6381703,
... | [
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_4665"
] | 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_3422020128130796523804683 | 3422020128130796523804683675561877025045169381421290979958043384274705789926022869292920276847874182661568204838331799500745414861071977251715553893262600 | 2025-04-16T18:32:26 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.440769 | [
[
0.30193759,
-0.5471421,
-0.06867972
],
[
-1.8652751,
1.98691192,
0.75022
],
[
-0.38718474,
-0.10791604,
0.09471069
],
[
0.38479529,
-0.32123215,
0.33117977
],
[
0.38473311,
0.33518141,
-1.39497202
],
[
0.8388691,
-0.06584627,
... | [
[
0.0580274081040941,
0.001883719217231509,
-0.0035911315864333953
],
[
0.001883719217231509,
0.042041260792063606,
0.003218927721854322
],
[
-0.0035911315864333953,
0.003218927721854322,
0.03710122511981171
]
] | true | null | null | null | null | null | 2.826641 | 0.920309 | null | CO_1003530316769048222333529 | 1003530316769048222333529679253881206289125351540551678969701320671454978477272793083770666721601427926591752242423486891323785529869666296760291956752662 | 11116244354237897453392254645196629677413714654703521108674182016199688433317040192205193418557258648573350310290727807126981658893153361181735330775886177 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25439456,
1.44112265,
8.33819709
],
[
1.08337009,
10.20111485,
6.3403991
],
[
2.04323539,
5.68165311,
3.99001958
],
[
2.21857605,
7.11459072,
0.76321725
],
[
11.28766356,
5.10999047,
10.28332185
],
[
9.1295429,
8.4211694,
... | [
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_1082"
] | 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_3428244017916523694434198 | 3428244017916523694434198021634670473855598535512274259221098145744433343520020403100692090451556441651252857814552587112926368020415980514953507128978277 | 2025-04-16T18:14:35 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.020188 | [
[
0.83684313,
-0.63207069,
-0.5842677
],
[
-0.11328269,
0.59389864,
-0.9047495
],
[
0.27292114,
-0.52891773,
-1.21968519
],
[
0.03204047,
-0.66444759,
-0.22465759
],
[
-0.50455971,
-1.90716305,
0.30708272
],
[
-0.05993742,
-0.00... | [
[
0.03246563080169495,
-0.007258483084214033,
0.006435459790226894
],
[
-0.007258483084214033,
0.02827553447720363,
0.003795272706553278
],
[
0.006435459790226894,
0.003795272706553278,
0.027111211289745966
]
] | true | null | null | null | null | null | 2.631591 | 0.926422 | null | CO_4571047816737576003035334 | 4571047816737576003035334298108901592604986161072475973814402905289062674049298861716631194159205657475018723875424951729214452562626378834244541893879176 | 8692486231004357028764059328960072070605041879732087753031735659009479421162888205530927313364161671644934203434333561886247743994208426718700306542595945 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2417697,
1.60759284,
8.67565389
],
[
1.13974129,
10.34969931,
6.46534751
],
[
1.86352231,
5.63624653,
4.21478383
],
[
2.32750436,
7.05234957,
0.99793349
],
[
10.93402579,
5.41847896,
10.21328846
],
[
9.20342823,
8.68206143,... | [
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_4220"
] | 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_3423875102720118613023779 | 3423875102720118613023779114301655983857887389592778638934491225156084179983657472541745120414077415050949501233504218279520378547809960619650154680718523 | 2025-04-16T17:39:34 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.090351 | [
[
-0.36357403,
-0.40636763,
-0.52722009
],
[
-0.43367222,
-0.35108984,
0.65804145
],
[
-0.58368875,
0.47781125,
-1.01799363
],
[
1.00946052,
0.79148513,
-0.32852889
],
[
0.6944076,
0.4672453,
-0.62002023
],
[
0.68020356,
1.34116... | [
[
0.03286013498543743,
-0.0042314963044553745,
-0.0008646431935252466
],
[
-0.0042314963044553745,
0.02436812353466093,
0.006588455600312803
],
[
-0.0008646431935252466,
0.006588455600312803,
0.03279291371369885
]
] | true | null | null | null | null | null | 2.176707 | 0.957257 | null | CO_7106833355513663278702642 | 7106833355513663278702642189006862072094080662623951772011376722080717719676282039563561797733931757046918322402569943722872540348429293233109748546581799 | 2839570478569771094543371715324584134618406701496440738455970558132926316547104651823163168854382445867971891733780593371252298327807634085854813952449057 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25545138,
1.46012514,
8.46365137
],
[
0.95865383,
10.34295947,
6.42118514
],
[
1.95142274,
5.74997438,
4.18655251
],
[
2.31819362,
7.03205766,
1.03983946
],
[
11.29768942,
5.03803626,
10.23564801
],
[
9.10252555,
8.43049362... | [
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_3342"
] | 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_3447572303604582890655043 | 3447572303604582890655043210222037161025174560993436284163858881496314555648928524990791337041025628742096242416198711944916624281085372748538992882965551 | 2025-04-16T18:52:57 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.313332 | [
[
-0.66053258,
-0.27361712,
-0.04367873
],
[
0.0345988,
-1.30457583,
-0.71754218
],
[
-0.6537749,
0.24173673,
0.58857878
],
[
0.17851613,
-0.17539305,
-0.6555975
],
[
-0.01949534,
0.16567591,
0.25546119
],
[
-0.09801685,
0.15226... | [
[
0.05351555470656385,
-0.002447166628884066,
-0.001011854822341944
],
[
-0.002447166628884066,
0.04118180115938439,
0.005133925594228719
],
[
-0.001011854822341944,
0.005133925594228719,
0.03583617477287308
]
] | true | null | null | null | null | null | 2.149662 | 0.936163 | null | CO_3958383883394535102887564 | 3958383883394535102887564230595574123964694361816121895459796295864833361366452007615292855912634398697314399721427385579801343014954982524190917216047591 | 9738742015369893168557592983012795789828246742494106455963604011567561217186526056487173867733348589888640527710223288090974312170222663516792001065234574 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.05405873,
1.50404018,
8.31179845
],
[
1.18686192,
10.38850552,
6.25678441
],
[
2.12264772,
5.66597969,
3.99367937
],
[
2.13351423,
7.20277961,
0.78310311
],
[
11.16953815,
5.04557857,
10.12129409
],
[
9.15835554,
8.46122673,... | [
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_789"
] | 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_3446384477458326383540447 | 3446384477458326383540447094563308568088798242049927868947795182991193208790275471436013239685582612749922778399086313939859248741963737896361604662331082 | 2025-04-16T16:57:14 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.592772 | [
[
-0.63599606,
0.89772131,
0.18883859
],
[
-0.22522932,
-1.45414765,
0.99445977
],
[
0.64957877,
1.4261123,
-0.36418258
],
[
-0.03340408,
-0.2518421,
0.39539568
],
[
-0.26666465,
0.18155037,
0.94012838
],
[
-0.02946167,
0.234926... | [
[
0.03850139448995261,
0.00269482388142959,
0.003761326080885477
],
[
0.00269482388142959,
0.03507581756619276,
0.005544384323598788
],
[
0.003761326080885477,
