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_1056961707679843792531201 | 105696170767984379253120138234122253740545014565611990803995171795342642040560564268219268566252928812546128516958318429106945739499364319788820486631019 | 2025-04-16T16:48:30 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.623007 | [
[
-0.006032,
-0.096149,
0.02227
],
[
-0.048043,
0.013463,
-0.097071
],
[
0.082153,
0.144785,
-0.111024
],
[
-0.079783,
-0.021175,
0.055021
],
[
0.295361,
-0.017059,
0.009735
],
[
-0.012059,
-0.072533,
-0.067375
],
[
... | [] | null | null | null | null | null | null | 1.615917 | 0.43633 | null | CO_8823144436788233215370624 | 8823144436788233215370624039852577046183448024008985715721618870934496193201813010979860721012586335042069591714201257440900186735272742806054071013379679 | 9292882560552240627013300273785206653596810629267051885053542023627984633500443001862760409576603823782223285170098066234401611572155160782365042120880336 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.34736,
4.49663,
11.80963
],
[
8.2323,
4.46614,
5.18663
],
[
4.28371,
8.45478,
6.64908
],
[
4.2026,
8.77734,
0.28886
],
[
2.1534,
2.55996,
1.87935
],
[
6.34153,
6.57565,
3.20049
],
[
1.78574,
7.16019,
9.30... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_449"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1057476431181189984708601 | 10574764311811899847086018382017618450064290514561978610282693970275859097033924496157226645233830100199641006046543155589877489104790945847377037888203215 | 2025-04-16T16:55:35 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,226.381714 | [
[
-0.08703599870204926,
-0.7821099758148193,
-1.1995290517807007
],
[
0.12476799637079239,
0.3424470126628876,
-0.8846240043640137
],
[
0.4143669903278351,
-1.5799880027770996,
0.7476599812507629
],
[
0.33383500576019287,
-0.17579099535942078,
-0.410735011... | [
[
-28.359928131103516,
6.7581610679626465,
15.066598892211914
],
[
6.7581610679626465,
-10.02502155303955,
7.368414402008057
],
[
15.066598892211914,
7.368414402008057,
-45.75481033325195
]
] | true | null | null | null | null | null | 5.433182 | 1.192827 | null | CO_1315343167754925559425493 | 13153431677549255594254934351138769304534980072989037422158553102544966229654744169359411184998804499020108348016479227578896453264130267119488689145517515 | 12274125144152705187062138289071301168812504578909148264669579032664546260095819654082211589215854193894879180823509761420139501454159920319466971180943854 | [
[
17.687707901000977,
0,
0
],
[
-0.07507473230361938,
18.349567413330078,
0
],
[
-0.3264867961406708,
-1.213576316833496,
26.473983764648438
]
] | [
[
8.326089859008789,
4.675489902496338,
13.089859962463379
],
[
8.446900367736816,
3.4769699573516846,
26.291759490966797
],
[
9.119379997253418,
13.952190399169922,
12.342659950256348
],
[
7.911550045013428,
13.482489585876465,
26.37775993347168
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_147"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1018210321697232044650836 | 10182103216972320446508360622825766828228532665425143322465131500319328860686700749309027248739291439785626501761205579065061404951334010583689688594270033 | 2025-04-16T17:54:22 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.618927 | [
[
-0.2005009949207306,
-0.024755999445915222,
0.20377600193023682
],
[
0.19638599455356598,
-0.03698499873280525,
0.0167820006608963
],
[
-0.10229899734258652,
0.0804390013217926,
-0.13562799990177155
],
[
-0.11603700369596481,
-0.02457600086927414,
-0.192... | [
[
-5.9470624923706055,
1.2841256856918335,
-1.0101274251937866
],
[
1.2841256856918335,
-7.486169815063477,
0.10290909558534622
],
[
-1.0101274251937866,
0.10290909558534622,
-8.811050415039062
]
] | true | null | null | null | null | null | 2.030339 | 0.476986 | null | CO_5378357706305835584636996 | 5378357706305835584636996435297682265144454372208809276055809348402720009307295931511564098908745067908976859841786077176743689624023011265982888734200114 | 3125727203433276859719022721108322154918779658340526391223688506025307185264971145766821308805193900371646708658746842464687596570804723185287062623513213 | [
[
8.80748176574707,
0,
0
],
[
-0.037382982671260834,
9.13705062866211,
0
],
[
-0.16257202625274658,
-0.6042925715446472,
13.182551383972168
]
] | [
[
0.03957999870181084,
3.9742300510406494,
12.217009544372559
],
[
8.441630363464355,
4.810420036315918,
5.5672101974487305
],
[
4.580719947814941,
8.536529541015625,
7.465099811553955
],
[
4.312300205230713,
9.057270050048828,
0.7499399781227112
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_291"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4610103598383199125424122 | 4610103598383199125424122283645614844140402596644293256685988027791558264726327596119497896032050588264891498642119830500054085551877941671104319497920472 | 2025-04-16T18:30:08 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.257095 | [
[
0.18193399906158447,
-0.4463390111923218,
-0.6560590267181396
],
[
-0.24210700392723083,
-0.21239399909973145,
0.04737500101327896
],
[
-0.6920549869537354,
-0.03423599898815155,
0.05404699966311455
],
[
-0.37520700693130493,
-0.4248409867286682,
-0.0980... | [
[
-3.7267062664031982,
-6.001634120941162,
2.825439929962158
],
[
-6.001634120941162,
4.137018203735352,
-1.7533695697784424
],
[
2.825439929962158,
-1.7533695697784424,
-2.7282967567443848
]
] | true | null | null | null | null | null | 3.760146 | 1.384346 | null | CO_6467604158021128968371005 | 6467604158021128968371005600550280430829266712283167866608874870168365448994374628145400467673383446959498672436594512938303943316067234655163929933903074 | 6334045004260360450728949426702717764934251754246267063298168926274764883423742628350774944868959174482055083645054020541674579074618555634691652372931830 | [
[
8.833693504333496,
0,
0
],
[
-0.0374942384660244,
9.164243698120117,
0
],
[
-0.16305586695671082,
-0.6060910224914551,
13.221784591674805
]
] | [
[
2.150049924850464,
6.890779972076416,
11.184829711914062
],
[
0.23145000636577606,
0.2512199878692627,
10.452030181884766
],
[
2.783050060272217,
0.6207200288772583,
7.348589897155762
],
[
2.6019699573516846,
2.495229959487915,
0.6938899755477905
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_200"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4615013653514594012416381 | 4615013653514594012416381354952270775354234297759187190879953189396172809430193267749860084040336589284921305086081505218541743987484660609791239671239042 | 2025-04-16T17:45:43 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.688049 | [
[
-0.0282600000500679,
0.36058899760246277,
0.012741000391542912
],
[
0.13196800649166107,
-0.11772499978542328,
0.23239900171756744
],
[
0.06760700047016144,
0.0815029963850975,
0.250328004360199
],
[
0.12146899849176407,
-0.3936859965324402,
-0.227520003... | [
[
-9.496929168701172,
-1.9078559875488281,
6.105534076690674
],
[
-1.9078559875488281,
-5.366325855255127,
-2.2406716346740723
],
[
6.105534076690674,
-2.2406716346740723,
-9.156204223632812
]
] | true | null | null | null | null | null | 4.150211 | 1.216796 | null | CO_1233291048085241029113671 | 12332910480852410291136713332420245849649306628110981372497978853700790769174562762343155041316935353688693785753358076392411375024714916150889483879859506 | 6233841020693091717560727109905389763711678641649816912337906512037483143876199598273878391829169814811419604711459535391763269278869605128288827249032195 | [
[
8.87130069732666,
0,
0
],
[
-0.037653859704732895,
9.20325756072998,
0
],
[
-0.16375002264976501,
-0.608671247959137,
13.278071403503418
]
] | [
[
5.362400054931641,
8.179019927978516,
6.926159858703613
],
[
4.545899868011475,
4.233570098876953,
4.340089797973633
],
[
0.6877300143241882,
2.7237799167633057,
6.113450050354004
],
[
6.169839859008789,
6.550660133361816,
1.7898000478744507
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_248"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4614474641064199951666930 | 4614474641064199951666930250112529681930595549959556576900963193941711169696393784504097759051108328455238785739947951686568920298671909714601880187784548 | 2025-04-16T18:30:27 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,227.225342 | [
[
0.7180669903755188,
0.4424020051956177,
-0.9838730096817017
],
[
0.1270660012960434,
-0.3828069865703583,
-0.3131830096244812
],
[
-0.5338690280914307,
-0.26958900690078735,
-0.4738210141658783
],
[
1.1282659769058228,
0.21846899390220642,
0.236568003892... | [
[
-64.52934265136719,
0.06752882152795792,
-5.209973335266113
],
[
0.06752882152795792,
-20.01998519897461,
4.532347679138184
],
[
-5.209973335266113,
4.532347679138184,
-37.886539459228516
]
] | true | null | null | null | null | null | 5.398778 | 1.204478 | null | CO_3950018368757885114416307 | 3950018368757885114416307883463878884695722793567601446374613303718195824513125227209440884386343255779636066769710304805068198681661098795673386202562672 | 12693691280974736953917309067843351957560915346352869446507106895788859494583602657912175445262521905783304764007935455918786596920123304834067478595895200 | [
[
17.632638931274414,
0,
0
],
[
-0.07484099268913269,
18.292438507080078,
0
],
[
-0.32547032833099365,
-1.209797978401184,
26.391559600830078
]
] | [
[
9.3341703414917,
3.319119930267334,
12.772350311279297
],
[
8.35241985321045,
3.354449987411499,
26.25255012512207
],
[
6.817019939422607,
15.356220245361328,
13.080650329589844
],
[
6.170670032501221,
15.234219551086426,
1.5369399785995483
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_85"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4608020769200992476319823 | 4608020769200992476319823670150424988887909403201736214435804818019306407253973950856756161722128950405854204567059245295001547091897030948076849282400113 | 2025-04-16T16:02:27 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.172501 | [
[
0.001500000013038516,
-0.689864993095398,
0.11585099995136261
],
[
0.33365198969841003,
-0.249332994222641,
-0.24819500744342804
],
[
0.6142860054969788,
-0.27255699038505554,
-0.6903619766235352
],
[
-0.15214699506759644,
0.4576849937438965,
0.438971012... | [
[
14.374801635742188,
2.8106398582458496,
-1.4185700416564941
],
[
2.8106398582458496,
4.554566860198975,
0.49811190366744995
],
[
-1.4185700416564941,
0.49811190366744995,
-2.730287551879883
]
] | true | null | null | null | null | null | 3.578175 | 1.26074 | null | CO_2757440549209632675593135 | 2757440549209632675593135953061396466194470523624755221159241854030008304071454176627639334076021841323094355284298359599681682559637581980282040941480199 | 11431641480113834016342586493920696703521794693785081876748420303413963894413883602724009843413924302467454831415878069619649627265557414009352259098232885 | [
[
8.731241226196289,
0,
0
],
[
-0.03705938532948494,
9.057957649230957,
0
],
[
-0.1611647605895996,
-0.5990616679191589,
13.068439483642578
]
] | [
[
1.655060052871704,
2.2701199054718018,
12.659150123596191
],
[
1.3992199897766113,
1.242550015449524,
9.278440475463867
],
[
6.685619831085205,
6.1697797775268555,
12.814350128173828
],
[
6.7949299812316895,
1.1629300117492676,
0.3863300085067749
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_184"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1018966210825898233624372 | 10189662108258982336243724266231511100328688185872165428773071119326155406881903950261798053920470364037136140268314365975963046384322509912645888050077422 | 2025-04-16T19:02:16 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -154.799866 | [
[
0.4972609877586365,
-0.4066869914531708,
0.1318109929561615
],
[
0.8532729744911194,
-0.041524000465869904,
0.4347440004348755
],
[
-0.8137519955635071,
0.3705649971961975,
-0.10565300285816193
],
[
-0.4544309973716736,
0.45155900716781616,
-0.3277679979... | [
[
-19.42323112487793,
-1.75552237033844,
-4.175056457519531
],
[
-1.75552237033844,
-5.748319149017334,
0.6362789869308472
],
[
-4.175056457519531,
0.6362789869308472,
-17.839160919189453
]
] | true | null | null | null | null | null | 3.903744 | 0.949272 | null | CO_1030642948244499391272807 | 10306429482444993912728076229978075178929605480605009573971820134212757684411571545482299509721820647558643943824853069600299905370085779095695141221779755 | 12132059249415391174540218896092358377581239315267645926086443637648606469035719323300230448311227491373568390688173727447291459741001824708648772903077491 | [
[
8.90740966796875,
0,
0
],
[
-0.037807125598192215,
9.240717887878418,
0
],
[
-0.16441653668880463,
-0.6111487746238708,
13.332118034362793
]
] | [
[
8.430359840393066,
4.721560001373291,
12.61968994140625
],
[
6.373499870300293,
6.89955997467041,
9.84784984588623
],
[
2.9408299922943115,
7.498899936676025,
6.328169822692871
],
[
2.2923200130462646,
6.3614301681518555,
11.863089561462402
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_39"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1018929345958436829280833 | 10189293459584368292808333823559278636266316527467717455585738550367102946705598686174053622749793289274847310200660596506726161141959421408906828469482999 | 2025-04-16T18:33:37 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,221.153687 | [
[
-0.24747000634670258,
-0.31202399730682373,
-0.4800179898738861
],
[
-0.5402359962463379,
0.24148699641227722,
0.3607870042324066
],
[
-0.33045700192451477,
-0.019778000190854073,
0.11706700176000595
],
[
0.11684700101613998,
-0.12142200022935867,
-0.079... | [
[
-54.359619140625,
5.859082221984863,
2.821620225906372
],
[
5.859082221984863,
-75.0676040649414,
21.867082595825195
],
[
2.821620225906372,
21.867082595825195,
-67.916259765625
]
] | true | null | null | null | null | null | 4.205032 | 1.173011 | null | CO_9879395288840601490789165 | 9879395288840601490789165062845768712102804966018403918789621850794379675687322666020933538523005594534144192913081085774133851657461744919574560064103315 | 12847472434063759210419347239189135242988171103656987540660824735663172404557265558803654896797821459760700672885126586560631287292704921943864900153988485 | [
[
17.92180633544922,
0,
0
],
[
-0.07606834918260574,
18.592424392700195,
0
],
[
-0.3308078944683075,
-1.2296379804611206,
26.82436752319336
]
] | [
[
6.527919769287109,
0.8352000117301941,
18.57925033569336
],
[
10.22014045715332,
5.735630035400391,
0.07599999755620956
],
[
9.1497802734375,
13.444720268249512,
13.267550468444824
],
[
8.4753999710083,
12.82942008972168,
25.807249069213867
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_100"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1059395376367115022947172 | 10593953763671150229471723566077285209761241788991840397404210323634030249293118463370715291216196941387339775701010659954838182164488178070784774816765802 | 2025-04-16T15:44:31 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.498128 | [
[
0.050198,
0.033768,
0.084699
],
[
-0.091882,
-0.075861,
-0.067555
],
[
0.042751,
0.036496,
-0.025192
],
[
0.049181,
0.011768,
0.083903
],
[
0.167213,
-0.089212,
-0.221866
],
[
0.046498,
0.099737,
-0.121068
],
[
0.0... | [] | null | null | null | null | null | null | 2.28667 | 0.51299 | null | CO_1307293323209842085270464 | 13072933232098420852704649907103907431904767667472315537679190785747256962097146806873399752212366819333944083790617993994004726569726841660217025278261205 | 12234091229645400519604934342409839868472138349678861892607964495097166026970093329532034190656965155963947137206798637640848274010352614480886146279798012 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.3593,
4.43919,
11.78327
],
[
8.2587,
4.52184,
5.16134
],
[
4.26153,
8.52634,
6.60476
],
[
4.20477,
8.74905,
0.23931
],
[
2.15648,
2.53468,
1.90627
],
[
6.31008,
6.54818,
3.28533
],
[
1.82353,
7.11371,
9.3... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_507"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1060088084455194691006378 | 10600880844551946910063786242590644236706245668271158896558138568665065057809764988298319820454046181703906677940109335842372876504322582893537244150923901 | 2025-04-16T16:54:22 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.180298 | [
[
0.1425040066242218,
0.473471999168396,
-0.6603059768676758
],
[
0.5225309729576111,
0.06164399906992912,
-0.131741002202034
],
[
0.09064599871635437,
-0.1511099934577942,
0.22639200091362
],
[
-0.2584089934825897,
0.7968059778213501,
0.5150610208511353
... | [
[
2.582530975341797,
-3.9632112979888916,
-2.053778886795044
],
[
-3.9632112979888916,
-13.546911239624023,
3.5163462162017822
],
[
-2.053778886795044,
3.5163462162017822,
-13.812243461608887
]
] | true | null | null | null | null | null | 3.975882 | 1.201736 | null | CO_2452044383952069894683206 | 2452044383952069894683206792043648992012530578710138013174603831196752957127723668015217371558338678626007899436973892335949266495730701039427237761276517 | 7080889004095012993924021050336114246326690227815058090926812744839455926154301529596039735117037038935368693794235630230215557720761342996216855348249901 | [
[
8.867425918579102,
0,
0
],
[
-0.037637416273355484,
9.199237823486328,
0
],
[
-0.16367851197719574,
-0.6084054708480835,
13.272273063659668
]
] | [
[
8.619779586791992,
3.1133899688720703,
12.84967041015625
],
[
7.8866400718688965,
3.5880799293518066,
5.820340156555176
],
[
6.792049884796143,
6.58568000793457,
7.690680027008057
],
[
6.0806498527526855,
2.1378400325775146,
0.21547000110149384
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_97"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4641150312911700026738451 | 4641150312911700026738451355997560014898089747056865773072795411365567972071066321778497792642442187936488875838242737637893547631790310402128167884557671 | 2025-04-16T16:09:21 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -158.777328 | [
[
-0.015316000208258629,
0.1192839965224266,
0.030812999233603477
],
[
0.34658899903297424,
0.07663299888372421,
-0.003976000007241964
],
[
0.1937199980020523,
0.33807700872421265,
-0.27417799830436707
],
[
0.00048600000445730984,
-0.39866599440574646,
-0.... | [
[
-0.6654418706893921,
1.158406376838684,
3.359255313873291
],
[
1.158406376838684,
-6.893426895141602,
-2.3417508602142334
],
[
3.359255313873291,
-2.3417508602142334,
-7.456482887268066
]
] | true | null | null | null | null | null | 2.9518 | 0.709446 | null | CO_9286592885148277590305434 | 9286592885148277590305434153706487123739965503485669698778560139743081870533521043036824342083782873205982220522234413170369436573396637381634506543403795 | 10725394280767041264465201607798091367753255068371515967217648195504499526149414309292387277633409947888422952490709884825139254616622470255221105943626914 | [
[
8.850232124328613,
0,
0
],
[
-0.037564437836408615,
9.181401252746582,
0
],
[
-0.16336114704608917,
-0.607225775718689,
13.246538162231445
]
] | [
[
-0.15958000719547272,
3.816070079803467,
12.48169994354248
],
[
7.729060173034668,
4.5929999351501465,
5.983250141143799
],
[
4.4847798347473145,
8.642510414123535,
7.578969955444336
],
[
4.453909873962402,
0.1352899968624115,
0.5818899869918823
],
[... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_18"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4643802256334780572796949 | 4643802256334780572796949087495844906741243419896863212559758885781223042570629649765483382291081872129393985875357133314639680012200941047080323151591636 | 2025-04-16T20:07:31 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.537586 | [
[
0.021728,
-0.161471,
0.002206
],
[
0.023812,
0.096459,
0.018947
],
[
0.083999,
-0.026264,
-0.005001
],
[
-0.023629,
-0.038812,
0.125376
],
[
-0.189527,
-0.093375,
0.030135
],
[
-0.122925,
0.071788,
-0.016915
],
[
-... | [] | null | null | null | null | null | null | 2.112732 | 0.477727 | null | CO_7911148635458846603803135 | 7911148635458846603803135215531193337011618389835021260272926169684805102202919535262927432260128026047011965550446675011453500104631701751085021344726176 | 10417988022038952345646468393921646994658666987403675055995772662031008755932778684389968365112935132105299465118569684850419355445993018740308759826122049 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.38533,
