Datasets:
property_id string | property_hash string | last_modified timestamp[us] | dataset_id string | multiplicity int32 | software string | method string | energy float64 | atomic_forces list | cauchy_stress list | cauchy_stress_volume_normalized bool | electronic_band_gap float64 | electronic_band_gap_type string | formation_energy float64 | adsorption_energy float64 | atomization_energy float64 | max_force_norm float64 | mean_force_norm float64 | energy_above_hull float64 | configuration_id string | configuration_hash string | structure_hash string | cell list | positions list | pbc list | chemical_formula_hill string | chemical_formula_reduced string | chemical_formula_anonymous string | elements list | elements_ratios list | atomic_numbers list | nsites int32 | nelements int32 | nperiodic_dimensions int32 | dimension_types list | names list | labels list | property_metadata_path string | configuration_metadata_path string | hash string | configuration_metadata string | property_metadata string |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
PO_1001790148827802791544707 | 10017901488278027915447079231664087509964693944170261038138152412104520362783631010715495999208023754842308914474779082155281601693256377262453919713838610 | 2025-04-16T18:56:50 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 20.102321 | null | null | null | null | null | CO_4907268472329192150293288 | 490726847232919215029328867278362378549651814864645134653207254001327389999864374439635958631920106170557588042345794450968222621027940887893173604225959 | 5883389340548960713104883666624902859879347117143669564480570737402550635668360686596590910452935493096506873251782330920976236204918277222738229386860013 | [
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PO_1001784272729738026112012 | 10017842727297380261120122169519590769511587527835682652695503538625731263752811839311960273525528613072352371029794845078716138557372131281039600678039889 | 2025-04-16T18:41:35 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.782206 | null | null | null | null | null | CO_6219465803019436284132463 | 6219465803019436284132463847766188121421343677056452530563306345897875350891043740615522775603932336489696498785026310621659285317448210392811376334807237 | 5856917150904269666946671086811132416946162768154529455509050429409439612638403025176098860743110944656366537947643599624214410140783755863466440354129111 | [
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] | [
true,
true,
true
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"Sn"
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32,
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true,
true
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"Sb"
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0.2,
0.1
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15,
15,
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15
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1
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PO_1001977507657868685779326 | 10019775076578686857793267579915475566938290706996486559424977218948592286717688916414508736318290076962234749362937856018833236399141325543617504142773949 | 2025-04-16T18:48:00 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 29.92558 | null | null | null | null | null | CO_1193537320521168382374317 | 11935373205211683823743179007792542445834747618025830152338079353622004033691317738099043588832332789917498682872408300894714231696962593896106833676751864 | 7271374702134748886128440469938900356928428356161180654077859652684009239786640115669945690365971126386197308891237446606018165431058688497212885027177527 | [
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] | [
true,
true,
true
] | C6As2GaO | As2C6GaO | A6B2CD | [
"As",
"C",
"Ga",
"O"
] | [
0.2,
0.6,
0.1,
0.1
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6,
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6,
6,
6,
33,
33,
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31
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1,
1,
1
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"ElpasoliteIIItoVI_6343"
] | 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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true,
true
] | Ar2GaO6P | Ar2GaO6P | A6B2CD | [
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"Ga",
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"P"
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0.1,
0.6,
0.1
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18,
18,
8,
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8,
8,
31
] | 10 | 4 | 3 | [
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1
] | [
"TrainingSet_5397"
] | 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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true,
true
] | GeNS6Si2 | GeNS6Si2 | A6B2CD | [
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0.2
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0.1,
0.2
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true,
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PO_1002382489487564175824954 | 10023824894875641758249540732627317577103807859043023976025165181079186581268591949635639636658532673939999806251582389275956538148420949094489393453944936 | 2025-04-16T18:02:06 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 13.086362 | null | null | null | null | null | CO_9574419574238389399696622 | 9574419574238389399696622628456520687031428885345064303191211899989623770428646639703387039262836235317674187112305199461968451906300664026197020571085353 | 3066702611996053982428194424743197743432522022917292563191582209479582244811439620623380197006707972529460324506923377873081445596006753677795164419453535 | [
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[
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true,
true
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0.6,
0.1,
0.1,
0.2
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51,
20,
18,
18,
18,
18,
18,
18,
14,
14
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1
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[
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true,
true,
true
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"O",
"P"
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0.6,
0.2,
0.1,
0.1
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15,
33,
33,
33,
33,
33,
33,
6,
6,
8
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1,
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1
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PO_1002338636787858338115959 | 1002338636787858338115959978928697114355505612812034880165823895736712607290649063838722293591453745674260635019129383735486759475836847487788570110752081 | 2025-04-16T18:49:01 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 7.787177 | null | null | null | null | null | CO_4677743104166629435340576 | 4677743104166629435340576523162425761750572431875417533489373472080414563929935007727871231752248157088079183642602748205515112988203817421722911315088227 | 1111328231908560559243064534359543913322074178036240790158532132113319608174015321876361614163469356930043946998747685442659889665663791231035544900757339 | [
