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_1065993427145142885290121 | 10659934271451428852901211155275742675519465164265948936892972059157871056279371165087323163469461042560775514819094144707903066293352677293116474307105481 | 2025-04-16T16:02:27 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -341.221657 | [
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
0,
0,
-1.14476094
],
[
... | [
[
0.004698579490094629,
0,
0
],
[
0,
0.022943135240386603,
0.07546964163640354
],
[
0,
0,
0.00970824065715889
]
] | true | null | null | null | null | null | 1.144761 | 1.144761 | null | CO_5784748680082927191806028 | 5784748680082927191806028856630639014883534190604148279515210225432410040136263587964668268379847895334454967574519384988443206681338981476898939575004105 | 4126551934191152958321544703356062332849924490025697244441509418978661712214479556657570837106858387307469578131594732947004119377199299715482294731088015 | [
[
10.937456,
0,
0
],
[
-1.312495,
10.858421,
0
],
[
0,
0,
10.937456
]
] | [
[
0,
0,
0
],
[
0,
0,
5.468728
],
[
-0.6562475,
5.4292105,
0
],
[
-0.6562475,
5.4292105,
5.468728
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.468728
],
[
4.8124804999999995,
5.4292105,
0
],
[
4.81248049999... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_2x2x2_cell_mode_3_strain_-0.06"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_5047750099826669299130073 | 5047750099826669299130073973561294196664254424002222643159174206432085747532328695228966472790954922697275730639580296393192907220142826965286314179664419 | 2025-04-16T21:12:08 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -294.413617 | [
[
-0.91219868,
0.41237799,
1.15301928
],
[
0.15818158,
-0.04005788,
0.27228998
],
[
0.17803252,
0.24284956,
0.62030123
],
[
0.09263658,
0.10314736,
-0.51028029
],
[
0.78768857,
0.08934602,
-0.25358506
],
[
-3.48297454,
-0.480749... | [
[
-0.011264173796886802,
-0.006569906471824608,
0.0027038479302219014
],
[
0,
-0.009885377775698473,
0.007130476454147496
],
[
0,
0,
-0.010828600888794096
]
] | true | null | null | null | null | null | 4.17309 | 1.514246 | null | CO_1057840426947060215429724 | 10578404269470602154297241522420762377488593930353922630200140823634102464405900841648786786253279494187583129182890026870114067491993052663081258722035911 | 1943620980222565028276928389248973159317561214448421562834505841918787096874813568757785806207352309674771449801707911477959902642741503979416087759351142 | [
[
14.361645,
7.16335,
14.387796
],
[
0,
9.127646,
0.743224
],
[
0,
0,
9.097934
]
] | [
[
3.594705381855,
9.871685390976,
6.325896646532
],
[
2.105546411805,
6.674420598908,
2.852455099142
],
[
12.9274911303,
10.288000285908002,
17.576706525568
],
[
11.704209294135,
13.466085414692,
13.650060171972
],
[
3.035893774905,
8.914136409... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_7_of_32_of_Vacancy_AIMD_NVT_simulation_at_3374_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_5199213485622448967706698 | 5199213485622448967706698188087987999068809054134887213783863369247221111691992264113204736497257996048037469292253488780287849628122806205819375979354645 | 2025-04-16T16:50:51 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -344.7408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.028559138927612544,
0,
0
],
[
0,
0.028559138927612544,
0
],
[
0,
0,
0.062060544423842345
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_1331440913114823587955411 | 13314409131148235879554114197802636625555110698064780105267540259216089422811272991870849264925647817775149291285860936119071025676071926704797349069315050 | 2385336524484915209805403084202026611066761316390150575632129949932220453046292450741175292332331077010411474299308082095780593442659781394255655286525072 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.260243
]
] | [
[
0,
0,
0
],
[
0,
0,
5.1301215
],
[
0,
5.468728,
0
],
[
0,
5.468728,
5.1301215
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.1301215
],
[
5.468728,
5.468728,
0
],
[
5.468728,
5.468728,
5.1301215
]... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_2x2x2_cell_mode_2_strain_-0.06"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_5294360934273980900591068 | 529436093427398090059106844456945416639120642746871782097235460251692776536340181368650273150431008407081126798809894488315326015803094090614195247714632 | 2025-04-16T21:52:07 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -338.835571 | [
[
0.91448851,
-1.09437286,
-0.00344895
],
[
1.61222432,
0.56086967,
-0.67233233
],
[
0.74759204,
-1.93280662,
-0.08087143
],
[
2.07341801,
-1.33938431,
-2.45236558
],
[
-1.10411389,
-0.21295838,
0.28144943
],
[
-0.45620199,
-1.4... | [
[