4.49679,
11.85512
],
[
8.20672,
4.45701,
5.17631
],
[
4.25326,
8.49715,
6.64221
],
[
4.17878,
8.80036,
0.22404
],
[
2.23757,
2.56306,
1.86643
],
[
6.35482,
6.56127,
3.26341
],
[
1.79365,
7.14887,
9... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_418"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4628862427296105314376269 | 4628862427296105314376269938717507989792757353052907176697237503193583711434413285847743731647418911577837038892555165152558822930145238498386938917563806 | 2025-04-16T16:08:11 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -159.067993 | [
[
0.20173600316047668,
-0.25972700119018555,
0.08744999766349792
],
[
-0.10863900184631348,
-0.3801819980144501,
0.21727199852466583
],
[
-0.28686800599098206,
-0.03139200061559677,
-0.1422329992055893
],
[
-0.2670240104198456,
-0.17743100225925446,
0.1779... | [
[
-4.703097343444824,
-0.3102039098739624,
2.0411808490753174
],
[
-0.3102039098739624,
-5.330740451812744,
-3.5518524646759033
],
[
2.0411808490753174,
-3.5518524646759033,
-4.586602687835693
]
] | true | null | null | null | null | null | 2.01377 | 0.653318 | null | CO_8090966090790335650457139 | 8090966090790335650457139174937289936892516644098171309368808360801307335241651601461526680708319278999139537593801243677458250763982501133114012986966185 | 7127475311504603966593692013123947739252272921733158887936324576241685329057204809388686660315024605940630156010272940982003633095135613054307231990623480 | [
[
8.962423324584961,
0,
0
],
[
-0.038040630519390106,
9.29779052734375,
0
],
[
-0.16543200612068176,
-0.614923357963562,
13.414460182189941
]
] | [
[
8.475709915161133,
4.2677202224731445,
12.46895980834961
],
[
0.15741999447345734,
4.740320205688477,
6.087480068206787
],
[
4.8524699211120605,
-0.16794000566005707,
7.658989906311035
],
[
4.2321600914001465,
8.985540390014648,
0.4053399860858917
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_217"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4637506694288497942061062 | 4637506694288497942061062098267557462047150315487356883096164685599793518974063217110966283397151328063040265850928193365083786839558955866680302785666889 | 2025-04-16T20:49:43 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -155.980103 | [
[
-0.16026799380779266,
-0.057659998536109924,
0.40282899141311646
],
[
0.2582939863204956,
-0.25373101234436035,
0.11573000252246857
],
[
0.4256129860877991,
0.26418301463127136,
-0.19686099886894226
],
[
-0.2483689934015274,
0.004288000054657459,
-0.6851... | [
[
-6.9459943771362305,
-4.449185371398926,
-5.453108787536621
],
[
-4.449185371398926,
-13.771492958068848,
1.3207448720932007
],
[
-5.453108787536621,
1.3207448720932007,
-13.12955379486084
]
] | true | null | null | null | null | null | 3.25523 | 0.906469 | null | CO_6455170483201765762582140 | 6455170483201765762582140436560372593668768237056290976202464240995258362536083204571409010365207525393238671519517793485723024060674177060409454349977907 | 10995554027291212642764379413782960487055189010273415353749055089233606344016458305015412698504638048131865781250177799742783102111224153002164803929696542 | [
[
8.883979797363281,
0,
0
],
[
-0.037707675248384476,
9.216410636901855,
0
],
[
-0.16398406028747559,
-0.6095411777496338,
13.297049522399902
]
] | [
[
6.880879878997803,
6.878849983215332,
0.059709999710321426
],
[
2.2693400382995605,
7.190380096435547,
0.2434699982404709
],
[
3.9300599098205566,
-0.08620999753475189,
7.265460014343262
],
[
3.9753100872039795,
0.5576500296592712,
0.9545000195503235
]... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_70"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4632081869093704832154633 | 4632081869093704832154633129521981168844581571053005335776490909824204742551628134276335936181822068148313254984519263832224791560377464368727845539051448 | 2025-04-16T21:56:50 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,218.913208 | [
[
0.36662599444389343,
-0.062212999910116196,
-0.06182900071144104
],
[
-0.7323669791221619,
-2.6862070560455322,
0.7374269962310791
],
[
-0.03627299889922142,
0.457720011472702,
0.3561779856681824
],
[
0.476500004529953,
0.24394899606704712,
0.24126900732... | [
[
-25.508607864379883,
10.587496757507324,
11.383926391601562
],
[
10.587496757507324,
-72.80323791503906,
3.14166259765625
],
[
11.383926391601562,
3.14166259765625,
-62.14257049560547
]
] | true | null | null | null | null | null | 4.279671 | 1.218224 | null | CO_8637872491494288237868066 | 8637872491494288237868066063152071530555118826277414896608836265609237578274151367670618522864544839704678870837998844636414995562967728470989751792855818 | 6474931887076227310421884938271278449214250347390325204168235967744500346732389958155454189918855914997140872146507170150399212203542480731268056116410140 | [
[
17.82991600036621,
0,
0
],
[
-0.07567832618951797,
18.497095108032227,
0
],
[
-0.3291117250919342,
-1.2233332395553589,
26.686830520629883
]
] | [
[
9.190839767456055,
3.937390089035034,
12.404680252075195
],
[
11.611989974975586,
5.8208699226379395,
25.983379364013672
],
[
8.700289726257324,
12.991049766540527,
12.517979621887207
],
[
6.411620140075684,
12.933250427246094,
1.9762200117111206
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_111"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4650752264618873932824513 | 4650752264618873932824513916567228982734994889100113201670909234032905603197671094904490256431275767440639331183168831161110171464718046934856014475133696 | 2025-04-16T21:43:16 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.936447 | [
[
0.17453299462795258,
0.050843000411987305,
-1.0258419513702393
],
[
0.45070600509643555,
-0.20182499289512634,
-0.8911629915237427
],
[
0.19296599924564362,
0.32376399636268616,
-0.3937459886074066
],
[
-0.16463899612426758,
-0.17556199431419373,
0.19375... | [
[
-5.03504753112793,
-1.8831554651260376,
2.918516159057617
],
[
-1.8831554651260376,
-3.8635475635528564,
1.7465252876281738
],
[
2.918516159057617,
1.7465252876281738,
4.407526016235352
]
] | true | null | null | null | null | null | 3.964711 | 1.170039 | null | CO_9761067612052572376472489 | 9761067612052572376472489276468270855588845210655269188230251112666061437453944723243057824120959717124448937129957121100002495613437472233184925342789377 | 3204587932060894548475618593262575351860698822509914305021859073121279507932871293346987219130236235994109478003610416869062264266712817324961279307262257 | [
[
8.85360050201416,
0,
0
],
[
-0.03757873550057411,
9.184895515441895,
0
],
[
-0.1634233146905899,
-0.6074568629264832,
13.251580238342285
]
] | [
[
8.620969772338867,
4.133440017700195,
0.4105899930000305
],
[
8.677820205688477,
4.630340099334717,
6.910140037536621
],
[
1.9543499946594238,
1.3153799772262573,
7.28685998916626
],
[
4.829179763793945,
8.378179550170898,
0.461650013923645
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_282"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4647803149732782116550632 | 4647803149732782116550632676673976533956519846219663709747682626479227197146269057444155667162069342063187387899001320701716346853113688941465586490647786 | 2025-04-16T17:04:26 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -154.071365 | [
[
0.002256999956443906,
0.036315999925136566,
-0.021738000214099884
],
[
0.04711399972438812,
-1.4575250148773193,
2.0551819801330566
],
[
-0.24500200152397156,
0.5092930197715759,
0.1844940036535263
],
[
0.6048370003700256,
0.018743999302387238,
-0.253827... | [
[
0.21317896246910095,
-0.2706030011177063,
5.683740139007568
],
[
-0.2706030011177063,
-4.844411373138428,
-2.894609212875366
],
[
5.683740139007568,
-2.894609212875366,
6.856949329376221
]
] | true | null | null | null | null | null | 4.722655 | 1.327724 | null | CO_4094011897892555228639333 | 4094011897892555228639333576784591815167743836361775971987554336107933515679094356718381708437785248542379133872600571471695465810869250359216271857112081 | 11491174150092337214146831392559118838482456925181482379377306843859706629376505559885439578114121839677867054814380082884055542317180440287865187976654848 | [
[
8.875041961669922,
0,
0
],
[
-0.03766974061727524,
9.207138061523438,
0
],
[
-0.1638190746307373,
-0.6089279651641846,
13.283671379089355
]
] | [
[
7.442240238189697,
2.8956799507141113,
0.6451600193977356
],
[
8.395719528198242,
0.5771099925041199,
9.63506031036377
],
[
4.1952900886535645,
8.585519790649414,
12.491470336914062
],
[
5.841829776763916,
5.855319976806641,
10.986069679260254
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_167"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4648295569836145873706206 | 4648295569836145873706206342080625338108566396166859313252620171316291008468430717305250394416454761150019387974785404797752236557868693484824922738496363 | 2025-04-16T20:09:34 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -154.69812 | [
[
0.4494920074939728,
-0.1356229931116104,
0.18859900534152985
],
[
0.3377400040626526,
-0.2888700067996979,
-0.30773600935935974
],
[
-0.243709996342659,
-0.11302000284194946,
-0.2105109989643097
],
[
-0.32762399315834045,
0.05907600000500679,
0.014125999... | [
[
-9.506235122680664,
4.3601579666137695,
0.7308410406112671
],
[
4.3601579666137695,
3.2398178577423096,
3.005037784576416
],
[
0.7308410406112671,
3.005037784576416,
-7.574891090393066
]
] | true | null | null | null | null | null | 4.365123 | 1.061827 | null | CO_3953758465987639708538864 | 3953758465987639708538864770694198952560905338878020910026665885442126301840164412000340189265607582324461496443856835996002174504891633021429326567942806 | 10989600871718157788765818217182869221705404910556296421701313566074061030730104644018988454297558492411918472028020362453770819251168071639556338292741977 | [
[
8.685033798217773,
0,
0
],
[
-0.03686325624585152,
9.01002025604248,
0
],
[
-0.16031183302402496,
-0.5958912372589111,
12.99927806854248
]
] | [
[
8.15569019317627,
3.579349994659424,
12.82526969909668
],
[
8.43358039855957,
4.559959888458252,
6.076769828796387
],
[
4.356460094451904,
8.633689880371094,
6.732089996337891
],
[
4.707240104675293,
0.22096000611782074,
0.22699999809265137
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_25"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1019665538660501620088355 | 10196655386605016200883552311605485447926899096608758111606950400901856387629261894454088247396950976323510045586154343341006571646559568696288784406587121 | 2025-04-16T21:29:37 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -156.024643 | [
[
-0.415132999420166,
-0.0856660008430481,
-0.42596501111984253
],
[
0.25103700160980225,
0.4537529945373535,
-0.06414800137281418
],
[
0.1521109938621521,
0.09599699825048447,
0.01656699925661087
],
[
-0.1430869996547699,
-0.1463630050420761,
-0.094866000... | [
[
2.3223958015441895,
4.122719764709473,
12.189502716064453
],
[
4.122719764709473,
3.8414700031280518,
-2.0016565322875977
],
[
12.189502716064453,
-2.0016565322875977,
1.929809331893921
]
] | true | null | null | null | null | null | 4.51052 | 1.174887 | null | CO_5516002892505967829695513 | 5516002892505967829695513172748926500212429673891979942658731555526756305028777934071446731541991728017292316831367539012263036728357473353118376412251764 | 3919629249481010481019923784667787328332982188278739184223749881634717176572560380486227787896223754304961922581885897386545612060499995991022991029215891 | [
[
8.582679748535156,
0,
0
],
[
-0.036428824067115784,
8.903837203979492,
0
],
[
-0.1584225445985794,
-0.5888686776161194,
12.846080780029297
]
] | [
[
4.531700134277344,
0.36671000719070435,
0.7813699841499329
],
[
2.052069902420044,
5.711150169372559,
11.45026969909668
],
[
8.110469818115234,
7.891479969024658,
9.646829605102539
],
[
4.457230091094971,
3.6229500770568848,
9.448060035705566
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_33"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1060606586887003702492586 | 10606065868870037024925861997259413413452390599728739878466359979536908274952323407835562290132423021610406494795793657524400391680238629478179068247846276 | 2025-04-16T16:03:49 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -158.534302 | [
[
-0.30937299132347107,
-0.3620080053806305,
0.1390720009803772
],
[
-0.2295050024986267,
-0.4204620122909546,
0.4516249895095825
],
[
0.3682920038700104,
0.015247000381350517,
-0.010161999613046646
],
[
-0.12685300409793854,
0.035225000232458115,
-0.00810... | [
[
-1.7634118795394897,
-1.655608892440796,
-2.3218462467193604
],
[
-1.655608892440796,
-3.1504907608032227,
-0.21420666575431824
],
[
-2.3218462467193604,
-0.21420666575431824,
-1.9620304107666016
]
] | true | null | null | null | null | null | 2.614633 | 0.936306 | null | CO_2893370436968082132045785 | 2893370436968082132045785732899254880183122343609631150573126783105511327265527461727690779966248619746396737451284903352573516962497768756721722412488292 | 11037902349459333180802435868302736904919962274640757637688793496579246396164366602301878346187962644608631324009430696961046312004035682317296012108649616 | [
[
8.57492733001709,
0,
0
],
[
-0.03639591857790947,
8.895794868469238,
0
],
[
-0.1582794487476349,
-0.5883367657661438,
12.834477424621582
]
] | [
[
0.07891000062227249,
4.4286298751831055,
12.028070449829102
],
[
8.028989791870117,
4.83636999130249,
5.044620037078857
],
[
3.924139976501465,
8.285639762878418,
7.018290042877197
],
[
3.861180067062378,
8.679699897766113,
0.8218600153923035
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_141"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1060615179287890315826467 | 1060615179287890315826467822796022850087993214065143125873606264496555419925202876890838358035334710788600994291511907930076991595927406098278516320516489 | 2025-04-16T15:43:54 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,220.723999 | [
[
-0.12003999948501587,
-0.32123300433158875,
0.2962160110473633
],
[
-0.0652339980006218,
-0.46880099177360535,
0.21132299304008484
],
[
-0.3305110037326813,
-0.20405900478363037,
-0.06393399834632874
],
[
-0.35351601243019104,
-0.38113299012184143,
0.641... | [
[
-43.48916244506836,
2.3189563751220703,
-0.7833703756332397
],
[
2.3189563751220703,
-66.97894287109375,
19.078561782836914
],
[
-0.7833703756332397,
19.078561782836914,
-54.796607971191406
]
] | true | null | null | null | null | null | 5.509331 | 1.29051 | null | CO_1004694210454762225906517 | 10046942104547622259065170816854759562325623473248098639406362848615132302767887825759414672785694150454895523975661095069915982925737837951439696151410342 | 3395377120658289030244050563177654465244522690960469740321037352641722791592957911675922487021651358746900536122253331496967593772317293241595171806395480 | [
[
17.894678115844727,
0,
0
],
[
-0.07595320791006088,
18.564281463623047,
0
],
[
-0.33030715584754944,
-1.2277767658233643,
26.783763885498047
]
] | [
[
8.4197998046875,
3.995029926300049,
13.183850288391113
],
[
11.420570373535156,
6.175189971923828,
25.837650299072266
],
[
9.657659530639648,
13.562450408935547,
12.889450073242188
],
[
8.52672004699707,
12.468549728393555,
25.360050201416016
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.004_set.000_137"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1060605716879374439284204 | 10606057168793744392842047948682775458274230718747688586386262807110468036771163177952206375646493108981027030623830147120508057821733245912104181138525322 | 2025-04-17T18:37:27 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.516815 | [
[
0.8315179944038391,
0.9537789821624756,
-0.05077499896287918
],
[
0.2883319854736328,
-0.513634979724884,
-0.4103659987449646
],
[
-0.14493900537490845,
-0.15768399834632874,
-0.6597200036048889
],
[
0.44033700227737427,
0.22012899816036224,
0.0556670017... | [
[
18.930082321166992,
2.185485601425171,
-6.58683967590332
],
[
2.185485601425171,
-0.4545741081237793,
3.551624298095703
],
[
-6.58683967590332,
3.551624298095703,
2.905268669128418
]
] | true | null | null | null | null | null | 6.554388 | 1.613364 | null | CO_8597835890980081311719298 | 8597835890980081311719298797459599272529576442790695828164619499469261008780552605570681095245437792926503174448985092130212596808403703872493955038192575 | 11506991766135241319051644162110909914668675856049649581545911528637166182732479720869214019134361838031330094854231746154026040493102945427363281044412764 | [
[
8.728058815002441,
0,
0
],
[
-0.03704587742686272,
9.054656028747559,
0
],
[
-0.16110600531101227,
-0.5988432765007019,
13.063675880432129
]
] | [
[
8.244560241699219,
4.086019992828369,
12.90137004852295
],
[
2.3983800411224365,
5.624599933624268,
6.469850063323975
],
[
3.3572700023651123,
8.513580322265625,
6.782909870147705
],
[
6.322179794311523,
6.866350173950195,
0.5677199959754944
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_155"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4677713204102499846127308 | 4677713204102499846127308266182918652829685846775455956796478633518857404601291105943308144968241388698318508154584575586997382854574463853322148245472512 | 2025-04-16T15:44:34 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,215.890259 | [
[
-0.40915000438690186,
-0.4117429852485657,
-0.4516119956970215
],
[
-0.8788130283355713,
-0.21948400139808655,
0.08427400141954422
],
[
-0.03177100047469139,
-0.06269299983978271,
0.34793201088905334
],
[
0.03549300134181976,
-0.020011000335216522,
-0.16... | [
[
-57.59463882446289,
-10.495709419250488,
2.0576975345611572
],
[
-10.495709419250488,
-48.91029357910156,
30.41543960571289
],
[
2.0576975345611572,
30.41543960571289,
-20.29204559326172
]
] | true | null | null | null | null | null | 5.395056 | 1.207411 | null | CO_2026586640964218032850884 | 2026586640964218032850884669518435418105840349380788055103395769148004794468555727703892548559035568607826842163923063659734325807883861596171975061759993 | 6066908521974543491875323028164779767107627521881024167567455588686264306737421340926652725533710063381912521687184187266449282401113945740208744361282028 | [
[
18.043214797973633,
0,
0
],
[
-0.07658366113901138,
18.71837615966797,
0
],
[
-0.33304888010025024,
-1.2379679679870605,
27.006084442138672
]
] | [
[
8.864330291748047,
9.565400123596191,
10.471670150756836
],
[
10.777039527893066,
6.568379878997803,
2.612689971923828
],
[
14.981340408325195,
14.699090003967285,
20.71681022644043
],
[
13.785840034484863,
14.31449031829834,
10.031880378723145
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_91"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4683062567235650877204229 | 4683062567235650877204229679139215717887343655266218894470018223588472887981494374925216450674433788924513216015466437475422395734053440226261487093709127 | 2025-04-16T19:00:56 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.642782 | [
[
0.029691,
-0.034519,
0.082479
],
[
0.035178,
0.117568,
-0.07377
],
[
0.068268,
0.122694,
0.032777
],
[
-0.076126,
0.075481,
0.072594
],
[
0.132352,
0.054711,
-0.218045
],
[
0.117679,
-0.12777,
0.065227
],
[
-0.0292... | [] | null | null | null | null | null | null | 1.521776 | 0.418506 | null | CO_9618732702254511216762308 | 961873270225451121676230837343050665554072423185066256444447237019985709786138547398723145254904491390764498530020233637755232657558987639287723846893555 | 8025308926580393305040293899539156392942323029371491184969953064569289100682362142129254576281318485825723938627397604154580806644452615969753019633603906 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.32218,
4.45859,
11.81853
],
[
8.18554,
4.47656,
5.19449
],
[
4.25847,
8.44499,
6.60626
],
[
4.17029,
8.73033,
0.22777
],
[
2.18531,
2.5293,
1.92526
],
[
6.26696,
6.58699,
3.22584
],
[
1.79792,
7.14858,