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[
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true,
true,
true
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"In",
"Sb",
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0.1,
0.1,
0.6,
0.2
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51,
51,
51,
51,
51,
51,
49,
83,
50,
50
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1,
1,
1
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[
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] | [
true,
true,
true
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"Ge",
"Sn"
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0.2,
0.1,
0.6,
0.1
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33,
32,
32,
32,
32,
32,
32,
50,
13,
13
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1,
1,
1
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true,
true,
true
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"F",
"H",
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0.2,
0.1,
0.1,
0.6
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55,
55,
1,
2,
2,
2,
2,
2,
2,
9
] | 10 | 4 | 3 | [
1,
1,
1
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[
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true,
true
] | Al6O2SbSi | Al6O2SbSi | A6B2CD | [
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0.6,
0.2,
0.1,
0.1
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51,
14,
13,
13,
13,
13,
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13,
8,
8
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1,
1
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[
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] | [
true,
true,
true
] | Br6ISi2Xe | Br6ISi2Xe | A6B2CD | [
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"I",
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"Xe"
] | [
0.6,
0.1,
0.2,
0.1
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53,
14,
14,
35,
35,
35,
35,
35,
35,
54
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1,
1,
1
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true,
true
] | Al2FNSb6 | Al2FNSb6 | A6B2CD | [
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0.2,
0.1,
0.1,
0.6
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51,
51,
51,
51,
51,
51,
7,
13,
13,
9
] | 10 | 4 | 3 | [
1,
1,
1
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PO_1001243611585639911239482 | 10012436115856399112394820292249917356688327841605020614775275119430020684859046630442633083604900307520731022657418416106370575057870057378820437305335470 | 2025-04-16T17:44:41 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 10.48393 | null | null | null | null | null | CO_6323855239003466117422931 | 6323855239003466117422931581562191689190545161891984754141622600320815533879544710029005101233234802241182320981335702072314879666938423619530415959636274 | 5781768674095056005265828549258784070044932261296130105495952266851243482699635696087303201090668433173042591309387952823049943750784263879715064733280488 | [
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true,
true
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8,
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1
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[
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true,
true,
true
] | Br2CaTe6Tl | Br2CaTe6Tl | A6B2CD | [
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"Te",
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0.2,
0.1,
0.6,
0.1
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81,
52,
52,
52,
52,
52,
52,
20,
35,
35
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1
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[
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true,
true,
true
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0.1,
0.1,
0.6
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16,
50,
50,
50,
50,
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50,
31,
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7
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1
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[
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true,
true,
true
] | C2AsPSn6 | AsC2PSn6 | A6B2CD | [
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"P",
"Sn"
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0.1,
0.2,
0.1,
0.6
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6,
6,
15,
33,
50,
50,
50,
50,
50,
50
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1,
1,
1
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0
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true,
true,
true
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] | [
0.6,
0.2,
0.1,
0.1
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51,
2,
2,
4,
4,
4,
4,
4,
4,
49
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1,
1,
1
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[
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true,
true
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0.2,
0.1,
0.1,
0.6
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15,
33,
33,
16,
16,
16,
16,
16,
16,
7
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1,
1,
1
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[
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] | [
true,
true,
true
] | Ga6NPSi2 | Ga6NPSi2 | A6B2CD | [
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"P",
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0.6,
0.1,
0.1,
0.2
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15,
14,
14,
31,
31,
31,
31,
31,
31,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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6.559094999999999
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] | [
true,
true,
true
] | CAlGa2P6 | AlCGa2P6 | A6B2CD | [
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] | [
0.1,
0.1,
0.2,
0.6
] | [
15,
15,
15,
15,
15,
15,
6,
13,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_1001611834427723017192803 | 10016118344277230171928037807165855255837728390536907910472498005462517091795373777055417401863800285138527340558625120783134757579456858893734564765368936 | 2025-04-16T21:57:13 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 1.653249 | null | null | null | null | null | CO_5625812628100719179102953 | 5625812628100719179102953308337401767553069554110010601573513466423397432808749787516455645793265559146262691518442771072421700970516945020852428290869633 | 12970868376567876402982254476727385174132084658800337312682166984076324697233616578091821653778864945153863972199961565109028094942519859244492877410647059 | [
