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[
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[
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true,
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[
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5.248505... | [
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[
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[
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PO_4998923479194406164350706 | 4998923479194406164350706089843385593885345832848702484185086009544920786518138900342535420762597976745735662633358675160710756104280335289485261048478577 | 2025-04-16T18:58:19 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 8.389928 | null | null | null | null | null | CO_4718378594745566908347498 | 471837859474556690834749884050884426108070786970202149295832211810125854751212063855672050790620073274860323843602297645873335863846775882603410222847324 | 10655046840509697283608669785293491143131070101702253963234693507059962596921201623652999233061434103439667189286456259335208935946906438932060986205851631 | [
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[
5.296455,
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2.6455792725
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[
2.645579272... | [
true,
true,
true
] | As6Ga2SbSn | As6Ga2SbSn | A6B2CD | [
"As",
"Ga",
"Sb",
"Sn"
] | [
0.6,
0.2,
0.1,
0.1
] | [
51,
33,
33,
33,
33,
33,
33,
50,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_5868"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4998378241655004723226691 | 499837824165500472322669182384330782351068578551852548341010265019367565487700332240212089714814890808958338092103970541131181448522394987337969391647054 | 2025-04-16T21:30:02 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -0.759786 | null | null | null | null | null | CO_8889924521150256217041416 | 8889924521150256217041416663052773499090637868218006229861757058238980935503038117226601392280764941803441255105468543804658559388919122509700335364131974 | 10924750653850985633953045800670064961556568468318844140005821459851789151325935943956815260015719203930067519136356626360154592295051149425897256356310279 | [
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[
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[
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[
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[
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[
5.625855,
5.625855,
2.9910420692999997
],
[
2.99104206929... | [
true,
true,
true
] | HBa2Na6Se | Ba2HNa6Se | A6B2CD | [
"Ba",
"H",
"Na",
"Se"
] | [
0.2,
0.1,
0.6,
0.1
] | [
11,
11,
11,
11,
11,
11,
56,
56,
34,
1
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_8919"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4994952616211023222922020 | 4994952616211023222922020869585917248581438953660859483780825640808941611168190860084066378400885153975988017186708000841702286129896435515713154972636843 | 2025-04-16T21:14:40 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.52369 | null | null | null | null | null | CO_6446034417908002095379570 | 6446034417908002095379570346479265803177747937769312981168043892996420233714891350723783765113578702073268840554748593269153057200890139658557101289440749 | 622981384389395811260430718065369750048879523307653190710964507074671702181495031058561126352154826240531283109288995190588586501846203797660788027997124 | [
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[
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[
4.70885,
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[
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[
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[
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[
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[
4.70885,
4.70885,
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[
4.70885,
4.70885,
2.359604735
... | [
true,
true,
true
] | Al2AsGaS6 | Al2AsGaS6 | A6B2CD | [
"Al",
"As",
"Ga",
"S"
] | [
0.2,
0.1,
0.1,
0.6
] | [
33,
16,
16,
16,
16,
16,
16,
31,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_9186"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4994875463522352941924045 | 4994875463522352941924045268311898391561414688553364490692731313751046957511059617174476985915855942549779607578722445286900228503828697973464515326258915 | 2025-04-16T17:31:19 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 10.637329 | null | null | null | null | null | CO_6314374831496281570719213 | 6314374831496281570719213150896888603695155274455705214928649419725194955250208781123109646194200115539317197852649657420614495648082401391274369948982027 | 4959082318987760275407930110119694815613052580150275635291618530386890140730382002912740893218870901610550251010035617948377133007183019026225087844666226 | [
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[
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[
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[
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[
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[
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[
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[
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4.613475
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[
4.613475,
4.613475,
6.74... | [
true,
true,
true
] | As6GeNP2 | As6GeNP2 | A6B2CD | [
"As",
"Ge",
"N",
"P"
] | [
0.6,
0.1,
0.1,
0.2
] | [
15,
15,
33,
33,
33,
33,
33,
33,
32,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_3997"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4994862772645240656093837 | 4994862772645240656093837333933649666469551684949886202691119228672017341841766111199848356390140132344157931203480482110895486282647408053681904969693130 | 2025-04-16T21:28:46 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 15.586046 | null | null | null | null | null | CO_8383471847904524106917666 | 8383471847904524106917666945791341745998393086975761274262086135596177475302152936994244021779403755494315167316107806086969495876182861442013693178588624 | 7738790074262599997905408185176751784040795322692141714755556862875708891035415224173703456946582388600515522510158006364434990488197634179303570628539160 | [
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[
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[
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[
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[
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[
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[
4.977785,
2.3211411455,
4.977785
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[
4.977785,
7.634428... | [
true,
true,
true
] | C2NSSn6 | C2NSSn6 | A6B2CD | [
"C",
"N",
"S",
"Sn"
] | [
0.2,
0.1,
0.1,
0.6
] | [
6,
6,
16,
50,
50,
50,
50,
50,
50,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_4286"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4994005869735395059259880 | 4994005869735395059259880308314154732572154808816949716123171874919151894955489723946901242226218169116048711003633999307541474845694241378984177717122933 | 2025-04-16T17:38:30 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 6.337549 | null | null | null | null | null | CO_3018669741629948024238426 | 3018669741629948024238426995414745737887651163663997638546503185487847923431844844166362447723653024683736229860950209506769612781742910692653334743245741 | 11751997824598531429510897169660607550672165131428411131323454390223306682974643664123561513053267393063797861439664930478159437373160259895887738187320862 | [
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[
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[
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] | [
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0
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[
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[
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[
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[
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[
4.48861,
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4.48861
],
[
4.48861,
6.882... | [
true,
true,
true
] | CGa6SSi2 | CGa6SSi2 | A6B2CD | [
"C",
"Ga",
"S",
"Si"
] | [
0.1,
0.6,
0.1,
0.2
] | [
6,
16,
14,
14,
31,
31,
31,
31,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_10872"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4994358054583026397079447 | 4994358054583026397079447587025471966368160496504594771053616701998607625533728779848346366180861077316676157651869909974514868265041736697608688705548714 | 2025-04-16T17:49:49 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 12.207107 | null | null | null | null | null | CO_9951744746207372813866401 | 9951744746207372813866401272235915677407328254128283180889120915622295233476692897415422070966664143196096793013145531374180958039270711933385494435322383 | 756888417976334554050738339471784020231080048073099265882368356791362397336164126302625875620901749734636896184576037703736503502320823024777725515425940 | [
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[
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[
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] | [
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[
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[
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[
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[