9.... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_274"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4680800251731646190340982 | 4680800251731646190340982346430196243866467897841071440478129095156325665725723085126136680015455193816906036379626205101788114152202957245897784280440080 | 2025-04-16T17:17:21 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.858643 | [
[
0.6719989776611328,
-1.1976840496063232,
-0.7263519763946533
],
[
-0.23906899988651276,
0.30737099051475525,
0.21230199933052063
],
[
0.007184999994933605,
0.03042599931359291,
0.15547600388526917
],
[
0.1683190017938614,
0.10408999770879745,
-0.32920598... | [
[
-19.166187286376953,
-6.001147270202637,
0.48919960856437683
],
[
-6.001147270202637,
-8.478642463684082,
2.0212132930755615
],
[
0.48919960856437683,
2.0212132930755615,
-15.160919189453125
]
] | true | null | null | null | null | null | 2.835584 | 1.134294 | null | CO_1565603365472894223765191 | 1565603365472894223765191057676844435186453163361895533468008093933183743025288618850541312149754519887472601895501395997463683217580454902042535558987563 | 5295384550932407196393664904742461588609379865138678156287343028696414442328532977013982913613956506690907331351963832174131858072636192268654391564959746 | [
[
9.000761985778809,
0,
0
],
[
-0.03820335119962692,
9.337562561035156,
0
],
[
-0.16613967716693878,
-0.6175537705421448,
13.471842765808105
]
] | [
[
5.736040115356445,
2.158950090408325,
10.937049865722656
],
[
7.42041015625,
1.7837799787521362,
4.3331098556518555
],
[
7.69419002532959,
6.084589958190918,
7.383880138397217
],
[
6.29718017578125,
1.6382900476455688,
1.8039799928665161
],
[
4.1... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_230"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4684429773451451656753737 | 4684429773451451656753737508322240359921274486764230551794748252821738769177875792804651385587190075449248979999491232187574411847976968891544203873502768 | 2025-04-16T16:03:20 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -156.781097 | [
[
0.1877260059118271,
0.13364000618457794,
0.2762860059738159
],
[
0.09932500123977661,
0.13285599648952484,
-0.07542599737644196
],
[
-0.17272399365901947,
0.04909199848771095,
0.1370290070772171
],
[
-0.010925999842584133,
-0.005278999917209148,
0.180131... | [
[
-7.005791664123535,
-3.2656664848327637,
-4.655189037322998
],
[
-3.2656664848327637,
-8.18317699432373,
0.07307430356740952
],
[
-4.655189037322998,
0.07307430356740952,
-19.180728912353516
]
] | true | null | null | null | null | null | 3.01776 | 0.828066 | null | CO_8051339053625914506351114 | 8051339053625914506351114009874280623224220054198385699228325363322553543646181789758668411000574134842419550529410341970714878437293409489661363300671488 | 10064036452164684719398536242803398171322562614682361831609951494221660919018047256746571291626715784827620156388697226369739807023510450729923019674226163 | [
[
8.928908348083496,
0,
0
],
[
-0.03789837658405304,
9.263020515441895,
0
],
[
-0.16481336951255798,
-0.6126238107681274,
13.364295959472656
]
] | [
[
8.621930122375488,
3.841399908065796,
12.822380065917969
],
[
8.31624984741211,
4.499790191650391,
6.134339809417725
],
[
4.623680114746094,
8.900480270385742,
6.980740070343018
],
[
4.313640117645264,
9.152090072631836,
0.4876300096511841
],
[
2... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_1"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4684022308412445601002529 | 4684022308412445601002529877571882286870030483676057787015420321244304477795392257395799472409811059690456447657852270366157849678269040915781353330746541 | 2025-04-17T18:48:22 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.0466 | [
[
-0.7610809803009033,
-0.1340000033378601,
0.4441010057926178
],
[
0.4087739884853363,
-0.4415540099143982,
-0.1123260036110878
],
[
-0.27912500500679016,
-0.2732810080051422,
-0.010490000247955322
],
[
0.4302639961242676,
-0.14839500188827515,
0.53879702... | [
[
15.581473350524902,
5.534048557281494,
1.1939579248428345
],
[
5.534048557281494,
-4.816076755523682,
-2.2199363708496094
],
[
1.1939579248428345,
-2.2199363708496094,
1.1976484060287476
]
] | true | null | null | null | null | null | 3.526673 | 1.160175 | null | CO_8096811659079410521170295 | 8096811659079410521170295159560699769233686093070954172497640894507531927600129777401481990486865916723887909424719858870649609547779295697835788379928225 | 10756631909058253668734344510067864385371443818113099843987730536108638641817138090810002397666662344314327141266521064174142436843986326223361579764250317 | [
[
8.691341400146484,
0,
0
],
[
-0.03689002990722656,
9.01656436920166,
0
],
[
-0.1604282706975937,
-0.5963240265846252,
13.008719444274902
]
] | [
[
2.048759937286377,
6.204649925231934,
10.56919002532959
],
[
7.427450180053711,
3.0096399784088135,
6.5247697830200195
],
[
1.4227900505065918,
1.168529987335205,
8.230039596557617
],
[
0.7034900188446045,
1.8595199584960938,
3.2645699977874756
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_58"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1020496122077257829503814 | 10204961220772578295038140240831668884006689004349218363360900096139269933062272366669413868737718783394915759772833899065572522008570776599075524701285779 | 2025-04-16T21:43:25 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,221.757813 | [
[
0.7200549840927124,
0.4046730101108551,
0.14545099437236786
],
[
-0.6320080161094666,
0.552698016166687,
0.511847972869873
],
[
-0.294048011302948,
0.1708810031414032,
0.5253289937973022
],
[
-0.14851300418376923,
0.2906680107116699,
0.3261739909648895
... | [
[
-45.95751190185547,
12.946017265319824,
25.115062713623047
],
[
12.946017265319824,
-7.408299446105957,
5.810707092285156
],
[
25.115062713623047,
5.810707092285156,
-42.359230041503906
]
] | true | null | null | null | null | null | 4.487143 | 1.217267 | null | CO_6796668310998555497845526 | 6796668310998555497845526782610305797007236601800186628948155650238559772488473964491141025077355345586991856118050108152712947591801113882179473427164799 | 6312481192623001258816801460866627869961725333031216389536096168599533347612515322079231188453883124488200451152409123565513510154442756942021766276957299 | [
[
17.84119987487793,
0,
0
],
[
-0.075726218521595,
18.50880241394043,
0
],
[
-0.3293200135231018,
-1.2241075038909912,
26.70372200012207
]
] | [
[
6.179699897766113,
16.59100914001465,
8.63595962524414
],
[
12.929129600524902,
-0.18578000366687775,
24.924129486083984
],
[
8.438039779663086,
11.699410438537598,
19.010530471801758
],
[
2.308069944381714,
7.207910060882568,
6.327229976654053
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_65"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1020472096814234981881470 | 10204720968142349818814706669531319364629371080896767537853402012389288763544756789526700057643663261485008191057551877243446375594060861530231584863359399 | 2025-04-16T21:27:46 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.543918 | [
[
0.033682,
0.108321,
0.095427
],
[
-0.033821,
-0.017846,
0.013769
],
[
0.062653,
-0.012842,
-0.140383
],
[
0.103962,
0.005698,
-0.127244
],
[
0.310062,
-0.153696,
0.064549
],
[
-0.010985,
0.059096,
-0.044708
],
[
0.... | [] | null | null | null | null | null | null | 2.057167 | 0.480298 | null | CO_3287753657844836533349753 | 3287753657844836533349753381701336521770946546371312666834062859559254232160482476106316982535093982061861176498102319655817776690125420673437771108890302 | 1162583173479325397216775601312402936499888058189271781568944166480965564229810431941304413611670537921336088278009697221257614576302682924901085579784666 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.36193,
4.42611,
11.79021
],
[
8.23369,
4.47428,
5.1955
],
[
4.30924,
8.44917,
6.63797
],
[
4.14912,
8.75023,
0.30365
],
[
2.16909,
2.56529,
1.84807
],
[
6.28492,
6.53681,
3.26767
],
[
1.79663,
7.14194,
9.... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_588"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4658558805771871446995983 | 4658558805771871446995983817836190771862475002268734626945284685489774830180650739292766896997938930529215432460818673373236087754475983407326607482202430 | 2025-04-16T18:24:08 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.592082 | [
[
-0.021462,
0.108501,
-0.301644
],
[
0.034793,
0.095644,
-0.136077
],
[
0.040766,
-0.004921,
-0.02201
],
[
-0.083364,
-0.057269,
0.040653
],
[
0.101809,
0.016988,
-0.097575
],
[
-0.068845,
-0.187683,
0.131817
],
[
0... | [] | null | null | null | null | null | null | 1.625389 | 0.440339 | null | CO_2286369723842652816503785 | 2286369723842652816503785550062399519937315421421013992366448594741381056092588608278443794485992558151130714200057685497574292899903857813227614842689844 | 7693607155791156518304618879515352572105417984013646229154288657020481974887036433638810079212860920655888647550936092271776585036492548039115113946625457 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.38145,
4.42598,
11.86641
],
[
8.21113,
4.49056,
5.21053
],
[
4.31462,
8.44288,
6.60004
],
[
4.19999,
8.7714,
0.2255
],
[
2.16303,
2.50374,
1.89489
],
[
6.32303,
6.61487,
3.22431
],
[
1.75622,
7.13101,
9.2... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_581"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4667528927133019805434398 | 4667528927133019805434398391613713962726792769192229204113062059087947134282806226594151551501028092633158632746069461751325170465299248661340428052630593 | 2025-04-16T17:41:23 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.547167 | [
[
-0.035394,
0.079428,
-0.096268
],
[
-0.089639,
-0.012143,
-0.147883
],
[
0.049473,
-0.008378,
-0.07752
],
[
-0.012218,
-0.025922,
-0.016308
],
[
-0.206639,
-0.031166,
-0.077009
],
[
-0.129091,
0.003122,
-0.056673
],
[
... | [] | null | null | null | null | null | null | 1.690973 | 0.483288 | null | CO_9164655837781133163665668 | 9164655837781133163665668499623663603909093945819025170888217121033875437821723882846807112069828146474683630661458379818861522981757661424929327544865190 | 5710330954781498959867441549828516311376114739583233223996459808543729793941180299228522755120935757471821152650200657437615323264566818480443604906660126 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.36315,
4.43095,
11.87049
],
[
8.21649,
4.53496,
5.20223
],
[
4.29838,
8.44344,
6.63594
],
[
4.18202,
8.72259,
0.26572
],
[
2.23613,
2.56001,
1.89675
],
[
6.35506,
6.56636,
3.26401
],
[
1.79551,
7.07687,
9... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_177"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4669921654854011922040025 | 4669921654854011922040025999480676294110221407535067981627527940790210273416646890798050113321153054361210615693720197484798392558612187325766277027236286 | 2025-04-16T19:57:36 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.465272 | [
[
-0.109717,
0.115035,
-0.113733
],
[
-0.070448,
0.021817,
-0.081197
],
[
0.04965,
-0.124602,
0.066725
],
[
0.019459,
-0.039035,
-0.028473
],
[
-0.077394,
-0.004923,
-0.111551
],
[
0.01911,
-0.110712,
-0.015664
],
[
... | [] | null | null | null | null | null | null | 1.997005 | 0.552538 | null | CO_1100692042089155591824663 | 11006920420891555918246632282566318310401933481100440388116233770659427374163653487731287558810479818573853721460734988354112999555662580898745798884026525 | 11998631793853231101244843606307664786583501332046464813790095324105376337525642276337155565715622776476739617453918402720523823995003477848127032138362427 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.37339,
4.40759,
11.83648
],
[
8.19224,
4.46585,
5.18713
],
[
4.25899,
8.49253,
6.56993
],
[
4.21316,
8.77127,
0.25772
],
[
2.21787,
2.56559,
1.91139
],
[
6.30731,
6.59849,
3.19978
],
[
1.76152,
7.09533,
9... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_192"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4671298412292713094509955 | 467129841229271309450995505144459679345448954744945781252766197971318608015619678916780202414875509753746502263235834178549181932309820947722002175453195 | 2025-04-16T21:51:00 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -154.720169 | [
[
0.10858999937772751,
0.07330899685621262,
-0.507070004940033
],
[
-0.28182899951934814,
0.04875599965453148,
-0.39080700278282166
],
[
0.20324799418449402,
0.1522430032491684,
0.2871600091457367
],
[
-0.10706699639558792,
0.31479498744010925,
0.603577971... | [
[
-6.729200839996338,
1.386159896850586,
-5.631191730499268
],
[
1.386159896850586,
-3.996441602706909,
6.231740474700928
],
[
-5.631191730499268,
6.231740474700928,
-5.2590179443359375
]
] | true | null | null | null | null | null | 3.554168 | 1.138741 | null | CO_1159660502150915380771919 | 11596605021509153807719198362016348489936544486815582773032893822085863503642524823577183111014122159542934443008029843962783293385133516969643629035801075 | 10891037587024676217625893369719590476869597942702417111537029779445194024164654463825394763157758253618354681716737919729657850812618359651064923103736259 | [
[
8.754386901855469,
0,
0
],
[
-0.03715762868523598,
9.081969261169434,
0
],
[
-0.16159199178218842,
-0.6006497144699097,
13.103082656860352
]
] | [
[
8.343440055847168,
4.310959815979004,
12.859180450439453
],
[
0.3105199933052063,
4.941380023956299,
6.436759948730469
],
[
4.394730091094971,
8.373869895935059,
6.9849700927734375
],
[
2.36926007270813,
6.283810138702393,
12.72577953338623
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_50"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4674175486012051414376963 | 4674175486012051414376963056818188188419252959307984714234765084067326276196276471051412051853080069499650616085638053371087913851185479552581097038349920 | 2025-04-16T19:01:50 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,212.803223 | [
[
0.2715829908847809,
-0.858227014541626,
0.24578599631786346
],
[
-0.2877649962902069,
-0.3581179976463318,
-0.2868179976940155
],
[
0.21424299478530884,
-0.14620700478553772,
-0.15029600262641907
],
[
-1.0382460355758667,
1.4782949686050415,
1.0950160026... | [
[
-54.57475662231445,
1.974197268486023,
-8.659878730773926
],
[
1.974197268486023,
-78.41728973388672,
17.768583297729492
],
[
-8.659878730773926,
17.768583297729492,
-77.43634033203125
]
] | true | null | null | null | null | null | 5.036972 | 1.186663 | null | CO_9176256051359116097524117 | 9176256051359116097524117438647017191594753628682962596055302583017698553098718955752060195116009633235672440024336946916724269353704245804912492294276089 | 3822207310070005821670327313317246025165358809735262048190097354550746904657851981929314498655608861186930973285779741313371348876310324211992349359167950 | [
[
18.127107620239258,
0,
0
],
[
-0.07693973928689957,
18.805408477783203,
0
],
[
-0.3345974087715149,
-1.24372398853302,
27.13165283203125
]
] | [
[
3.759929895401001,
1.294160008430481,
13.425189971923828
],
[
17.100189208984375,
-0.6035000085830688,
17.324289321899414
],
[
5.502970218658447,
12.505809783935547,
16.178890228271484
],
[
5.786970138549805,
14.364910125732422,
24.059490203857422
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_61"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4686370969369555533982765 | 468637096936955553398276518358289369307894693907632881824084188099658427420642840305332022653846855146567932817190988761743552964902968515436835602189097 | 2025-04-17T18:48:22 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,221.487061 | [
[
-0.07439400255680084,
0.2355870008468628,
0.29907500743865967
],
[
-0.29909399151802063,
0.6470350027084351,
-0.1300940066576004
],
[
0.22423599660396576,
-0.08348199725151062,
-0.015644000843167305
],
[
0.43821099400520325,
-0.01822900027036667,
0.14667... | [
[
-33.82154846191406,
-0.6931923031806946,
9.670702934265137
],
[
-0.6931923031806946,
-10.816862106323242,
16.762195587158203
],
[
9.670702934265137,
16.762195587158203,
-74.21117401123047
]
] | true | null | null | null | null | null | 4.210105 | 1.187047 | null | CO_6568581138970652418306912 | 6568581138970652418306912285121613193075265343654384441578386306042914343087930521358432554669551345454765265617067182050152484517156405933146787169807689 | 12768739053301090961419411702288739996632050806553433921144492644993762108423610361618398790099610096050897554173415270618511086302180715736767316362136592 | [
[
17.95393180847168,
0,
0
],
[
-0.07620470970869064,
18.62575340270996,
0
],
[
-0.33140090107917786,
-1.231842279434204,
26.872453689575195
]
] | [
[
11.444299697875977,
2.0826900005340576,
10.136890411376953
],
[
10.886799812316895,
15.270179748535156,
23.499990463256836
],
[
6.9451799392700195,
16.119579315185547,
10.192910194396973
],
[
9.02991008758545,
8.282739639282227,
24.04899024963379
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_146"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1021760770979726614683687 | 10217607709797266146836875647783470388336519582729969583767289934661139954348226312009577723311930696805328493707956577833626414802366441533708687680400848 | 2025-04-17T18:06:06 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,216.123047 | [
[
-0.35042300820350647,
-0.4222800135612488,
0.31623899936676025
],
[
-0.2002750039100647,
-0.06507500261068344,
-0.2808989882469177
],
[
0.39536699652671814,
-0.00011100000119768083,
0.13755999505519867
],
[
0.12251099944114685,
0.4173099994659424,
-0.277... | [
[
-28.635089874267578,
6.352097511291504,
-8.960256576538086
],
[
6.352097511291504,
-16.634496688842773,
9.678081512451172
],
[
-8.960256576538086,
9.678081512451172,
-42.248924255371094
]
] | true | null | null | null | null | null | 5.339233 | 1.216133 | null | CO_4008552220248017934297939 | 4008552220248017934297939360243389439304407769784555136038382450517217957712396834284965018329072683964240018448725636316439542386668453530716667980673161 | 2834814571796873931265666021386666163335987074412312804949622500273308087992413279248655195581064863492271260781660315107383414825714038561288747606001570 | [
[
17.78200912475586,
0,
0
],
[
-0.07547498494386673,
18.447397232055664,
0
],
[
-0.3282274603843689,
-1.2200464010238647,
26.615127563476562
]
] | [
[
11.94264030456543,
5.917019844055176,
11.418129920959473
],
[
4.434999942779541,
9.649100303649902,
0.22697000205516815
],
[
10.986740112304688,
10.793800354003906,
16.65983009338379
],
[
6.679780006408691,
1.674589991569519,
5.157690048217773
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_122"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1064073568952105685116290 | 10640735689521056851162905337801623693661848440255266710851983036727768497678937290232301711098401166338822563908978235982718172274976814482083592463480102 | 2025-04-16T17:42:29 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -155.404495 | [
[
-0.5454530119895935,
-0.22828200459480286,
-0.15376000106334686
],
[
-0.01988700032234192,
-0.295973002910614,
-0.23260800540447235
],
[
0.1298390030860901,
0.14688700437545776,
-0.12621299922466278
],
[
-0.27049699425697327,
-0.08553099632263184,
-0.343... | [
[
3.4404783248901367,
6.581782817840576,
-4.004825592041016
],
[
6.581782817840576,
-8.804478645324707,
-0.06007940694689751
],
[
-4.004825592041016,
-0.06007940694689751,
-8.583049774169922
]
] | true | null | null | null | null | null | 4.579779 | 1.248649 | null | CO_6130715716715953023945866 | 6130715716715953023945866527806174470327263791867467987519302859936873986988032056375843726170777260965339018887732424583766430243808316440962698581737895 | 10439802428503421609533860005012351170618949434828352993539460344637593778579734853042402305723305698110401516952320894703450388472701668929727934851444067 | [
[
8.850802421569824,
0,
0
],
[
-0.03756685554981232,
9.181992530822754,
0
],
[
-0.16337166726589203,
-0.6072648763656616,
13.247391700744629
]
] | [
[
8.631959915161133,
4.250050067901611,
12.837430000305176
],
[
6.8861799240112305,
6.2598700523376465,
6.581099987030029
],
[
3.849519968032837,
8.575300216674805,
7.359129905700684
],
[
3.9556100368499756,
9.086700439453125,
0.5424500107765198