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[
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[
0,
0,
0
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] | [
true,
true,
true
] | H6Cs2KrSb | Cs2H6KrSb | A6B2CD | [
"Cs",
"H",
"Kr",
"Sb"
] | [
0.2,
0.6,
0.1,
0.1
] | [
55,
55,
51,
1,
1,
1,
1,
1,
1,
36
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1,
1,
1
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[
6.99543,
6.99543,
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] | [
true,
true,
true
] | AsGe2S6Si | AsGe2S6Si | A6B2CD | [
"As",
"Ge",
"S",
"Si"
] | [
0.1,
0.2,
0.6,
0.1
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16,
16,
16,
16,
16,
16,
33,
14,
32,
32
] | 10 | 4 | 3 | [
1,
1,
1
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"ElpasoliteIIItoVI_1340"
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PO_1000000434181995336724191 | 10000004341819953367241919288150577214601416237575922632735970058017680801116940457849331645224055345933348107924889380300456219344350213172312808196887468 | 2025-04-16T16:08:27 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.534981 | null | null | null | null | null | CO_1233071214215422766003590 | 12330712142154227660035901122785846092071521457576095391712397443558855152627583807706810759317918953039346032900640674294336073319995155023333189961958764 | 3057977978219897784186883429868682321772720986709105542934733517037437493602330921907312103100444632351103792909194694002640608487714808932449566181904731 | [
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[
6.6029175,
6.6029175,
6.6029175
]
] | [
true,
true,
true
] | CAl6Ga2P | Al6CGa2P | A6B2CD | [
"Al",
"C",
"Ga",
"P"
] | [
0.6,
0.1,
0.2,
0.1
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15,
6,
13,
13,
13,
13,
13,
13,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_10736"
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PO_1000258193190418299719730 | 10002581931904182997197301572892370219504515579937393190313811523645698197812485266000022299998377002854055306339367447765969394165434719090104488370900578 | 2025-04-16T20:34:49 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 8.631806 | null | null | null | null | null | CO_2183519805452678387499101 | 2183519805452678387499101808413695279375641059510427908570748370174348649098822424384515608286230014344779189936531593584569512284793780326548582654034744 | 2954887717155712004945272577175183384066071063362050182427797075651263681568270658998705264309512769704274741642965471341312103138114493186977488356133846 | [
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[
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[
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[
5.03587,
5.03587,
5.03587
]
] | [
true,
true,
true
] | CAs2Ge6Rb | As2CGe6Rb | A6B2CD | [
"As",
"C",
"Ge",
"Rb"
] | [
0.2,
0.1,
0.6,
0.1
] | [
6,
33,
33,
32,
32,
32,
32,
32,
32,
37
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_2079"
] | 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_1000201818825589243316136 | 10002018188255892433161361216399816375875382569254512945084166704973184837446932552970951550859014736799334327155307324991133692113828399754537178825678137 | 2025-04-16T21:12:08 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.532295 | null | null | null | null | null | CO_1504083743160052861948544 | 150408374316005286194854479319480795236022810076743949250149640458809608543610541292069699079971036263413762153438310154086566739277614903715226557379494 | 8830425410618103962022801634010058328918320703851258709925751172304047523887388328066560621619541219417740969866381881992083452842543279024181283283678528 | [
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[
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[
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4.706315
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[
4.706315,
4.706315,
4.706315
]
] | [
true,
true,
true
] | CCa2InSi6 | CCa2InSi6 | A6B2CD | [
"C",
"Ca",
"In",
"Si"
] | [
0.1,
0.2,
0.1,
0.6
] | [
6,
20,
20,
14,
14,
14,
14,
14,
14,
49
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_8843"
] | 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_1000256764376570332110004 | 1000256764376570332110004564405215102227518236284181918115838037335550056688243334519647210001671311302724977709065465828412962201500585244664879470866905 | 2025-04-16T15:45:10 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 12.095633 | null | null | null | null | null | CO_7385549357246102348171537 | 7385549357246102348171537333409537905865109482246182735774842910342347796356257848192259612418106864362487934768508885509645793134108398302410022107377017 | 247878956025238329392009365532224482085973007619275951527608774147612706371388429067953920990521967877657469364275395847472105736856999841758945124927486 | [
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[
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[
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6.8018025
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[
4.534535,
4.534535,
4.534535
]
] | [
true,
true,
true
] | CP6Si2Sn | CP6Si2Sn | A6B2CD | [
"C",
"P",
"Si",
"Sn"
] | [
0.1,
0.6,
0.2,
0.1
] | [
6,
15,
15,
15,
15,
15,
15,
14,
14,
50
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_4218"
] | 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_1000152951798035651548275 | 1000152951798035651548275790005225656210253676628225929579653211060004977414974536398919165082861090505001859767049227947373831856545439024299692562261065 | 2025-04-16T16:28:43 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 27.658399 | null | null | null | null | null | CO_6773771511062096440487917 | 6773771511062096440487917524866174180977664931685901507988479646502172361707083557381789208666564747577764137008222158500515039852045425188902118559130905 | 4259140967997442682798583489648662203229698299477707977191947105042390606106559480579723761385730237768000609765521465061535800187499873551310563534304667 | [
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[
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[
6.1892175,
6.1892175,
6.1892175
]
] | [
true,
true,
true
] | C6Al2GaSn | Al2C6GaSn | A6B2CD | [
"Al",
"C",
"Ga",
"Sn"
] | [
0.2,
0.6,
0.1,
0.1
] | [
6,
6,
6,
6,
6,
6,
50,
31,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_10994"
] | 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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[
3.91625,
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3.91625
]
] | [
true,
true,
true
] | AsGaO6Sb2 | AsGaO6Sb2 | A6B2CD | [
"As",
"Ga",
"O",
"Sb"
] | [
0.1,
0.1,
0.6,
0.2
] | [
51,
51,
33,
8,
8,
8,
8,
8,
8,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_1835"
] | 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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true,
true,
true
] | GaOP6Sb2 | GaOP6Sb2 | A6B2CD | [
"Ga",
"O",
"P",
"Sb"
] | [
0.1,
0.1,
0.6,
0.2
] | [