0.005544384323598788,
0.034482977939357035
]
] | true | null | null | null | null | null | 2.631787 | 0.905266 | null | CO_1225683885530919066477132 | 12256838855309190664771325949137836769105684596518970044788771375020553568139923488977779644844461115554318447754335516468209893041698570612226126417899123 | 7589606068795206062178003801416271812507842315628922606579651088335589985753039345910151383405380601857780258160160004553733454137948416640814190466445218 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04387437,
1.41731462,
8.27766489
],
[
1.07338944,
10.39694547,
6.22256316
],
[
1.97148794,
5.57573461,
3.95978826
],
[
2.17293994,
7.26690793,
0.75643629
],
[
11.18275056,
4.99636821,
10.10133368
],
[
9.12361789,
8.57321266,... | [
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_197"
] | 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_3444659827169316378049969 | 3444659827169316378049969255386415746782643255768084797310800556096247247915180248821949721021180927156587323742965445460917839382494989756667785523625944 | 2025-04-16T20:38:45 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.297876 | [
[
-0.13916738,
0.72826522,
0.81772856
],
[
1.2130884,
0.74524381,
-1.35123533
],
[
0.3302069,
-0.07671919,
0.31843414
],
[
-0.68696861,
-0.05126009,
1.92403058
],
[
0.03741613,
-0.79479302,
0.27008479
],
[
0.4489357,
-0.15267515... | [
[
0.03851981677849234,
-0.000002294915524459512,
0.0054965068992223805
],
[
-0.000002294915524459512,
0.03872160669715847,
0.009047824778994554
],
[
0.0054965068992223805,
0.009047824778994554,
0.027154274382231707
]
] | true | null | null | null | null | null | 2.657962 | 1.002875 | null | CO_1084237961421064446784446 | 10842379614210644467844460500281729730232354556052997930779100616982537439181884066816228212173471952134503209773259872411824431420320904444936658673514542 | 6124832268232914654093398104887614574415668616395140102078964492023764499254182990372285625599156011382745061731723309520819428091770747836198173771539155 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23655165,
1.40520537,
8.29077794
],
[
1.12592003,
10.22219462,
6.44863155
],
[
1.9797567,
5.6715544,
3.99648785
],
[
2.1842738,
7.16499216,
0.77470145
],
[
11.13026607,
5.15675228,
10.15123628
],
[
9.33399179,
8.52593115,
... | [
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_373"
] | 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_3450634429652436188199973 | 3450634429652436188199973357173949948891244539520103619606092979539700565207274060448139181010959967805072918330229566709783918177732519923285597608481600 | 2025-04-16T17:54:22 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.114208 | [
[
-0.3644309,
0.27747543,
-0.7525539
],
[
0.19230955,
-0.03356121,
-0.56909301
],
[
0.4123254,
0.47030758,
-1.80692965
],
[
-0.94340761,
-0.67215884,
1.36348761
],
[
-0.19258521,
0.1596726,
0.09982038
],
[
-0.20903073,
-0.255637... | [
[
0.05613032924865409,
-0.0009008239236940937,
0.0012440529053561885
],
[
-0.0009008239236940937,
0.038183792476919914,
0.0067356003263931786
],
[
0.0012440529053561885,
0.0067356003263931786,
0.04257100872308522
]
] | true | null | null | null | null | null | 2.72139 | 0.902016 | null | CO_3318413668106623215304376 | 3318413668106623215304376600639089547399575899220224786449954098718629782863298099949970626824403899794153305229872403969952758046191628895709994905108323 | 10329483556270113769308390248923478698106081376438906084295289835421380588077864876689314104165509591999673902978719821870328966006268743453909214581615956 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.21099887,
1.39412019,
8.36378772
],
[
0.91238292,
10.25695572,
6.35881642
],
[
2.05389649,
5.59119253,
4.02087958
],
[
2.28350696,
7.21852519,
0.88688157
],
[
11.15808715,
5.06683995,
10.19174951
],
[
9.176112,
8.50148164,
... | [
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_2575"
] | 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_3449461422138682051484421 | 3449461422138682051484421007389092231134000932586320158903727329830959593956198996851895856254420005273182270188851635093511167760897184775580842036513875 | 2025-04-16T20:11:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -954.03506 | [
[
-0.06682143,
0.33795606,
-0.31217388
],
[
0.39749371,
0.80339496,
-1.06057615
],
[
0.70638686,
1.77933361,
-0.7998859
],
[
0.49999304,
0.89341002,
1.58444242
],
[
-1.41835726,
0.04860179,
-1.2882937
],
[
0.19321292,
0.65775448... | [
[
0.022735631251323277,
-0.006388970028091425,
0.005603005413671307
],
[
-0.006388970028091425,
0.01818381979975026,
0.004086399467451273
],
[
0.005603005413671307,
0.004086399467451273,
0.018354386394251895
]
] | true | null | null | null | null | null | 2.28433 | 0.963186 | null | CO_1141278440977011001364830 | 11412784409770110013648306214866281035069048140032603763843014555673672104587003449688624100762350226374029426951277346739427463390620362778384173801128768 | 8395275138033474553720804356894214753043648585379045585713857507780767014262861098441132068449232855614971701692962313406210677113263353909874442483508206 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0735255,
1.59628051,
8.9172031
],
[
1.03517078,
10.42396112,
6.50665063
],
[
1.98042084,
5.58595556,
4.16528729
],
[
2.33110784,
7.01233881,
0.99857123
],
[
11.05415642,
5.35562046,
10.26993882
],
[
9.15601814,
8.58365533,
... | [
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_5795"
] | 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_3467789362578493712148610 | 3467789362578493712148610572911019071992628477858814848476836368380577074280125391227795091382209472556744524604704792742384095434011479527505085955363006 | 2025-04-16T19:03:50 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.836939 | [
[
0.14167943,
0.08152688,
0.04065403
],
[
0.11944127,
-1.49213629,
-0.5537285
],
[
-0.47268362,
0.93455216,
-1.19757492
],
[
-0.0652064,
0.11769552,
-1.71616836
],
[
0.32494581,
1.05209497,
-0.01913
],
[
0.38505537,
-0.1045149,
... | [
[
0.042986647262154336,
0.003059610080661589,
-0.001994664394993024
],
[
0.003059610080661589,
0.035533329316447856,
0.005608941731725462
],
[
-0.001994664394993024,
0.005608941731725462,
0.02852407344277733
]
] | true | null | null | null | null | null | 2.430476 | 0.914074 | null | CO_3578864535960965423115789 | 3578864535960965423115789863714540860550542601400995867195147484176589280303360093217058942446498335993000262767385756664037100560265296015768835437197866 | 5311018981032522149703077530656346693145535065345871355270000917054093689218675722128064221846719800188000869024411544812043250907975187098324923603454513 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.3193709,
1.42586458,
8.33070588
],
[
1.16930542,
10.35548758,
6.39271432
],
[
1.98152887,
5.60177955,
4.16507735
],
[
2.21019671,
7.17691832,
0.98539666
],
[
11.21709292,
5.03771314,
10.20640677
],
[
9.2384106,
8.43927368,
... | [