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_125"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1062568988099481750580492 | 10625689880994817505804922417366901749965868681235215285461868300602915005291288932573032635158665652668890967416401124923710888124683706686403753880760020 | 2025-04-16T15:42:57 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,223.78186 | [
[
0.3488070070743561,
-0.13365399837493896,
-0.1926490068435669
],
[
0.11369699984788895,
-0.33928000926971436,
-0.7606440186500549
],
[
-0.1187639981508255,
0.2978009879589081,
-0.35864898562431335
],
[
-0.585739016532898,
-0.5038220286369324,
1.057028055... | [
[
-24.787235260009766,
19.257434844970703,
-9.495299339294434
],
[
19.257434844970703,
-21.781940460205078,
-12.982743263244629
],
[
-9.495299339294434,
-12.982743263244629,
-74.7369384765625
]
] | true | null | null | null | null | null | 6.801653 | 1.264868 | null | CO_1306540799999493338874827 | 13065407999994933388748279602784477409894311960887277340503637738967523558801613734674377712984721159360516381493204624336299027986097334419024495205156828 | 13224774741888885461814656341796020492822480458532572123840616772368181762928683548849195836953810549926109050857854497879865221039479273081731799360299589 | [
[
17.797502517700195,
0,
0
],
[
-0.07554075121879578,
18.463470458984375,
0
],
[
-0.3285134434700012,
-1.2211095094680786,
26.63831901550293
]
] | [
[
6.753769874572754,
1.1840699911117554,
9.175470352172852
],
[
10.830889701843262,
6.682400226593018,
6.015600204467773
],
[
13.262689590454102,
7.7721099853515625,
13.80033016204834
],
[
11.526089668273926,
12.306539535522461,
2.9471700191497803
],
[... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_145"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4703597754344582822526191 | 4703597754344582822526191613328620865671007807761660721290407662753687436777257405342138065615078393520705051809208845031078607332640279033792377263978851 | 2025-04-16T21:29:37 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.76976 | [
[
-0.3655569851398468,
-0.07879900187253952,
0.051180001348257065
],
[
-0.5473120212554932,
0.4339419901371002,
0.030206000432372093
],
[
0.14032100141048431,
-0.21284399926662445,
0.025460999459028244
],
[
-0.3685480058193207,
0.2270829975605011,
-0.09909... | [
[
0.562617838382721,
-0.5416890382766724,
-0.40975961089134216
],
[
-0.5416890382766724,
-7.746580123901367,
-0.8979882001876831
],
[
-0.40975961089134216,
-0.8979882001876831,
-1.3962993621826172
]
] | true | null | null | null | null | null | 2.615024 | 1.068668 | null | CO_3024914902099461157377804 | 3024914902099461157377804153765434078189464467292975738166408639294631011040356319203956104190581385598614194178832704837111093544509286092243847843426034 | 10971813297935433305096374586644097640893016731319557325161271066587769537828755557344443543574916686883365680060414826524514675769736547524015884863280250 | [
[
9.002307891845703,
0,
0
],
[
-0.03820991516113281,
9.339166641235352,
0
],
[
-0.166168212890625,
-0.617659866809845,
13.474157333374023
]
] | [
[
1.5214099884033203,
4.55265998840332,
13.01791000366211
],
[
2.627890110015869,
2.4497900009155273,
2.3752799034118652
],
[
2.5459699630737305,
1.2431000471115112,
7.376510143280029
],
[
4.951250076293945,
-0.49904999136924744,
13.28281021118164
],
[... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_68"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4707165778991039000881401 | 4707165778991039000881401670082694735442190130134560343160244784798089177204176934810505034798724104683500130997653298848173446290781177478409223594534836 | 2025-04-16T20:26:41 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,232.17627 | [
[
0.2819010019302368,
0.5207390189170837,
-1.097383975982666
],
[
0.6643750071525574,
0.17691099643707275,
0.6010000109672546
],
[
0.10758499801158905,
0.2592400014400482,
-0.4331800043582916
],
[
-0.18055999279022217,
-0.13423499464988708,
-0.320001006126... | [
[
-17.673744201660156,
8.705408096313477,
19.95087242126465
],
[
8.705408096313477,
-52.16736602783203,
20.11109161376953
],
[
19.95087242126465,
20.11109161376953,
-50.44588851928711
]
] | true | null | null | null | null | null | 4.62566 | 1.232452 | null | CO_2781693124785791333215955 | 2781693124785791333215955222584467669612317314164845050736972750715020350641698477229852191079813433715004526836037468850616536430189319058665776114816357 | 3113370120985768008166453190640908015710597838472733331267884216179530401824099100474492861766629455971649935308610343107550199491832812137955299923677149 | [
[
17.651355743408203,
0,
0
],
[
-0.07492043823003769,
18.31185531616211,
0
],
[
-0.3258157968521118,
-1.211082100868225,
26.419572830200195
]
] | [
[
8.564530372619629,
2.325670003890991,
12.63914966583252
],
[
7.338220119476318,
3.083559989929199,
25.63504981994629
],
[
8.392860412597656,
12.816729545593262,
13.041250228881836
],
[
8.065939903259277,
12.922829627990723,
25.947050094604492
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_95"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1021401565885230776104054 | 10214015658852307761040543078344148810457957856351534265008472305090499029923536422001698316588976062222680421031128575324549406948651518974334097689440575 | 2025-04-16T18:07:46 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,218.236206 | [
[
0.7954049706459045,
-0.2429569959640503,
-0.27559900283813477
],
[
-0.5288619995117188,
-0.7007120251655579,
0.7374780178070068
],
[
0.2251330018043518,
0.36276599764823914,
-0.9043689966201782
],
[
0.6139360070228577,
-0.1232839971780777,
0.892580986022... | [
[
-18.74856185913086,
-2.164583921432495,
-6.553446292877197
],
[
-2.164583921432495,
-20.348770141601562,
-2.010378837585449
],
[
-6.553446292877197,
-2.010378837585449,
-43.213096618652344
]
] | true | null | null | null | null | null | 5.334788 | 1.204144 | null | CO_6329674075668951202742094 | 6329674075668951202742094836325369968642611121861518737656155618118006906211891466830629499461321135082353898463213824648614128371301444909148542540127645 | 9263090482438790922938183210801505100822842940699539830768623542475161885887063005965105942139247872654986214473637295448458109322180850381698084164900501 | [
[
17.828033447265625,
0,
0
],
[
-0.07567033171653748,
18.49514389038086,
0
],
[
-0.32907697558403015,
-1.2232041358947754,
26.68401336669922
]
] | [
[
5.636960029602051,
12.423480033874512,
10.806870460510254
],
[
5.1472601890563965,
7.065320014953613,
6.414249897003174
],
[
16.974950790405273,
12.945380210876465,
13.983570098876953
],
[
10.223710060119629,
4.782790184020996,
26.04846954345703
],
[... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_58"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1063763373804234641933840 | 10637633738042346419338400564563950617735067766300323917447248600230721273563260062233717577176640774875287042666089372179912188782578476421501305749806687 | 2025-04-16T16:01:29 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.503998 | [
[
-0.08051399886608124,
-0.024677999317646027,
0.00356299988925457
],
[
-0.11824800074100494,
-0.16651199758052826,
0.058097001165151596
],
[
0.06808599829673767,
0.059661999344825745,
-0.2958739995956421
],
[
0.23572400212287903,
-0.1916240006685257,
-0.1... | [
[
-8.748576164245605,
1.2697137594223022,
-1.8735934495925903
],
[
1.2697137594223022,
-20.5461483001709,
5.100631237030029
],
[
-1.8735934495925903,
5.100631237030029,
-13.977278709411621
]
] | true | null | null | null | null | null | 1.375432 | 0.541926 | null | CO_6478368751187395981198145 | 6478368751187395981198145934901767761835607264859244554327031956606874975346379251925837644368552870023209772187418150766181880956526141702423967463618690 | 3282673091173542503366532936527549750883018537594487015691478295039068531494215858653183044306414115318110464861133336367663280118016186410204092868664165 | [
[
8.810858726501465,
0,
0
],
[
-0.037397317588329315,
9.14055347442627,
0
],
[
-0.16263437271118164,
-0.6045243144035339,
13.187605857849121
]
] | [
[
-0.14930999279022217,
4.054069995880127,
12.445039749145508
],
[
8.704850196838379,
4.490260124206543,
5.725560188293457
],
[
4.526050090789795,
-0.20326000452041626,
7.627630233764648
],
[
4.143909931182861,
0.24515999853610992,
0.7257699966430664
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_202"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1063767050195720514601146 | 10637670501957205146011462742358912957552925631131062396271577484531927980193194282276237360502598130169897381482880475586920478987388581252718240238342935 | 2025-04-16T20:46:05 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.526566 | [
[
-0.062134,
-0.108241,
0.025763
],
[
0.111014,
0.01044,
-0.006225
],
[
-0.083801,
-0.117463,
0.046721
],
[
0.087509,
0.07068,
0.035797
],
[
0.0281,
0.112003,
-0.128688
],
[
-0.000352,
0.013799,
0.030155
],
[
0.14937... | [] | null | null | null | null | null | null | 1.838265 | 0.498606 | null | CO_7273126963868511672887821 | 7273126963868511672887821690101512271824840340475938041503132112076899995700393791336620173058572295935485112411155603556005570538613262472013222478146832 | 2088048945050764596485880713087550196613451840069441882495433985622468389744639596174984484519732261877622050461488768310130133121902549081000574907210290 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.39879,
4.49791,
11.83584
],
[
8.19583,
4.45847,
5.17253
],
[
4.32307,
8.52098,
6.61107
],
[
4.14166,
8.73248,
0.23216
],
[
2.16445,
2.49794,
1.87443
],
[
6.30456,
6.59368,
3.19698
],
[
1.76104,
7.1369,
9.... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_68"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1063021837052010999822878 | 10630218370520109998228784815659418868048412362372982102289628561989959580489614705964050131544323236465589613574100518555222276412505858278294522692920344 | 2025-04-16T17:26:48 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,261.245239 | [
[
-0.01808200031518936,
0.2358890026807785,
0.2748050093650818
],
[
0.0610090009868145,
0.2664409875869751,
0.021049000322818756
],
[
-0.10082700103521347,
-0.5876690149307251,
0.02923399955034256
],
[
0.2619439959526062,
-0.2729960083961487,
0.28924700617... | [
[
-17.24408721923828,
2.4440906047821045,
-9.815201759338379
],
[
2.4440906047821045,
-32.84687042236328,
15.11309814453125
],
[
-9.815201759338379,
15.11309814453125,
-44.835716247558594
]
] | true | null | null | null | null | null | 3.395803 | 0.978647 | null | CO_9017085307605889895524581 | 9017085307605889895524581175775009075009805078799494711615834261747193478447582213731379589396783757767049080639058799219914991778217391042654177383597426 | 5104884827451587428957723095638197020437118723225737054917203003862420425987844985165843020068328823810352306146257037585818287157578887376747868905730868 | [
[
17.382659912109375,
0,
0
],
[
-0.07377997040748596,
18.033105850219727,
0
],
[
-0.32085612416267395,
-1.1926466226577759,
26.017406463623047
]
] | [
[
8.620989799499512,
3.8625199794769287,
12.340669631958008
],
[
7.789159774780273,
3.0639100074768066,
25.306169509887695
],
[
8.529520034790039,
13.439160346984863,
12.437769889831543
],
[
7.952030181884766,
12.679360389709473,
25.282869338989258
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_102"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4714470300933386977485332 | 4714470300933386977485332164784330705351784895472649969838755067965791440142685811331604695131063903148823421027054888103235924663527155617298471319886653 | 2025-04-16T18:40:27 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.958405 | [
[
0.18684600293636322,
0.2605920135974884,
0.21988199651241302
],
[
1.619094967842102,
0.019953999668359756,
0.13787899911403656
],
[
-1.025238037109375,
0.031422000378370285,
-0.04538000002503395
],
[
-0.2324959933757782,
-0.03681299835443497,
-0.01714700... | [
[
9.207608222961426,
3.019667625427246,
-3.4711978435516357
],
[
3.019667625427246,
-2.5605483055114746,
6.881073951721191
],
[
-3.4711978435516357,
6.881073951721191,
5.210533618927002
]
] | true | null | null | null | null | null | 3.791448 | 1.436307 | null | CO_1569790253876382928908246 | 1569790253876382928908246917960948509171477857375303497665899712231492311245089744292083673746585035056561827647693618543290334092182272523037425313387595 | 2071664998516411575481596681878763768644129052402699142851872965989658180441829836830900657452903724487325863350599392193776724084769276403569324723899278 | [
[
8.872845649719238,
0,
0
],
[
-0.037660419940948486,
9.20486068725586,
0
],
[
-0.16377855837345123,
-0.6087773442268372,
13.28038501739502
]
] | [
[
0.0800900012254715,
1.8150299787521362,
13.05624008178711
],
[
1.8166099786758423,
7.9367899894714355,
5.271810054779053
],
[
2.091599941253662,
6.934529781341553,
8.981499671936035
],
[
7.031149864196777,
6.83834981918335,
9.654230117797852
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_131"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4715038529741368025472954 | 4715038529741368025472954233635039211374237838495165825553778366878103719479395401032205764507229674793181011976659835494384710182238082899001724124001101 | 2025-04-16T17:52:43 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -159.346024 | [
[
0.11346899718046188,
0.3976599872112274,
0.6681219935417175
],
[
0.20209500193595886,
0.2754589915275574,
-0.07943300157785416
],
[
0.23406100273132324,
0.255389004945755,
0.04770100116729736
],
[
-0.12376300245523453,
-0.10570500046014786,
-0.1155269965... | [
[
-2.9739630222320557,
2.1078507900238037,
-0.7975547909736633
],
[
2.1078507900238037,
-3.0099802017211914,
-3.085681200027466
],
[
-0.7975547909736633,
-3.085681200027466,
-3.482921600341797
]
] | true | null | null | null | null | null | 2.653511 | 0.850397 | null | CO_1123793556626678320180463 | 11237935566266783201804633855571931729749178912086662981196021047400495025136653039085254129855576425520532862519705031661168253389135619038557244917505253 | 6421727024516243562915713057037114371738402506616778999994924859037780125988363192185104756818648309918757481334688306781725047551826829259627347149775722 | [
[
8.575039863586426,
0,
0
],
[
-0.03639639541506767,
8.89591121673584,
0
],
[
-0.15828153491020203,
-0.5883444547653198,
12.834646224975586
]
] | [
[
8.023469924926758,
3.6922099590301514,
11.809760093688965
],
[
7.816850185394287,
3.9955999851226807,
5.626100063323975
],
[
3.928179979324341,
8.215649604797363,
6.983290195465088
],
[
4.243289947509766,
8.80344009399414,
0.6995599865913391
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_86"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4717834732136396573521888 | 4717834732136396573521888448207038354500815311898144131297724854355081013198625165285771950642338076760934255043096947568451490298946098713053853759049950 | 2025-04-16T17:19:09 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -150.788788 | [
[
-0.3007749915122986,
-0.39879700541496277,
-0.18401800096035004
],
[
0.09780800342559814,
-0.17073999345302582,
0.14506299793720245
],
[
-0.3217949867248535,
-0.41664499044418335,
0.02809399925172329
],
[
0.5302680134773254,
-1.028959035873413,
0.1514990... | [
[
3.233250379562378,
-8.896324157714844,
-6.564821243286133
],
[
-8.896324157714844,
6.118862628936768,
-0.9309917092323303
],
[
-6.564821243286133,
-0.9309917092323303,
-10.038422584533691
]
] | true | null | null | null | null | null | 7.263697 | 1.341848 | null | CO_9991123063325857857781750 | 9991123063325857857781750319688269006448154539687380110291038717991749486011657310086913489377345727765960719281862201269287969509854883978351169342912926 | 712276436337584470323976311850550717372938623134932952902579411843451446671530540322298214686897447178960520770201855941645297098773668165833370231611325 | [
[
9.005244255065918,
0,
0
],
[
-0.03822237625718117,
9.342212677001953,
0
],
[
-0.16622240841388702,
-0.6178613305091858,
13.478551864624023
]
] | [
[
0.8037300109863281,
4.421040058135986,
0.32475998997688293
],
[
8.687219619750977,
4.552430152893066,
6.21904993057251
],
[
7.515470027923584,
6.923329830169678,
8.783809661865234
],
[
6.949820041656494,
7.30856990814209,
2.4298698902130127
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_79"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4694877914139048556236293 | 4694877914139048556236293627337405633081015593762065477253686112601613023435045796901738362048615181885620809248770987159459148279346912438814119854229055 | 2025-04-16T20:52:01 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.567095 | [
[
0.03637,
0.115413,
-0.113306
],
[
0.050746,
0.105085,
-0.026175
],
[
0.109025,
0.133762,
-0.031943
],
[
-0.060069,
-0.013704,
-0.108143
],
[
0.147269,
-0.259661,
-0.191103
],
[
0.028179,
0.054005,
0.008258
],
[
-0.... | [] | null | null | null | null | null | null | 1.657954 | 0.466647 | null | CO_1252093049768563600229705 | 12520930497685636002297050012333179465598693942889685611050946277162257255286123864563023616579027439476273000969840862360804013623651281073921384369555304 | 8281244830799428730785305312613714623090778799741930141069792510023113403221253952879436201272711381901470426411099793680991469237710997103791292816457355 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.32712,
4.43791,
11.84266
],
[
8.17091,
4.5297,
5.14781
],
[
4.2442,
8.50338,
6.62209
],
[
4.19986,
8.74373,
0.28269
],
[
2.18874,
2.57057,
1.91198
],
[
6.28723,
6.53847,
3.20822
],
[
1.79529,
7.11781,
9.2... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_250"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4699569284668026227617279 | 4699569284668026227617279549459944673459141696440427399803196311682556308765107405629669988273046421434202771282732331311300135240959551961560206716949597 | 2025-04-16T16:09:21 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,211.248779 | [
[
-0.375654011964798,
0.037755001336336136,
-2.045454978942871
],
[
-0.47880199551582336,
0.07496300339698792,
0.9485129714012146
],
[
0.17926500737667084,
-0.021994000300765038,
0.010381000116467476
],
[
-0.11563199758529663,
0.516635000705719,
0.21102400... | [
[
3.669185161590576,
-13.88359546661377,
15.980435371398926
],
[
-13.88359546661377,
-73.00531768798828,
17.62250518798828
],
[
15.980435371398926,
17.62250518798828,
-17.867307662963867
]
] | true | null | null | null | null | null | 6.766166 | 1.324946 | null | CO_8793876294658557603756084 | 8793876294658557603756084969263601288425896311896511651531938266573273664013912009347182633109579268918005681389824896870732293439164823794905765040104810 | 7059875397242541242182799350116892743270926069410441346911255123212256762560954137335564811625874546639722189019676258943713959395987489238527025277462988 | [
[
18.04199981689453,
0,
0
],
[
-0.07657850533723831,
18.717117309570312,
0
],
[
-0.3330264687538147,
-1.2378846406936646,
27.004268646240234
]
] | [
[
1.3683700561523438,
3.421869993209839,
7.065390110015869
],
[
2.4387400150299072,
15.10536003112793,
2.7026500701904297
],
[
9.036749839782715,
-0.5891799926757812,
16.36280059814453
],
[
13.017430305480957,
3.9567699432373047,
22.050199508666992
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_93"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4700403471392703175662996 | 470040347139270317566299655578227200739288472760055831754052553123482492485806172216898020882332795341814850487893304855868076897070797481903788200538064 | 2025-04-16T17:27:48 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -160.561417 | [
[
0.15318599343299866,
0.1023079976439476,
-0.006816999986767769
],
[
0.04168900102376938,
-0.21060000360012054,
-0.05591699853539467
],
[
-0.02311999909579754,
-0.26174700260162354,
0.2834390103816986
],
[
-0.11301100254058838,
-0.1484539955854416,
-0.227... | [
[
-2.223334789276123,
-1.3347312211990356,
0.07529372721910477
],
[
-1.3347312211990356,
-10.007476806640625,
3.3975510597229004
],
[
0.07529372721910477,
3.3975510597229004,
-9.859392166137695
]