51,
51,
8,
31,
15,
15,
15,
15,
15,
15
] | 10 | 4 | 3 | [
1,
1,
1
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[
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] | [
true,
true,
true
] | CGa6GeSn2 | CGa6GeSn2 | A6B2CD | [
"C",
"Ga",
"Ge",
"Sn"
] | [
0.1,
0.6,
0.1,
0.2
] | [
6,
32,
50,
50,
31,
31,
31,
31,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
0,
0,
0
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] | [
true,
true,
true
] | Al2AsGaSb6 | Al2AsGaSb6 | A6B2CD | [
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"As",
"Ga",
"Sb"
] | [
0.2,
0.1,
0.1,
0.6
] | [
51,
51,
51,
51,
51,
51,
33,
13,
13,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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[
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[
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true,
true,
true
] | Ge6KRbSr2 | Ge6KRbSr2 | A6B2CD | [
"Ge",
"K",
"Rb",
"Sr"
] | [
0.6,
0.1,
0.1,
0.2
] | [
38,
38,
32,
32,
32,
32,
32,
32,
19,
37
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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0
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[
4.82075,
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] | [
true,
true,
true
] | AlAs6GaP2 | AlAs6GaP2 | A6B2CD | [
"Al",
"As",
"Ga",
"P"
] | [
0.1,
0.6,
0.1,
0.2
] | [
15,
15,
33,
33,
33,
33,
33,
33,
13,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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8.5277025
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] | [
true,
true,
true
] | Ba2Bi6LiTl | Ba2Bi6LiTl | A6B2CD | [
"Ba",
"Bi",
"Li",
"Tl"
] | [
0.2,
0.6,
0.1,
0.1
] | [
81,
3,
83,
83,
83,
83,
83,
83,
56,
56
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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] | [
true,
true,
true
] | AsNTe2Xe6 | AsNTe2Xe6 | A6B2CD | [
"As",
"N",
"Te",
"Xe"
] | [
0.1,
0.1,
0.2,
0.6
] | [
7,
33,
52,
52,
54,
54,
54,
54,
54,
54
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_1000558181337657151717896 | 10005581813376571517178961847483410961657159542364054323240307582861941670066033030440143729318375136587368951230008864676866382655587987925321051692181380 | 2025-04-16T20:18:09 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 2.222737 | null | null | null | null | null | CO_9999819449727262421993563 | 9999819449727262421993563874960761420144817372671006157036867472121136684763296495222553569953854498210942584386977053653122034919182700336460686234351417 | 3055088971259160839860180448998707511113326737317510126843736833249663948818315121119222359119084530890151180945596093696350121690036631199959486071767300 | [
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[
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] | [
true,
true,
true
] | Li2NaS6Se | Li2NaS6Se | A6B2CD | [
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"Na",
"S",
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] | [
0.2,
0.1,
0.6,
0.1
] | [
11,
16,
16,
16,
16,
16,
16,
34,
3,
3
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_1000743341371964029078365 | 10007433413719640290783652458144794600045653551428600751183089225968073025386423796270654201236558351413528327527899428602517765305979631342196265057430460 | 2025-04-16T18:58:19 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 22.018265 | null | null | null | null | null | CO_5866655185161224686478077 | 5866655185161224686478077163394013976005282022586720944169078810589762655977785108416247623348103355270543206912223005549079662544755705301320039019988198 | 8801561789706472494448396768393284582054465988726220066246573408562932001237056245602069786135559747418894494578022702269098610699903027454555485016697365 | [
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[
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true,
true,
true
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"As",
"Ga",
"N",
"O"
] | [
0.1,
0.2,
0.6,
0.1
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33,
8,
31,
31,
7,
7,
7,
7,
7,
7
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1,
1,
1
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[
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true,
true,
true
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"Ga",
"Ge",
"S"
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0.6,
0.1,
0.2,
0.1
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32,
32,
16,
31,
13,
13,
13,
13,
13,
13
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1,
1,
1
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[
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true,
true,
true
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"Ar",
"Br",
"In",
"N"
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0.1,
0.6,
0.1,
0.2
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7,
7,
18,
35,
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35,
35,
35,
35,
49
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1,
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1
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0
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true,
true,
true
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"B",
"Li",
"N",
"Rb"
] | [
0.2,
0.6,
0.1,
0.1
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5,
5,
3,
3,
3,
3,
3,
3,
37,
7
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1,
1,
1
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[
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] | [
true,
true,
true
] | HeRbSb6Xe2 | HeRbSb6Xe2 | A6B2CD | [
"He",
"Rb",
"Sb",
"Xe"
] | [
0.1,
0.1,
0.6,
0.2
] | [
51,
51,
51,
51,
51,
51,
2,
37,
54,
54
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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] | [
true,
true,
true
] | Al2In6KrLi | Al2In6KrLi | A6B2CD | [
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"In",
"Kr",
"Li"
] | [
0.2,
0.6,
0.1,
0.1
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36,
3,
13,
13,
49,
49,
49,
49,
49,
49
] | 10 | 4 | 3 | [
1,
1,
1
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PO_1002810224860180866883111 | 10028102248601808668831111780565765143526948781230079577479328701490398381817642602346564551812440502368295300262251085492743292610877851308330856739508379 | 2025-04-16T16:07:44 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 15.640986 | null | null | null | null | null | CO_9914587633642278893040644 | 9914587633642278893040644494814751487300524311763039220197025616690909605064345798362898742362053874060573018539997207609605756363196109699579622138392993 | 10533299699284315605194514396312793215316489337571070918263275367955402917975622654938071128148302129644850806815353191979748718117021219118625660247834746 | [
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[
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[
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0
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] | [