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],
[
4.401105,
4.401105,
6.7316661417
],
[
4.401105,
4... | [
true,
true,
true
] | CGa6N2Si | CGa6N2Si | A6B2CD | [
"C",
"Ga",
"N",
"Si"
] | [
0.1,
0.6,
0.2,
0.1
] | [
14,
6,
31,
31,
31,
31,
31,
31,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_1481"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4997067640321921244248070 | 499706764032192124424807041250285740880906356302504531665916493086616552682994204264716671575265371234733522485495834980293719596176509594307887836714669 | 2025-04-16T20:16:51 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 17.767738 | null | null | null | null | null | CO_6770930509396731657815248 | 6770930509396731657815248675047565347771128490651815780344546183358779288188759303569772643956927072302846073272846217917381359962413728372387168862129055 | 3386916788412975984721082753956727353317226122756218505810835622362713047520743927368105575905701504559444055441418926436318321029192710335480876464920402 | [
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[
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[
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0
]
] | [
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[
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[
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[
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[
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[
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1.689439485,
4.91831
],
[
4.91831,
8.147180515,
4.... | [
true,
true,
true
] | Ar2N6PRb | Ar2N6PRb | A6B2CD | [
"Ar",
"N",
"P",
"Rb"
] | [
0.2,
0.6,
0.1,
0.1
] | [
15,
18,
18,
37,
7,
7,
7,
7,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_7261"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4997102159316909805156975 | 4997102159316909805156975857730925537525839325064595274704923355093102477606481086763817734799244966124875815056530387708340449635167852278128478647094409 | 2025-04-16T19:57:28 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 0.525976 | null | null | null | null | null | CO_1310619199738204083901365 | 13106191997382040839013658159388024680280506650332387556298550560812810664021803242475808923242627268007537703186672674146911391135760261159908904039901511 | 3954967083105698870139270487135807713807480355703236637004791834678206845134268129863423879867893913641711922626820677722050453059030549043817117573147392 | [
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[
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[
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] | [
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[
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[
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[
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[
4.48766,
4.48766,
6.5328661684
],
[
4.48766,
4.48766,
... | [
true,
true,
true
] | Al6Ga2OS | Al6Ga2OS | A6B2CD | [
"Al",
"Ga",
"O",
"S"
] | [
0.6,
0.2,
0.1,
0.1
] | [
8,
16,
13,
13,
13,
13,
13,
13,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_8410"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4434511474284382953755970 | 4434511474284382953755970306362187561047248501132006747308646596825379902290274256017719134187331384599489438881138957858367644321361687398995186259002417 | 2025-04-16T17:57:27 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 8.060813 | null | null | null | null | null | CO_1173694780355512105106110 | 11736947803555121051061106920220912685428085506020073454434347033557471944748121913001934459508522145668004129068668449168933449601145057180247800715382845 | 10053467234267391771612187048236102622956352339167381763564239588423337316565969829350642925029599365180040383911512537759681463384257011647719935910480752 | [
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[
5.06699,
0,
5.06699
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[
5.06699,
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0
]
] | [
[
2.533495,
2.533495,
2.533495
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[
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7.600484999999999,
7.600484999999999
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[
5.06699,
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5.06699
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[
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5.06699,
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[
5.06699,
2.5231583403999998,
5.06699
],
[
5.06699,
7.6108216596,... | [
true,
true,
true
] | HBKr2Te6 | BHKr2Te6 | A6B2CD | [
"B",
"H",
"Kr",
"Te"
] | [
0.1,
0.1,
0.2,
0.6
] | [
36,
36,
5,
52,
52,
52,
52,
52,
52,
1
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_3418"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4434900618375069107448858 | 4434900618375069107448858109010008226849257314489548588399461105216323262974844432069118525546706117529663026042685418175353947646116991715750816493217721 | 2025-04-16T16:29:51 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 1.623173 | null | null | null | null | null | CO_2591970245609668895465861 | 2591970245609668895465861818996513966957984744335143316536182485638023367367980075311112899018142754527466073059835741985418249755711801218308005057426614 | 6572458581348366099982575521773923725452307073156899768170454421023148889867499716922826709184313619953534494688713100997860351919111039134443257847863998 | [
[
0,
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[
6.526405,
0,
6.526405
],
[
6.526405,
6.526405,
0
]
] | [
[
9.6898840316,
6.526405,
6.526405
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[
6.526405,
3.3629259683999995,
6.526405
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[
6.526405,
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6.526405
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[
6.526405,
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],
[
6.526405,
6.526405,
3.3629259683999995
],
[
3.3629259683999995,
6.52... | [
true,
true,
true
] | Ar2GeMgSr6 | Ar2GeMgSr6 | A6B2CD | [
"Ar",
"Ge",
"Mg",
"Sr"
] | [
0.2,
0.1,
0.1,
0.6
] | [
38,
38,
38,
38,
38,
38,
32,
18,
18,
12
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_500"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4999140954368930081631258 | 4999140954368930081631258104837532446841253961430019566680312934773584352166519823207019482086138489756474142355204034376619200529969150936267575876063094 | 2025-04-16T16:25:53 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -12.114582 | null | null | null | null | null | CO_1834042029573233098194563 | 1834042029573233098194563236083599250095292480264994474499217134198262448110244313981728605288965603112723807254551688888052311017268872710103695513381103 | 9712145326523357231367571104000186162981708755522257658762105444124802792725840503993147040301062717420866021660412797020613102984565249804691681998351283 | [
[
0,
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[
3.805215,
0,
3.805215
],
[
3.805215,
3.805215,
0
]
] | [
[
3.805215,
3.805215,
3.805215
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[
0,
0,
0
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[
1.9026075,
1.9026075,
1.9026075
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[
5.7078225,
5.7078225,
5.7078225
],
[
5.8093456362,
3.805215,
3.805215
],
[
3.805215,
1.8010843638,
3.805215
],
[
3.805215,
5.8... | [
true,
true,
true
] | Al2O6SbSi | Al2O6SbSi | A6B2CD | [
"Al",
"O",
"Sb",
"Si"
] | [
0.2,
0.6,
0.1,
0.1
] | [
51,
14,
13,
13,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_8839"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4979864344799318679112726 | 4979864344799318679112726148038201153462851008789657147426430237089745585897986697388073179911408102336169049807123889081105191090845990003355554205825682 | 2025-04-16T15:40:09 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -0.427902 | null | null | null | null | null | CO_1136001448665972387406709 | 1136001448665972387406709070112400972321384242651603597839212561568577192898397131957229109198222685645020707721005981677914369400112144763942428882606248 | 4171797753553119548928159678223359967338246448818812275183130554917189645964733036709635119239259448669491218305685917613982355943081300440789860430499797 | [
[
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[
6.54672,
0,
6.54672
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[
6.54672,
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0
]
] | [
[
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6.54672
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[
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3.1992511296,
6.54672
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[
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6.54672
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[
6.54672,
6.54672,
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[
6.54672,
6.54672,
3.1992511296
],
[
3.1992511296,
6.54672,
6.54... | [
true,
true,
true
] | BrGa2K6Sn | BrGa2K6Sn | A6B2CD | [
"Br",
"Ga",
"K",
"Sn"
] | [
0.1,
0.2,
0.6,
0.1
] | [
19,
19,
19,
19,
19,
19,
31,
31,
50,
35
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_3937"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4979105811328415872840103 | 4979105811328415872840103166638642608646056953295320071459558549383316397695734332332758615308963014465744291258979524930351210292790952078043705772181294 | 2025-04-16T15:46:01 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 7.945838 | null | null | null | null | null | CO_5708764999477341169451393 | 5708764999477341169451393649114430867578036988046731055569768187189493584615447568197388799169153963583050065072248894342820089214780111705628356901927573 | 6735754318742230063692135949247660063308140803771478492679015042425538386427463056725088479144048783157157372067957671504548525713247331917931083056358671 | [