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_488"
] | 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_3470629847647569200338114 | 3470629847647569200338114422179663124715923060262113008048001843575704803072148935752794073887433454586468900435718291806783394926097188003455709058999094 | 2025-04-16T20:14:53 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.237767 | [
[
0.7481867,
0.7151916,
-1.08397215
],
[
0.03149477,
1.07741318,
-0.49412638
],
[
0.00209249,
0.78257003,
-0.88309275
],
[
-0.1881366,
-0.15679081,
-0.05926233
],
[
-0.32739775,
-0.01995247,
0.33350421
],
[
0.2190041,
0.94571025... | [
[
0.024508095718182132,
-0.004188751597591656,
0.008311497432380958
],
[
-0.004188751597591656,
0.022893037361689607,
0.004454913982227546
],
[
0.008311497432380958,
0.004454913982227546,
0.0230611050993561
]
] | true | null | null | null | null | null | 2.463451 | 1.033022 | null | CO_1212760487645451023669230 | 12127604876454510236692308223898152163219289956639565839611823349314865874808726205486156631892550236465778428890687261712748181970458502412221694103888110 | 1147706716137234344828166805139915750801513809730112388071894011622342178392216085728136112321302831271051042080303152124775343698013005845804118179669585 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.0514731,
1.56909503,
8.88328842
],
[
1.1384197,
10.33082881,
6.3733426
],
[
1.88778624,
5.67049543,
4.27189587
],
[
2.14519364,
7.05869706,
1.11545799
],
[
10.88882597,
5.29505291,
10.25610612
],
[
9.12147944,
8.59726292,
... | [
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_5351"
] | 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_3475251286614934092305450 | 3475251286614934092305450357209536801722452705436957247143195252301883076490750162794338665738517813596946774487521021134593145916488319238990038702256140 | 2025-04-16T18:32:26 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.937597 | [
[
-1.05060688,
0.30361687,
0.68047082
],
[
0.18040663,
-0.13854773,
-1.34041774
],
[
-0.39244849,
0.18556942,
0.17873904
],
[
-1.3927331,
-0.06387145,
1.35283591
],
[
0.53548215,
1.23581969,
-0.17215257
],
[
0.28285793,
0.166968... | [
[
0.028342708744136986,
-0.0027687180192312545,
0.009162618633562325
],
[
-0.0027687180192312545,
0.022953158517340914,
0.009250345409858574
],
[
0.009162618633562325,
0.009250345409858574,
0.029911529963575916
]
] | true | null | null | null | null | null | 2.722215 | 1.036135 | null | CO_1228585743639701761703135 | 12285857436397017617031352504088895005129252816047952669108606034971281794359446537274135841849495404104249617592867245124582319959006708369732237965547562 | 10510668822963414156222842992774785663668263749879480584385263565094219462845572679320943937010516905677433096882886278699378537042264003002132613231860042 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32149224,
1.5427647,
8.65013634
],
[
1.08551353,
10.3831531,
6.41924281
],
[
1.95074829,
5.66768808,
4.0349357
],
[
2.39112047,
6.98293058,
0.92354128
],
[
10.84486267,
5.28403027,
10.24105231
],
[
9.21314026,
8.57535451,
... | [
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_5185"
] | 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_3475869979513358801674330 | 3475869979513358801674330438107357923925114233221775169815277610033702602871890329600466369605655968228796575754978702616860792157048225816509756029538479 | 2025-04-16T16:34:13 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.032898 | [
[
-0.47938068,
-0.87442725,
0.12196493
],
[
-0.31955235,
-0.18341941,
0.69487198
],
[
0.58849469,
0.07583933,
-0.47108279
],
[
-0.1653971,
0.1912587,
-0.77574993
],
[
-0.2095309,
1.27034521,
0.54331473
],
[
0.12467899,
-0.240926... | [
[
0.041900265918547605,
-0.0030962291832238925,
-0.0011802731455760362
],
[
-0.0030962291832238925,
0.032458448216547586,
0.005950463978958593
],
[
-0.0011802731455760362,
0.005950463978958593,
0.024196444097806673
]
] | true | null | null | null | null | null | 2.280436 | 0.942153 | null | CO_2537939585624796220812977 | 2537939585624796220812977924135961946122021869595723464345060404419551629674041438778861433703537853021015512533514212994442946459272138286169246243403993 | 10884776532976170125517879918927368715406702966185932951382271373255890189073173331747836555294641132928673041726379629981140539050829561753279105494885103 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23134912,
1.41560193,
8.45904352
],
[
1.00743581,
10.29903582,
6.43754275
],
[
1.7168854,
5.65492364,
4.15536634
],
[
2.2815372,
6.99392103,
1.12322836
],
[
0.0324416,
5.01142836,
10.20317117
],
[
9.31222263,
8.59894773,
... | [
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_2237"
] | 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_3465612783772896934121005 | 3465612783772896934121005927313875502735299214630185385021805778201505368043537136576177770880093034610995560679302969960627651491732060798956580036465700 | 2025-04-16T18:07:29 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.194195 | [
[
-0.0573475,
-0.29109482,
1.1649268
],
[
-0.31248368,
0.79827681,
0.65530047
],
[
-0.72428601,
-1.70662071,
-0.98022031
],
[
1.47549857,
-0.50132494,
-0.90681998
],
[
0.94278927,
0.43110102,
-0.46853038
],
[
0.10429376,
1.03035... | [
[
0.04008082056392468,
-0.0056926122074143805,
0.0023735941784627495
],
[
-0.0056926122074143805,
0.028326989665682686,
0.0064333234277587584
],
[
0.0023735941784627495,
0.0064333234277587584,
0.030004757157170475
]
] | true | null | null | null | null | null | 2.716019 | 0.959973 | null | CO_3378693165076543731127244 | 3378693165076543731127244121157052556203888455627107935428622544100513502167267449600072646903362073657154878183858556886592087959607323658261852204304325 | 12516986398050044282118382020270323483917077361454910651949629336223824363837603854551524798804764040830381814764389251425763258246946620853854463121065680 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.25142124,
1.43000077,
8.33676107
],
[
1.04470675,
10.25420762,
6.35878923
],
[
2.01482382,
5.7309464,
4.21164634
],
[
2.29226051,
7.06384057,
0.99425127
],
[
11.2064794,
4.98773441,
10.1901764
],
[
9.24615911,
8.52467482,
... | [
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_1670"
] | 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_3465814093709616609769001 | 3465814093709616609769001452408637888785871960295589276567967273416454453423587191333081345160875279800563280053343799576293199312209515145966304355841543 | 2025-04-16T20:56:38 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.669576 | [
[
0.82953723,
0.27504489,
-0.39586089
],
[
-0.64336584,
0.47256996,
-0.64174774
],
[
1.35343895,
-0.48591746,
-0.65744389
],
[
0.85282297,
-0.04679423,
-1.58077713
],
[
0.42666873,
-0.13785657,
-1.33650245
],
[
-0.83348871,
0.70... | [
[
0.03586973257124687,
-0.0022845696987965937,
-0.0009644931525891356
],
[
-0.0022845696987965937,
0.02852121243485817,
0.004093371489046759
],
[
-0.0009644931525891356,