] | true | null | null | null | null | null | 1.915626 | 0.585598 | null | CO_1322120736145418897079157 | 13221207361454188970791575715507738394651956582247529406159848358347250898004071687014482494464099637408461154567027739319075257780947655213261038396788877 | 5477131002272748330426418585931312184434081612453786240239818012407235160442313397019203555611864237998524005387975105436753799553070334707421190931501118 | [
[
8.831714630126953,
0,
0
],
[
-0.037485841661691666,
9.162190437316895,
0
],
[
-0.1630193293094635,
-0.6059552431106567,
13.218822479248047
]
] | [
[
8.612990379333496,
3.80679988861084,
12.45713996887207
],
[
7.982210159301758,
4.83804988861084,
5.684969902038574
],
[
4.555290222167969,
8.439590454101562,
7.084740161895752
],
[
4.4128899574279785,
0.06063000112771988,
0.7894200086593628
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_297"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4721947365458245065581079 | 4721947365458245065581079364335428565930828806001591799732161714930664819729712414727263398034792620028755436047462755390661998905686525025864099495505113 | 2025-04-16T15:23:03 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.563196 | [
[
0.03207,
0.208917,
-0.098448
],
[
-0.087956,
-0.084829,
-0.012055
],
[
-0.086015,
-0.220676,
0.060973
],
[
0.1782,
0.060536,
-0.077443
],
[
0.014812,
0.176615,
-0.003537
],
[
0.045423,
-0.151753,
0.035211
],
[
0.11... | [] | null | null | null | null | null | null | 2.145124 | 0.479288 | null | CO_6079363251416621707359774 | 6079363251416621707359774766883247872280794963624656066758087988967736945680270078022522245963598586821834245918438901786832110417699938495294027733026905 | 5863752839359974622254955286996528411488498983759728500429597482399629601273763973552254752439582921863346087810012061196587216135143131426275922479206777 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.34703,
4.42843,
11.86179
],
[
8.25138,
4.52787,
5.18246
],
[
4.31634,
8.52523,
6.59965
],
[
4.12118,
8.74167,
0.26243
],
[
2.20005,
2.49335,
1.90346
],
[
6.29739,
6.61632,
3.23314
],
[
1.75455,
7.12198,
9... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_585"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1064430245036984648431711 | 10644302450369846484317115703371165571507811482092934804572956198859312881196728418700927248493891074503222924635038471012033482575823623289044902727336432 | 2025-04-16T16:30:42 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.625763 | [
[
0.035022,
0.014612,
0.019874
],
[
0.044138,
0.042717,
-0.052185
],
[
0.030511,
-0.01486,
-0.017682
],
[
0.108089,
-0.002143,
-0.038038
],
[
-0.266456,
0.000782,
0.0914
],
[
-0.125122,
0.111175,
0.060594
],
[
0.2474... | [] | null | null | null | null | null | null | 1.458864 | 0.410378 | null | CO_6370425901470212346933180 | 6370425901470212346933180146526668960109432653912436913878651083951574105169350551002159114642171920137714490505621304869334136283390740526082699134780623 | 10607675029343246656926427115247591593002498613414403724410589831394309124725544244414946726341948842850524766443772391599470570270304969708555672322548042 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.33142,
4.47921,
11.80792
],
[
8.21471,
4.47392,
5.20179
],
[
4.3312,
8.50117,
6.62995
],
[
4.12295,
8.76165,
0.28809
],
[
2.238,
2.56445,
1.87786
],
[
6.34674,
6.53942,
3.22007
],
[
1.75562,
7.13217,
9.27... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_432"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1062722555833398065113475 | 10627225558333980651134758019710017691538061113195989521634474362292496152773592784370875505167348156419585466429664933728938226715498090586144895365462260 | 2025-04-16T20:58:52 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.694885 | [
[
0.15461300313472748,
0.7129470109939575,
-0.25285398960113525
],
[
0.21740500628948212,
-0.619966983795166,
0.6137239933013916
],
[
0.0056940000504255295,
0.2899709939956665,
0.713612973690033
],
[
-0.03622699901461601,
0.5257139801979065,
-0.26286101341... | [
[
5.240389347076416,
-3.9912006855010986,
-13.463857650756836
],
[
-3.9912006855010986,
15.368064880371094,
7.100763320922852
],
[
-13.463857650756836,
7.100763320922852,
-2.5303566455841064
]
] | true | null | null | null | null | null | 5.832933 | 1.294364 | null | CO_1117546047836510213547142 | 11175460478365102135471424236868486033455253645537897778629330255111440779833748858446228594335176245054530499161446967744026871664673840541565847236030467 | 6343784883104529023053486440517723976235406611366729942020877110294977680667142883490785276367272350875263945211824589745164791391803616907304558108043657 | [
[
8.84411334991455,
0,
0
],
[
-0.03753846883773804,
9.175052642822266,
0
],
[
-0.1632481962442398,
-0.6068059206008911,
13.237380027770996
]
] | [
[
0.0551999993622303,
8.45678997039795,
4.236579895019531
],
[
8.401309967041016,
4.9453301429748535,
5.606669902801514
],
[
4.212619781494141,
8.421199798583984,
6.477920055389404
],
[
5.412919998168945,
8.16156005859375,
0.8873299956321716
],
[
5... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_30"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1022409935373007484086567 | 1022409935373007484086567193127077203899517811678876878263798660880629410712843169209049031603912989236438872235234032225153105311679122559665768378045409 | 2025-04-16T19:01:13 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.884094 | [
[
-0.03838000074028969,
-0.07168199867010117,
0.08172400295734406
],
[
0.01976200006902218,
0.044884998351335526,
0.058139000087976456
],
[
-0.08258499950170517,
-0.019426999613642693,
0.06719599664211273
],
[
0.07586299628019333,
0.0871879979968071,
-0.02... | [
[
-7.307710647583008,
0.8560078740119934,
1.7726081609725952
],
[
0.8560078740119934,
-10.095539093017578,
4.651884078979492
],
[
1.7726081609725952,
4.651884078979492,
-7.255299091339111
]
] | true | null | null | null | null | null | 1.582453 | 0.389739 | null | CO_2333920418591417274365513 | 2333920418591417274365513519584996208484630285156574915183727032506929030875138985968682714458582586512810855555753609846300156071877400243140033479756651 | 8522218305281366468110659333956342706924487015650711358390571326978291701447668495636290207750316150158250233485005181356925759199026812498050129255551684 | [
[
8.736162185668945,
0,
0
],
[
-0.037080273032188416,
9.06306266784668,
0
],
[
-0.1612555831670761,
-0.5993992686271667,
13.075804710388184
]
] | [
[
8.452730178833008,
3.9498000144958496,
12.291339874267578
],
[
8.549150466918945,
4.111130237579346,
5.637209892272949
],
[
4.533100128173828,
8.557379722595215,
7.063610076904297
],
[
4.238309860229492,
8.708660125732422,
0.6853299736976624
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_240"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1022659963342408550032706 | 10226599633424085500327069974958275205354151335954718063768502427539755547708264261747312674146726299621829195843638026165177605940038831738437299355433720 | 2025-04-16T16:02:31 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,227.727295 | [
[
-0.3122360110282898,
-0.5311999917030334,
0.6075609922409058
],
[
-0.26521798968315125,
0.08341199904680252,
0.07630299776792526
],
[
-0.12833799421787262,
-0.1460389941930771,
-0.12437800318002701
],
[
0.02855299971997738,
-0.31189700961112976,
0.170650... | [
[
-37.68314743041992,
10.527876853942871,
-13.3019380569458
],
[
10.527876853942871,
-53.3751106262207,
23.259689331054688
],
[
-13.3019380569458,
23.259689331054688,
-70.53055572509766
]
] | true | null | null | null | null | null | 4.680628 | 1.186926 | null | CO_1237927157393586865523166 | 12379271573935868655231663508136555917501882521757913005250708277568047698538812756885899966447891840222721091566775838699353686963524511344680434075091924 | 11535151318398617511143639595015244932912448458525230699663363536767161716936195527147018059544374881431538575452673134467537038881421568500198251479020692 | [
[
17.82900619506836,
0,
0
],
[
-0.07567446678876877,
18.496152877807617,
0
],
[
-0.32909494638442993,
-1.2232708930969238,
26.685470581054688
]
] | [
[
9.434220314025879,
3.9713399410247803,
12.281900405883789
],
[
9.2047700881958,
2.7462100982666016,
25.836200714111328
],
[
9.227720260620117,
14.064979553222656,
13.3681001663208
],
[
9.693920135498047,
13.643179893493652,
25.612600326538086
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_130"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1064376613463725629184068 | 10643766134637256291840682358826334886809730987726788213475739793714342166863925905649976390505784463524013714756746340189412910790639448639161599602637037 | 2025-04-16T18:47:00 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,230.039429 | [
[
-0.055716000497341156,
0.34607499837875366,
0.5351849794387817
],
[
0.4482870101928711,
-0.22211399674415588,
-0.11263400316238403
],
[
0.9012879729270935,
0.3826340138912201,
0.41840100288391113
],
[
0.12332899868488312,
-0.28294000029563904,
0.13165000... | [
[
-48.99195861816406,
0.4321838915348053,
20.3483943939209
],
[
0.4321838915348053,
-69.36174774169922,
42.270565032958984
],
[
20.3483943939209,
42.270565032958984,
-87.32855224609375
]
] | true | null | null | null | null | null | 4.187785 | 1.102767 | null | CO_1298621271869224933049179 | 12986212718692249330491796974178322783919561922886620170412912796088264549702464531694644728145031202372756447418349186172930338983463695647441920693736096 | 8232760201065519689436285051595386491945293284611422079252172166534711496543635883677510242612905155238465296009613812566762348795872240548860610868225171 | [
[
17.791824340820312,
0,
0
],
[
-0.07551664859056473,
18.45758056640625,
0
],
[
-0.3284086287021637,
-1.220719814300537,
26.629819869995117
]
] | [
[
8.454879760742188,
2.094449996948242,
12.508480072021484
],
[
7.627089977264404,
3.6536900997161865,
26.096580505371094
],
[
8.276869773864746,
13.726200103759766,
12.513079643249512
],
[
8.462550163269043,
12.62720012664795,
25.60968017578125
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_43"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1065287049609692983426007 | 10652870496096929834260076001086233376066999114454633784482703543423012342760913183448403354266793623803876777541991204967112232618459244375666209808021846 | 2025-04-16T19:01:50 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -156.587448 | [
[
-0.30297601222991943,
-0.009996999986469746,
0.2523129880428314
],
[
-0.16149500012397766,
-0.0020149999763816595,
0.6916149854660034
],
[
-0.8043310046195984,
-0.7119920253753662,
0.38060998916625977
],
[
0.05428300052881241,
0.024483999237418175,
0.200... | [
[
0.15032777190208435,
2.6214771270751953,
7.012932300567627
],
[
2.6214771270751953,
-3.2867205142974854,
5.583937644958496
],
[
7.012932300567627,
5.583937644958496,
0.7780206203460693
]
] | true | null | null | null | null | null | 7.142748 | 1.116812 | null | CO_1166423678011433345907848 | 11664236780114333459078486868079935015947095976806190180631051233686867267203878941985772582602448363851088411131224172746677008602993918789058989712196766 | 6115534658714288294726824081964625627633512993696671076267298522729633173589885968755444306381770504356847560022243307724349200646544731518819208253412427 | [
[
8.796707153320312,
0,
0
],
[
-0.037337254732847214,
9.125873565673828,
0
],
[
-0.1623731553554535,
-0.6035533547401428,
13.166425704956055
]
] | [
[
8.375280380249023,
3.447279930114746,
12.925350189208984
],
[
1.2703100442886353,
5.4835100173950195,
5.7423601150512695
],
[
6.732110023498535,
6.00314998626709,
5.845920085906982
],
[
4.402329921722412,
8.762439727783203,
0.14932000637054443
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_7"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1064194416851333794620171 | 10641944168513337946201714773646541828318346635343853803110635562199747529383884158026669273863685670760821146097392132822058748703093085383334252705951932 | 2025-04-16T21:27:46 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,234.097412 | [
[
0.10802499949932098,
-0.44821399450302124,
-0.44414299726486206
],
[
-0.08429600298404694,
-0.16695000231266022,
-0.09421899914741516
],
[
0.4929099977016449,
1.3161139488220215,
0.04756300151348114
],
[
-0.2808380126953125,
-0.355087012052536,
0.0716670... | [
[
-20.909910202026367,
7.635440826416016,
17.78895378112793
],
[
7.635440826416016,
-38.66975784301758,
16.627206802368164
],
[
17.78895378112793,
16.627206802368164,
-30.053125381469727
]
] | true | null | null | null | null | null | 4.35683 | 1.193678 | null | CO_1299936091509112800604392 | 12999360915091128006043928388276056540840883462969052997818205936683093271765979564654074324152257410560830482546726347509593133063685086284425384642143004 | 2716853231427396296781019387397900482762758526145725066099732292157064250458959765524094647749609259584176637630199060442132822530393789080047686279336709 | [
[
17.60902976989746,
0,
0
],
[
-0.07474078238010406,
18.2679443359375,
0
],
[
-0.3250345289707184,
-1.2081780433654785,
26.35622215270996
]
] | [
[
8.103679656982422,
3.9151599407196045,
12.901280403137207
],
[
8.512040138244629,
3.386820077896118,
25.626779556274414
],
[
10.09099006652832,
11.094579696655273,
12.151579856872559
],
[
8.683130264282227,
12.328080177307129,
25.69297981262207
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_81"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1064781413352625589100817 | 10647814133526255891008179543145947802723483725056743999023125892968927339400308201662062458064726824424236376135687366977275598600407093081189008665586417 | 2025-04-16T20:18:09 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.327591 | [
[
-0.9143639802932739,
0.0013960000360384583,
0.403425008058548
],
[
-0.41299399733543396,
0.008124999701976776,
0.299237996339798
],
[
0.09844399988651276,
0.023395000025629997,
-0.1774040013551712
],
[
-0.07055500149726868,
0.16280199587345123,
0.3812020... | [
[
-7.320921897888184,
-0.5427852272987366,
-1.521065354347229
],
[
-0.5427852272987366,
-10.497984886169434,
8.206259727478027
],
[
-1.521065354347229,
8.206259727478027,
-8.861735343933105
]
] | true | null | null | null | null | null | 3.101185 | 1.044101 | null | CO_1084794320193190063271345 | 10847943201931900632713457600856815115688878950524312920676787875772207331646344659496219441697297365562421521761305228636908451077983312062795245657483510 | 12876565140088839370976797332464041717226429103900779095678758175245467783061831549167988690750215879649588404782339139618852477370954295335302981205621485 | [
[
9.025017738342285,
0,
0
],
[
-0.038306307047605515,
9.362726211547852,
0
],
[
-0.16658739745616913,
-0.6192179918289185,
13.508147239685059
]
] | [
[
0.427480012178421,
3.7862799167633057,
12.748909950256348
],
[
8.579739570617676,
4.463190078735352,
5.490200042724609
],
[
3.6252400875091553,
8.376110076904297,
6.971260070800781
],
[
4.366199970245361,
7.9380202293396,
13.425909996032715
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_253"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1064788398484881496329723 | 10647883984848814963297230869274653204096233069910152084613797233729343279752367049840274363624132203468044763238482990933290818454415451206724788284550660 | 2025-04-16T17:56:50 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,227.218506 | [
[
-0.08033200353384018,
0.5161349773406982,
0.731319010257721
],
[
-0.14525599777698517,
-0.173552006483078,
-0.5585489869117737
],
[
0.31790900230407715,
-0.034311000257730484,
0.22676600515842438
],
[
0.11407600343227386,
-0.14667199552059174,
-0.2436369... | [
[
36.1669807434082,
4.422617435455322,
52.435665130615234
],
[
4.422617435455322,
-27.351795196533203,
12.906567573547363
],
[
52.435665130615234,
12.906567573547363,
-15.120447158813477
]
] | true | null | null | null | null | null | 6.986556 | 1.24221 | null | CO_1449161386280134282360731 | 1449161386280134282360731850717850297426670728566501953348558887495389167719502428443093448702220670437350940034065325461416240848827068399921471324543518 | 3344295325192290190847596480823317921683444575668920068642582085649110674134289877446177980036055105026900184058414659616440146220159502511727108310373551 | [
[
17.680397033691406,
0,
0
],
[
-0.0750436931848526,
18.341981887817383,
0
],
[
-0.3263518512248993,
-1.2130745649337769,
26.46303939819336
]
] | [
[
8.108759880065918,
3.002700090408325,
12.771289825439453
],
[
11.101630210876465,
1.921839952468872,
5.100749969482422
],
[
6.679110050201416,
11.51930046081543,
12.800390243530273
],
[
8.200499534606934,
12.273799896240234,
26.357990264892578
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_63"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1023194630731542509989608 | 10231946307315425099896084207132422685635249175693008863215486852209966652457229290930746180868262820971512329389475144961235759458761638449790480525680161 | 2025-04-16T22:04:30 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.654419 | [
[
-0.33484798669815063,
-0.27924299240112305,
0.3306330144405365
],
[
-0.986070990562439,
-0.5034769773483276,
-0.6896439790725708
],
[
0.049897000193595886,
-0.4502669870853424,
0.35688599944114685
],
[
0.17327499389648438,
0.33229100704193115,
-0.2872999... | [
[
-11.330137252807617,
-4.397083759307861,
0.2675965428352356
],
[
-4.397083759307861,
-5.785411834716797,
2.0587730407714844
],
[
0.2675965428352356,
2.0587730407714844,
-3.7957751750946045
]
] | true | null | null | null | null | null | 3.538686 | 1.320337 | null | CO_7463920790923423498582024 | 7463920790923423498582024043132249350094999220318178205903698307345847426375999800225856750740686015771223219132334116520989357552142486381059057844745034 | 1335246462014163362071598054412498169664360824392172624654948297786929159015976181199705326310954529780097703402913435787668263403308136799658637662860976 | [
[
9.010937690734863,
0,
0
],
[
-0.03824654594063759,
9.348119735717773,
0
],
[
-0.16632750630378723,
-0.6182519793510437,
13.48707389831543
]
] | [
[
8.714539527893066,
4.4400200843811035,
13.270509719848633
],
[
6.733719825744629,
7.454430103302002,
5.544069766998291
],
[
3.676800012588501,
8.993940353393555,
6.90841007232666
],
[
4.913370132446289,
8.307220458984375,
0.2916400134563446
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_270"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1023138850379578235927996 | 10231388503795782359279968712424135897587953606759261712533767816843981310237340578165886455353724196102859713502600464648146825416866774908171121648663561 | 2025-04-16T17:12:12 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.607509 | [
[
0.028531,
-0.055559,
-0.060584
],
[
-0.048205,
0.020707,
0.075506
],
[
0.018196,
-0.027198,
0.044007
],
[
0.114363,
-0.048983,
-0.023348
],
[
-0.129431,
0.180583,
0.206148
],
[
-0.001606,
-0.015116,
-0.016263
],
[
... | [] | null | null | null | null | null | null | 1.557632 | 0.439618 | null | CO_8951544054869706213256986 | 8951544054869706213256986686870534876660302616045780083883516945848286444577179402446143910508337689020046535313263412668941407864109761550415790015542127 | 8086100599865763189945018043780133734557116186574799892150638836621470898920978596498063467031713971972545294735148107128826079620057782440933169637804669 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.38338,
4.4874,
11.86619
],
[
8.25927,
4.49355,
5.15217
],
[
4.3334,
8.47866,
6.5876
],
[
4.19705,
0.00304,
0.63302
],
[
2.22153,
2.50793,
1.84349
],
[
6.29519,
6.61413,
3.25323
],
[
1.78443,
7.16665,
9.27... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_553"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1065916954333427854108308 | 10659169543334278541083084812504383554343442857836659355657939898804310200568160830907470764787070130783308760233021572995350281814333874200421570510259088 | 2025-04-16T20:40:07 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,221.423096 | [
[
-0.4390060007572174,
-0.3833729922771454,
-0.6781520247459412
],
[
0.4265350103378296,
0.30937400460243225,