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5.28297
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[
5.28297,
0,
5.28297
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[
5.28297,
5.28297,
0
]
] | [
[
0,
0,
0
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[
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5.28297,
5.28297
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[
5.28297,
2.6447604413999994,
5.28297
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[
5.28297,
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5.28297
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[
5.28297,
5.28297,
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],
[
5.28297,
5.28297,
2.6447604413999994
],
[
2.6447604... | [
true,
true,
true
] | AlO2SSn6 | AlO2SSn6 | A6B2CD | [
"Al",
"O",
"S",
"Sn"
] | [
0.1,
0.2,
0.1,
0.6
] | [
16,
50,
50,
50,
50,
50,
50,
8,
8,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_6826"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4976889457675861979016268 | 4976889457675861979016268049249130075180727922800958506463176846696053971752843754500881720622885720222921428463678521315918711314623075131887006084879254 | 2025-04-16T21:29:37 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 5.614099 | null | null | null | null | null | CO_1324561739818165856621489 | 13245617398181658566214895056946634499778647801173266183443984907182263896645320883359899566101808906912272125762060915784890251664251698562700499544303050 | 5339498074858168883252998325561738514474135846596403367040376895583592255171011415240263661633218886979149968753049360551708494420670042429181760835147327 | [
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[
5.658925,
0,
5.658925
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[
5.658925,
5.658925,
0
]
] | [
[
5.658925,
5.658925,
5.658925
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[
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2.8294625,
2.8294625
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[
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8.4883875
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[
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5.658925
],
[
5.658925,
2.948978996,
5.658925
],
[
5.658925,
8.368871003999999,
5.658... | [
true,
true,
true
] | BiGe2MgTe6 | BiGe2MgTe6 | A6B2CD | [
"Bi",
"Ge",
"Mg",
"Te"
] | [
0.1,
0.2,
0.1,
0.6
] | [
12,
32,
32,
52,
52,
52,
52,
52,
52,
83
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_3231"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4976437749478620362907064 | 4976437749478620362907064036989048573969727493312432879738747792922300682476143609791772739174669336164050931926848834785860730695605423672997340481961019 | 2025-04-16T18:44:52 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 1.910902 | null | null | null | null | null | CO_8955762830958898984697308 | 8955762830958898984697308280707346866476858946144999788559340654259764143365392161952720107789656800130524011180169101670800521037751170583502380590997075 | 11124530114524736995119716069403879463109431872430830333664739188862585730232093365488329666263586779121537546358901164009148079028517134262709441331169470 | [
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0,
4.61111,
4.61111
],
[
4.61111,
0,
4.61111
],
[
4.61111,
4.61111,
0
]
] | [
[
2.305555,
2.305555,
2.305555
],
[
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6.916665
],
[
0,
0,
0
],
[
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4.61111
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[
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2.5336205005999997,
4.61111
],
[
4.61111,
6.6885994993999995,
4.61111
],
[
4.61111... | [
true,
true,
true
] | Al6GeNSb2 | Al6GeNSb2 | A6B2CD | [
"Al",
"Ge",
"N",
"Sb"
] | [
0.6,
0.1,
0.1,
0.2
] | [
51,
51,
32,
13,
13,
13,
13,
13,
13,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_2368"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4983222063029657579227062 | 4983222063029657579227062432705808932714075784630430244201730741748357319201999964101802871701762241047021155986132183258290185364499265626306341290779934 | 2025-04-16T15:44:44 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 12.285849 | null | null | null | null | null | CO_1194913126369852718782446 | 1194913126369852718782446297635643398073649626569414738783088008808492500314121424245908483984235040860379811911462245605876790700678895774710904755477784 | 2417557506288073806590943665413442128731116855473565603908746918741346280482406842321562367482460193528077822100675219772420104189800619400345191311507209 | [
[
0,
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],
[
6.366835,
0,
6.366835
],
[
6.366835,
6.366835,
0
]
] | [
[
3.1834175,
3.1834175,
3.1834175
],
[
9.5502525,
9.5502525,
9.5502525
],
[
9.904503199399999,
6.366835,
6.366835
],
[
6.366834999999999,
2.8291668006,
6.366835
],
[
6.366835,
9.904503199399999,
6.366834999999999
],
[
6.366834999999... | [
true,
true,
true
] | ArI2Sb6Sr | ArI2Sb6Sr | A6B2CD | [
"Ar",
"I",
"Sb",
"Sr"
] | [
0.1,
0.2,
0.6,
0.1
] | [
53,
53,
51,
51,
51,
51,
51,
51,
18,
38
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_7198"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4973663528147427840034575 | 4973663528147427840034575141762189236053713997665280470027508952635679816439446883088404365063447414048139858572476228416675654322277240259442100007862103 | 2025-04-16T15:43:22 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 12.970961 | null | null | null | null | null | CO_4669817703796614857569969 | 4669817703796614857569969065444576467680911311051176277460610944432605499497921010648284292839260998535345410241639434716734829971601893710569113289721903 | 2393050687315462223747260877592208860174658328732661168615407221006154690761036848938702220598218270293742759016330444567060085704591598210138829953424413 | [
[
0,
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4.85551
],
[
4.85551,
0,
4.85551
],
[
4.85551,
4.85551,
0
]
] | [
[
7.178385983999999,
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4.85551
],
[
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2.532634016,
4.85551
],
[
4.85551,
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4.85551
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[
4.85551,
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],
[
4.85551,
4.85551,
2.532634016
],
[
2.532634016,
4.85551,
4.85551... | [
true,
true,
true
] | AsP6Si2Sn | AsP6Si2Sn | A6B2CD | [
"As",
"P",
"Si",
"Sn"
] | [
0.1,
0.6,
0.2,
0.1
] | [
15,
15,
15,
15,
15,
15,
33,
14,
14,
50
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_3942"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4973854867714062196336641 | 4973854867714062196336641627419844799070735979043057859723486377144537541996175391294158433603391422723884193512097552502557447433505041156119638020229491 | 2025-04-16T21:21:56 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 6.246747 | null | null | null | null | null | CO_1136608854948715449433070 | 11366088549487154494330706204813307828281315944861017557183743492462536010445421338459730318080543960382296564100269994733923906532609226962340667027330489 | 6393084162546892983203414657358843969537523324174055886847267559404600008014981255760471914153241676923327293988932253535989522456796245934376947107032924 | [
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[
5.87794,
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[
5.87794,... | [
true,
true,
true
] | ClMg2Ne6Sn | ClMg2Ne6Sn | A6B2CD | [
"Cl",
"Mg",
"Ne",
"Sn"
] | [
0.1,
0.2,
0.6,
0.1
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12,
12,
10,
10,
10,
10,
10,
10,
50,
17
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1,
1,
1
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PO_4974044506079303812691967 | 4974044506079303812691967250072243924423606646301187384566073630267405252308043939608763612358969108951514407106164363027995058736206742416789602331716307 | 2025-04-16T16:07:26 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.470352 | null | null | null | null | null | CO_3708827183846864807890473 | 3708827183846864807890473058502879742472699408418945359887833504107637360670711679380208761321744815270196378072369938199849169089920028129222277829872738 | 10882320193038580708274086047936129851075724111820630889509889727718207796859278566232598372854840283259377653797871738853156448688689321387140789561202705 | [
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[
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[
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[
6.35042,
6.35042,
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],
[
6.35042,... | [
true,
true,
true
] | AlBaCs2Mg6 | AlBaCs2Mg6 | A6B2CD | [
"Al",
"Ba",
"Cs",
"Mg"
] | [
0.1,
0.1,
0.2,
0.6
] | [
55,
55,
12,
12,
12,
12,
12,
12,