0.0025928310187960024,
0.0017646024809601316,
-0.0006528024790910743
],
[
0,
0.0015684115142968887,
0.0034987260750322397
],
[
0,
0,
0.001963392936310159
]
] | true | null | null | null | null | null | 3.479527 | 1.564998 | null | CO_8964725740273989735461156 | 8964725740273989735461156899989207113145420471795905069075273734212863671751530290097053058774101301133086806671531434684018795483966305547710283904713783 | 980196126012649153251556259196405890103296072992356510716054895248472542171169309359038934816199916344609694300035595033205491500680652219747196588369162 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
4.01437447568,
4.171316031824,
4.269075013552
],
[
4.118017808736,
3.9183326745439997,
9.613794137423998
],
[
4.04171811568,
9.770626319007999,
3.9128858214559994
],
[
3.8707438034879997,
9.719132776159999,
9.878994633056
],
[
9.565045896032,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_843_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1048234792654768927707188 | 10482347926547689277071881029879933303569986128150299993646338958196856443668919601056720550939467933113417735846300897226559640120908875926010865298941313 | 2025-04-16T17:03:28 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -344.7408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.06206068291044683,
0,
0
],
[
0,
0.028559117931175847,
0
],
[
0,
0,
0.028559117931175847
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_8305323459337819657616440 | 8305323459337819657616440259072463481574041237489551192968483554562797182625214014192538878301526258059750605732495252542107254243770575799897284611442119 | 11955364181188508493737681629702184821163396777634640659650678602180718986202821513701116522949250363567362322098594407165389236499047213835089486306201974 | [
[
10.260243,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
0,
0,
0
],
[
0,
0,
5.468728
],
[
0,
5.468728,
0
],
[
0,
5.468728,
5.468728
],
[
5.1301215,
0,
0
],
[
5.1301215,
0,
5.468728
],
[
5.1301215,
5.468728,
0
],
[
5.1301215,
5.468728,
5.468728
]... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_2x2x2_cell_mode_0_strain_-0.06"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1140523486173751015571576 | 11405234861737510155715769299356245410165980188885340739910896475850152111765811172583641475099972579819647861244409768116317986499964540516992692456750186 | 2025-04-16T15:09:28 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -298.832226 | [
[
1.9104226,
2.27558322,
1.53211371
],
[
-0.19180055,
1.94630654,
0.46783425
],
[
2.01284018,
1.13413035,
-0.74718213
],
[
-0.59959423,
0.2854095,
-0.1706948
],
[
0.2776572,
-0.14942143,
-0.26723813
],
[
-0.49806929,
0.40632847,... | [
[
-0.005696248853914122,
0.0025771268575485134,
-0.0006696080170389165
],
[
0,
-0.012558021593120978,
0.001656284323182155
],
[
0,
0,
-0.010372532425109273
]
] | true | null | null | null | null | null | 4.901294 | 1.539075 | null | CO_5615144956009889458364049 | 5615144956009889458364049040043908573665512815885595302921344774644349313795659497931222495043730334641361318840402230447949788872447697202427571505887213 | 1229617307396426568065844714122910760548112786203880047160461775650900312883895299952205653476445050046728065194104405716821146883877190838411997892439940 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
5.252067934095999,
0.8763199121759999,
6.41312263832
],
[
8.209413849568,
2.6501455887999996,
0.836463822512
],
[
6.3794352738399995,
7.832662240192,
9.805877739696
],
[
3.546863856416,
3.61389952424,
6.281107544399999
],
[
5.518624674271999,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_2530_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_6235135125485601167554188 | 6235135125485601167554188076988457743085378104871952776648378593503408076762081880606115639113278091200570589743326827981488938219197844813140359139709152 | 2025-04-16T16:07:44 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -297.627739 | [
[
-0.05394626,
0.05113266,
0.18121306
],
[
0.26663997,
-0.9241659,
-0.0835267
],
[
0.23866608,
-0.69685287,
0.77237856
],
[
-0.19753153,
-0.54550102,
-0.58922535
],
[
0.71004351,
-0.17593828,
1.746042
],
[
1.48931317,
-1.3507275... | [
[
-0.016996737941665015,
-0.0010745111728945283,
-0.004898950077102511
],
[
0,
-0.0029498165487149273,
-0.0019715046699550496
],
[
0,
0,
-0.011524903428424813
]
] | true | null | null | null | null | null | 4.99343 | 1.3192 | null | CO_1075118371825849991601793 | 10751183718258499916017937758662155631139966451930497632517374313600546291578889369618501531480866012061467616062774191734507764029749489044146131981668237 | 3871858258555148558278678093418249302375114967082213229566991963262304241537171312850297482495495199589430717270226738439267240048906509374206159155297132 | [