-0.4508790075778961
],
[
-1.0560699701309204,
-0.341511994600296,
-0.8089410066604614
],
[
0.00853000022470951,
0.5611879825592041,
0.099839001893... | [
[
-57.745819091796875,
-0.8740071654319763,
5.359787464141846
],
[
-0.8740071654319763,
-86.82933044433594,
23.149675369262695
],
[
5.359787464141846,
23.149675369262695,
-84.69354248046875
]
] | true | null | null | null | null | null | 4.961127 | 1.144436 | null | CO_4102430218664632043641620 | 4102430218664632043641620769473445867424472270370672652002403711896767990367589403971385846359520313201893660985574678645253262931457665395696478348062853 | 5596216698752505569907272766309413246819985036550603273243698340257703340957547546162791295457900492231829639779214213889366751205287882168504013781661651 | [
[
17.903812408447266,
0,
0
],
[
-0.07599198073148727,
18.573759078979492,
0
],
[
-0.330475777387619,
-1.2284035682678223,
26.79743766784668
]
] | [
[
11.769439697265625,
6.26092004776001,
16.197290420532227
],
[
17.641040802001953,
3.813999891281128,
0.5321300029754639
],
[
11.538439750671387,
2.261929988861084,
12.411789894104004
],
[
15.623640060424805,
11.120980262756348,
3.3127601146698
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_136"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1065828485242290333332210 | 1065828485242290333332210056102298487317042322823856680278900162828360522194159906938715485315119418544720843946045278014683524216556282175836567266261017 | 2025-04-16T17:20:02 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.742188 | [
[
-0.2197510004043579,
-0.21307699382305145,
-0.08190199732780457
],
[
0.027573000639677048,
0.43523499369621277,
-0.6726679801940918
],
[
-0.24250799417495728,
0.3993949890136719,
0.2216079980134964
],
[
0.10879699885845184,
-0.13026799261569977,
-0.34147... | [
[
-5.962136745452881,
-0.4043753743171692,
-4.991951942443848
],
[
-0.4043753743171692,
0.6037673354148865,
9.087048530578613
],
[
-4.991951942443848,
9.087048530578613,
-4.753631114959717
]
] | true | null | null | null | null | null | 5.326637 | 1.234402 | null | CO_1291979461765274595411755 | 12919794617652745954117558310682039876384470813329967726164391860208370769979369018963013728507446809747480373312318774094845057046654673200302316075344744 | 6460295021470083683691296275021443963217531647570288730172522533594428372688068535038152347275357314113687329184773419373962946388913020746125572383817995 | [
[
8.98643970489502,
0,
0
],
[
-0.03814256563782692,
9.322705268859863,
0
],
[
-0.16587531566619873,
-0.6165711283683777,
13.450406074523926
]
] | [
[
8.144909858703613,
3.273319959640503,
12.997540473937988
],
[
8.793009757995605,
3.640899896621704,
6.619339942932129
],
[
6.9476799964904785,
6.3823699951171875,
9.397689819335938
],
[
4.384099960327148,
8.089079856872559,
0.7738100290298462
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_50"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1065857183990663745059972 | 10658571839906637450599722070404341335693322028209761547682804888231543836965919318704642466259629068646922362351886916301061764633499347958076717007733183 | 2025-04-16T18:30:26 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,234.397827 | [
[
-0.8250920176506042,
0.043324001133441925,
0.9120619893074036
],
[
0.6473429799079895,
-0.25496500730514526,
0.7454990148544312
],
[
-0.12524600327014923,
-0.4191100001335144,
-0.4702799916267395
],
[
-0.8294029831886292,
-0.13127200305461884,
0.49172300... | [
[
-18.286884307861328,
-7.924992561340332,
-0.16434648633003235
],
[
-7.924992561340332,
-49.290008544921875,
21.547224044799805
],
[
-0.16434648633003235,
21.547224044799805,
-31.028060913085938
]
] | true | null | null | null | null | null | 6.010768 | 1.179084 | null | CO_1169611360876580067861570 | 11696113608765800678615701789517817042232968550071765729393664235629321588496096852594796245183499266484090526990704160031384360976960891308581597912216602 | 2300545307931951331249858053648147751688081536784916419468098936300651859456828544051341766997720454273069158993295115515910073384898768642170022798958512 | [
[
17.66173553466797,
0,
0
],
[
-0.0749644935131073,
18.32262420654297,
0
],
[
-0.3260074257850647,
-1.211794376373291,
26.435110092163086
]
] | [
[
7.514480113983154,
2.970139980316162,
12.457420349121094
],
[
8.08411979675293,
3.479490041732788,
25.30702018737793
],
[
8.973119735717773,
13.291119575500488,
12.725919723510742
],
[
8.528129577636719,
12.531020164489746,
25.418819427490234
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_25"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1023348894288239323863325 | 10233488942882393238633253298418294290924716147229932061677645107135627862190487705483951032727003227251815931532651481968079180001497282606095715478750365 | 2025-04-16T20:12:06 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -159.683823 | [
[
-0.0053900000639259815,
0.4073620140552521,
-0.20518000423908234
],
[
0.06198799982666969,
0.16590100526809692,
-0.32355400919914246
],
[
0.13715900480747223,
-0.13755300641059875,
-0.0030819999519735575
],
[
0.18620699644088745,
-0.03856100142002106,
-0... | [
[
-13.929214477539062,
2.0757980346679688,
4.469027042388916
],
[
2.0757980346679688,
-15.376274108886719,
2.1861624717712402
],
[
4.469027042388916,
2.1861624717712402,
-14.002915382385254
]
] | true | null | null | null | null | null | 3.005639 | 0.612203 | null | CO_3759575093797393627366130 | 3759575093797393627366130218135984759794055342992978823902063642118365585039181098140167553923694350230668345124117884646396536276587083180633055587780381 | 4211035675090155019676762554851805272326129560657198678493187414112352682056179482277652805380725699510336190481879854904763941042424527622891872778177105 | [
[
8.890752792358398,
0,
0
],
[
-0.037736423313617706,
9.223437309265137,
0
],
[
-0.16410908102989197,
-0.6100059151649475,
13.3071870803833
]
] | [
[
8.592470169067383,
3.9154698848724365,
12.505629539489746
],
[
0.0033100000582635403,
4.1902899742126465,
5.9822797775268555
],
[
4.300980091094971,
-0.1037599965929985,
7.546309947967529
],
[
4.060379981994629,
8.924989700317383,
0.8107200264930725
],... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_296"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1023402056583023232983145 | 10234020565830232329831451147607970719380894968802139472029531816268750233749954067505702553545828852153377566565096831264573153084571864464311837044564363 | 2025-04-16T21:57:13 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.562378 | [
[
-0.1093979999423027,
-0.42111799120903015,
-0.18053500354290009
],
[
0.18000799417495728,
0.28260400891304016,
-0.30526700615882874
],
[
-0.5135210156440735,
-0.15782099962234497,
-0.2817470133304596
],
[
0.17346100509166718,
-0.30903398990631104,
-0.324... | [
[
4.712727069854736,
-7.702718734741211,
-9.38204288482666
],
[
-7.702718734741211,
4.946147918701172,
-4.715875148773193
],
[
-9.38204288482666,
-4.715875148773193,
7.178670883178711
]
] | true | null | null | null | null | null | 5.326254 | 1.418718 | null | CO_1046892948045864343602111 | 10468929480458643436021118479192222424608268109466002101061031411874723392515152471142283769069821173736300170390736999162218921928966905686949520375292051 | 10365061162735081858730698333078482031605405338529888645267962198398881537320023380445444192348598393868045773993011936353016492617761853265460362258995090 | [
[
8.816556930541992,
0,
0
],
[
-0.03742150217294693,
9.146465301513672,
0
],
[
-0.16273954510688782,
-0.6049152612686157,
13.196134567260742
]
] | [
[
6.578579902648926,
7.70980978012085,
4.636469841003418
],
[
1.4432899951934814,
2.1474499702453613,
6.0318498611450195
],
[
5.019000053405762,
0.45629000663757324,
7.077040195465088
],
[
5.82882022857666,
1.6074899435043335,
11.494099617004395
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_74"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4722139009675569840091294 | 4722139009675569840091294403975915229709825089262868713819525285007042716924815133576385705099987165037969578893528103488398120001688476061982804096381172 | 2025-04-16T17:47:45 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.537978 | [
[
0.029621,
0.108311,
-0.084477
],
[
0.079071,
0.119516,
-0.102947
],
[
0.015593,
0.078499,
-0.056639
],
[
0.018223,
0.003642,
-0.063493
],
[
0.374823,
-0.065961,
0.103388
],
[
0.132463,
0.056474,
-0.004057
],
[
0.00... | [] | null | null | null | null | null | null | 1.848607 | 0.493163 | null | CO_4812205691508690643571744 | 4812205691508690643571744506941706726517828608709318563931293513354589723413713169701492813688501560119925685672471171458710891464903889748075889595601075 | 10700699466478865592075133520890576083827268644811032900727812662569145145645738923409658279411868630344957372444614340082392619486044587516929376422972868 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.33215,
4.471,
11.85643
],
[
8.18508,
4.49658,
5.20412
],
[
4.25908,
8.48296,
6.64951
],
[
4.18572,
8.75316,
0.30126
],
[
2.1477,
2.54311,
1.87437
],
[
6.26519,
6.55501,
3.2265
],
[
1.77392,
7.14668,
9.311... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_237"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4736884766417793761347621 | 4736884766417793761347621655016813218421672041415441823357385759861335258679155363357778677621821711004943781124617167074601187406719683446507821438198787 | 2025-04-16T17:02:50 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.823975 | [
[
0.5062860250473022,
0.0046720001846551895,
0.14073500037193298
],
[
-1.0398969650268555,
0.8157740235328674,
0.30932700634002686
],
[
-0.17589999735355377,
-0.25872600078582764,
-0.07843799889087677
],
[
-0.06884600222110748,
-0.08794700354337692,
0.1089... | [
[
-0.23783224821090698,
-3.361100912094116,
-4.3090949058532715
],
[
-3.361100912094116,
5.440896034240723,
-4.565277099609375
],
[
-4.3090949058532715,
-4.565277099609375,
1.2626748085021973
]
] | true | null | null | null | null | null | 4.130065 | 1.178458 | null | CO_8149825094147313945919796 | 8149825094147313945919796918621286069790475468641432875695491854278053553238622667504757850963723972136446459641674582323172468531067919436896356204132675 | 11988024071135951465651444842220371188538206920827903468316866003002388798409283939497028780085178040685066576481548563823688862744757004442544988360373117 | [
[
8.84091567993164,
0,
0
],
[
-0.03752489387989044,
9.171735763549805,
0
],
[
-0.16318917274475098,
-0.6065865159034729,
13.23259449005127
]
] | [
[
5.101960182189941,
6.233839988708496,
11.417530059814453
],
[
8.289529800415039,
2.131999969482422,
5.107870101928711
],
[
5.622029781341553,
0.2554300129413605,
0.2263299971818924
],
[
6.451729774475098,
2.5891799926757812,
1.9364999532699585
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_167"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4752004448851348633767726 | 4752004448851348633767726188408332611507547048816539772044723782992229046130796330933500526126893728000497396708887816938590661216559932150991765822973546 | 2025-04-16T16:23:19 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -161.873947 | [
[
-0.02568499930202961,
0.14736400544643402,
0.011765999719500542
],
[
0.16863499581813812,
0.0469370000064373,
-0.2344519942998886
],
[
-0.01962199993431568,
0.08657199889421463,
-0.05773099884390831
],
[
0.2742449939250946,
-0.13266199827194214,
-0.19277... | [
[
-3.861584424972534,
1.1430729627609253,
3.3039591312408447
],
[
1.1430729627609253,
-12.40913200378418,
-0.32520946860313416
],
[
3.3039591312408447,
-0.32520946860313416,
-7.423885345458984
]
] | true | null | null | null | null | null | 2.049165 | 0.480385 | null | CO_7873750219442178653793273 | 7873750219442178653793273143504809322514845441147413441649606881672483736444814123028536024279213555590450513337553348755642274773119803365557788454274929 | 11906584405029707843071323710847879486375447744990354120389484510486426892597420711169752685165532861008351163625889870438474962996763811564863845728914926 | [
[
8.711020469665527,
0,
0
],
[
-0.036973562091588974,
9.036980628967285,
0
],
[
-0.1607915163040161,
-0.5976743102073669,
13.038174629211426
]
] | [
[
8.285770416259766,
3.8596699237823486,
12.251819610595703
],
[
8.4139404296875,
4.404409885406494,
5.683189868927002
],
[
4.4417500495910645,
8.400110244750977,
7.098629951477051
],
[
3.9923501014709473,
8.898810386657715,
0.6825199723243713
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_96"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1066793588478406972579381 | 10667935884784069725793815859543100543653861670547024292525122552973340560608646520223356200195858718451299491572698179652411239647184366047536577314396480 | 2025-04-16T16:54:28 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.531498 | [
[
-0.042933,
-0.003568,
-0.050426
],
[
-0.005188,
-0.038927,
0.103387
],
[
-0.062412,
0.114795,
0.000578
],
[
0.003697,
0.019847,
0.090015
],
[
-0.156577,
-0.119768,
0.227837
],
[
0.031272,
-0.006071,
-0.075695
],
[
... | [] | null | null | null | null | null | null | 2.043501 | 0.488493 | null | CO_2497822733845158253315788 | 2497822733845158253315788823235710431497107320270017935431486419056846519316561161805804216682359973254359432920230734846909160046733815776662331363001020 | 7914431901893665797975480443643228958595976689298940717902933983743539560950684008209027258310417012820412575541275763545427978212721013165591324380124073 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.39238,
4.46498,
11.87304
],
[
8.22926,
4.52165,
5.11893
],
[
4.31132,
8.44198,
6.59629
],
[
4.16467,
8.71974,
0.24827
],
[
2.22093,
2.56122,
1.8413
],
[
6.277,
6.53378,
3.24941
],
[
1.81263,
7.1493,
9.321... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_81"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1067993021094908503788279 | 10679930210949085037882797102848786572225683784514486782089199683241887104489093165945373914112236667764112222317279659994708341052388075747909858926307097 | 2025-04-16T18:26:37 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,223.585938 | [
[
-0.07824700325727463,
-0.14315000176429749,
0.7533519864082336
],
[
0.07771100103855133,
0.09758300334215164,
-0.5695099830627441
],
[
-0.0533440001308918,
0.5178459882736206,
0.6385430097579956
],
[
0.28884100914001465,
0.99720698595047,
1.3254430294036... | [
[
-35.49716567993164,
7.531414031982422,
31.471027374267578
],
[
7.531414031982422,
-71.14649963378906,
33.80999755859375
],
[
31.471027374267578,
33.80999755859375,
-30.95306968688965
]
] | true | null | null | null | null | null | 6.333616 | 1.243595 | null | CO_1109754117766477945526308 | 11097541177664779455263087675665427570568165397952042799527595101167998695072884914523809620217452152415972820370242614295297463313816495255362829203985284 | 11340066813038787688655085937952736533762869218971359948956849135689853120340786772837220576011334988751552095662569485634121480865297649033698456683824625 | [
[
17.717716217041016,
0,
0
],
[
-0.0752020999789238,
18.380699157714844,
0
],
[
-0.3270407021045685,
-1.2156351804733276,
26.518898010253906
]
] | [
[
8.87360954284668,
3.9324100017547607,
12.409219741821289
],
[
7.96550989151001,
3.1558799743652344,
26.445720672607422
],
[
8.211099624633789,
12.204850196838379,
12.292320251464844
],
[
8.738829612731934,
12.871649742126465,
26.069419860839844
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_35"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1023668455445194614800687 | 10236684554451946148006878918502059921082663486147778070894266888226007148668567065634782016602404145525960956160102685630016059299511377830549163758491759 | 2025-04-16T18:01:59 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -150.516769 | [
[
0.8026490211486816,
-0.4442870020866394,
-0.1016089990735054
],
[
-0.24371099472045898,
-0.01167299970984459,
-0.04330100119113922
],
[
0.22270700335502625,
-0.4090709984302521,
-0.21884700655937195
],
[
-0.1441439986228943,
0.17748600244522095,
0.296773... | [
[
-6.358617782592773,
0.45941731333732605,
-2.854797840118408
],
[
0.45941731333732605,
-1.6833332777023315,
6.9662394523620605
],
[
-2.854797840118408,
6.9662394523620605,
1.9577133655548096
]
] | true | null | null | null | null | null | 3.282691 | 1.200593 | null | CO_9673575855726540594265180 | 9673575855726540594265180167077997685284380501034884532908939819825798189631735172876894937465799881527223578674084524585118424481503043525870029240366493 | 9969384557664143515114847135021286277922123429076950307324244138731519436176074952320944055871130218990240432042605796930163535286902853621615653783403293 | [
[
9.116498947143555,
0,
0
],
[
-0.0386945977807045,
9.45763111114502,
0
],
[
-0.16827599704265594,
-0.625494658946991,
13.645071983337402
]
] | [
[
6.431560039520264,
2.26813006401062,
11.33446979522705
],
[
4.009339809417725,
8.613759994506836,
7.736149787902832
],
[
8.815489768981934,
6.638010025024414,
7.991330146789551
],
[
1.1962699890136719,
3.6186599731445312,
13.643619537353516
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_71"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1066122343996881809710916 | 1066122343996881809710916832393022744633452623227948927897674121744509343282488654068598142365008918156570655442578973418435675934820379999320517716014456 | 2025-04-16T15:44:44 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.914322 | [
[
-0.003126000054180622,
0.12090300023555756,
-0.12251599878072739
],
[
-0.35435500741004944,
0.16400200128555298,
0.17115899920463562
],
[
-0.1611039936542511,
0.0744440034031868,
-0.14531899988651276
],
[
0.9854609966278076,
-0.4126110076904297,
0.424010... | [
[
-2.609937906265259,
-2.416036605834961,
2.0600852966308594
],
[
-2.416036605834961,
-5.624835014343262,
5.413636684417725
],
[
2.0600852966308594,
5.413636684417725,
-8.270273208618164
]
] | true | null | null | null | null | null | 3.028438 | 1.228055 | null | CO_1292255496150013213231878 | 12922554961500132132318783274737405748066062409391962508068918713541029274203636784719742573870557122740920416455307726337610540199924949852992233048340274 | 2117770061464788528802641022100962824763688263662494886441399806078560968367172104580199685037921305080197040871565688878346355422919730255203683523636932 | [
[
8.985607147216797,
0,
0
],
[
-0.03813903033733368,
9.3218412399292,
0
],
[
-0.16585993766784668,
-0.6165140271186829,
13.449159622192383
]
] | [
[
6.4721598625183105,
2.096950054168701,
9.385430335998535
],
[
6.7634100914001465,
1.0456000566482544,
5.503349781036377
],
[
7.307219982147217,
7.500329971313477,
4.198249816894531
],
[
5.624919891357422,
2.524369955062866,
2.171750068664551
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_32"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1066112754461633584473085 | 10661127544616335844730853419897545171797325240174378347757104877775449245472035277656042477447450420628164538818985205675667128958237360071912065937930756 | 2025-04-16T15:23:10 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,221.192749 | [
[
0.6820340156555176,
1.7617980241775513,
-0.5791299939155579
],
[
-0.38100099563598633,
0.2399049997329712,
-0.06197499856352806
],
[
0.34287598729133606,
-0.04778899997472763,
0.276311993598938
],
[
0.12319300323724747,
-0.1851080060005188,
-0.1244620010... | [
[
-28.020774841308594,
-0.16322541236877441,
6.768218040466309
],
[
-0.16322541236877441,
-64.81209564208984,
0.011948821134865284
],
[
6.768218040466309,
0.011948821134865284,
-68.1446304321289
]
] | true | null | null | null | null | null | 4.853041 | 1.175891 | null | CO_5688255737690693503468399 | 568825573769069350346839996177091777976047106651922144564179972814154712031666825656777282804536474849966390630637772047267231736361112197768824138452334 | 4246342173748674856410582757379066411200823473551591347693027985867228851901687981316117749035474193237039417711173548622133767377653532148035819719413637 | [
[
17.983154296875,
0,
0
],
[
-0.07632873952388763,
18.656068801879883,
0
],
[
-0.33194026350975037,