56,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_5251"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4974919271553085304373611 | 4974919271553085304373611921359249319414736784217200001176887667123174034698921007852701339150530179322772177394105949152007082849416352747403381831389763 | 2025-04-16T22:03:29 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 19.055538 | null | null | null | null | null | CO_9086372317457435769328061 | 9086372317457435769328061610376730729830959614227830838460216132159748533621673635877625647100391677452694476170485415361054922773195280813353680948257244 | 3309389711219466359710223719604597981191181582971102833922911073682395529788486716887844702849780126324081520929280566324188210517815575305337118499752457 | [
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[
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[
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[
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[
5.274575,
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... | [
true,
true,
true
] | C2AlGeSb6 | AlC2GeSb6 | A6B2CD | [
"Al",
"C",
"Ge",
"Sb"
] | [
0.1,
0.2,
0.1,
0.6
] | [
6,
6,
51,
51,
51,
51,
51,
51,
32,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_5745"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4981897468352340898732959 | 4981897468352340898732959028402901528242290924966320823689364550854858020321295584687337096097811705874432462398743656640664301682506580153215821139409730 | 2025-04-16T18:57:04 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 5.250402 | null | null | null | null | null | CO_1117906720990878153864480 | 11179067209908781538644802617710849798973487724232059930612987994396909068931863287808791121780399931534736964860055972087249311573825801866733765600334524 | 13203521359616294292154328381126744450753701015121926264464767081445600795093933149724168914712923998262734038780889336385148180878039878532245999780341311 | [
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[
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[
... | [
true,
true,
true
] | AlGa2GeSb6 | AlGa2GeSb6 | A6B2CD | [
"Al",
"Ga",
"Ge",
"Sb"
] | [
0.1,
0.2,
0.1,
0.6
] | [
51,
51,
51,
51,
51,
51,
32,
13,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_6729"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4981932173568524823321996 | 498193217356852482332199685950321600890373932712253347679788344104287544432845478401438209800856525052219209681125182889636280835171935935896865928942365 | 2025-04-16T15:43:51 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 2.535249 | null | null | null | null | null | CO_4845907666497098879833010 | 4845907666497098879833010590467467392693163611277337017233810329556110213522658157330316373097502505971231591425734517119933188966270826241943653671343869 | 10218260732505873805828738527017225757038301785602485823521311307202014711172454145091145830293233865614129058366174189400045809490998504598703739860492171 | [
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[
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[
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[
6.190815,
6.190815,
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[
2.8098871121999998,
6.19... | [
true,
true,
true
] | BaBiNa6Se2 | BaBiNa6Se2 | A6B2CD | [
"Ba",
"Bi",
"Na",
"Se"
] | [
0.1,
0.1,
0.6,
0.2
] | [
11,
11,
11,
11,
11,
11,
83,
34,
34,
56
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_3546"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4981991459928738953935998 | 4981991459928738953935998571196981440859556310247881066234964640398102492184269857693197167211292673079132987504285438746500392898394624789153849697964876 | 2025-04-16T21:27:46 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 15.091579 | null | null | null | null | null | CO_3637823058736955203183080 | 3637823058736955203183080998104839448606117287746335376259364888847242171320314850074710388644073619914333350250920797220473431141700449589560167772425728 | 1484306772490348134245161128324432748503377640697454889578726772092170585023452181803385662205115931880356504462159435460575220884025428555860980574687959 | [
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[
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] | [
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[
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[
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[
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[
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2.6284038627,
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... | [
true,
true,
true
] | B2GeSn6Tl | B2GeSn6Tl | A6B2CD | [
"B",
"Ge",
"Sn",
"Tl"
] | [
0.2,
0.1,
0.6,
0.1
] | [
81,
5,
5,
32,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_207"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4977935164316205932733860 | 4977935164316205932733860060396154101099012686036055417063944422515215557889009457909916081207138367691527885350805727244624846327128682860516672475721901 | 2025-04-16T17:42:29 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 2.379203 | null | null | null | null | null | CO_9523466813335631793746052 | 9523466813335631793746052396522239832047052203793459820949420017200067652047764180686085802540157519963430521790096438645596788117369126871796382206579211 | 11946060512859207134720720233459617662628352229919965819926175369418121232557104462649698260950061160902223297590001153047723150300859179853806559045251645 | [
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[
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] | [
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[
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[
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],
[
2.7987882876,
5.524215,
5.524215... | [
true,
true,
true
] | AlAsLi2Tl6 | AlAsLi2Tl6 | A6B2CD | [
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"As",
"Li",
"Tl"
] | [
0.1,
0.1,
0.2,
0.6
] | [
81,
81,
81,
81,
81,
81,
3,
3,
33,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_4977777710084041762886862 | 4977777710084041762886862488062124185030455817984871127327835949614287471414297957397262650761948192420588389663742568237209245652529716902576523542431078 | 2025-04-16T17:26:47 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 2.673718 | null | null | null | null | null | CO_1242486537715783467814727 | 12424865377157834678147272396139474507213801286241585910525038399338876522873653575853327436871015665672741753746171991042222865061140336209143071988988605 | 8454559069219748167890345841014323734503341133528585250971458044502711975434207996629479293242203487309503479207442601825277986566512378470294722786796638 | [
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] | [
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[
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[
5.699720000000001,
3.4442268016,
5.69972
],
[
5.69972,
7.955213... | [
true,
true,
true
] | KNe2PSe6 | KNe2PSe6 | A6B2CD | [
"K",
"Ne",
"P",
"Se"
] | [
0.1,
0.2,
0.1,
0.6
] | [
15,
19,
10,
10,
34,
34,
34,
34,
34,
34
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_3633"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1009770409441148173947401 | 10097704094411481739474012678220057573794385999642520223009602791145236064265711576994308223567552962718527536423238893064835128471951993506610623578116817 | 2025-04-16T16:07:44 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 8.207407 | null | null | null | null | null | CO_8924815558063673742333224 | 8924815558063673742333224626616777563011266145757506626476966156247230704522593322353889804796384079230502224402118191784056233665005136939620687278767908 | 8787696610904652509399789495663587140512915152748409628131882444367465896643046139699502158057550407740144711366532684972309980651432574692630217425106703 | [
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] | [
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[
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],
[
5.005945,
7.331807... | [
true,
true,
true
] | CAlP2Sn6 | AlCP2Sn6 | A6B2CD | [
"Al",
"C",
"P",
"Sn"
] | [
0.1,
0.1,
0.2,
0.6
] | [
15,
15,
6,
50,
50,
50,
50,
50,
50,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_1009907186454531282889689 | 10099071864545312828896896771963518019145239471663236320187819647305166696597348995006926110397741408125700022141021364565997085135940582864398064150733695 | 2025-04-16T18:41:33 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 1.829018 | null | null | null | null | null | CO_5600203518606331482479136 | 560020351860633148247913654740840600880728228636450764174937456790762759980484189711720964897344476706767424584034844445914359559839619582369622809789197 | 6534212182689084786656907541669728234475650442077902349204022639321116388509761922415701860542390742452537520597403823387821742544871836449106270626048832 | [
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[
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true,
true
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0.1,
0.2,
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16,
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[
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true,
true,
true
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0.6,
0.1,
0.2
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82,
82,
82,
82,
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82,
3,
37,
54,
54
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1,
1
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[
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true,
true
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0.2,
0.1,
0.6,
0.1
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82,
14,
14,
14,
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52,