true,
true,
true
] | C2CsGaSr6 | C2CsGaSr6 | A6B2CD | [
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"Cs",
"Ga",
"Sr"
] | [
0.2,
0.1,
0.1,
0.6
] | [
55,
38,
38,
38,
38,
38,
38,
6,
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31
] | 10 | 4 | 3 | [
1,
1,
1
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[
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] | [
true,
true,
true
] | C6KSbTe2 | C6KSbTe2 | A6B2CD | [
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"K",
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] | [
0.6,
0.1,
0.1,
0.2
] | [
51,
19,
52,
52,
6,
6,
6,
6,
6,
6
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_1003036216509049330330579 | 10030362165090493303305795512638489964763196264772895127400150809890820677604449776606250154039352143642586490746292602842586049048839770994542740891296783 | 2025-04-16T18:49:16 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 9.784111 | null | null | null | null | null | CO_3363799637428437998208484 | 3363799637428437998208484189248305067524645799230112854966054138002534793538559038111693901513069778782557888674411640771583362588658204531261518741279920 | 6486082686560515722496696220562871173580821210999288721744971297111497095679681809784705265111014016049767574668213264923280448881872447725147509812300297 | [
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[
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true,
true,
true
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"Na",
"Se",
"Xe"
] | [
0.1,
0.1,
0.6,
0.2
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11,
2,
34,
34,
34,
34,
34,
34,
54,
54
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1,
1,
1
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PO_1003186332634278535475507 | 10031863326342785354755079683716928618385765941115516592537928166362437406322753099599701615785568898350494661648626985409441954962872148508644220211904468 | 2025-04-16T17:12:24 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | -8.253675 | null | null | null | null | null | CO_5754275898586428647804534 | 5754275898586428647804534134759546703886720471177589749545308120816821873951376673343877540777462475559449100752537672403168034480033715534602651142524781 | 5023376197446239066172836732670143551883807452512730981913730708552237923525510713765286445289965383101309849505474469823435189115615315528980227418670276 | [
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[
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true,
true,
true
] | HCs2I6Sr | Cs2HI6Sr | A6B2CD | [
"Cs",
"H",
"I",
"Sr"
] | [
0.2,
0.1,
0.6,
0.1
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55,
55,
53,
53,
53,
53,
53,
53,
1,
38
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1,
1,
1
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PO_1003261678195066026305441 | 10032616781950660263054412866592839358577978672799335911165099242977974401974002354892822251229321609790724913310361819300497913991198512983177518000843116 | 2025-04-17T17:35:57 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 23.374787 | null | null | null | null | null | CO_7409635647749800079855876 | 7409635647749800079855876852655801652672912616429327581929643741527568515293744466775406481480329132643821299910973831493471002135477133198996716172758952 | 4702130830933004718719982090635629603719376388850359086174585036839999902043470789366532163386440848299654599479721344154821392126692368371144659335156875 | [
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[
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0,
0
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] | [
true,
true,
true
] | C6GaSSb2 | C6GaSSb2 | A6B2CD | [
"C",
"Ga",
"S",
"Sb"
] | [
0.6,
0.1,
0.1,
0.2
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51,
51,
16,
6,
6,
6,
6,
6,
6,
31
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1,
1,
1
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PO_4910209263639763506752791 | 4910209263639763506752791644697055164494103394475481043838748335096974651037813268212147328262800866703002194084858852771220794056993525643244292615739816 | 2025-04-16T17:32:29 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.768196 | null | null | null | null | null | CO_1187038221391828685851418 | 11870382213918286858514187407254431637193838379594881723781443499312490132278745732137354076119016722717601557618047566533558396289563270781332808877496240 | 9615217284432905426660025714953975765678901419232729727056907474146327222102267850706846337373855094008019601911038458689775346505067059749601239289303951 | [
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[
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] | [
true,
true,
true
] | BrIn6NaPb2 | BrIn6NaPb2 | A6B2CD | [
"Br",
"In",
"Na",
"Pb"
] | [
0.1,
0.6,
0.1,
0.2
] | [
82,
82,
11,
35,
49,
49,
49,
49,
49,
49
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1,
1,
1
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[
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0
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] | [
true,
true,
true
] | As6OP2Sn | As6OP2Sn | A6B2CD | [
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"O",
"P",
"Sn"
] | [
0.6,
0.1,
0.2,
0.1
] | [
15,
15,
33,
33,
33,
33,
33,
33,
50,
8
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1,
1,
1
] | [
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[
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0
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] | [
true,
true,
true
] | Ca2KrRbSe6 | Ca2KrRbSe6 | A6B2CD | [
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"Kr",
"Rb",
"Se"
] | [
0.2,
0.1,
0.1,
0.6
] | [
36,
20,
20,
34,
34,
34,
34,
34,
34,
37
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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true,
true
] | C2AsPSi6 | AsC2PSi6 | A6B2CD | [
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"P",
"Si"
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0.1,
0.2,
0.1,
0.6
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6,
15,
33,
14,
14,
14,
14,
14,
14
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1,
1,
1
] | [
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[
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] | [
true,
true,
true
] | ArBiO6Se2 | ArBiO6Se2 | A6B2CD | [
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"Bi",
"O",
"Se"
] | [
0.1,
0.1,
0.6,
0.2
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8,
8,
8,
8,
8,
8,
18,
83,
34,
34
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_4912585870010233729852303 | 4912585870010233729852303481711129658249038417685226475138368726374370512032116166427759715542311689190327924478522182814228706364173800031032160843688058 | 2025-04-16T20:07:31 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 2.453469 | null | null | null | null | null | CO_9996640427985977276192503 | 9996640427985977276192503839465547767887774082487588178298355752945805311371109409494509111222578447623456062029251916286671342620886127743501084157319636 | 7085136229096202561639219515190583549520982840647993796220929842382361089892358596854684573135192617649991630604932586188421771130544376944552653475441766 | [