[
15.479828,
-3.500864,
24.629585
],
[
0,
9.024327,
0.147518
],
[
0,
0,
8.738507
]
] | [
[
7.514403865695999,
7.320518788157001,
15.51905539058
],
[
3.85981771266,
2.530881748107,
13.082446403261
],
[
3.3401289270439998,
5.516443142512,
5.5874814536869994
],
[
14.048067748624,
-1.7409848340940002,
25.756980055718
],
[
3.459772517656,
... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_7_of_32_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_6393744099239723344690992 | 639374409923972334469099231889678963123525061678197016484855208614070910242643253090722125719226226661261047432945075944416762168253083993709860669764429 | 2025-04-16T21:43:25 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -341.221657 | [
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
0,
-1.14476111,
0
],
[
... | [
[
0.004698694552315365,
0.0754696656849382,
0
],
[
0,
0.009708281963466285,
0
],
[
0,
0,
0.022943256113452333
]
] | true | null | null | null | null | null | 1.144761 | 1.144761 | null | CO_1749375182270294254974885 | 1749375182270294254974885349660460460691447875287078706359211771213997394565533957618826938499342677555869881041138798297713035273994205331328085728950331 | 6400933228490107435531526452037969928659212011006890015657816121554116902390724735162183340877632318590601118585748207144259636982159552010153500553544765 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
-1.312495,
0,
10.858421
]
] | [
[
0,
0,
0
],
[
-0.6562475,
0,
5.4292105
],
[
0,
5.468728,
0
],
[
-0.6562475,
5.468728,
5.4292105
],
[
5.468728,
0,
0
],
[
4.8124804999999995,
0,
5.4292105
],
[
5.468728,
5.468728,
0
],
[
4.81248049999... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_2x2x2_cell_mode_4_strain_-0.06"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_6470788790256050498760214 | 6470788790256050498760214707893229533732888201665469440628167410020290254194493971163915395075548247037328535462050233290880154118745414719380229724656131 | 2025-04-16T21:22:14 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -344.85564 | [
[
-0.20717037,
-0.37315105,
-0.62300221
],
[
0.78652078,
-0.73012074,
-0.28692101
],
[
0.50842287,
0.19422015,
-0.17139953
],
[
0.3435931,
0.22459041,
0.05232429
],
[
0.13082882,
0.01086278,
0.37620364
],
[
1.19275898,
0.4344641... | [
[
0.0003738669084441555,
0.003712752428649095,
-0.00008332859078503913
],
[
0,
0.00025072166500558643,
0.0009678009901466165
],
[
0,
0,
0.0007082034560168762
]
] | true | null | null | null | null | null | 2.016594 | 0.917622 | null | CO_1240012161871392827036732 | 1240012161871392827036732303387692511067340995141943922052601099229685202027091096907210614277167383487788978870143882284131488405213575838436658175548501 | 12467901381202796653416918690349563932484331696074548321557845969615503660619983700259970721674892709487490740663232992597638417932236050520496114715476689 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
4.22798299136,
4.053005570272,
4.139827095999999
],
[
3.9100858327199997,
4.23159235184,
9.603403554223998
],
[
4.017043214944,
9.741838934815998,
4.159809828112
],
[
4.159470766976,
9.413037132543998,
9.514646098783999
],
[
9.47336813984,
4.... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1200788547691702680824662 | 12007885476917026808246625626364554891940847540706349926221445783673815260104884417697666296683504731956920361835536849952660778044477431147089083952143947 | 2025-04-16T16:55:27 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -291.289582 | [
[
0.40295226,
0.92358416,
0.05267631
],
[
1.92042467,
-1.91998656,
-1.78587363
],
[
3.04582606,
-4.39076091,
-0.75519977
],
[
-2.02869537,
1.93450428,
1.61891389
],
[
-2.36411288,
-3.75930842,
0.21272158
],
[
0.15870301,
1.34665... | [
[
-0.020885365855165025,
0.006665198618781393,
0.001966667413001362
],
[
0,
-0.001317214589578912,
-0.0013111017117146042
],
[
0,
0,
-0.017655522183238192
]
] | true | null | null | null | null | null | 5.396866 | 1.641719 | null | CO_2247338135062806669240317 | 2247338135062806669240317156571806800013421048001965786802601748869674853323100914991493302812706675253406708293755795121433970048680081435231731436810107 | 6431111886716427950007327903955482116123545278341407363038346554807481164090233276685984006176224796024792275279739462187353862328584374568956291424511112 | [
[
15.616781,
7.013559,
13.23323
],
[
0,
9.112146,
0.605013
],
[
0,
0,
9.132061
]
] | [
[
6.023142563204,
2.929641000402,
13.796555012399
],
[
9.43675225487,
7.097183123057999,
11.491691014461
],
[
8.795886412973,
9.200659065008999,
8.140542273543002
],
[
8.362458273099,
8.690724496923,
12.390379691369002
],
[
13.857597470693,