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83
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PO_1010081677713961353480792 | 10100816777139613534807925455726446450379113374568603256161587725821801649300728629735345136367462824644969295670664009452451446425459331049940463943994843 | 2025-04-16T15:44:44 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.162426 | null | null | null | null | null | CO_1105895227562154162900821 | 11058952275621541629008219599491335736528165613357100146250725149442327189496982871611331636372263305507590898688165111139336765770491305377403054124076503 | 2457714344856972369895836458932523838394004765444513039528582549985241011640889988503499633278026187300109687767993876468686550314024922923527698965327381 | [
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[
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4.122205... | [
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true,
true
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0.1,
0.1,
0.6
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14,
14,
14,
14,
14,
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13,
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1
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[
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true,
true
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0.1,
0.2,
0.6
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55,
55,
15,
15,
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1,
1,
1
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[
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6.1028... | [
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true,
true
] | Al2Ba6ClKr | Al2Ba6ClKr | A6B2CD | [
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"Cl",
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] | [
0.2,
0.6,
0.1,
0.1
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36,
13,
13,
56,
56,
56,
56,
56,
56,
17
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1,
1,
1
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[
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2... | [
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true,
true
] | Al2GeOSn6 | Al2GeOSn6 | A6B2CD | [
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0.1,
0.1,
0.6
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32,
50,
50,
50,
50,
50,
50,
8,
13,
13
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1,
1,
1
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[
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[
4.8... | [
true,
true,
true
] | HCl6NaS2 | Cl6HNaS2 | A6B2CD | [
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] | [
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0.1,
0.1,
0.2
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16,
16,
1,
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17,
17,
17,
17,
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1,
1
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[
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6.8... | [
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true,
true
] | CGe6Sb2Si | CGe6Sb2Si | A6B2CD | [
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0.6,
0.2,
0.1
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51,
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32,
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14
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1
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PO_1010724948987315914693633 | 10107249489873159146936331102111061685645252259541451091665856088789704420677999142057474841384855466115186905890176773175244756286040714466363224008691700 | 2025-04-16T20:15:53 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -0.097543 | null | null | null | null | null | CO_9043728576901950195927525 | 9043728576901950195927525950235602946669329070424595970163414481719699124723362816492535873805545014777148199200909343452314051114779528468734458248137395 | 169703106664454286150935488180341897169625644280762914636523212502873228586895309408964965975078098443786708937751118786034297316713649647993471862225630 | [
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[
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true,
true,
true
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0.1,
0.6,
0.1,
0.2
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8,
51,
51,
13,
31,
31,
31,
31,
31,
31
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1,
1,
1
] | [
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PO_1011598776833375256281249 | 10115987768333752562812495599245953314400603008044937273900488500767869777789126322429477890324596128511459600549399367249163649664716082519364981821354624 | 2025-04-16T16:06:23 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -8.654361 | null | null | null | null | null | CO_1167649686845913655379093 | 1167649686845913655379093133264492369923508155972553044349666972295830346034622600559423662928065415227338981481843360532757886186012473817353474686682512 | 13063210451843638712402748194969549032934546144497454581199515454267416716985605489856936095412163867246126535439029162046229710197198402512890371936878810 | [
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[
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[
4.005705,
5.9... | [
true,
true,
true
] | GeO6Sb2Sn | GeO6Sb2Sn | A6B2CD | [
"Ge",
"O",
"Sb",
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] | [
0.1,
0.6,
0.2,
0.1
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51,
51,
32,
50,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_1011528678861786314192245 | 10115286788617863141922453751001034183762770516267007864707940210177369579810035756054865797541068548975571555206326165232799351685874450347689949058516644 | 2025-04-16T21:14:40 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 2.951494 | null | null | null | null | null | CO_1406730719849989224577587 | 1406730719849989224577587955076749753333067620608966004316228628658559700147365345853735098916135818037192917793837909282499886821669322093057214468368999 | 8668449556031839350620331146470454362415560292938128012523684063024442867776148536646894447772461224925633703955978854233179440887303138086114865359499844 | [
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[
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[
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true,
true,
true
] | HCl2CsMg6 | Cl2CsHMg6 | A6B2CD | [
"Cl",
"Cs",
"H",
"Mg"
] | [
0.2,
0.1,
0.1,
0.6
] | [
55,
1,
12,
12,
12,
12,
12,
12,
17,
17
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
2.245223025... | [
true,
true,
true
] | H6InPbTe2 | H6InPbTe2 | A6B2CD | [
"H",
"In",
"Pb",
"Te"
] | [
0.6,
0.1,
0.1,
0.2
] | [
82,
1,
1,
1,
1,
1,
1,
52,
52,
49
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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... | [
true,
true,
true
] | PSbSi6Sn2 | PSbSi6Sn2 | A6B2CD | [
"P",
"Sb",
"Si",
"Sn"
] | [
0.1,
0.1,
0.6,
0.2
] | [
51,
14,
14,
14,
14,
14,
14,
50,
50,
15
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1011803654956499447793907 | 10118036549564994477939070341779006525659486869148835053157805860071154866691963393229318111890644890586493019627418763132983576249184563076974097853721308 | 2025-04-16T17:11:10 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -3.237556 | null | null | null | null | null | CO_1418157813426963911800293 | 1418157813426963911800293505707994184646184814811479331673973923732249629866486689298343696665356582386147222976988104639301335944193269801638901502010021 | 4334276557207290719550082846346985695005460068689758725970107686402988289368793679435810915668728370365970431794568371054127008266526629996327686522951556 | [
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[
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[
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],
[
3.9741750000000002,
2.040500412,
3.974175000... | [
true,
true,
true
] | AsO6SSb2 | AsO6SSb2 | A6B2CD | [
"As",
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"S",
"Sb"
] | [
0.1,
0.6,
0.1,
0.2
] | [
51,
51,
33,
16,
8,
8,
8,
8,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_10228"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
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] | [
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],
[
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3.657975
],
... | [
true,
true,
true
] | C6AsNSi2 | AsC6NSi2 | A6B2CD | [
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"C",
"N",
"Si"
] | [
0.1,
0.6,
0.1,
0.2
] | [
6,
6,
6,
6,
6,
6,
33,
14,
14,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
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] | [
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],
[
2.2782538368,
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],
[
... | [
true,
true,
true
] | GaN2P6Sn | GaN2P6Sn | A6B2CD | [
"Ga",
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"P",
"Sn"
] | [
0.1,
0.2,
0.6,
0.1
] | [
15,
15,
15,
15,
15,
15,
50,
31,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
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[
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]
] | [
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[
5.24734,
2.6065636716000005,
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],
[
5.24734,
7.8881163284... | [
true,
true,
true
] | P2SSiSn6 | P2SSiSn6 | A6B2CD | [
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"S",