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[
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[
0,
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] | [
true,
true,
true
] | MgNa6RbTe2 | MgNa6RbTe2 | A6B2CD | [
"Mg",
"Na",
"Rb",
"Te"
] | [
0.1,
0.6,
0.1,
0.2
] | [
11,
11,
11,
11,
11,
11,
12,
52,
52,
37
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1,
1,
1
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[
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] | [
true,
true,
true
] | AsS2SbSi6 | AsS2SbSi6 | A6B2CD | [
"As",
"S",
"Sb",
"Si"
] | [
0.1,
0.2,
0.1,
0.6
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51,
33,
14,
14,
14,
14,
14,
14,
16,
16
] | 10 | 4 | 3 | [
1,
1,
1
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[
6.24413,
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] | [
true,
true,
true
] | CsFP2Te6 | CsFP2Te6 | A6B2CD | [
"Cs",
"F",
"P",
"Te"
] | [
0.1,
0.1,
0.2,
0.6
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55,
15,
15,
52,
52,
52,
52,
52,
52,
9
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1,
1,
1
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[
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] | [
true,
true,
true
] | CaHe2Li6P | CaHe2Li6P | A6B2CD | [
"Ca",
"He",
"Li",
"P"
] | [
0.1,
0.2,
0.6,
0.1
] | [
15,
20,
2,
2,
3,
3,
3,
3,
3,
3
] | 10 | 4 | 3 | [
1,
1,
1
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PO_4915853395424394081931338 | 4915853395424394081931338926668380737513334428746415495821499214928880209460610499907655124078432393236207568276300534397004745179865526838219262658965715 | 2025-04-16T17:59:02 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 7.513967 | null | null | null | null | null | CO_5773953080713093469848767 | 5773953080713093469848767601380002084068825515161363642241354181930398999878970668517667280181799610736363620774746740773662595302484465538155136666577820 | 2339549165614085271467750155992891384471481182829215885984184148020829660528460102837449904002584810707841834919186645859224130486508510572471872462325486 | [
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[
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[
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0,
0
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] | [
true,
true,
true
] | AlAs2Sb6Si | AlAs2Sb6Si | A6B2CD | [
"Al",
"As",
"Sb",
"Si"
] | [
0.1,
0.2,
0.6,
0.1
] | [
51,
51,
51,
51,
51,
51,
33,
33,
14,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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] | [
true,
true,
true
] | BCl6SiSr2 | BCl6SiSr2 | A6B2CD | [
"B",
"Cl",
"Si",
"Sr"
] | [
0.1,
0.6,
0.1,
0.2
] | [
38,
38,
14,
5,
17,
17,
17,
17,
17,
17
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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] | [
true,
true,
true
] | In6P2RbSe | In6P2RbSe | A6B2CD | [
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"P",
"Rb",
"Se"
] | [
0.6,
0.2,
0.1,
0.1
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15,
15,
34,
37,
49,
49,
49,
49,
49,
49
] | 10 | 4 | 3 | [
1,
1,
1
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[
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[
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] | [
true,
true,
true
] | AsGaO6S2 | AsGaO6S2 | A6B2CD | [
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"O",
"S"
] | [
0.1,
0.1,
0.6,
0.2
] | [
8,
8,
8,
8,
8,
8,
33,
16,
16,
31
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1,
1,
1
] | [
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PO_4917215053575097703556211 | 4917215053575097703556211734826555724458587398143408825693808141388142083835850974742248489447224768668806596129285322059784321532153180059993102359090201 | 2025-04-16T18:08:08 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 18.534645 | null | null | null | null | null | CO_1103911276271438085896757 | 11039112762714380858967573724511171960216055401971111360016805189439848301086016392628549133609990836943019570898818205667224520021212180310921060818415412 | 10550389856729856413225657240332252931357654711648988997407629171292387170711669069640069266978969207620726233199395741568958392490863171186593630311392550 | [
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[
2.8985884281,
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] | [
true,
true,
true
] | C2AsSbSn6 | AsC2SbSn6 | A6B2CD | [
"As",
"C",
"Sb",
"Sn"
] | [
0.1,
0.2,
0.1,
0.6
] | [
6,
6,
51,
33,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_528"
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PO_4917693187376959399935347 | 491769318737695939993534765420623558248403438215286839692936216262187279501056754106711775387250759141060665221221483661611569578886376983843844347720900 | 2025-04-16T18:41:17 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 9.77031 | null | null | null | null | null | CO_1481145136332674106851277 | 14811451363326741068512770406573581739618657249212983728386452957006249480410715904513348867903948288782933399470879995670825217383486748816518727983567 | 11887342154215868951966148737034738776646707946066697179787480560374800332461890362815803237895887447672492789823991007145875175006714885581779851257120933 | [
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[
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[
0,
0,
0
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] | [
true,
true,
true
] | GaNP2Si6 | GaNP2Si6 | A6B2CD | [
"Ga",
"N",
"P",
"Si"
] | [
0.1,
0.1,
0.2,
0.6
] | [
15,
15,
14,
14,
14,
14,
14,
14,
31,
7
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_4917319639534463405465225 | 4917319639534463405465225320443674448720045600095918269199182953863407708148273213919178583170852905760439435199094004837044232318383698247536338186593910 | 2025-04-16T16:08:23 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 19.891798 | null | null | null | null | null | CO_1292166618835181466127400 | 12921666188351814661274008396585440010937531337880505267706724455049062690852915868651791237699278993503356474078067112644835713877891517924328342587505955 | 2261865981198001642931556171503675178883576646418007407956264735316712549160824537856615989648725207537534878618461651234791293938067801537762618582262485 | [
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[
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[
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[
2.5861473989999997,
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] | [
true,
true,
true
] | C2Al6AsSb | Al6AsC2Sb | A6B2CD | [
"Al",
"As",
"C",
"Sb"
] | [
0.6,
0.1,
0.2,
0.1
] | [
6,
6,
51,
33,
13,
13,
13,
13,
13,
13
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_4007"