15.... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_21_of_32_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1225553704292278106354973 | 12255537042922781063549735666736408105871782282166321721507087003671046780237500516240364571184437562411226105588302985335150110500331110960037808659165725 | 2025-04-16T21:38:17 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -121.4118 | [
[
-0.00309968,
-0.00311653,
-0.0031407
],
[
-0.00574422,
-0.00176924,
0.0037075
],
[
0.00647612,
-0.00238451,
-0.0014941
],
[
0.00309968,
-0.00311653,
-0.0031407
],
[
0.00574422,
-0.00176924,
0.0037075
],
[
-0.00647612,
-0.00238... | [
[
-0.015343178605193639,
0.0011789594327352203,
0
],
[
0,
-0.014415148130465093,
0
],
[
0,
0,
-0.00029260697223625347
]
] | true | null | null | null | null | null | 0.008922 | 0.005815 | null | CO_1926320680561860502998241 | 1926320680561860502998241705818239126797390558691634524737099508075222616843912198308814042135947581420489067135369908941771261980128017246263048377924087 | 2547047026015162554798678589943196322686480449612256347239205265954779115549343595979091486183490340113647281265323885706161738882445266534250495920344688 | [
[
5.468728,
0,
0
],
[
0,
8.61695,
-0.718079
],
[
0,
0,
20.824296
]
] | [
[
5.450774165975999,
7.0050978008,
2.399593103272
],
[
0.28228480190399996,
3.76066963765,
0.886881709115
],
[
5.462717867928,
1.9769954554499998,
4.569258450927
],
[
1.3851358340239999,
2.6966228007999997,
2.758632603272
],
[
1.0848971980959998,
... | [
true,
true,
true
] | Si24 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 24 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_surface_mp_Si_mp-149__3_1_0_"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_7061376517152593509543181 | 7061376517152593509543181724276408572552931105951659578341171500535364005383050655756399609472246204412731716638253475496524274648883466703291987931146493 | 2025-04-16T21:51:46 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -344.811083 | [
[
-0.88379159,
-0.87350648,
1.62210639
],
[
-0.28082132,
-0.42690081,
1.43055605
],
[
-0.44632819,
0.521085,
0.29433085
],
[
-0.72273582,
-0.3525994,
-0.0126909
],
[
-0.38804146,
-0.00413229,
0.15630819
],
[
-0.65888816,
-0.6983... | [
[
0.0015462727628387076,
-0.001142444369888536,
-0.00009388778867893464
],
[
0,
0.0015757525838439698,
0.0044109862909316525
],
[
0,
0,
0.0012721585145726774
]
] | true | null | null | null | null | null | 2.043362 | 0.899266 | null | CO_9715478741485658731856071 | 9715478741485658731856071310470317791250995568387117212167171437396696788959588078850663499835182953321906582757114602296373127161971348947989191592342701 | 4742993813461080235145245730651143852357274672765527501091458121018974380771030305775357805385450017367754235183496786989557412431917363853490620805610736 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
4.168778542032,
4.195181560816,
4.096011647264
],
[
4.111433460224,
4.088092929119999,
9.49256337512
],
[
4.230432981504,
9.519174205568,
4.083947633295999
],
[
4.111324085664,
9.661809569264,
9.6205862976
],
[
9.61243789288,
4.16804573247999... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_300_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1261134491736688881228992 | 12611344917366888812289923472429079438134361100547885353918296982583505266624292646312208328896760322056253840061367034449650687288733241183549981220362831 | 2025-04-16T20:35:19 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -295.209438 | [
[
-0.61196745,
0.20739327,
2.37155302
],
[
1.29064753,
-0.93921885,
0.85742715
],
[
-0.00026623,
0.04385236,
-0.79678693
],
[
0.54482431,
-0.11813872,
0.016175
],
[
-0.76699685,
-0.47709169,
0.07466727
],
[
0.35063349,
-0.062153... | [
[
-0.008594447629078773,
0.0010003662325316588,
-0.0014202743383334234
],
[
0,
-0.0045373021211420235,
0.008247485276250013
],
[
0,
0,
0.009202684222565833
]
] | true | null | null | null | null | null | 4.087186 | 1.610482 | null | CO_4559231786864316475306543 | 4559231786864316475306543485460617808050267391319622417135612205713414827013423960945411496880729916839115102980353123588277028167787518521566862457113906 | 324818053646726356838950000960003991258184774165940131004689074927060041122665167959395987373525575922581008774487288420932325436201667776690166417564919 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
7.829545065232,
10.621166647391998,
8.494804888975999
],
[
6.395458646879999,
1.9292031765599997,
8.982943550256
],
[
1.3026510096,
7.194155433823999,
0.263745813984
],
[
2.529253887632,
2.904353941152,
8.558515570175999
],
[