-1.2338471412658691,
26.91619110107422
]
] | [
[
10.901410102844238,
5.164649963378906,
17.244760513305664
],
[
1.0639599561691284,
11.276840209960938,
6.98822021484375
],
[
11.233309745788574,
2.19419002532959,
13.23285961151123
],
[
4.187660217285156,
8.483630180358887,
0.02425999939441681
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_59"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1067582425651091659272210 | 10675824256510916592722103531063529519472714032343155266750770140775634849914692521038102015268516100611589343787130482502881292196354603498827589732975909 | 2025-04-16T15:23:14 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.547166 | [
[
-0.040692,
-0.10159,
0.064771
],
[
-0.021659,
0.015798,
0.066329
],
[
0.016785,
-0.032243,
0.001984
],
[
-0.134218,
-0.00557,
0.038914
],
[
-0.067232,
-0.035542,
0.03626
],
[
-0.1042,
-0.039466,
-0.020706
],
[
0.10... | [] | null | null | null | null | null | null | 1.750706 | 0.476189 | null | CO_1121798058403586807726555 | 11217980584035868077265557413634929772437342491262532263525184133924949690921954195669693791848854559410646917610213288662889180997117898451991263259498709 | 1065689499584452422385255010548127809633700744362954131720200771112541530749387175959475099883436045915614562617045808535148846679371227577953370478112244 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.41443,
4.46502,
11.80483
],
[
8.22105,
4.4735,
5.1248
],
[
4.29959,
8.52301,
6.6395
],
[
4.20801,
8.75227,
0.2746
],
[
2.24003,
2.54488,
1.85319
],
[
6.33884,
6.57185,
3.28147
],
[
1.79416,
7.10363,
9.327... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_444"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1067703935423674207604723 | 10677039354236742076047235785474074958185006378817606054605011515776381859204078024583961959994649298018239018107337210363541478998955885652956926364189017 | 2025-04-16T17:29:43 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.106216 | [
[
-0.20267799496650696,
-0.5048890113830566,
-0.06352700293064117
],
[
-0.13758400082588196,
-0.24618899822235107,
-0.012759000062942505
],
[
0.2113109976053238,
0.3170889914035797,
0.15734900534152985
],
[
-0.42718198895454407,
0.030775999650359154,
0.158... | [
[
-10.552274703979492,
1.275260329246521,
-1.0074596405029297
],
[
1.275260329246521,
-6.4540696144104,
-3.68583083152771
],
[
-1.0074596405029297,
-3.68583083152771,
-19.873764038085938
]
] | true | null | null | null | null | null | 3.68966 | 1.18067 | null | CO_5024913056557023171336254 | 502491305655702317133625412187906709049639488942423478808938143664309485800746295006606986549679653225470321224809633130728724649414693884335286635110568 | 13111006066715393974187386734799738324230353097915579789092192281055183558591761106127546634399615521417903418153214381072074019653028798413510033847470717 | [
[
9.095845222473145,
0,
0
],
[
-0.038606930524110794,
9.436203956604004,
0
],
[
-0.16789475083351135,
-0.624077558517456,
13.614157676696777
]
] | [
[
6.758200168609619,
2.625619888305664,
8.630410194396973
],
[
4.831110000610352,
8.05856990814209,
0.24500000476837158
],
[
1.8959100246429443,
7.6161699295043945,
4.019529819488525
],
[
6.488180160522461,
5.463449954986572,
11.132109642028809
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_157"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1024646224343347009702336 | 10246462243433470097023369375351971798628410416662476879215880714063459654294133185124495378200998843115904471633477553974093290824577703112538146991921505 | 2025-04-16T16:09:56 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,223.688843 | [
[
-0.06570599973201752,
0.2166150063276291,
-0.18304799497127533
],
[
0.20002999901771545,
0.3723190128803253,
0.001133000012487173
],
[
0.22450999915599823,
0.5317440032958984,
-0.2507849931716919
],
[
1.2066129446029663,
1.1360540390014648,
0.03764000162... | [
[
-17.148727416992188,
-3.1464390754699707,
13.836614608764648
],
[
-3.1464390754699707,
-51.17280197143555,
14.327680587768555
],
[
13.836614608764648,
14.327680587768555,
-76.29094696044922
]
] | true | null | null | null | null | null | 5.543565 | 1.245194 | null | CO_6085610788479439424297516 | 6085610788479439424297516944936541968957172061579076663621343837445671931741616697010356172216308837381863301230540991420718289316243349324398447883198078 | 1655948474045838402328720631217867364346036859736656016054076451764407157078567234149255742441445376341110627209897900013981000537537624556160888244542619 | [
[
17.74186134338379,
0,
0
],
[
-0.07530458271503448,
18.405746459960938,
0
],
[
-0.32748639583587646,
-1.2172918319702148,
26.555036544799805
]
] | [
[
10.52396011352539,
2.9128201007843018,
13.425689697265625
],
[
8.334329605102539,
2.7514400482177734,
26.347789764404297
],
[
9.491040229797363,
12.497079849243164,
12.044090270996094
],
[
5.841060161590576,
10.440580368041992,
0.21498000621795654
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_45"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4776504705089823897640156 | 4776504705089823897640156336448576604746475201467079834149409373368776921277281943256602737616751757256202961819749644941171767537421440669172117794967365 | 2025-04-16T17:11:15 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,224.412964 | [
[
-0.29229700565338135,
0.4134730100631714,
0.25216299295425415
],
[
0.10325200110673904,
0.42316699028015137,
0.062132999300956726
],
[
0.29044100642204285,
0.3431819975376129,
0.22485500574111938
],
[
-0.6087480187416077,
0.05611399933695793,
-0.50967299... | [
[
-20.03053855895996,
-1.9003562927246094,
22.74603271484375
],
[
-1.9003562927246094,
-39.308807373046875,
10.881282806396484
],
[
22.74603271484375,
10.881282806396484,
-44.72441482543945
]
] | true | null | null | null | null | null | 4.368888 | 1.176917 | null | CO_1182084243153926942122117 | 11820842431539269421221170824330353417610538919472063523815854899571152768632910418588959797731935245071186120210691193228016269909095610706236689154034938 | 4500458643799251880188087251053054004376489507939574596866950796021727285003093196471174709560830855167578510191830024342850557378258171396377018069698201 | [
[
17.704160690307617,
0,
0
],
[
-0.07514456659555435,
18.366636276245117,
0
],
[
-0.3267905116081238,
-1.2147051095962524,
26.49860954284668
]
] | [
[
16.156810760498047,
0.7109100222587585,
9.427069664001465
],
[
2.2255899906158447,
16.223920822143555,
0.9397500157356262
],
[
5.704360008239746,
11.081620216369629,
11.204070091247559
],
[
11.240010261535645,
15.410619735717773,
2.0780398845672607
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_63"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4759769616227416971207647 | 47597696162274169712076478322839751396341806846731177394785297564901748709834390721860957370088234351212434131028968662039776037541110446064455662941225 | 2025-04-16T16:20:54 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,256.892334 | [
[
0.1348540037870407,
0.04265600070357323,
0.47094398736953735
],
[
-0.29463300108909607,
0.2701900005340576,
0.1469459980726242
],
[
0.06940600275993347,
-0.4017780125141144,
0.41782400012016296
],
[
0.0005380000220611691,
-0.04383999854326248,
-0.3613899... | [
[
-39.467247009277344,
2.8201963901519775,
19.994686126708984
],
[
2.8201963901519775,
-40.07391357421875,
-3.760800838470459
],
[
19.994686126708984,
-3.760800838470459,
-35.508819580078125
]
] | true | null | null | null | null | null | 4.521454 | 1.063736 | null | CO_3602068834138985758994815 | 3602068834138985758994815515682568520140745549370193097048375810300919998527377728539564407011729060521791136839351123472303377529817631595575914969346424 | 11685880120612648073575202695887679141757874669709763834209249044634894790912666591216239551735052844901163904841505924218834247244850935150246232189127918 | [
[
17.527559280395508,
0,
0
],
[
-0.07439498603343964,
18.183425903320312,
0
],
[
-0.32353073358535767,
-1.2025883197784424,
26.234281539916992
]
] | [
[
8.061059951782227,
3.8965001106262207,
12.206310272216797
],
[
9.214420318603516,
2.7570900917053223,
25.76321029663086
],
[
8.162989616394043,
13.793219566345215,
12.208809852600098
],
[
8.14402961730957,
12.248720169067383,
25.074710845947266
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.005_set.000_17"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4785105708527956613083598 | 4785105708527956613083598871379956833935838424835827633215127819932770111767772917902746334096872459866133481369861379919512810914248636711922734870037329 | 2025-04-16T21:57:13 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.648142 | [
[
0.050688,
0.006033,
-0.136387
],
[
-0.11832,
-0.038443,
0.024859
],
[
-0.037388,
0.073725,
-0.183176
],
[
0.035162,
-0.01312,
-0.03941
],
[
0.029237,
-0.24205,
-0.000913
],
[
-0.085518,
-0.140504,
-0.000061
],
[
-0... | [] | null | null | null | null | null | null | 1.467509 | 0.418624 | null | CO_2054990402001159591500719 | 205499040200115959150071909982498808255601001284123070875633063885572046586559368507487339348203621335372232526573906993754847060729000805914370190377975 | 11795772721715851355489387025020128852410502072245542138852838752156742117952930839059129110165827482194879525418517664123175107530743858146968596551454567 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.36516,
4.48375,
11.87025
],
[
8.20282,
4.52534,
5.11788
],
[
4.32122,
8.48256,
6.64727
],
[
4.12062,
8.74396,
0.26824
],
[
2.20657,
2.58401,
1.88597
],
[
6.34842,
6.60234,
3.24141
],
[
1.7542,
7.12062,
9.... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_6"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1069160796634945093282681 | 10691607966349450932826813442941532776231431877946770598313991239330222265246655063186418225795464907062667027237278017315763344549537243026285063485896077 | 2025-04-16T18:41:17 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,219.510132 | [
[
-0.6278020143508911,
-0.5486699938774109,
0.48550599813461304
],
[
-0.27595600485801697,
0.209866002202034,
-1.119357943534851
],
[
-0.15115700662136078,
-0.08259499818086624,
-0.21288299560546875
],
[
-0.5022389888763428,
-0.2143229991197586,
0.63333302... | [
[
-8.699126243591309,
-0.7048998475074768,
-15.29298210144043
],
[
-0.7048998475074768,
-45.621646881103516,
23.043441772460938
],
[
-15.29298210144043,
23.043441772460938,
-60.95911407470703
]
] | true | null | null | null | null | null | 7.366561 | 1.222628 | null | CO_9586546549623455762787448 | 9586546549623455762787448790064150186185739931723585473175155919445191041321413232054186116746772411528801780193024709961832000996886103250368044723561370 | 11924631571794744802958378021243058785672074106989133108983527801903567820471071534902644125797645963609086299748252686013164929717122661603123012973395399 | [
[
17.887163162231445,
0,
0
],
[
-0.07592131197452545,
18.556486129760742,
0
],
[
-0.3301684260368347,
-1.2272611856460571,
26.772518157958984
]
] | [
[
15.786020278930664,
11.467249870300293,
12.159529685974121
],
[
3.63031005859375,
10.278909683227539,
1.5100799798965454
],
[
12.803919792175293,
13.11454963684082,
16.84882926940918
],
[
7.594940185546875,
17.60835075378418,
9.710659980773926
],
[
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_5"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1025196543651263700377301 | 10251965436512637003773017898323816003468828309837347520572797144742848849980015102824520474211570087413945126478813608199592631691637461009269883585460005 | 2025-04-16T21:21:56 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -151.133759 | [
[
-0.017582999542355537,
-0.1840279996395111,
0.04315299913287163
],
[
0.09824000298976898,
-0.2782970070838928,
-0.3373369872570038
],
[
-0.7136769890785217,
-0.21677300333976746,
-0.4863240122795105
],
[
0.5209050178527832,
0.29170700907707214,
-0.161803... | [
[
-0.8691683411598206,
5.467353343963623,
-4.652139186859131
],
[
5.467353343963623,
-2.8098678588867188,
-1.8329538106918335
],
[
-4.652139186859131,
-1.8329538106918335,
-16.912437438964844
]
] | true | null | null | null | null | null | 6.307112 | 1.301016 | null | CO_1192180621539815046165518 | 11921806215398150461655184623421580945451731949714285501284096924469522993969549304644403097779773666372859150775706508360405965974439349568731217826977581 | 6675102301991964640757413242971365603373471746135799176882790021068264489769149067668634893605993209072398708135325725124810481436706677051044685982711417 | [
[
9.013294219970703,
0,
0
],
[
-0.03825654834508896,
9.350564002990723,
0
],
[
-0.16637100279331207,
-0.6184136271476746,
13.4906005859375
]
] | [
[
8.346349716186523,
4.572929859161377,
12.81762981414795
],
[
8.77676010131836,
4.608320236206055,
6.053130149841309
],
[
4.917349815368652,
-0.1697700023651123,
7.319109916687012
],
[
5.248370170593262,
6.84699010848999,
13.28102970123291
],
[
4.... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_109"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1068534796147658071255008 | 10685347961476580712550083714615944834048468188373637715553835873213894694008714189262549657658630541095048236664198841933690813624038773542469845828005901 | 2025-04-16T21:14:40 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,219.475708 | [
[
-0.32175299525260925,
0.03347500041127205,
0.45879098773002625
],
[
0.342864990234375,
0.49221399426460266,
-0.7182450294494629
],
[
-0.43269801139831543,
-0.03225500136613846,
-0.29016199707984924
],
[
-0.11160200089216232,
-0.8032619953155518,
-0.26133... | [
[
-27.345123291015625,
0.22721292078495026,
-6.812956809997559
],
[
0.22721292078495026,
-14.386462211608887,
14.693968772888184
],
[
-6.812956809997559,
14.693968772888184,
-50.70765686035156
]
] | true | null | null | null | null | null | 4.361373 | 1.209226 | null | CO_5854742460013327982933308 | 5854742460013327982933308520873201244613420750556463991186678106343954916954306777213330439165742177708380847113931301744657661379948914297869798518898927 | 4243124613671906590114954335427534857939030351133324257344779729067718762785129757227180651170963466532510118263410415301693554211355856568341163904091095 | [
[
17.8734130859375,
0,
0
],
[
-0.07586294412612915,
18.542221069335938,
0
],
[
-0.3299146294593811,
-1.2263177633285522,
26.751935958862305
]
] | [
[
16.914939880371094,
4.019899845123291,
12.94003963470459
],
[
8.209179878234863,
3.5153799057006836,
26.509239196777344
],
[
7.409910202026367,
-0.1282300055027008,
12.871139526367188
],
[
1.2378100156784058,
16.972719192504883,
2.193510055541992
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_100"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1068123657625778635673974 | 10681236576257786356739743376150234187087854838070499102162438724805088419315094460779823531321019929002821149538526917586767958440391037660950858353377871 | 2025-04-16T18:49:39 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,223.647217 | [
[
0.000514000013936311,
0.28286999464035034,
0.1871809959411621
],
[
0.6278730034828186,
-0.09194400161504745,
-0.3036879897117615
],
[
0.07781100273132324,
-0.23973099887371063,
0.12468300014734268
],
[
-0.11408299952745438,
-0.6250709891319275,
-0.227195... | [
[
-52.58396911621094,
0.8986852169036865,
-7.56334114074707
],
[
0.8986852169036865,
-34.19416427612305,
2.7602243423461914
],
[
-7.56334114074707,
2.7602243423461914,
-40.861244201660156
]
] | true | null | null | null | null | null | 4.581565 | 1.16937 | null | CO_9614842927221599805706666 | 9614842927221599805706666515320368759414428636150125208860408914221291803333230547990718228618136756337148855761822508066164285838294214115840542967055600 | 9889738193747901974370572105138243425474185069179600336044719987128585506633760110537344525301885450381313052343052029655706638332336286133498203136687295 | [
[
17.71495246887207,
0,
0
],
[
-0.07519036531448364,
18.377830505371094,
0
],
[
-0.32698968052864075,
-1.2154455184936523,
26.514760971069336
]
] | [
[
10.29524040222168,
1.1583399772644043,
13.257749557495117
],
[
11.207610130310059,
5.8582000732421875,
23.89674949645996
],
[
5.835869789123535,
15.749019622802734,
10.734049797058105
],
[
11.98231029510498,
11.73412036895752,
3.3715100288391113
],
[... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_95"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1068714507828093444128429 | 10687145078280934441284297990988151146806935651931525582733615123099481147487532279971351951826722265280125788511342268349545994025200406259014723969450959 | 2025-04-16T21:43:25 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -152.573944 | [
[
-0.5297489762306213,
0.2835339903831482,
0.4816119968891144
],
[
-0.734952986240387,
0.16028200089931488,
0.2617509961128235
],
[
0.1570580005645752,
-0.2804589867591858,
0.38759100437164307
],
[
-0.43789398670196533,
-0.040081001818180084,
-0.4788460135... | [
[
-7.257127285003662,
4.424079418182373,
-0.45580190420150757
],
[
4.424079418182373,
0.5478770136833191,
1.4668223857879639
],
[
-0.45580190420150757,
1.4668223857879639,
0.8052811622619629
]
] | true | null | null | null | null | null | 4.358187 | 1.192705 | null | CO_2790512309613035008641357 | 2790512309613035008641357881713922000369907186569060393666476681360772339667163321218415346004443895670608059778394866133218553308697580328502961949296983 | 5226960532118428982748643501981789764424606091852333399030669857199591414405709749037082038518840616946967493780273147367741179641408105345823666499675478 | [
[
8.983111381530762,
0,
0
],
[
-0.03812843933701515,
9.319252014160156,
0
],
[
-0.1658138781785965,
-0.6163427829742432,
13.445425033569336
]
] | [
[
0.40580999851226807,
3.1630001068115234,
13.374449729919434
],
[
1.7944600582122803,
3.035520076751709,
6.40477991104126
],
[
4.303909778594971,
0.3637099862098694,
6.799200057983398
],
[
4.299379825592041,
8.728650093078613,
0.4070200026035309
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_80"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1069368523390628976003198 | 10693685233906289760031987252506610030401492565557068322513940759982229765951112314298850590426903060215871509097476330343764289790869541976033801850704570 | 2025-04-16T17:26:14 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -162.641108 | [
[
0.096662,
-0.062821,
0.006746
],
[
-0.006577,
-0.027873,
-0.097113
],
[
0.100114,
0.012464,
0.076023
],
[
-0.036744,
0.01542,
-0.074495
],
[
-0.194563,
0.090219,
0.183467
],
[
-0.032843,
-0.154905,
0.042814
],
[
-0... | [] | null | null | null | null | null | null | 1.158182 | 0.38017 | null | CO_8450858167937680770287508 | 8450858167937680770287508643271118147944370077453541830576490876909490405181531822653654220998138240549858831944618819648715947439369700255652498514733180 | 2003136437457666922712458029168399508132451597197662690082052165749960274899842177213672344044090484397768939435897547474515909217650390620993671277011839 | [
[
8.498483,
0.000873,
-0.09959
],
[
-0.04111,
8.810031,
-0.352312
],
[
-0.007646,
-0.07372,
12.735042
]
] | [
[
8.34808,
4.49757,
11.81078
],
[
8.26019,
4.49587,
5.15444
],
[
4.26417,
8.47523,
6.5668
],
[
4.20332,
8.79374,
0.27534
],
[
2.22053,
2.49983,
1.85138
],
[
6.34098,
6.60586,
3.22402
],
[
1.80304,
7.16776,
9.... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"ligeps-perturb-new_set.000_279"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1069228008061093510533640 | 10692280080610935105336406164679457131458376538527976451953807351676409064802074760135636180020995773826315362575256072673402446575852486103598160329077116 | 2025-04-16T16:07:34 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,219.239868 | [
[
0.09942200034856796,
-0.235726997256279,
0.22624899446964264
],
[
0.13361699879169464,
-0.6831660270690918,
-0.34406399726867676
],
[
0.2964319884777069,
-0.8766499757766724,
0.181987002491951
],
[
-0.02179200015962124,
0.5234490036964417,
0.611854016780... | [
[
-33.91630172729492,
-18.283567428588867,
-0.7969703078269958
],
[
-18.283567428588867,
-39.40353012084961,
24.587461471557617
],
[
-0.7969703078269958,