] | 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_4916905644033752640586023 | 4916905644033752640586023488792590351850135015806214805157682619189370161589859658447302192008035633653910776513612321302896617294654284766684785724826275 | 2025-04-16T16:09:54 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 16.499565 | null | null | null | null | null | CO_7640703562658391791884619 | 7640703562658391791884619694008818101549435059760858026081780631080391560946582906330617406709045064562472193476834136746500914280915267207522300894168465 | 6150324778760923525427919792912045387500122049312843942137122915323988150957409679018521156655982792575730730753073772262420002516862333147513164529666290 | [
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[
2.636139112,
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] | [
true,
true,
true
] | C2PSSn6 | C2PSSn6 | A6B2CD | [
"C",
"P",
"S",
"Sn"
] | [
0.2,
0.1,
0.1,
0.6
] | [
6,
6,
15,
16,
50,
50,
50,
50,
50,
50
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_4916026522634204032371825 | 4916026522634204032371825056041773476134668841839384629869050614810716621491844008424761378691677272663980917087895426687833807354084350034872235225827395 | 2025-04-16T21:37:17 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 14.107419 | null | null | null | null | null | CO_1295466962399642950661653 | 12954669623996429506616533385472124718969502866045504678679322439431265718406485382219243221124584306717824895047443368252014618241228616515734277662108771 | 2798869454942131200089868733333718487639526494590443992891364561459681313704660468115785336172145436751208051678569135526432123296402828778571374957301287 | [
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[
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[
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3.9850499999999998
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[
3.98505,
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3.98505
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] | [
true,
true,
true
] | B2LiO6Xe | B2LiO6Xe | A6B2CD | [
"B",
"Li",
"O",
"Xe"
] | [
0.2,
0.1,
0.6,
0.1
] | [
5,
5,
3,
8,
8,
8,
8,
8,
8,
54
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_1884"
] | 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_4916439098342116676053182 | 4916439098342116676053182298694463555386107440175451577792654554475652050240862592937928548137215875024875400136741808163469400874416565324001982347851276 | 2025-04-16T16:31:33 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 12.489294 | null | null | null | null | null | CO_1139850401459934609978011 | 11398504014599346099780119774891176151740508231421805878079433626908231897315078860700444734238275908320561225436502672282085138922744217412531496060056884 | 12629673792714911910441402180874265984756073919373381534686865522467885487850261673304557885836280226222774353216595656480387884468624325273417624013591493 | [
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[
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2.19018
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[
6.570539999999999,
6.570539999999999,
6.570539999999999
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] | [
true,
true,
true
] | CGeP6S2 | CGeP6S2 | A6B2CD | [
"C",
"Ge",
"P",
"S"
] | [
0.1,
0.1,
0.6,
0.2
] | [
6,
15,
15,
15,
15,
15,
15,
32,
16,
16
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"ElpasoliteIIItoVI_4736"
] | 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_4920148778202098179431599 | 4920148778202098179431599014184073050300079882088943033806800949823439223758112756562253733932081157495590449415106618327836253098402484692724870930025511 | 2025-04-17T18:16:17 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.995796 | null | null | null | null | null | CO_1175896316960529968450650 | 11758963169605299684506509717302232530052244563367243148381864837760457137435036078419656437050645860926630096343966550766552720820572384980197165308436504 | 6004566926190822542972791974385956915938256807662298977012406698505433892147075043356052263637929405235913266388176591047967461837301731604812604798954458 | [
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[
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[
10.286535,
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] | [
true,
true,
true
] | CsKr6NeO2 | CsKr6NeO2 | A6B2CD | [
"Cs",
"Kr",
"Ne",
"O"
] | [
0.1,
0.6,
0.1,
0.2
] | [
55,
36,
36,
36,
36,
36,
36,
10,
8,
8
] | 10 | 4 | 3 | [
1,
1,
1
] | [
"TrainingSet_9196"
] | 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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[
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] | [
true,
true,
true
] | BIMg6Se2 | BIMg6Se2 | A6B2CD | [
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"I",
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] | [
0.1,
0.1,
0.6,
0.2
] | [
53,
12,
12,
12,
12,
12,
12,
5,
34,
34
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_4926188647194777293751862 | 4926188647194777293751862585248931911736184855493626488182258480574789898082974902275934636260836980642545986704106681549321025948855170632619059569030369 | 2025-04-16T16:05:15 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 3.021413 | null | null | null | null | null | CO_2230441363146782856579193 | 2230441363146782856579193751340247805919819364356574321139520993026239030170423466033913282317320456505903499470802411537565876642615007274822727971650323 | 8025652641530352343468842822189136335824809906481552215920719821443298428451067506455096777297529229884160085818896979923758859021942027777526358138693485 | [
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[
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] | [
true,
true,
true
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"Cl",
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0.1,
0.1,
0.2,
0.6
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20,
5,
34,
34,
34,
34,
34,
34,
17,
17
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1
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PO_4918699826417887971157632 | 4918699826417887971157632648213098593185793452459811654280063583938055293206558879188596437745127207764867003998363511455346661731465366585153364032458170 | 2025-04-16T21:27:46 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.149809 | null | null | null | null | null | CO_1051858699610356439152416 | 10518586996103564391524163423318347147229991591695750638321803341575545497921937585342803196755851132177203320088821009806547135070672822864902706165639861 | 8578937045884857060568079983027107797778431049522454710734225158964220207447030114584117107635384268018457635829328633262504816848191927511924118951980568 | [
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[
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] | [
true,
true,
true
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"B",
"Ga",
"Ne",
"Rb"
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0.1,