9.268170527824,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_3374_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1284847109548005128494629 | 12848471095480051284946299144234922707910924339432908361844722433839911897033922642734819513104925112695567297141665746505871130372445090461232194084554691 | 2025-04-16T18:14:35 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -341.221657 | [
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
-1.14476008,
0,
0
],
[
... | [
[
0.009708279298341888,
0,
0.07546972250763728
],
[
0,
0.004698625652296125,
0
],
[
0,
0,
0.02294320094475317
]
] | true | null | null | null | null | null | 1.14476 | 1.14476 | null | CO_3205888138956135385574898 | 3205888138956135385574898822055550700219169908617170561638290086972058101433857175960656737021041231094995460800230830311358230691754404470551569776349822 | 12385789251944757841757908124128069191844536485707135011985831536258141204500906798460373384435196584152384792820550031698369329631152460552371236169567261 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
-1.312495,
10.858421
]
] | [
[
0,
0,
0
],
[
0,
-0.6562475,
5.4292105
],
[
0,
5.468728,
0
],
[
0,
4.8124804999999995,
5.4292105
],
[
5.468728,
0,
0
],
[
5.468728,
-0.6562475,
5.4292105
],
[
5.468728,
5.468728,
0
],
[
5.468728,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_2x2x2_cell_mode_5_strain_-0.06"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_7591836432117359544164415 | 7591836432117359544164415631701674723794294523293308482516178211130371664979527332278160251534714051314798626324624062873805517084240687291642249108699657 | 2025-04-16T21:56:50 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -295.771701 | [
[
3.30282396,
-1.05803218,
0.22431344
],
[
0.30581845,
1.04998534,
-0.22524413
],
[
-1.38433582,
-0.76899341,
-0.10446123
],
[
-0.52495832,
0.65179314,
2.98083807
],
[
-0.86058487,
-2.12842932,
-1.87612446
],
[
0.98135754,
1.476... | [
[
0.0012581729091724367,
0.0005442437173778039,
-0.01434089704699803
],
[
0,
-0.00615158911448772,
-0.005621910495424951
],
[
0,
0,
0.013628988912031941
]
] | true | null | null | null | null | null | 3.800361 | 1.681356 | null | CO_5496929348190841445994141 | 5496929348190841445994141016025929784545721013591804668075995703486979420352606629933734429538527610011539846951690144513572739553438316410395300362439634 | 8443980743612219238929547209771847407888369535613281584320690759558687472736319628549245663119477026036016957677949231208862437910889282529364594109823295 | [
[
14.463187,
-4.852649,
2.873516
],
[
0,
8.903407,
0.042102
],
[
0,
0,
9.207084
]
] | [
[
5.774948084481999,
5.663288264321,
6.95771347685
],
[
4.5182996188,
0.5203128605559995,
9.526094416268
],
[
2.929388358167,
4.100397391029,
6.869805654304
],
[
1.752967190774,
1.2539107237599998,
4.0569821419959995
],
[
10.672081960373,
2.587... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_14_of_32_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1323023022038868285088915 | 13230230220388682850889156303024823711638246946075773244359395307990248996308786688690413032547558684258441432331215529195085481711484561835260923282286204 | 2025-04-16T21:38:17 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -335.689014 | [
[
0.02527078,
-0.62806301,
-0.2229749
],
[
-0.75328873,
1.29376571,
-0.35063373
],
[
-2.55213522,
1.18758163,
-1.8796547
],
[
-0.47956902,
0.47702417,
1.86365352
],
[
1.03725979,
-0.38207361,
1.53798386
],
[
0.98856435,
-1.80707... | [
[
0.00041202766376055214,
-0.00869975427742804,
0.000943920820193259
],
[
0,
0.00040512271966364227,
0.000684557130444429
],
[
0,
0,
0.001612473666423881
]
] | true | null | null | null | null | null | 4.058201 | 1.815124 | null | CO_4207351230126551615670107 | 4207351230126551615670107344898939324215544553324748059253075073205603107715593420560211766755633624209043363978272593157692852974725607309730264416938158 | 3918623566515277416419447149980597142420455701861761140154520307846971485029338490614527007335681245798268537865995962646478171774663328714012487556158060 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
4.090017921376,
4.027258798847999,
4.221497079952
],
[
4.392854203103999,
3.7543255218239997,
9.624742530879999
],
[
3.9069905326719994,
9.462397871472,
4.159755140832
],
[
4.151322362256,
9.671051719584,
9.379437267712
],
[
9.241100324224,
4... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_1518_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1635443495478017529642515 | 1635443495478017529642515772220781609709525666805462833081520258392050713322754896648397935961558372652122842845032718899673818516737508614305024468896814 | 2025-04-16T17:32:46 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -334.692151 | [
[
-0.99485517,
0.48253845,
-0.19532324
],
[
0.46312852,
0.45306759,
0.15300384