0.004093371489046759,
0.02517846860719839
]
] | true | null | null | null | null | null | 2.026041 | 0.947398 | null | CO_6989378270505649843831361 | 6989378270505649843831361510437641702873489897781618306738045656607211797325705360622261213084412378039088907466216661725238060659882710696076923772175335 | 11967267773311295506098017923222673868160416591480892860605106955059591868814168875126842088080448104242690465674583110165307609107682225539918366711302714 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.1604565,
1.44123662,
8.5197774
],
[
0.99717407,
10.38332191,
6.4964529
],
[
1.81516755,
5.62267566,
4.09018176
],
[
2.30188507,
7.0536792,
1.2385241
],
[
11.32191948,
5.09103828,
10.31923993
],
[
9.2853291,
8.50382256,
... | [
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_1493"
] | 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_3468159621554688912360870 | 3468159621554688912360870471866345488835615331363862295769989429488546390276685572158053262917874956038870758921056460323149285298325891379492729533940534 | 2025-04-16T18:41:56 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.318932 | [
[
0.28724131,
-0.37685742,
-0.35244519
],
[
0.54736849,
0.09370617,
0.5713215
],
[
0.60669302,
0.21379123,
0.56941202
],
[
1.18574091,
-0.17116687,
0.08580973
],
[
0.79438234,
0.98507357,
-0.32223558
],
[
0.22480006,
-0.0813045,... | [
[
0.04103569793520732,
-0.0008820846101813247,
-0.00528715273960887
],
[
-0.0008820846101813247,
0.030153598887167087,
0.008188340386248633
],
[
-0.00528715273960887,
0.008188340386248633,
0.03154390141129689
]
] | true | null | null | null | null | null | 2.603747 | 0.900873 | null | CO_1145491617150297917347601 | 11454916171502979173476017287165838099210853509061758325866992279905709294050690278060042856828151853604152491681908612680852403777554324239543746662052920 | 9131872675196948049688821331737920441245580751402231804295482204278544392623312542695653872602681290874013200665404037224495063076152596725297117597749742 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.23451335,
1.52152519,
8.50362667
],
[
0.98109087,
10.30909431,
6.34810115
],
[
1.96111834,
5.58769635,
3.96465997
],
[
2.21671245,
7.06455569,
0.92776244
],
[
10.98808859,
5.03460465,
10.18004982
],
[
9.21584565,
8.53637507... | [
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_1956"
] | 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_3466751159608624848060593 | 3466751159608624848060593059348691917750441100515577383554175798136116181967549944262527056738080184648297326890748758120357393875738211689130020788913520 | 2025-04-16T21:29:37 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.675193 | [
[
0.59481129,
-0.71526909,
-0.53222859
],
[
-0.36069051,
0.48623853,
-0.86426915
],
[
-0.54289872,
0.33856142,
0.85296957
],
[
0.10615447,
0.30456787,
-0.17518802
],
[
-0.01922869,
0.12756317,
0.85264667
],
[
-0.31777747,
-0.366... | [
[
0.042343795727168315,
0.006282425332716477,
0.009026871508572197
],
[
0.006282425332716477,
0.04102518076763589,
0.004240818404032975
],
[
0.009026871508572197,
0.004240818404032975,
0.029813167449759356
]
] | true | null | null | null | null | null | 2.618894 | 0.935282 | null | CO_8467318140113925359121731 | 8467318140113925359121731508187814246583080443884442906216368963476906987471308071723874710828920845413169517269011476796599211475954748561596159805807554 | 7311410449646165902052758096303348557041595473250577167648339687996307576788484018434682159268239389130180482977705675617854270854889922139048579366914639 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.2690149,
1.47750682,
8.34577078
],
[
1.11224379,
10.21359787,
6.35333767
],
[
2.0345284,
5.63226488,
3.94564773
],
[
2.08927109,
7.18908502,
0.79712014
],
[
11.0869421,
5.1121611,
10.17173551
],
[
9.31002005,
8.60571295,
... | [
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_326"
] | 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_3454463177452739142140793 | 3454463177452739142140793448923062301905703150118207023149188139518646166368364811010574063258944191135992103432537821189270354672608296547739182400074076 | 2025-04-16T16:03:53 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.693219 | [
[
-0.00100173,
0.06368306,
1.52518989
],
[
0.58403047,
0.69371074,
-0.24697647
],
[
-0.07319068,
-0.08388446,
0.73406735
],
[
-0.6244906,
0.24890436,
-0.37586083
],
[
-0.62469936,
-0.82491852,
0.08001952
],
[
0.3350509,
-0.66777... | [
[
0.053607790423950745,
-0.004564782443491264,
0.0005603979163993054
],
[
-0.004564782443491264,
0.04008674521659829,
0.009137267333666488
],
[
0.0005603979163993054,
0.009137267333666488,
0.03713052353759574
]
] | true | null | null | null | null | null | 2.224228 | 0.831318 | null | CO_2368973732026527320288281 | 2368973732026527320288281389598733846601400961105210065237133686134416059543837601127949950481472551817695875632775761823535179360305690845795706673248811 | 5236870696817661050045344539076308666446644021463654217549676617823058540388333290594950688671975699541491698616642841630613699271262585494372701485658357 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30477119,
1.54244271,
8.2115948
],
[
0.92158115,
10.24586726,
6.46060858
],
[
2.06373236,
5.6244834,
3.98288355
],
[
2.32642601,
7.09608413,
1.070543
],
[
11.26345424,
5.07170497,
10.15137189
],
[
9.1011447,
8.54002546,
... | [
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_2930"
] | 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_3454279790566336931165705 | 3454279790566336931165705974779219926653523593138893101007847598545886397808622216188290017593793722117806267861821918070330915783838873629107696028465254 | 2025-04-16T22:04:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.738647 | [
[
0.10099281,
-1.14130457,
-1.18664819
],
[
-0.31748213,
0.91730079,
1.17323411
],
[
-0.38971668,
0.7196015,
-0.73900959
],
[
0.75950919,
0.24787824,
-0.29701207
],
[
0.91245154,
0.2033615,
-1.25747516
],
[
0.30163794,
-0.478135... | [
[
0.04177226788303914,
0.0028877749556036965,
0.003418282933916096
],
[
0.0028877749556036965,
0.04167455230164348,
0.00623084284241729
],
[
0.003418282933916096,
0.00623084284241729,
0.03788136984528891
]
] | true | null | null | null | null | null | 2.006522 | 0.919044 | null | CO_8620990172216623448615435 | 862099017221662344861543574200191893843596182718943566100433517092522519275120149982280570073370593232547399239143641266259037890622222054850973000703464 | 11255937239796424574921127868192564505348930587918419858227947281039925376060533141086487145481685902429691009795390651510063718205726037772238371744931935 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32809771,
1.51064825,
8.34880167
],
[
1.10919864,
10.25485658,
6.24584652
],
[
2.05982196,
5.62418997,
3.97453039
],
[
2.02906053,
7.22388758,
0.81839919
],
[
11.07868002,
5.06776965,
10.19248264
],
[
9.26849826,
8.64148113... | [
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_291"