0.6,
0.1,
0.2
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5,
31,
31,
31,
31,
31,
31,
37,
37,
10
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1,
1,
1
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[
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[
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0
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] | [
true,
true,
true
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"F",
"P",
"Te"
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0.2,
0.1,
0.1,
0.6
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15,
52,
52,
52,
52,
52,
52,
83,
83,
9
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1,
1,
1
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PO_4923588968311299084019148 | 4923588968311299084019148319290509422815855966788710243981867620307670620793697762270683877019324261867647268208883609297148542367320097982979343556672539 | 2025-04-16T17:11:09 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 17.028132 | null | null | null | null | null | CO_3656301426186181167478982 | 3656301426186181167478982575954929379257105227423725657325326477522872908090056417970389616495575814190591839734435239846632826933305848845744697775426147 | 12408679432109200794876807464701646148990769106129562703109982353478460485358543710003185767028231521765524116515303563495123712565445045140830556372078244 | [
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[
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] | [
true,
true,
true
] | C2AlPS6 | AlC2PS6 | A6B2CD | [
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"P",
"S"
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0.1,
0.2,
0.1,
0.6
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6,
6,
15,
16,
16,
16,
16,
16,
16,
13
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1,
1,
1
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PO_4923009667879379919706811 | 4923009667879379919706811621371685683844182799539415384916914655367414875354740281763043998939647379081992619561633754524861442273075262197642711159998312 | 2025-04-16T15:43:08 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.958997 | null | null | null | null | null | CO_4440901587212884344931126 | 4440901587212884344931126710574935215129905644470869552716144360818229587034621651379176119083598827762246991678642400823945002623095477561026621274205556 | 223055935306101754289722255318610084611544668392247027064498109138406413143579604551709217868674680925968320917177923589609735390539236460697404676336332 | [
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[
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[
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] | [
true,
true,
true
] | CAlGa6P2 | AlCGa6P2 | A6B2CD | [
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"C",
"Ga",
"P"
] | [
0.1,
0.1,
0.6,
0.2
] | [
15,
15,
6,
13,
31,
31,
31,
31,
31,
31
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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PO_4922928234712580191128919 | 4922928234712580191128919879662050742531044191964690161415474285469112329610638720501077335226386474693678368730985949271351792419974767528879143843944937 | 2025-04-16T18:44:03 | DS_0ady7a8a8n6p_0 | 1 | VASP 5.2.2 | DFT-PBE | null | [] | [] | null | null | null | 4.558229 | null | null | null | null | null | CO_8583757790378435891711356 | 8583757790378435891711356324402054663370957593216808983195119412902015322453174139973168024793572312688371553090305020171546153479287400465067780050988221 | 9627159619652462954770934525463145459679037324546853880545698140357927079608371126767345342083301734108190219121939029070582102085145637058442643847413455 | [
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[
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[
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] | [
true,
true,
true
] | ArCl2Mg6Sb | ArCl2Mg6Sb | A6B2CD | [
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"Cl",
"Mg",
"Sb"
] | [
0.1,
0.2,
0.6,
0.1
] | [
51,
12,
12,
12,
12,
12,
12,
18,
17,
17
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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0
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] | [
true,
true,
true
] | KrP2Sb6Se | KrP2Sb6Se | A6B2CD | [
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"P",
"Sb",
"Se"
] | [
0.1,
0.2,
0.6,
0.1
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51,
51,
51,
51,
51,
51,
15,
15,
34,
36
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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[
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] | [
true,
true,
true
] | AsCa6HeIn2 | AsCa6HeIn2 | A6B2CD | [
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"He",
"In"
] | [
0.1,
0.6,
0.1,
0.2
] | [
33,
2,
20,
20,
20,
20,
20,
20,
49,
49
] | 10 | 4 | 3 | [
1,
1,
1
] | [
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End of preview. Expand
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Cite this dataset
Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. ABC2D6-16 PRL 2018. ColabFit, 2023. https://doi.org/10.60732/f87a64e4
Cite this dataset
Faber, F., Lindmaa, A., Lilienfeld, O. A., and Armiento, R. ABC2D6-16 PRL 2018. ColabFit, 2023. https://doi.org/10.60732/f87a64e4This dataset has been curated and formatted for the ColabFit Exchange
This dataset is also available on the ColabFit Exchange:
https://materials.colabfit.org/id/DS_0ady7a8a8n6p_0
Visit the ColabFit Exchange to search additional datasets by author, description, element content and more.
https://materials.colabfit.org
Dataset Name
ABC2D6-16 PRL 2018
Description
Dataset used to train a machine learning model to calculate density functional theory-quality formation energies of all ~2 x 106 pristine ABC2D6 elpasolite crystals that can be made up from main-group elements (up to bismuth).
Dataset authors
Felix Faber, Alexander Lindmaa, O. Anatole von Lilienfeld, Rickard Armiento
Publication
https://doi.org/10.1103/PhysRevLett.117.135502
Original data link
https://qmml.org/datasets.html
License
CC-BY-3.0
Number of unique molecular configurations
21881
Number of atoms
218810
Elements included
Al, Ar, As, B, Ba, Be, Bi, Br, C, Ca, Cl, Cs, F, Ga, Ge, H, He, I, In, K, Kr, Li, Mg, N, Na, Ne, O, P, Pb, Rb, S, Sb, Se, Si, Sn, Sr, Te, Tl, Xe
Properties included
formation energy
Usage
ds.parquet: Aggregated dataset information.co/directory: Configuration rows each include a structure, calculated properties, and metadata.cs/directory : Configuration sets are subsets of configurations grouped by some common characteristic. Ifcs/does not exist, no configurations sets have been defined for this dataset.cs_co_map/directory : The mapping of configurations to configuration sets (if defined).
ColabFit Exchange documentation includes descriptions of content and example code for parsing parquet files:
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