"Si",
"Sn"
] | [
0.2,
0.1,
0.1,
0.6
] | [
15,
15,
16,
14,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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14,
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32,
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[
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true
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0.6,
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33,
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10.... | [
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[
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PO_1012344389725102619638996 | 10123443897251026196389967599985723829550124659440091538300092437849293302901846939764030795247316008295175815004897860199126930169935839410720897233633313 | 2025-04-16T21:43:16 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 7.68433 | null | null | null | null | null | CO_1024078294000181280710836 | 10240782940001812807108364922247558006179107902262665550583412776450205003458493542168266068660368300892800330049448708341730905036113213721055618179905328 | 2947893293996337151047596302822107321552996327399939561148600823977176022923872249647116220177295314185193125281805962541103724809758612847077241657853506 | [
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[
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[
4.... | [
true,
true,
true
] | CAs6GaSb2 | As6CGaSb2 | A6B2CD | [
"As",
"C",
"Ga",
"Sb"
] | [
0.6,
0.1,
0.1,
0.2
] | [
51,
51,
33,
33,
33,
33,
33,
33,
6,
31
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1,
1,
1
] | [
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PO_1012458597477689216473700 | 10124585974776892164737008214238528796474583067300741793631824457832657420776498449534276661211078834636146440192017834808889053471758823244094688786633794 | 2025-04-16T20:28:56 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 19.641424 | null | null | null | null | null | CO_9007088340495599329914738 | 900708834049559932991473809179167360954623220191325799675890881424628188532626993369186942394081226625879666701948679046029152059125874115319834763712290 | 3456840002661619764011663326302538297311757428045385553798201658487329103630753691833059663384484644528154665992116718484925516344228005875418019212598799 | [
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[
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[
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[
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[
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3.58654
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[
3.58654,
5.2247997412,
3.586... | [
true,
true,
true
] | AlN6O2S | AlN6O2S | A6B2CD | [
"Al",
"N",
"O",
"S"
] | [
0.1,
0.6,
0.2,
0.1
] | [
16,
13,
8,
8,
7,
7,
7,
7,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_4869"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1012409078149127116942080 | 10124090781491271169420802159370104394196665986556267950314380147742133904876160076904303674938444371449177732689398316918369465309676060265659997009138853 | 2025-04-16T20:23:59 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.326747 | null | null | null | null | null | CO_7812264521588886595116980 | 7812264521588886595116980075659033264842466294564821220067843706776990075507656643751281463645508178558015617017850335268087556351010583797014711427113534 | 4304093525921065046580639501288171845890394902460320383494939359776580072502689330255873910776299209013560881268434516122013643824147375643849590205096493 | [
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[
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[
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0
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[
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[
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[
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[
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[
0,
0,
0
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[
2.93,
2.93,
2.9... | [
true,
true,
true
] | IPPb6Sn2 | IPPb6Sn2 | A6B2CD | [
"I",
"P",
"Pb",
"Sn"
] | [
0.1,
0.1,
0.6,
0.2
] | [
82,
82,
82,
82,
82,
82,
53,
50,
50,
15
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_5980"
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PO_1012549666611696901662526 | 1012549666611696901662526571879626764165220598000472343977422530986011054136814433809310754435975798350689651394693223129672995141175797176987230321278894 | 2025-04-16T17:10:51 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.208522 | null | null | null | null | null | CO_7191971083878138593138178 | 7191971083878138593138178665093138829468371491646079004108068677920578923244310831828329042859803777089537169659035416170130326406922285781548724990110495 | 12431321012303348566401435080188887754605690230321264126510007862056079438533699684923385600044050061896754296359254522132582760712803505350686859940701502 | [
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[
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[
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[
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[
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[
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[
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[
6.39923,
3.2802452979999996,
6.39923
],
[
6.39923,
9.518214702,... | [
true,
true,
true
] | GeK6MgSb2 | GeK6MgSb2 | A6B2CD | [
"Ge",
"K",
"Mg",
"Sb"
] | [
0.1,
0.6,
0.1,
0.2
] | [
12,
51,
51,
32,
19,
19,
19,
19,
19,
19
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_7881"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1012544765308740924895544 | 10125447653087409248955442066871456737596369596100711677171376508157385844573240662271056751670904460536330214590314719578056631769336346779554974168634884 | 2025-04-17T18:37:27 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.994831 | null | null | null | null | null | CO_2220649407212091156981709 | 2220649407212091156981709185545458209726197004769487944633627869466548568984323450911794319610625835820850213386183833439187918121929585873068971971142407 | 11715537692199309727870586027604289502496007524837620796259368083937248832977807381272892056969902675793982256414946003268830470530169030008682724864493597 | [
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[
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[
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[
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[
5.082075,
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2.7340547085
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[
2.734054708... | [
true,
true,
true
] | Ga2NSiSn6 | Ga2NSiSn6 | A6B2CD | [
"Ga",
"N",
"Si",
"Sn"
] | [
0.2,
0.1,
0.1,
0.6
] | [
14,
50,
50,
50,
50,
50,
50,
31,
31,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_2992"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1012689816946081985325414 | 10126898169460819853254141060055982505001594795346406335250793443535127252792978540542831313206210954511095835646043922018277423088962634549318693881465867 | 2025-04-16T21:52:07 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 6.779659 | null | null | null | null | null | CO_1154639527141278087572097 | 11546395271412780875720976816348068034340262698310637246030673140848413905173577858661128551237700984740177169220824881972545874367420562466537829097277623 | 6599358312302311530513012665325352069534626598456678671081093186023952510925514660936901817024907206103574725604016157873192788624475214898279233644416033 | [
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[
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[
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[
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[
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[
5.071645,
5.071645,
2... | [
true,
true,
true
] | CAl2GaSn6 | Al2CGaSn6 | A6B2CD | [
"Al",
"C",
"Ga",
"Sn"
] | [
0.2,
0.1,
0.1,
0.6
] | [
6,
50,
50,
50,
50,
50,
50,
31,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_6571"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1012676796514779129252917 | 10126767965147791292529173736655920050422473564888320466253497291574624970996955252226970564939847724410864503915574395630093460693656482761533507663579905 | 2025-04-16T21:37:22 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.032545 | null | null | null | null | null | CO_6293209078900937848102208 | 629320907890093784810220814249943298610108473223054612242261046074169082005907238708882015021661044806683295203709613667895068718352390688417163690992395 | 9449555285958503531938638214022167410035154778846677919733290640837740466282338002939396971286043475351664222643282686630159822411745261122466197700144268 | [
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[
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] | [
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[
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[
4.65845,
2.5325197580000003,
4.65845
],
[
4.65845,
6.7843... | [
true,
true,
true
] | CAlGa6Sb2 | AlCGa6Sb2 | A6B2CD | [
"Al",
"C",
"Ga",
"Sb"
] | [
0.1,
0.1,
0.6,
0.2
] | [
51,
51,
6,
13,
31,
31,
31,