],
[
0.83659832,
-0.3136118,
-0.51581889
],
[
-1.0274589,
-0.04877759,
-0.31691694
],
[
-0.94282939,
0.03031432,
-0.11979359
],
[
-1.60612221,
-0.179... | [
[
-0.007961544354348876,
-0.0010336792950911098,
-0.0019058726050285905
],
[
0,
-0.015080252424314993,
-0.0024846549552147855
],
[
0,
0,
-0.005022964032505748
]
] | true | null | null | null | null | null | 2.298478 | 0.924218 | null | CO_1334948002255009553341177 | 13349480022550095533411770011790761612378294422899948864401693561016368635448974851800167428491204475974338246007708764124166179279053364134618923666926406 | 4735092187860834728589363782171624156272768861997631858113017389914763606443347812078645800946243854704090865644259282272455183577939486592627289026185955 | [
[
10.984317,
0.013617,
0.030081
],
[
0,
11.117443,
0.035966
],
[
0,
0,
10.900407
]
] | [
[
5.652156061422,
5.4931314424319995,
6.329890507044
],
[
5.5546702480470005,
5.463593837378999,
0.9418605070920001
],
[
5.552253698307,
11.122980788004,
6.492337122042
],
[
5.613974575530001,
11.064568434304,
0.913052611175
],
[
0.2049124336350000... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_21_of_32_of_Vacancy_AIMD_NVT_simulation_at_3374_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_1770455032088378721836660 | 1770455032088378721836660982456436812896813016538323557764936927346496676675589471630693405462042134614990791025601401562046566903260747777085743923549369 | 2025-04-16T20:33:59 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -298.965018 | [
[
0.47738134,
1.44069956,
0.33205219
],
[
0.54120931,
-0.90235391,
-0.71240604
],
[
3.25587005,
0.60996474,
-0.56256475
],
[
0.40493371,
-0.12566722,
0.34381049
],
[
-0.46566063,
-0.77461625,
0.89343023
],
[
0.62674721,
0.803498... | [
[
-0.013753278648515905,
0.0009460639234912496,
-0.002526419401862739
],
[
0,
-0.005492722559892194,
0.005065115015813867
],
[
0,
0,
-0.00787102510814518
]
] | true | null | null | null | null | null | 4.591499 | 1.546834 | null | CO_5385883180125086438607276 | 5385883180125086438607276219968264384759570187225407797160073833640003932626596161379018298156281914163985302566426596091573126210589656586531033166205954 | 465884581365566843524131610948037390233166862055728356236137239635385555298406100273556938633224438171678259751226060787327352456427566508873554358421393 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
5.541440207488,
0.9012463744,
3.1203686971519997
],
[
10.232515085888,
4.479183543312,
2.408843434528
],
[
8.349566410751999,
10.516331131632,
0.43723574105599994
],
[
0.00042656078399999994,
7.324672096272,
10.514417076831998
],
[
7.265478584399... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_2530_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_8725178365826196863553612 | 8725178365826196863553612871510899079240029523415971624986908919246116603974151736683955312877496886830567686323310692187418165147529520679069168216597614 | 2025-04-16T20:03:29 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -333.706496 | [
[
0.00995144,
-1.16831526,
1.45085777
],
[
1.01651386,
0.6386713,
0.2895653
],
[
1.43617129,
1.62820343,
0.97657728
],
[
-2.88342543,
0.28415811,
-1.30577429
],
[
0.22161929,
-0.6623716,
0.3612779
],
[
1.49578468,
0.15483508,
... | [
[
0.0018823835217955517,
0.002409207274584143,
0.0042979243864897125
],
[
0,
0.006931480378520825,
-0.001450272341909335
],
[
0,
0,
-0.0008254971785442746
]
] | true | null | null | null | null | null | 3.625859 | 1.843882 | null | CO_9967046824389957819196321 | 996704682438995781919632185413026737884329413709458223751958446787138684682149363196769822135836147356116975191632752777500802453681851767483694081521922 | 2618279850395189139667092697982232177305237404840568327316895098031326260958564689583909574116533295923514453817403145002768858261810694496808850790585683 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
5.614775849967999,
5.465238951536,
2.7866231647679998
],
[
4.268200017072,
4.036402512064,
9.635483112671999
],
[
4.018301022384,
9.401552803743998,
4.0980022642559994
],
[
4.318556064496,
9.543389733151999,
9.47664937664
],
[
9.68506260072,
... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_1518_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_8991030541625182428716960 | 8991030541625182428716960483047299494336056306602043771070622740308391802533490701679843228325109023851169330421852605321970349201137972416579711113016484 | 2025-04-16T21:14:40 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -338.938997 | [
[
0.10803849,
1.5201289,
-1.43824908
],
[
-1.60811649,
-0.13033966,
0.61285318
],
[
-1.052406,
0.5413418,
-0.77230386
],
[
-0.42604681,
-0.66089269,
-0.63243814
],
[
0.38337345,
0.27738665,