] | 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_3451877679417179051781323 | 3451877679417179051781323103696040748591723681336072587219240117517495424680387215363357444045306258734603095680093943375047348457051438057405959073347302 | 2025-04-16T17:56:02 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.82904 | [
[
0.94606749,
0.03363439,
0.5527937
],
[
0.03856111,
0.67579133,
0.04126042
],
[
-0.05990628,
-0.587522,
-0.35703368
],
[
0.03792621,
0.10867485,
0.15505633
],
[
0.38544979,
0.65896486,
0.0027732
],
[
1.50163998,
-0.57873193,
... | [
[
0.029783442324962432,
-0.007050016567062368,
0.0018886054263412707
],
[
-0.007050016567062368,
0.01955146761806999,
0.005105569794118918
],
[
0.0018886054263412707,
0.005105569794118918,
0.021381786305741106
]
] | true | null | null | null | null | null | 2.391262 | 1.0001 | null | CO_1396218035811198723840295 | 1396218035811198723840295479509954652668471826665475931183073493344685724062624467571032872638554225495275835433473104158952048906433939341902767967237683 | 8009471962414299509273254782669884419976172272142694314553411356917467382531717199949083690225434511221258170892810436164138395549271409246799677277704051 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.32552692,
1.47780966,
8.50514789
],
[
1.04318202,
10.32049218,
6.42423902
],
[
1.95278727,
5.63745925,
4.23248172
],
[
2.18565011,
7.02164195,
1.10883518
],
[
10.85538635,
5.2874697,
10.23296664
],
[
9.13982062,
8.69943326,... | [
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_4993"
] | 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_3451695666868484245639908 | 3451695666868484245639908254171491669698130190597935204208514084209501570550319809144271547904998970782715589511200296417065037826361373229541724853270893 | 2025-04-16T18:22:48 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.359542 | [
[
0.60072449,
-0.28162477,
-0.47387728
],
[
0.08048629,
0.47449189,
0.1625461
],
[
-0.3015173,
-0.33104458,
0.45207768
],
[
-0.4346476,
0.72471752,
0.63142423
],
[
0.30775551,
0.1099974,
0.32477731
],
[
0.24721336,
1.28432487,
... | [
[
0.044090937105752584,
-0.005584415453230411,
0.001448773156383334
],
[
-0.005584415453230411,
0.0295673842914685,
0.00815618413747359
],
[
0.001448773156383334,
0.00815618413747359,
0.03254320362880182
]
] | true | null | null | null | null | null | 2.474137 | 0.930574 | null | CO_9900705347028244428898093 | 9900705347028244428898093507478947614383581888840069521850803034668897886866424848282217091261251274938626696426740135424876793304296548056082884155871906 | 11624763965494075298176881686409339308513822683166313565117675667213151847469304159606690750636832550147052653520786995431186461802307292829101809121055550 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.17960276,
1.49716858,
8.49419198
],
[
1.05803144,
10.33271903,
6.46622113
],
[
1.91276552,
5.68127584,
4.00830831
],
[
2.25377708,
7.02647491,
0.91100876
],
[
11.24775601,
5.05333059,
10.1568435
],
[
9.26585961,
8.45142485,... | [
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_2361"
] | 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_3477314345429873263369079 | 347731434542987326336907970263320121505843061713685913494172872338564347727815584079867505736346592674912688417764857447142720319205246948648832691711378 | 2025-04-16T17:43:54 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.109222 | [
[
0.19398256,
0.29114406,
0.24052808
],
[
0.44330429,
0.49292556,
-0.46111303
],
[
-0.38407019,
0.76299495,
1.0133379
],
[
-1.01527978,
-0.06772677,
0.92338064
],
[
1.34459056,
1.42420357,
-0.41670384
],
[
0.44964682,
-0.4915272... | [
[
0.04312808525785225,
0.0014327739964485194,
0.0039483753962414585
],
[
0.0014327739964485194,
0.03888442986946874,
0.005605181135095989
],
[
0.0039483753962414585,
0.005605181135095989,
0.03453347382036646
]
] | true | null | null | null | null | null | 2.002479 | 0.842962 | null | CO_6594074673508572996319303 | 6594074673508572996319303903328831592053736354009514665017696580601768690315730298081601796248150525619756542709036675742946486947270172927123888048644693 | 6751390918400696801247438691408995819948388458170402352850483825382108681896996008041927077253177724706734550019686271573048601880517489767010173270114298 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.31791233,
1.49613804,
8.27405801
],
[
1.03143452,
10.29337343,
6.30143009
],
[
1.96660173,
5.60916449,
3.9251127
],
[
2.28230081,
7.26797177,
0.70058976
],
[
11.21469332,
4.99480065,
10.1555764
],
[
9.08976904,
8.50040398,
... | [
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_153"
] | 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_3488249393083278492908787 | 3488249393083278492908787537349757806121611821712423107667911562929977110415789859614649031887133443089891175045976944061970939213737217003409228373659994 | 2025-04-16T15:44:32 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.653723 | [
[
-0.38921455,
-1.12988622,
0.51342613
],
[
-0.65743566,
-0.57477844,
0.8564873
],
[
0.29554316,
0.56162551,
-0.24537862
],
[
-0.3158852,
-0.00800054,
-0.19021592
],
[
0.42326505,
0.74987285,
-2.277898
],
[
-0.33998561,
0.867052... | [
[
0.020990709871429425,
-0.0033806397120533993,
-0.001268361860744985
],
[
-0.0033806397120533993,
0.02651563811284894,
0.002346422810815241
],
[
-0.001268361860744985,
0.002346422810815241,
0.020859168955612815
]
] | true | null | null | null | null | null | 2.748397 | 0.895722 | null | CO_9412520056589767492673920 | 9412520056589767492673920241069233083894762950408155145117817224207586699139832881738908161982092949577372966215092070424047320219645576223829270219228844 | 3157844939530347883708274670249494051633226312427628560969292444394871584107160557590807394103914831522386689810311837052502931824989260276349637952654427 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.00023192,
1.54602614,
8.60605125
],
[
1.01709788,
10.34099516,
6.43886514
],
[
1.75070739,
5.6947128,
4.14065752
],
[
2.29394283,
7.02997982,
0.96592649
],
[
10.91428755,
5.21629519,
10.38413548
],
[
9.05569576,
8.6561972,
... | [
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_3805"
] | 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_3488056721180149968420098 | 3488056721180149968420098244430918952169045716342279911576662043233240712388017269277869873329827720902226791151784419018557206006735034524016938779571074 | 2025-04-16T20:37:32 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.591436 | [
[
0.4568609,
1.13094116,
-0.05909734
],
[
-0.13909847,
0.47582839,
-0.04261853
],
[
0.46350645,
-0.26229611,
0.28068917
],
[
-0.77699584,
-0.71540649,
0.66716918
],
[
-1.05947417,
-0.47711124,
-0.07644059
],
[
0.43738564,
-0.204... | [
[
0.05146530874906148,
0.004472201539442161,
-0.0034193786682921996
],
[
0.004472201539442161,
0.04381078461558837,
0.0010852357520557325
],
[
-0.0034193786682921996,
0.0010852357520557325,
0.039000713940513895
]