24.587461471557617,
-73.43468475341797
]
] | true | null | null | null | null | null | 4.230255 | 1.211332 | null | CO_4792738065718877394762104 | 4792738065718877394762104374171816734355298057611436806993460479196355060476373613358760035581499659709159451649762769551822872126963253213034867303554482 | 13114340776218091274883718185892624343779730186481335200476094283163225950648687302419601852555975156852140248301937551978890429115620744089165353648828652 | [
[
17.872243881225586,
0,
0
],
[
-0.0758579894900322,
18.54100799560547,
0
],
[
-0.3298930525779724,
-1.2262375354766846,
26.750186920166016
]
] | [
[
2.6467199325561523,
1.3936899900436401,
13.272560119628906
],
[
16.046260833740234,
1.2999900579452515,
26.54486083984375
],
[
5.753819942474365,
2.5371499061584473,
16.39396095275879
],
[
11.163660049438477,
5.921979904174805,
10.39603042602539
],
[... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_97"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1069895302477225223872402 | 10698953024772252238724021026892803087304406909154020841144385908997084338823269164119465966875873762176976894955107765419489435027755393453896234983981585 | 2025-04-16T18:29:58 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.253937 | [
[
-0.42180100083351135,
-0.23734000325202942,
0.07078299671411514
],
[
-0.223703995347023,
0.10165400058031082,
-0.5231469869613647
],
[
-0.2796100080013275,
0.18673500418663025,
-0.42960798740386963
],
[
-0.24716100096702576,
0.2298080027103424,
-0.682617... | [
[
0.45355117321014404,
-0.7304568886756897,
7.14285945892334
],
[
-0.7304568886756897,
-9.78518009185791,
-1.8383203744888306
],
[
7.14285945892334,
-1.8383203744888306,
-0.7772507667541504
]
] | true | null | null | null | null | null | 4.286002 | 1.37863 | null | CO_2049746837720416831564986 | 2049746837720416831564986602693135890579604802454668742970106800567528316614065912645450643461989032689312516298102389890261117337657758561611100058129020 | 6856864256208602098055029077770085192043697987422706330991072200274420297817543517503441611653605579102455852101247586550715186254828961466270150693472783 | [
[
8.835963249206543,
0,
0
],
[
-0.03750387206673622,
9.166597366333008,
0
],
[
-0.16309775412082672,
-0.6062467098236084,
13.225180625915527
]
] | [
[
2.2017600536346436,
2.2149600982666016,
0.08900000154972076
],
[
0.12759000062942505,
4.157299995422363,
6.4684600830078125
],
[
4.396190166473389,
8.759719848632812,
7.738450050354004
],
[
4.632659912109375,
8.317290306091309,
0.5946699976921082
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_72"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1025341712511917100601068 | 10253417125119171006010680510307264474659218467249635726502066168587217921812993724776492640927025001632509320940728985352170299311866983373761523370688589 | 2025-04-16T21:04:14 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -155.882019 | [
[
-0.19932200014591217,
0.1857600063085556,
0.5781540274620056
],
[
-0.04211600124835968,
-0.1898380070924759,
-0.20718100666999817
],
[
0.20085400342941284,
-0.21184000372886658,
-0.6221950054168701
],
[
0.16055600345134735,
0.633126974105835,
0.348197996... | [
[
-3.4567925930023193,
-2.443437337875366,
6.0004448890686035
],
[
-2.443437337875366,
-4.062347412109375,
2.7443785667419434
],
[
6.0004448890686035,
2.7443785667419434,
-6.307457447052002
]
] | true | null | null | null | null | null | 3.60608 | 1.019552 | null | CO_8051794849734298786880785 | 8051794849734298786880785332806428019124221392498052651011853757087874527458934514878732501733843180643929617075673667977872949178772532067141112737070485 | 3176266482068190193481806896138471207314064946687784012209023899866092958602352916047382228359318644758642927127698430874376922599167061683150271990459365 | [
[
8.722471237182617,
0,
0
],
[
-0.03702215850353241,
9.048858642578125,
0
],
[
-0.16100285947322845,
-0.5984598994255066,
13.055312156677246
]
] | [
[
0.345770001411438,
4.123419761657715,
11.603190422058105
],
[
6.529860019683838,
6.1481099128723145,
11.037890434265137
],
[
4.280550003051758,
8.507320404052734,
7.322790145874023
],
[
1.889989972114563,
5.957359790802002,
12.78948974609375
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_263"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1025302191192605773891423 | 10253021911926057738914232505161357771314553682363221105746635277211932837785675198340122914583934687826721018958585694363212777605990664951851987125599040 | 2025-04-16T16:20:54 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,218.515991 | [
[
-0.008067999966442585,
0.27323099970817566,
-0.26146599650382996
],
[
0.49928000569343567,
0.16136300563812256,
-0.16925400495529175
],
[
-0.8006259799003601,
-0.4627160131931305,
1.0589170455932617
],
[
0.22639100253582,
-1.0494719743728638,
0.757389008... | [
[
-17.689287185668945,
0.46699362993240356,
8.71760082244873
],
[
0.46699362993240356,
-66.95440673828125,
13.97011947631836
],
[
8.71760082244873,
13.97011947631836,
-56.86513900756836
]
] | true | null | null | null | null | null | 4.835599 | 1.161632 | null | CO_9037398541748570400629265 | 9037398541748570400629265398161034064727867192442916227089495120767524309658830730285641393307386456521956118293576509815770296687733167702750510537248201 | 4327029796426636025972357667802183236456872609857413328136069436292584832046010458678519376935523386248150386544611318018175888304704551828301713814723953 | [
[
17.858692169189453,
0,
0
],
[
-0.07580046355724335,
18.52695083618164,
0
],
[
-0.3296429216861725,
-1.2253077030181885,
26.729904174804688
]
] | [
[
9.065170288085938,
13.34827995300293,
13.548620223999023
],
[
13.008079528808594,
12.8466796875,
3.1810600757598877
],
[
3.2275900840759277,
15.690879821777344,
8.912690162658691
],
[
4.856130123138428,
6.351379871368408,
24.25071907043457
],
[
8... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_57"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4798557025299144354403366 | 4798557025299144354403366170783030513677243773501062666823833876167086972025603470269650581237953367386330345177895752150954346420365970553933394886655777 | 2025-04-16T16:08:33 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -159.023849 | [
[
0.03756500035524368,
-0.13458000123500824,
0.2648319900035858
],
[
0.4060310125350952,
0.1374250054359436,
0.19060799479484558
],
[
-0.03374800086021423,
0.27341899275779724,
0.28607699275016785
],
[
-0.09066200256347656,
-0.13552500307559967,
0.09644900... | [
[
-8.654885292053223,
-1.0521386861801147,
-2.024549722671509
],
[
-1.0521386861801147,
-12.078513145446777,
1.9076905250549316
],
[
-2.024549722671509,
1.9076905250549316,
-12.866007804870605
]
] | true | null | null | null | null | null | 2.680696 | 0.730576 | null | CO_1037204918172618861851137 | 10372049181726188618511370355163301522392341281528049832677923100588029958899578808254565336063666633070265110568873429248022547169801369123447637838928426 | 1767361091045275855654020913546335167807485345479652721402653392674863030677414271557411961670760851256593436379837808263477516852738342997393446712416817 | [
[
8.970864295959473,
0,
0
],
[
-0.038076452910900116,
9.306546211242676,
0
],
[
-0.16558781266212463,
-0.6155024766921997,
13.427093505859375
]
] | [
[
8.534310340881348,
4.171110153198242,
12.630979537963867
],
[
8.114919662475586,
4.6222100257873535,
5.914229869842529
],
[
4.724480152130127,
8.197930335998535,
6.673419952392578
],
[
4.595149993896484,
0.21567000448703766,
0.44968000054359436
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_39"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4517184193305530547477665 | 4517184193305530547477665780713682607247832326790374976221418817267724740577543995595161565317124166503052990668289319238707501981768805839799298054754706 | 2025-04-16T18:29:13 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -157.441147 | [
[
-0.4467419981956482,
0.06100299954414368,
0.42744600772857666
],
[
-0.9207820296287537,
0.09137599915266037,
-0.46681100130081177
],
[
0.295522004365921,
-0.02865999937057495,
0.4776880145072937
],
[
-0.035521000623703,
0.09242799878120422,
-0.0834790021... | [
[
1.4705549478530884,
-3.0756969451904297,
6.783468723297119
],
[
-3.0756969451904297,
-0.6033324599266052,
6.632941722869873
],
[
6.783468723297119,
6.632941722869873,
-3.552757501602173
]
] | true | null | null | null | null | null | 2.735069 | 0.938008 | null | CO_7374331193991608061405877 | 7374331193991608061405877791742137778780778699273270180474070806187102105752861786853328010815239420521958796702455579303551056866304187389540712318171376 | 169964176437815247165505089460194626285315724067195467082132785076529154539278456810011211013596096937130392331861765654976183864662254594281748673801979 | [
[
8.65144157409668,
0,
0
],
[
-0.036720678210258484,
8.97517204284668,
0
],
[
-0.15969178080558777,
-0.5935865044593811,
12.948999404907227
]
] | [
[
-0.09487999975681305,
3.7616899013519287,
12.039030075073242
],
[
0.30425000190734863,
4.234439849853516,
5.660009860992432
],
[
4.367300033569336,
8.025629997253418,
7.2011799812316895
],
[
2.2239599227905273,
7.04449987411499,
0.23079000413417816
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.001_set.000_54"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4520681781978672618784113 | 4520681781978672618784113935298641042345362202670475920701440952133806807429838245472939114006367731646273252453942421901396556407734282631590342642893963 | 2025-04-16T18:06:19 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,226.467529 | [
[
-0.16759400069713593,
0.5305770039558411,
0.33966898918151855
],
[
-0.4420410096645355,
-0.055091001093387604,
0.035930998623371124
],
[
-0.18255800008773804,
-0.42984798550605774,
0.3300809860229492
],
[
0.07183799892663956,
0.3005560040473938,
0.175798... | [
[
-57.7322998046875,
3.333038568496704,
-7.262256622314453
],
[
3.333038568496704,
-48.1167106628418,
34.588294982910156
],
[
-7.262256622314453,
34.588294982910156,
-62.95170211791992
]
] | true | null | null | null | null | null | 5.984103 | 1.16774 | null | CO_6135185939482574944933427 | 6135185939482574944933427391538714243839789139839373907379366907272217825533619974639289669099531395940341235665528478062399304288671832718741107807830327 | 9621193156260526300870734502853062377688734192127683087631746829133220601347726652495792146502647034280896990037712525647326863843405204460954912862263440 | [
[
17.89650535583496,
0,
0
],
[
-0.07596096396446228,
18.566177368164062,
0
],
[
-0.3303408622741699,
-1.2279021739959717,
26.7864990234375
]
] | [
[
13.581990242004395,
17.514490127563477,
12.999119758605957
],
[
11.519689559936523,
4.180079936981201,
1.5602999925613403
],
[
11.62289047241211,
15.705789566040039,
12.944419860839844
],
[
4.384520053863525,
-1.1174800395965576,
26.784420013427734
],
... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.006_set.000_128"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4516986485431451849382078 | 4516986485431451849382078874394914414850607244222955641422073251149272731683640175828203027009663060436664269555809671377957926108933613825841625062669932 | 2025-04-16T18:09:37 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -158.16246 | [
[
-0.1029990017414093,
-0.28500398993492126,
0.038336001336574554
],
[
0.2500630021095276,
0.11522600054740906,
-0.2307409942150116
],
[
0.0782570019364357,
-0.11898799985647202,
-0.12483599781990051
],
[
0.062116000801324844,
0.07071100175380707,
-0.00339... | [
[
-10.676966667175293,
4.9665327072143555,
2.4745876789093018
],
[
4.9665327072143555,
-24.187578201293945,
0.016061220318078995
],
[
2.4745876789093018,
0.016061220318078995,
-22.361202239990234
]
] | true | null | null | null | null | null | 2.124075 | 0.720113 | null | CO_3830546466872226964229026 | 3830546466872226964229026500055056270501061586225840994517662219380013336495924808932103019577041750772336612359914322232826489377868677615691859780503176 | 7377886998330619757436634168853647036796994975171699291070059118868005002877422700172975076007796467908853951282124676628893801010258380757237735031715691 | [
[
9.057896614074707,
0,
0
],
[
-0.038445860147476196,
9.396835327148438,
0
],
[
-0.16719429194927216,
-0.6214738488197327,
13.557358741760254
]
] | [
[
-0.10582999885082245,
4.195970058441162,
12.65841007232666
],
[
8.500269889831543,
4.9525299072265625,
5.954050064086914
],
[
4.374740123748779,
-0.1331699937582016,
7.685949802398682
],
[
4.347599983215332,
0.022760000079870224,
0.763759970664978
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.000_set.000_270"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4794541366187619126046099 | 479454136618761912604609917319212511379667673064678571771280977733154811739531321060784480001397192902590601186762121373078483756696941207402510881776924 | 2025-04-16T18:10:37 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -150.657181 | [
[
1.0203670263290405,
-0.34574800729751587,
0.5270349979400635
],
[
-0.40084800124168396,
-0.0618010014295578,
0.25616198778152466
],
[
0.12245199829339981,
0.2631790041923523,
0.059158001095056534
],
[
-1.847048044204712,
-0.36978599429130554,
-0.26205700... | [
[
2.8137388229370117,
9.413086891174316,
-6.5613908767700195
],
[
9.413086891174316,
0.4474180340766907,
-3.2153313159942627
],
[
-6.5613908767700195,
-3.2153313159942627,
-9.69989013671875
]
] | true | null | null | null | null | null | 3.696383 | 1.28798 | null | CO_8307620957199744458420651 | 8307620957199744458420651115298434517973026740804873531611962640843904392465687601406090879553086379082682196038519328925243054696962811799542177550940666 | 9815936346508174885371011065753458787161777842789652370602256677654539774709372932622271157663853172466375053557936252274595168754607815630325528978359184 | [
[
8.863271713256836,
0,
0
],
[
-0.037619780749082565,
9.194928169250488,
0
],
[
-0.163601815700531,
-0.6081203818321228,
13.266054153442383
]
] | [
[
5.710899829864502,
6.269780158996582,
10.072050094604492
],
[
7.319029808044434,
6.65871000289917,
4.0320000648498535
],
[
8.56089973449707,
3.2372400760650635,
6.208479881286621
],
[
1.8385299444198608,
0.30979999899864197,
9.109709739685059
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_267"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4954844791190188796261876 | 495484479119018879626187623551493419551056322402009930480832537257889230988574732820669513258485967870991466459520285408349605417441936829105468218513329 | 2025-04-16T17:17:08 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -154.877411 | [
[
-0.382315993309021,
0.5800819993019104,
-0.19244399666786194
],
[
-0.030420999974012375,
-0.020798999816179276,
-0.41573598980903625
],
[
0.38217899203300476,
-0.04316199943423271,
0.08487000316381454
],
[
-0.07245200127363205,
-0.16214600205421448,
0.10... | [
[
1.7038987874984741,
-0.9423591494560242,
10.626319885253906
],
[
-0.9423591494560242,
1.699018120765686,
3.0959842205047607
],
[
10.626319885253906,
3.0959842205047607,
4.369997978210449
]
] | true | null | null | null | null | null | 3.471956 | 1.20727 | null | CO_1141376699622693300342400 | 11413766996226933003424007372174516559010052751913361715874751447141694788616490618918512875845708734965922227206917643721282071407196657377290939858940392 | 6139242248313892054743572672796229417855991941002569268656024971188453537241361352132012081418024389174572313697153630202147527611501054567012113372951663 | [
[
8.695319175720215,
0,
0
],
[
-0.03690691664814949,
9.020691871643066,
0
],
[
-0.16050170361995697,
-0.5965970158576965,
13.014673233032227
]
] | [
[
-0.07586999982595444,
4.059919834136963,
13.012069702148438
],
[
1.270840048789978,
1.990280032157898,
6.726399898529053
],
[
3.3513400554656982,
-0.13064999878406525,
6.97790002822876
],
[
6.000070095062256,
7.708439826965332,
0.6257200241088867
],
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.002_set.000_229"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_4954109206201103717754527 | 4954109206201103717754527442094351431085599274802979226679517667035448083420059375696824807963661654759346273725446443765089506746329828969160429597869751 | 2025-04-16T21:51:46 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -153.95134 | [
[
0.08171600103378296,
-0.0007980000227689743,
0.2656730115413666
],
[
-0.07424400001764297,
0.5648159980773926,
-0.40133801102638245
],
[
-0.1192139983177185,
-0.13048799335956573,
0.4834980070590973
],
[
0.7266889810562134,
-0.1765100061893463,
0.6740649... | [
[
-5.873104572296143,
2.4712305068969727,
5.841174125671387
],
[
2.4712305068969727,
-7.179999828338623,
0.9892216324806213
],
[
5.841174125671387,
0.9892216324806213,
-1.038467288017273
]
] | true | null | null | null | null | null | 4.371432 | 1.196135 | null | CO_7445677193752098338391827 | 7445677193752098338391827434281728484608083044143987387961356024787314719984879028076139331672044206114053871425268332551154950869182811429845638161754454 | 4334567287153643105470793160450223027751117847087367651220453739696077263937102529811779321336901479661396705669034859834914286480375596725590275838823576 | [
[
8.806453704833984,
0,
0
],
[
-0.037378620356321335,
9.135984420776367,
0
],
[
-0.16255305707454681,
-0.6042220592498779,
13.181013107299805
]
] | [
[
6.628109931945801,
6.594940185546875,
2.692430019378662
],
[
8.202380180358887,
2.3032500743865967,
12.433639526367188
],
[
2.419879913330078,
1.0862799882888794,
11.242939949035645
],
[
6.115670204162598,
2.5781900882720947,
2.2808101177215576
],
[
... | [
true,
true,
true
] | Ge2Li20P4S24 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
32,
32,
15,
15,
15,
15,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | 50 | 4 | 0 | [
0,
0,
0
] | [
"data.003_set.000_168"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
PO_1025843738860269415360245 | 10258437388602694153602451940031601890358394625536351755323804252969392026374455186894880283158860549931412932966919661725579196271887842394796243248815137 | 2025-04-16T15:42:27 | DS_dhtzh0y2108p_0 | 1 | VASP 5.4.4 | DFT-PBEsol | -1,222.147217 | [
[
-0.27082499861717224,
-0.2237599939107895,
-0.23298199474811554
],
[
0.2290859967470169,
0.5340859889984131,
-0.485507994890213
],
[
0.15203900635242462,
0.012990999966859818,
0.14860199391841888
],
[
-0.21093200147151947,
0.6151390075683594,
-0.88465297... | [
[
-21.680200576782227,
5.7194952964782715,
-22.82278823852539
],
[
5.7194952964782715,
-41.023006439208984,
-4.322809219360352
],
[
-22.82278823852539,
-4.322809219360352,
-24.16059112548828
]
] | true | null | null | null | null | null | 5.465002 | 1.226726 | null | CO_5310650355301844485085337 | 5310650355301844485085337478138040988757311299738589376481777949990341667777734793620536271086800172838954810040674009619443359060915045027552452222724590 | 8153658148760386252737228652232673017186959778008068018919995726218462252056536793718349617927474934800374634653505534403529464493165058835185460970101031 | [
[
17.846052169799805,
0,
0
],
[
-0.0757468193769455,
18.513837814331055,
0
],
[
-0.3294095993041992,
-1.2244404554367065,
26.71098518371582
]
] | [
[
16.056360244750977,
11.290719985961914,
4.127910137176514
],
[
1.4365700483322144,
9.684869766235352,
0.5694100260734558
],
[
10.465060234069824,
16.111919403076172,
3.4868199825286865
],
[
1.4292099475860596,
-0.21651999652385712,
24.43206024169922
],... | [
true,
true,
true
] | Ge16Li160P32S192 | GeLi10P2S12 | A12B10C2D | [
"Ge",
"Li",
"P",
"S"
] | [
0.04,
0.4,
0.08,
0.48
] | [
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3,
3... | 400 | 4 | 0 | [
0,
0,
0
] | [
"data.007_set.000_1"
] | null | data/MD/4240/MD_9985399391223336507104240.json | null | null | null | {"input": {"encut": {"value": 650, "units": "eV"}}, "hash": "9985399391223336507104240349147387433243557514633906439105331955381975213318101075814762881954519768656981458682509405813528289710302917162391265942695039", "id": "MD_9985399391223336507104240"} |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.