0.64765156
],
[
-1.25196748,
1.4233905... | [
[
0.0031825181717194113,
-0.0035919156385682796,
-0.0012010129002127056
],
[
0,
0.0027023641924309874,
-0.00016617169202423054
],
[
0,
0,
0.0011868523016211024
]
] | true | null | null | null | null | null | 3.091785 | 1.578336 | null | CO_1824087708639587096088570 | 1824087708639587096088570853141998747500587365594838197252390669068667597731948782606210396967548408362135195213204663336437763341348461377280804618713112 | 10695719915002367856520664564928971601286518027678872976620727857934874301264729221135670829908900270681852215085401278321531654369957133916090350324449272 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
4.123978722256,
4.088071054207999,
4.257120374144
],
[
4.206917451103999,
4.021276010416,
9.569595877727998
],
[
4.167181673456,
9.616506626511999,
4.18625659672
],
[
4.136775545776,
9.657587711247999,
9.594073904255998
],
[
9.538325691024,
4... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_40000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_843_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_9053154439005160266161855 | 9053154439005160266161855149381690355680930760379402103759339308442650203016335360055538478684201218005412092815488459580633605963197790496206608323030376 | 2025-04-16T17:39:46 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -291.862939 | [
[
1.58924009,
-1.32676264,
1.70069606
],
[
0.14674622,
1.53630332,
0.17757273
],
[
-0.22065645,
-0.9830266,
-0.42122266
],
[
-0.04237117,
0.05375544,
0.24514368
],
[
0.3107024,
-0.88602267,
2.81225003
],
[
1.22673499,
0.72405597... | [
[
0.0029530476656422326,
-0.006574893094333187,
0.0079214886331713
],
[
0,
0.0058621447336500805,
-0.002874017433671443
],
[
0,
0,
0.016881604836110214
]
] | true | null | null | null | null | null | 9.661565 | 1.831502 | null | CO_4415474527902367704889329 | 4415474527902367704889329000371943000909551390714193740692150711476035443471896017057107381152888218767131605906345514022290692637443102329712749272205737 | 7167425983729840441173309878615708975316138440196545294749343463981145363526130120660966130677740382550626619091390448819848707964832876674704537506630336 | [
[
10.937456,
0,
0
],
[
0,
10.937456,
0
],
[
0,
0,
10.937456
]
] | [
[
1.432248925744,
7.267195764992,
0.8132545408799999
],
[
7.620617780719999,
10.45653605968,
2.395390363648
],
[
3.377967660864,
3.984110534928,
10.81506586736
],
[
7.126868204511999,
1.679971366688,
6.372489989279999
],
[
7.7370251249279995,
6... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_80000_of_100000_of_AIMD_NVT_simulation_for_normal_structure_at_3374_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_9069131586059882016058137 | 9069131586059882016058137859949459227525397007468850980705411774392914520875773611139432840454929726052327559915088404321244378721132803638796419310805221 | 2025-04-16T21:52:07 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -296.240885 | [
[
-0.97261346,
-0.16676844,
-1.20511235
],
[
-0.23306538,
-1.02094521,
-0.48975271
],
[
1.80730385,
2.22879449,
-1.40979791
],
[
-0.09014536,
-0.23340213,
-0.12173475
],
[
1.8325002,
-0.12200835,
-0.26257588
],
[
-0.37468274,
-0... | [
[
0.011832176018480571,
0.0011663020017524401,
-0.010217882858523859
],
[
0,
0.02383937710995215,
-0.0006700209864902306
],
[
0,
0,
0.014114227892495786
]
] | true | null | null | null | null | null | 4.872879 | 1.629946 | null | CO_1274887744811983473927523 | 12748877448119834739275232560300905537082251345495737245109237984327856312530105853138761844602295520904562583218159588727679998646367953365809667256777243 | 6507449804520112444520412219714884521162205340169876688659866358739468261392879141907352368652466467832917620189194737356852784728409859534694234714310072 | [
[
14.376489,
5.400802,
12.278445
],
[
0,
8.878206,
-0.014597
],
[
0,
0,
8.817304
]
] | [
[
10.127977723698,
4.703002530202,
16.301877722905
],
[
6.027299883783,
3.0274850148839993,
12.335599946994
],
[
10.407054128166001,
11.20431509724,
9.386353741044001
],
[
1.532289327087,
0.957556345274,
4.696914640960999
],
[
13.628350888929,
... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_28_of_32_of_Vacancy_AIMD_NVT_simulation_at_300_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_9393540383927111534172696 | 9393540383927111534172696195025187707987996572242472334797413163849811112401133883897379917094765901530060851016257228365856842002908114218191997577458846 | 2025-04-16T17:55:48 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -334.752839 | [
[
-0.05608486,
0.22205158,
0.76935161
],
[
-0.01888349,
-0.39272405,
-0.9042274
],
[
0.63341275,
0.13572596,
0.61453898
],
[
-0.62881564,
-0.64912649,
0.67214473
],
[
-0.1239388,