] | true | null | null | null | null | null | 2.534995 | 0.87259 | null | CO_1054198530630853048252068 | 10541985306308530482520683119354489522698871492861307238353678285862331768102707435801402517681007063814872384351039039478286489087902789184547707176578409 | 5016036902513632926666240073603844047847261507513585472431089322836273810761647932407241218493298119126194544635270805975521928375349140589545897350446919 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.01023319,
1.49407844,
8.3173719
],
[
1.05763207,
10.21431174,
6.29827436
],
[
1.97683164,
5.65942566,
3.90957818
],
[
2.26642256,
7.35435632,
0.68495487
],
[
11.28402644,
5.10880982,
10.19389068
],
[
9.08891457,
8.46836106,
... | [
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_687"
] | 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_3480537492137689111253351 | 3480537492137689111253351782019555778985407296882631786903401064216933705433389499887834509793285225202741585703025564957778404966395944097655227782919146 | 2025-04-16T17:29:43 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.434887 | [
[
0.36723546,
1.57767889,
1.22950584
],
[
0.20384489,
1.04378539,
-0.63269365
],
[
0.00624504,
0.39459819,
0.33294357
],
[
0.68185138,
-0.4463951,
-1.19618242
],
[
-1.31479889,
1.06143839,
0.49024714
],
[
-0.71604527,
-0.9849810... | [
[
0.0518238799094078,
-0.0043066317910410495,
-0.004381810955707588
],
[
-0.0043066317910410495,
0.03000000585203896,
0.006109494098791933
],
[
-0.004381810955707588,
0.006109494098791933,
0.03064377194911569
]
] | true | null | null | null | null | null | 2.615633 | 0.897476 | null | CO_7028081136518561639807259 | 7028081136518561639807259321535691267942981405049419078343881852685503653865838357519491999467396524333307315072412373763883656738791925815735001700256350 | 4251928958672165414657895980294574296659453588767904426303052925220148911934827784192169365364201380439245516427575505276637645100805937667958969853388422 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.06008608,
1.31550206,
8.30739884
],
[
1.0679619,
10.24222356,
6.42633624
],
[
1.96490491,
5.56904496,
3.94625862
],
[
2.19654755,
7.13144989,
0.91867988
],
[
11.31919325,
4.92158864,
10.22182493
],
[
9.34194287,
8.48375407,... | [
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_2671"
] | 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_3494890797506109348108907 | 3494890797506109348108907209429199722629277557461560992121947867380331156561001223367174396358615713032990368601230944542193925035046205000225373792607018 | 2025-04-16T15:43:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.944729 | [
[
-0.21552959,
0.9557186,
-0.30650581
],
[
-0.0588501,
-0.46911557,
-0.47543726
],
[
-0.9055869,
-0.77597663,
-0.3507787
],
[
-1.00565933,
-0.86542452,
-0.79780555
],
[
-1.16267481,
0.19469718,
-1.06958722
],
[
-0.23211596,
-0.9... | [
[
0.020047473532575966,
-0.008793088556594672,
0.0023737191646829954
],
[
-0.008793088556594672,
0.011934297712104027,
0.009083291611591092
],
[
0.0023737191646829954,
0.009083291611591092,
0.02093404301658875
]
] | true | null | null | null | null | null | 2.45691 | 0.971007 | null | CO_1575064461160355257265048 | 1575064461160355257265048014247490324350254615572675887842436043190681600019354496611257513470473542191807880900548214315080195158177667804416702352475203 | 12069578118328525238311646475712131192416245349942313047286672104120955335823750368613002750944788089778776559887844796147052419287013442156801864564919927 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.34052416,
1.6872687,
9.11041171
],
[
1.08243155,
10.48121863,
6.38112589
],
[
1.97073793,
5.67181328,
4.27362408
],
[
2.22545671,
7.03220098,
1.06780046
],
[
10.87516514,
5.38816448,
10.34597246
],
[
9.14457903,
8.64162049,
... | [
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_4567"
] | 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_3493222208275907382741289 | 3493222208275907382741289123310554344334127760846813122125533235890796850036398243384810193900444217969315164604347496949315393524775830697297315801480891 | 2025-04-16T17:32:52 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.751112 | [
[
0.19201724,
0.45549328,
0.32292387
],
[
0.10441764,
0.24654845,
-0.20838053
],
[
-0.46444231,
0.9477956,
0.78892635
],
[
-0.78286013,
0.31549258,
-0.13178232
],
[
0.03778439,
2.6395847,
-0.65922157
],
[
0.1420292,
-0.45118881,... | [
[
0.027971315395691487,
-0.008997023500943599,
0.006243706723797426
],
[
-0.008997023500943599,
0.02342773714377246,
0.006070384952405367
],
[
0.006243706723797426,
0.006070384952405367,
0.02604374228676799
]
] | true | null | null | null | null | null | 2.72092 | 0.972728 | null | CO_1399159008494041131628064 | 1399159008494041131628064961754711145154649994177834938279787531855420506684246526549549889777894317287086341264417710882711039617115960497792555846945663 | 8952469938827481683151129125143888969629995041041068157774885687820073176141219577678322621063315963368304899816942218518009314196610822014464516957992284 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.13849402,
1.57050216,
8.78175389
],
[
1.01651645,
10.41234414,
6.38635924
],
[
1.90798547,
5.61939745,
4.07379708
],
[
2.21246013,
7.02320158,
1.05741998
],
[
10.86730334,
5.17326782,
10.33614996
],
[
9.07893584,
8.66053801,... | [
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_4325"
] | 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_3502995406745609180481501 | 3502995406745609180481501473819082159216666315390321554129348928288388721626183961272844694448361874278526313875837281268428875554628563432027431390780429 | 2025-04-16T21:37:17 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.970621 | [
[
-0.94272699,
1.21278937,
0.2709785
],
[
-0.05421135,
0.09316225,
0.33492537
],
[
-1.20760662,
0.43223489,
-0.83489696
],
[
0.87983683,
0.22628299,
-0.12345399
],
[
-0.66406968,
-0.98981604,
-0.65044177
],
[
0.0889798,
-0.51196... | [
[
0.02137252295748891,
-0.007938444591489074,
0.0020270860889096804
],
[
-0.007938444591489074,
0.022350701904587423,
0.0038256995642212284
],
[
0.0020270860889096804,
0.0038256995642212284,
0.02149556671398909
]
] | true | null | null | null | null | null | 2.737161 | 0.985405 | null | CO_5349860937603734828589554 | 5349860937603734828589554464719405144541712248774376999084490841888712304435832730625082789061870924487813135112711682804767042916061879570648509262227583 | 800653371957491247539687859340649629205026986919681345117924234462342574649266384150893631862035362701481380230560383693374876754129654270148383716825459 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.04247369,
1.53905064,
8.84516494
],
[
1.09400287,
10.35274481,
6.34470988
],
[
1.96474595,
5.68184639,
4.19212019
],
[
2.16035485,
7.05367909,
1.07537902
],
[
10.92164111,
5.29853131,
10.27571145
],
[
9.12891026,
8.63742617,... | [
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_5314"