31,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_7817"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1012785844008497687440804 | 10127858440084976874408044679829007355931728447477732606799733126003682925609098696474493638641747573297201703214034875167109600233217374491482734094764975 | 2025-04-16T15:45:08 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 14.027327 | null | null | null | null | null | CO_1071656324022908687978185 | 1071656324022908687978185744843367706499377634896645048955077099283528217796471828106737244670959160120919902341568155022447393076183978347786612057863441 | 8228261853373356087048931713349837087258532746827832528365335486271771934162397980893127880891450318357008915036536876241264435083482733236987399531027971 | [
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[
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[
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0
]
] | [
[
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[
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[
0,
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[
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],
[
5.03838,
2.4138878580000003,
5.03838
],
[
5.03838,
7.6628721419... | [
true,
true,
true
] | Al6ArGeP2 | Al6ArGeP2 | A6B2CD | [
"Al",
"Ar",
"Ge",
"P"
] | [
0.6,
0.1,
0.1,
0.2
] | [
15,
15,
32,
18,
13,
13,
13,
13,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_202"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_1012759868496625655889361 | 10127598684966256558893610320730491628904369046632418818179444816887451522017217610613863496763925299150912214175601068327738778671362544069407855089298199 | 2025-04-16T21:22:14 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 5.542369 | null | null | null | null | null | CO_1301120412993407063049146 | 1301120412993407063049146532582411765667855009468376386832006643716761275917614575930800625573867374087780023997720284572445727692178182730350215123010040 | 3509800476080374765438618643934082443695019470170927883237113313140770857881502159978090581760829567345731754197325122456042692134924285751421609918667816 | [
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[
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]
] | [
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[
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5.356114999999999
],
[
5.356114999999999,
5.356114999999999,
8.388318823799999
... | [
true,
true,
true
] | AlBr2Ge6Na | AlBr2Ge6Na | A6B2CD | [
"Al",
"Br",
"Ge",
"Na"
] | [
0.1,
0.2,
0.6,
0.1
] | [
11,
32,
32,
32,
32,
32,
32,
13,
35,
35
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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true,
true
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0.6,
0.2,
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14,
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true,
true,
true
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0.6,
0.1,
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16,
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32,
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50
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1
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[
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6.9820103... | [
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true,
true
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0.1,
0.2,
0.6
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16,
16,
14,
14,
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[
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[
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true,
true,
true
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"C",
"P"
] | [
0.1,
0.1,
0.2,
0.6
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6,
6,
15,
15,
15,
15,
15,
15,
33,
13
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1,
1,
1
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[
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true,
true,
true
] | NaNe6Te2Xe | NaNe6Te2Xe | A6B2CD | [
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"Xe"
] | [
0.1,
0.6,
0.2,
0.1
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11,
52,
52,
10,
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10,
10,
10,
54
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1,
1,
1
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[
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[
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true,
true,
true
] | As6Ga2NSn | As6Ga2NSn | A6B2CD | [
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"N",
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] | [
0.6,
0.2,
0.1,
0.1
] | [
33,
33,
33,
33,
33,
33,
50,
31,
31,
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1,
1,
1
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[
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true,
true
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0.1,
0.2,
0.6
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15,
14,
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[
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4.56... | [
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true,
true
] | HeN6Na2Pb | HeN6Na2Pb | A6B2CD | [
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] | [
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0.6,
0.2,
0.1
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11,
11,
2,
7,
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7,
7,
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7
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1,
1
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[
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6.9... | [
true,
true,
true
] | CAl6AsGe2 | Al6AsCGe2 | A6B2CD | [
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] | [
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0.1,
0.1,
0.2
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33,
32,
32,
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13,
13,
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13
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1,
1
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[
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0.6,
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55,
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PO_4460608100968514647095822 | 4460608100968514647095822994267171681921092525816878386551483850916261889428693548067357867988332155916632003439179457768021372020501006070313013803146430 | 2025-04-16T15:14:02 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 0.369467 | null | null | null | null | null | CO_1116802086769478337906303 | 11168020867694783379063037321591614874048678577731406790328529438011582156736627604261777049742590835059753659225252307802172924996366826191347541078557547 | 2225772170146258342176499133734175440076955543742366533788220897873461789783387492412492102172555482903431339870483622110867612581405916866468306174077330 | [
[
0,
6.52548,
6.52548
],
[
6.52548,
0,
6.52548
],
[
6.52548,
6.52548,
0
]
] | [
[
0,
0,
0
],
[
10.129502604,
6.52548,
6.52548
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[
6.52548,
2.921457396,
6.52548
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[
6.52548,
10.129502604,
6.52548
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[
6.52548,
6.52548,
10.129502604
],
[
6.52548,
6.52548,
2.921457396
],
[
2.921457396,
6.5254... | [
true,
true,
true
] | Ar6FInRb2 | Ar6FInRb2 | A6B2CD | [
"Ar",
"F",
"In",
"Rb"
] | [
0.6,
0.1,
0.1,
0.2
] | [
9,
18,
18,
18,
18,
18,
18,
37,
37,
49
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_9159"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4460801000500552248733430 | 4460801000500552248733430235752344378396212599666807564821264891741583500856256045533168150862912752031319951123499074493303120706431904296047700696196135 | 2025-04-17T18:16:17 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 11.169669 | null | null | null | null | null | CO_1081200688116057450944870 | 10812006881160574509448705987488226546512247984791728711577063350835421029966019652646521433369607328975443929038463755625324710597219838951656819551622467 | 10743366453647568668551109689091777295076373328669943627907709418726657039489050741960200025423661675815253382632953830631172633342960325623569796196610325 | [
[
0,
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[
5.906495,
0,
5.906495
],
[
5.906495,
5.906495,
0
]
] | [
[
0,
0,
0
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[
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5.906495,
5.906495
],
[
5.906495,
2.8040494362999997,
5.906495
],
[
5.906495,
9.0089405637,
5.906495
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[
5.906495,
5.906495,
9.0089405637
],
[
5.906495,
5.906495,
2.8040494362999997
],
[
... | [
true,
true,
true
] | F2KrPbSb6 | F2KrPbSb6 | A6B2CD | [
"F",
"Kr",
"Pb",
"Sb"
] | [
0.2,
0.1,
0.1,
0.6
] | [
82,
51,
51,
51,
51,
51,
51,
9,
9,
36
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_6385"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4462492855707709809769071 | 4462492855707709809769071929204746393764474123720885067621763900748616634603218804238741919471077404304072555807882525870486520009712906383101654781427648 | 2025-04-16T21:13:01 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 23.000473 | null | null | null | null | null | CO_1212116898075078944274583 | 12121168980750789442745839225471865627281757440286462726331046300048309949278663536143375997624882729256724395503031909753740804133582591681103407547589103 | 617705384187370488148792284666917239518879174582444731419308830754653954880266361337163045919705473921974861811036219372162968275251014469580448908528932 | [