0.09813615,
0.61141627
],
[
0.27512199,
0.1956742... | [
[
-0.008155058069363137,
0.0028645021281788513,
0.0015321375734307558
],
[
0,
-0.00929991953231727,
-0.0009145912385541658
],
[
0,
0,
-0.003739317358786915
]
] | true | null | null | null | null | null | 1.588073 | 0.856431 | null | CO_4897628015404046473746192 | 489762801540404647374619242906580867269122015069765305664533778347431013932419705804348466650294995660789567950684373614360434908283965774121245817934227 | 10479678087223464108231205442643995884515417344752860549240168696342523145271668275432855490335296126171048395098068653929205251298393917333979039271395608 | [
[
10.993485,
-0.104697,
0.017511
],
[
0,
11.038093,
-0.119997
],
[
0,
0,
10.937763
]
] | [
[
4.960249438515,
5.185258424017,
5.88286176231
],
[
5.030882579639999,
5.198515819158,
0.53691460368
],
[
4.963283640375,
10.658942579694001,
5.678566816431001
],
[
5.04987932172,
10.777649390522,
0.281883379506
],
[
10.52936205027,
4.95393342... | [
true,
true,
true
] | Si63 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 63 | 1 | 3 | [
1,
1,
1
] | [
"test_Snapshot_14_of_32_of_Vacancy_AIMD_NVT_simulation_at_3374_K"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_2880011993186546540081721 | 2880011993186546540081721034271668762647262739604030985890914899407946014877962392159725282361827785427377347565362398293532302419485977474857687904803749 | 2025-04-16T15:44:21 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -344.7408 | [
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],
[
0,
0,
0
],... | [
[
0.028559058730461787,
0,
0
],
[
0,
0.06206055441025694,
0
],
[
0,
0,
0.028559058730461787
]
] | true | null | null | null | null | null | 0 | 0 | null | CO_5941427076153571879847767 | 5941427076153571879847767637305737347494435621317134526806014955618417444364337942722164042253533067959152403205757729524694134384156898979541220732197580 | 12700985337126673318584786507751135850413060145289013560348909563692371365440704535543414239479348148461252879504980285050050016144243814297232062565496043 | [
[
10.937456,
0,
0
],
[
0,
10.260243,
0
],
[
0,
0,
10.937456
]
] | [
[
0,
0,
0
],
[
0,
0,
5.468728
],
[
0,
5.1301215,
0
],
[
0,
5.1301215,
5.468728
],
[
5.468728,
0,
0
],
[
5.468728,
0,
5.468728
],
[
5.468728,
5.1301215,
0
],
[
5.468728,
5.1301215,
5.468728
]... | [
true,
true,
true
] | Si64 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
... | 64 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_2x2x2_cell_mode_1_strain_-0.06"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
PO_9573486882686463290628358 | 9573486882686463290628358124703330455297724255898549112395394623196921784605773013207016171931533852594618864142932232452128952442255281874301850632458703 | 2025-04-16T15:43:58 | DS_lvjng6g41bwy_0 | 1 | VASP | DFT-PBE | -184.718081 | [
[
0.00684328,
0.01878958,
0.01564654
],
[
-0.0083981,
0.0038068,
0.00564262
],
[
-0.00164285,
0.02832406,
-0.02051009
],
[
-0.02516487,
0.00452674,
0.01604964
],
[
-0.01314312,
0.00445465,
0.00142841
],
[
-0.00339984,
-0.0084813... | [
[
-0.014488663708255255,
-0.0002574492066886113,
0.0015742033851053436
],
[
0,
-0.004156452043767084,
0.0022713482476001442
],
[
0,
0,
-0.000242889320033698
]
] | true | null | null | null | null | null | 0.036107 | 0.02416 | null | CO_4051662838997316932269074 | 4051662838997316932269074438275013828181249858768639537240481214314978074697560223998609112808021041010271887885769272615802783985545619329873174416068573 | 4167082247232866501712664081248828959258181233149029127502047245482281060882954265624386286266728640986671618059794949001891170339156630468620186891274474 | [
[
6.674003,
0,
-0.564056
],
[
-2.28823,
8.319454,
-0.564056
],
[
0,
0,
26.510643
]
] | [
[
4.17104660777,
1.857509452942,
6.565534684710999
],
[
5.114526594155999,
5.449117578190001,
7.530245871122999
],
[
0.687652246792,
0.609042268978,
9.718911761888002
],
[
-0.6210028029870001,
7.540104188188,
7.464862606557
],
[
1.775770915884,
... | [
true,
true,
true
] | Si36 | Si | A | [
"Si"
] | [
1
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | 36 | 1 | 3 | [
1,
1,
1
] | [
"test_Si_surface_mp_Si_mp-149__3_2_1_"
] | null | data/MD/5428/MD_3029330070173112270945428.json | null | null | null | {"input": {"energy-convergence": {"value": 1e-05, "units": "eV"}, "forces-convergence": {"value": 0.02, "units": "eV/Ang"}, "k-point-mesh": "4x4x4", "kinetic-energy-cutoff": {"value": 520, "units": "eV"}}, "hash": "3029330070173112270945428248346756104262166913948615023730061846371048907385446860933213732224086768570944475097288834560418435999319412793966686182956189", "id": "MD_3029330070173112270945428"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.