] | 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_3504321831555879991663706 | 3504321831555879991663706881439118992246385856801688700710898123282512958338851247221630005178502751159114638577499934982602449568972783222494170739930982 | 2025-04-16T21:13:01 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.892739 | [
[
-0.77441042,
0.22189721,
-0.52705347
],
[
-1.36289591,
1.74302714,
1.02173606
],
[
-0.19928091,
0.62857048,
0.66523852
],
[
0.02325532,
0.66862345,
-0.40982818
],
[
0.10128552,
-0.6151907,
0.32516627
],
[
1.13443318,
0.7433185... | [
[
0.028781956322003026,
-0.007263439809893899,
0.00219597405449795
],
[
-0.007263439809893899,
0.023753406550769213,
0.007860761888855544
],
[
0.00219597405449795,
0.007860761888855544,
0.024182941104616575
]
] | true | null | null | null | null | null | 2.622617 | 0.957109 | null | CO_2411672484755414578004832 | 2411672484755414578004832079290706475028933462246658933298421541241910943797051758587394288565196614994420978443643227218888157786097949409033734038006439 | 1201366126869647808044003750656975854249963208604566436156268674412297179123385803498319234122240489415492151465695316958972012240651649341520789233196376 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
0.16286853,
1.55179016,
8.82766089
],
[
1.01121784,
10.39505921,
6.34068472
],
[
1.91329892,
5.63658778,
4.04779055
],
[
2.21574559,
7.03282954,
1.07769761
],
[
10.84032892,
5.23428981,
10.3178482
],
[
9.0556953,
8.63442917,
... | [
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_4344"
] | 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_3490319033688441401952320 | 3490319033688441401952320904016841054135868235481943600750067798344519192947420428889540249834163846323740169028607045990691556375957652729399731418653980 | 2025-04-16T22:04:30 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.055695 | [
[
-0.46301399,
-0.36158688,
0.25272345
],
[
-0.41586016,
0.90506944,
-0.38190579
],
[
2.00625278,
-0.1453597,
0.3796137
],
[
1.03526383,
0.344826,
-0.11918275
],
[
-1.01636057,
-0.51989769,
0.5313881
],
[
-0.04224739,
-0.7230629... | [
[
0.03380584993367044,
-0.0007643245782656224,
-0.0005887986865823577
],
[
-0.0007643245782656224,
0.03149777496740764,
0.009024577741485417
],
[
-0.0005887986865823577,
0.009024577741485417,
0.033133758108074875
]
] | true | null | null | null | null | null | 2.180862 | 0.968163 | null | CO_1156008257229470004406571 | 11560082572294700044065712573626222269441563512000417654010072688194467938123590467714744082662606188666513147978767783086656764890537549948885197922416901 | 2056802454778486242810305545523968538576065546483081335966944278980757538756647355338074225022157826935643491900455990881517620317658524691394291144923897 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24597523,
1.40344124,
8.5156403
],
[
1.03913646,
10.24770129,
6.53244893
],
[
1.67839189,
5.65338101,
4.10818816
],
[
2.28611604,
7.0571576,
1.01803234
],
[
0.03383435,
5.03703224,
10.15101309
],
[
9.25347992,
8.64047643,
... | [
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_3231"
] | 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_3498291240600754194840585 | 3498291240600754194840585860235854963306991331352838026222967619513676925321118688108802292674612938967963085091204397721358029937719997221394823331752265 | 2025-04-16T16:57:08 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.397001 | [
[
-0.90964956,
1.34787727,
-1.10329171
],
[
-1.18336067,
0.82595496,
0.39141247
],
[
0.51585788,
-0.53515294,
-0.87414629
],
[
-1.1919548,
-0.6253582,
-0.45109279
],
[
-0.12433512,
0.27898912,
0.59259954
],
[
-0.86322516,
0.5935... | [
[
0.03881298229713876,
-0.0002875772333826331,
0.0023099202684358634
],
[
-0.0002875772333826331,
0.027039142556186276,
0.010014333539574767
],
[
0.0023099202684358634,
0.010014333539574767,
0.02285122982366265
]
] | true | null | null | null | null | null | 2.552069 | 0.992235 | null | CO_9146185631534657877726454 | 9146185631534657877726454862759909648029418486660342305145242682652664076032359623795241088253069118800582257443915008047453598974076730407829490924523472 | 2710711817348833269564597337960709585115171995155313660600180050489232948601373495626231351152908273471704957203817893661909151510598461852558239165972189 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.30225954,
1.38633022,
8.35690445
],
[
1.23326651,
10.3220483,
6.41347029
],
[
1.96774523,
5.64982455,
4.14741163
],
[
2.25807404,
7.16858872,
0.93268763
],
[
11.19820361,
5.05563706,
10.18154441
],
[
9.29996224,
8.43053407,... | [
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_458"
] | 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_3499936327422971883545359 | 3499936327422971883545359449295534923609295128404259853431846801556104620350828650591477445292627183814306811562873416782335762008065955285553803485436877 | 2025-04-16T21:14:40 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.125232 | [
[
-0.1249945,
0.02080936,
1.72399915
],
[
0.21090154,
-0.63238341,
0.05372555
],
[
-0.39206339,
1.2512011,
-0.76331063
],
[
-1.71624215,
-0.46652305,
1.27077543
],
[
-0.2392623,
0.75808352,
0.43492111
],
[
0.1643779,
1.16960468,... | [
[
0.04850482960561248,
-0.005502740906054295,
0.0006253309385451744
],
[
-0.005502740906054295,
0.03408320823751219,
0.008072893301577254
],
[
0.0006253309385451744,
0.008072893301577254,
0.031942427111716354
]
] | true | null | null | null | null | null | 2.228966 | 0.942464 | null | CO_6787187774561234845755039 | 6787187774561234845755039709130746159230843334636066947942991359716372321132560102258449488980442981689650680683812218047398947494370960589369372056474577 | 2360231794046727933036119981516049484089436868225422866402363523665319807332462713612086526182321246833891847035252362512091505597568796514942790632427949 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.26682399,
1.52748974,
8.21207778
],
[
0.92086139,
10.27707247,
6.45215255
],
[
2.09326725,
5.59819828,
3.9792641
],
[
2.33776361,
7.11248184,
1.02206895
],
[
11.23706647,
5.02834179,
10.11224495
],
[
9.13224591,
8.5033611,
... | [
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_2952"
] | 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_3505830679294831505067038 | 3505830679294831505067038828505418197882400232821601804610048342197467056252666143893373312448407077884291196044093185579006947759253772457566548653049477 | 2025-04-16T16:06:22 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -951.809856 | [
[
-0.74974553,
1.208146,
0.6308487
],
[
-0.7721621,
0.82065767,
-0.19343507
],
[
0.39695253,
-0.15101652,
0.96212471
],
[
-0.54079661,
0.06828261,
0.12542008
],
[
-0.36555287,
0.16614622,
-1.28422106
],
[
0.11094772,
0.1642773,
... | [
[
0.05390986568439134,
0.0026369046178507313,
-0.004514660241633205
],
[
0.0026369046178507313,
0.04133334175537609,
0.007632365852332877
],
[
-0.004514660241633205,
0.007632365852332877,
0.04281560865352505
]