[
0,
5.524095,
5.524095
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[
5.524095,
0,
5.524095
],
[
5.524095,
5.524095,
0
]
] | [
[
8.4979363023,
5.524095,
5.524095
],
[
5.524095,
2.5502536977,
5.524095
],
[
5.524095,
8.4979363023,
5.524095
],
[
5.524095,
5.524095,
8.4979363023
],
[
5.524095,
5.524095,
2.5502536977
],
[
2.5502536977,
5.524095,
5.524095... | [
true,
true,
true
] | C2ArGaSb6 | ArC2GaSb6 | A6B2CD | [
"Ar",
"C",
"Ga",
"Sb"
] | [
0.1,
0.2,
0.1,
0.6
] | [
51,
51,
51,
51,
51,
51,
6,
6,
18,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_8509"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4462370897090160731171377 | 4462370897090160731171377014684045988199403311595881315041209842536522373282846217475257694666651874536334387878960714656512057123626243635314080341316028 | 2025-04-16T16:42:47 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 5.152622 | null | null | null | null | null | CO_1143937600893767404517810 | 11439376008937674045178106551100823119538008864703269504594000964671148184586166112750343687011206972440348314665994634568851588504475545222586459864634470 | 7650444458127287352251744854540351363434701939042810472185366882981844618376971240011764647601603523562202988060845937278940430270812457367853091859086740 | [
[
0,
5.363485,
5.363485
],
[
5.363485,
0,
5.363485
],
[
5.363485,
5.363485,
0
]
] | [
[
8.0797683434,
5.363485,
5.363485
],
[
5.363485,
2.6472016566,
5.363485
],
[
5.363485,
8.0797683434,
5.363485
],
[
5.363485,
5.363485,
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],
[
5.363485,
5.363485,
2.6472016566
],
[
2.6472016566,
5.363485,
5.363485... | [
true,
true,
true
] | AlAsSb6Sn2 | AlAsSb6Sn2 | A6B2CD | [
"Al",
"As",
"Sb",
"Sn"
] | [
0.1,
0.1,
0.6,
0.2
] | [
51,
51,
51,
51,
51,
51,
33,
50,
50,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_1370"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4468833541960107001741600 | 4468833541960107001741600757744185589551182016094987990147140774586218296095724130465146615429712155472778856937861575335053147627425581009225181166912755 | 2025-04-16T18:25:21 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 14.190021 | null | null | null | null | null | CO_7450874622819038226855532 | 7450874622819038226855532273999482615462203901307965687700960673313600149602823526159910654114345730010695976380936257501380462707540130490652271900677551 | 5988763735965561327624891137969256220476348555259694045139207508222940402373495988566443751437722682361134304257343857152583765387161589072555220844366009 | [
[
0,
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5.699015
],
[
5.699015,
0,
5.699015
],
[
5.699015,
5.699015,
0
]
] | [
[
0,
0,
0
],
[
8.506121828400001,
5.699015,
5.699015
],
[
5.699015000000001,
2.8919081716,
5.699015
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[
5.699015,
8.506121828400001,
5.699015000000001
],
[
5.699015000000001,
5.699015000000001,
8.506121828400001
],
[
5.699015,
... | [
true,
true,
true
] | Al2ArISb6 | Al2ArISb6 | A6B2CD | [
"Al",
"Ar",
"I",
"Sb"
] | [
0.2,
0.1,
0.1,
0.6
] | [
53,
51,
51,
51,
51,
51,
51,
18,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_886"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4468480629986338751834246 | 446848062998633875183424667852128445209298510695517763945515737253848411285632077563146393569245799869687278504144263635925058072772961972301586804894786 | 2025-04-16T20:15:53 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 21.218687 | null | null | null | null | null | CO_1905659906996765367887536 | 1905659906996765367887536967120881965572894270999359709482062037526194336127196637669013102991073765218278007002086014100229966155573642472759265672009566 | 573536824605798194606043151879444928518364530267941154808236772454582241352000010290067268976057139685991598084825391017589469784317258600043892498574608 | [
[
0,
3.61875,
3.61875
],
[
3.61875,
0,
3.61875
],
[
3.61875,
3.61875,
0
]
] | [
[
1.809375,
1.809375,
1.809375
],
[
5.428125,
5.428125,
5.428125
],
[
3.61875,
3.61875,
3.61875
],
[
0,
0,
0
],
[
5.487834374999999,
3.61875,
3.61875
],
[
3.6187499999999995,
1.749665625,
3.61875
],
[
3.61875,
5.... | [
true,
true,
true
] | AlN6OSi2 | AlN6OSi2 | A6B2CD | [
"Al",
"N",
"O",
"Si"
] | [
0.1,
0.6,
0.1,
0.2
] | [
14,
14,
13,
8,
7,
7,
7,
7,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_1619"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4465430333924436440731038 | 4465430333924436440731038488853922054482088875416584483033834294658949630210336415016820616880037328845136015705383201130090578289066717150696633391222687 | 2025-04-16T16:28:19 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 7.279244 | null | null | null | null | null | CO_1045183290085528796415236 | 10451832900855287964152360599197004459652713370546910021486169850382681975404871646028321637559479499030527490961975853566153762679089720433711953192272195 | 5416154105661625405150265317704467995762871818982365585487000865224242678105278174294407120269235825163361951425716940505448979338375643616265124899788721 | [
[
0,
5.13143,
5.13143
],
[
5.13143,
0,
5.13143
],
[
5.13143,
5.13143,
0
]
] | [
[
5.13143,
5.13143,
5.13143
],
[
0,
0,
0
],
[
2.565715,
2.565715,
2.565715
],
[
7.697145,
7.697145,
7.697145
],
[
7.8025445721999995,
5.13143,
5.13143
],
[
5.13143,
2.4603154278,
5.13143
],
[
5.13143,
7.802544572... | [
true,
true,
true
] | Al6GeS2Sb | Al6GeS2Sb | A6B2CD | [
"Al",
"Ge",
"S",
"Sb"
] | [
0.6,
0.1,
0.2,
0.1
] | [
51,
32,
16,
16,
13,
13,
13,
13,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_4897"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4465003200165328442110174 | 4465003200165328442110174364628035193980649061052982386220721192036389168644841299656866360971937387635612128876411824317851723232161821658187504603526710 | 2025-04-16T16:45:28 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 16.980769 | null | null | null | null | null | CO_6237272208161655522015037 | 6237272208161655522015037927794257611419593373784125432076558776025511345265966652411345550010357154020633515308168762855486665898468921091042514260154058 | 9621885736871204810132764387327733501419329696231034288962885252230396618465025087752808173764580583198517082702450953837816111760578914594881521066447125 | [
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0,
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3.98481
],
[
3.98481,
0,
3.98481
],
[
3.98481,
3.98481,
0
]
] | [
[
0,
0,
0
],
[
1.992405,
1.992405,
1.992405
],
[
5.977215,
5.977215,
5.977215
],
[
3.98481,
3.98481,
3.98481
],
[
5.9435832036,
3.98481,
3.98481
],
[
3.98481,
2.0260367964,
3.98481
],
[
3.98481,
5.9435832036,
... | [
true,
true,
true
] | As2GaN6Sb | As2GaN6Sb | A6B2CD | [
"As",
"Ga",
"N",
"Sb"
] | [
0.2,
0.1,
0.6,
0.1
] | [
51,
33,
33,
31,
7,
7,
7,
7,
7,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_3639"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4466408445080951347774437 | 4466408445080951347774437758096534613307429260745754197272352320144168243134371655507794948039307143095950286713738648363141093133938378418290281255911968 | 2025-04-16T21:51:00 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 5.744608 | null | null | null | null | null | CO_9990444232464627243903996 | 9990444232464627243903996771377254068709980836003619046005824418068344269313363040218931596359540662954983938173469754317164071864051628379313927751977572 | 9403019854288310393815101592519372593763395887753608942921011298958797421135903361929992817184370499199914855221622037911868937418895085117116220559991405 | [
[
0,
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],
[
6.054445,
0,
6.054445
],
[
6.054445,
6.054445,
0
]
] | [
[
3.0272225,
3.0272225,
3.0272225
],
[
9.0816675,
9.0816675,
9.0816675
],
[
0,
0,
0
],
[
6.054445,
6.054445,
6.054445
],
[
9.0832416557,
6.054445,
6.054445
],
[
6.054445,
3.0272225,
6.054445
],
[
6.054445,
9.0832... | [
true,
true,
true
] | Ar2In6NeSn | Ar2In6NeSn | A6B2CD | [
"Ar",
"In",
"Ne",
"Sn"
] | [
0.2,
0.6,
0.1,
0.1
] | [
18,
18,
10,
50,
49,
49,
49,
49,
49,
49
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_305"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
PO_4466886188196255161804157 | 4466886188196255161804157921000407650160153567229378641320441948032648291950025004332980059701364799540999009509850115407248531458579965899146420109943951 | 2025-04-16T20:29:09 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 5.807884 | null | null | null | null | null | CO_2366944908711539145818823 | 2366944908711539145818823115802168339908151995375672217913200879287002592964897618714259616488084257677162212713281938157804013751311353779378417192669510 | 12173477560299313312081584818409170590369083825475060623622028661451988331490335172573206142676474130322604155852494149184321987705677637619304538792038847 | [
[
0,
4.907025,
4.907025
],
[
4.907025,
0,
4.907025
],
[
4.907025,
4.907025,
0
]
] | [
[
4.907025,
4.907025,
4.907025
],
[
0,
0,
0
],
[
2.4535125,
2.4535125,
2.4535125
],
[
7.3605374999999995,
7.3605374999999995,
7.3605374999999995
],
[
7.3973401875,
4.907025,
4.907025
],
[
4.907025,
2.4167098125,
4.907025
]... | [
true,
true,
true
] | Al6Ga2GeSi | Al6Ga2GeSi | A6B2CD | [
"Al",
"Ga",
"Ge",
"Si"
] | [
0.6,
0.2,
0.1,
0.1
] | [
32,
14,
31,
31,
13,
13,
13,
13,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_9787"
] | null | data/MD/7416/MD_3729522099721817188397416.json | null | null | null | {"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"} |
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