] | true | null | null | null | null | null | 2.552032 | 1.009381 | null | CO_8471418620051154141058047 | 8471418620051154141058047311791080107466854640567911049717281551760725597237904852134548559541083218042884032164468194219109684711165912328913368091541996 | 5079486927352230833861418068553649421311897395134383164857314403129570019255238483467563148774885009788172357091559863116406379163440837823567872956813142 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.27466132,
1.40404273,
8.34041848
],
[
1.05699569,
10.17069886,
6.37233654
],
[
2.02087006,
5.7029572,
3.92436359
],
[
2.2536622,
7.11731741,
0.78694734
],
[
11.3117443,
5.12506206,
10.28360713
],
[
9.16123313,
8.42663987,
... | [
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_1056"
] | 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_3509406263814904753987551 | 3509406263814904753987551316455426083854525876673538390231796577950153153182562504776516608816093647499212163251461678949893495730549458465198403305064709 | 2025-04-16T21:22:14 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -953.256531 | [
[
0.79646532,
-0.28139562,
-1.35473358
],
[
0.83169315,
0.37758984,
0.08060955
],
[
-0.14146466,
0.197309,
1.520144
],
[
0.26574203,
-1.4473585,
-0.10223462
],
[
-1.11200501,
-0.05633083,
-0.6731996
],
[
0.41203774,
0.70075492,
... | [
[
0.04549954829799,
-0.003365455243821768,
-0.002813768595467949
],
[
-0.003365455243821768,
0.035781169981980554,
0.005638163691022698
],
[
-0.002813768595467949,
0.005638163691022698,
0.03980570025304416
]
] | true | null | null | null | null | null | 2.128727 | 0.89505 | null | CO_6065811781401267136313210 | 6065811781401267136313210235260033622167841039213403424126129842212957327161008815976369957060640424092174029776079631656465244504830541965354701097332883 | 6394677668229074437650673674428137735517617223188286939673549182882381140964174496717768404565871478280216075117027940041421967058949329531873605788730594 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.17075155,
1.39727547,
8.52777651
],
[
0.9782672,
10.29458195,
6.54600168
],
[
1.88535129,
5.58680607,
3.90728553
],
[
2.28956826,
7.16318079,
0.97043089
],
[
11.23311789,
5.15520603,
10.15089854
],
[
9.17188053,
8.58031685,... | [
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_1784"
] | 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_3514148413810232106304806 | 3514148413810232106304806789699030630418960508368653691851210440270853402055155012915192839144211646335049470519754604893168918358484070583147224240284014 | 2025-04-16T21:22:14 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.880642 | [
[
1.05496017,
1.53783159,
-0.03522935
],
[
0.3289321,
1.27197725,
0.20087999
],
[
0.00227683,
-0.0572627,
0.52027003
],
[
0.2121125,
-0.01406385,
-0.5320665
],
[
1.89150504,
-0.28733077,
0.00937184
],
[
0.10309189,
0.1188764,
... | [
[
0.025952649514532224,
-0.0064988009029871875,
-0.0022395167570279403
],
[
-0.0064988009029871875,
0.020941460800524496,
0.005620339126845909
],
[
-0.0022395167570279403,
0.005620339126845909,
0.02493787928327758
]
] | true | null | null | null | null | null | 2.417713 | 1.016011 | null | CO_9081057321743167494780635 | 9081057321743167494780635105716031876114145512684014605508069331876161980122325128994929733257795968912708032528516790549181203408207868032646691100331110 | 212164666952232780842621415130384762678820274809073359223634626165085661062401265109834645985239526341492458781820016576882086134517819348355595905314438 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.24642218,
1.39054912,
8.58831336
],
[
1.08537735,
10.19999538,
6.50193505
],
[
2.00112378,
5.62935431,
4.07371517
],
[
2.17562991,
7.00327233,
0.88050077
],
[
10.58856307,
5.2184375,
10.16000127
],
[
9.26672904,
8.63436164,... | [
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_3655"
] | 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_3511602839806169024843071 | 3511602839806169024843071479305100222206628352208646755856154318153818378253001478079749904865872430975183673854096377865018262152247433448333051574054030 | 2025-04-16T15:44:14 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.15532 | [
[
0.1147021,
0.19218158,
-0.86094996
],
[
0.38789994,
0.17650873,
0.86337531
],
[
0.41718171,
-1.6924049,
-0.28650793
],
[
0.2766049,
-0.58021792,
0.38875518
],
[
-0.8827668,
-0.56970756,
-0.43324867
],
[
0.4304052,
0.10033627,
... | [
[
0.04472664488401952,
0.0015959587581069765,
0.000740624194982636
],
[
0.0015959587581069765,
0.04672237704518625,
0.006464431695944019
],
[
0.000740624194982636,
0.006464431695944019,
0.033247900280433305
]
] | true | null | null | null | null | null | 3.725196 | 0.96255 | null | CO_1049437521099909104507917 | 10494375210999091045079173494421468574832929099158518086031644985189677938556279723284564489985002842560886099747925732080106927560718035278349497217765469 | 7077973352865567675328774945651254412084564790587829124842826544309202853492784245538590424807971001454143445333320460620787718080137159795981900488904618 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.28873398,
1.60731402,
8.3317124
],
[
1.05289439,
10.31689584,
6.33449708
],
[
1.91194787,
5.7255081,
3.97424873
],
[
2.23976696,
7.32967795,
0.75648761
],
[
0.02738432,
5.14122661,
10.19704573
],
[
9.16250363,
8.38727897,
... | [
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_57"
] | 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_3517011623149492208098846 | 3517011623149492208098846445407411000411970013520808620887089398882040531958175506491416921883058682078450125063785185190433367230224964472176439761040343 | 2025-04-16T18:59:53 | DS_u40eq96ge40x_0 | 1 | VASP 5.4.4 | DFT-PBE | -952.880567 | [
[
0.54312366,
0.63115573,
-0.1304463
],
[
-0.42602445,
0.2789279,
0.58568196
],
[
0.1198238,
-0.13996117,
0.92615601
],
[
1.26788831,
0.83135002,
0.90765627
],
[
-0.58500471,
0.13292083,
-1.10802702
],
[
-0.6116451,
-0.24217597,... | [
[
0.0367452142077843,
-0.006348620569011364,
0.004159400351674387
],
[
-0.006348620569011364,
0.03088717944547853,
0.005486228275888221
],
[
0.004159400351674387,
0.005486228275888221,
0.030873536199336856
]
] | true | null | null | null | null | null | 2.696667 | 1.007215 | null | CO_1831902435838285497371222 | 1831902435838285497371222815436288543614332822052264849444986994411849746198859672783129635013137366225681639542327417856152587121556907298753026790789380 | 9362143238365113520604745489764959171215463590405679982377376411470093194396748645835739132121654439669813033978637903997304757940046972031325979126936733 | [
[
11.32955118,
0,
0
],
[
0,
11.32955118,
0
],
[
0,
0,
11.32955118
]
] | [
[
11.14899167,
1.41996143,
8.48138313
],
[
1.04283443,
10.27990395,
6.40390814
],
[
1.80804829,
5.68145394,
4.01492613
],
[
2.22094268,
7.04421212,
0.96453284
],
[
11.32211344,
5.03802391,
10.19960644
],
[
9.31431055,
8.50628526... | [
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_2322"
] | 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.