colabfit/ABC2D6-16_PRL_2018 · Datasets at Hugging Face

PO_4969418298103758234602788

4969418298103758234602788912622890574721278292957122819797605633665542815397676729681448057276624085737784661656154070632284603697934245286963658729156580

2025-04-16T21:28:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.007483

null

CO_2460317226853973838344621

2460317226853973838344621379519987391666260581268731309790317581459364652222740738402634653722760262644970405456622336009952250484582690312681201777875173

12248332097816941463984445519388190529795152238753588197731914112373799241693178162505413253675194228920800433414406571960878368117028593784075767991417645

[ [ 0, 5.08474, 5.08474 ], [ 5.08474, 0, 5.08474 ], [ 5.08474, 5.08474, 0 ] ]

[ [ 0, 0, 0 ], [ 2.54237, 2.54237, 2.54237 ], [ 7.62711, 7.62711, 7.62711 ], [ 5.08474, 5.08474, 5.08474 ], [ 7.8123979256, 5.08474, 5.08474 ], [ 5.08474, 2.3570820744, 5.08474 ], [ 5.08474, 7.8123979256, 5.08474 ], [ 5.08474, 5.08474, 7.8123979256 ], [ 5.08474, 5.08474, 2.3570820744 ], [ 2.3570820744, 5.08474, 5.08474 ] ]

[ true, true, true ]

CAs2GeSn6

As2CGeSn6

A6B2CD

[ "As", "C", "Ge", "Sn" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 6, 33, 33, 32, 50, 50, 50, 50, 50, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1243" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4959446467656149707659005

4959446467656149707659005238675292539757729700509077971486621982428014927029548073879852525116873122042960085914272910221887006433943004592096651876251431

2025-04-17T18:06:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

29.845961

null

CO_9501226566412447021320894

9501226566412447021320894685382667111078975698873018165243688950727473776736710056006017070975477038913768621210215212912478738146908673720513561305820786

12191456074705804825018664116695268858020141882034391998427156634042333443066077075756767220979166273266960085231640382831999347755364442091092282482148124

[ [ 0, 3.617545, 3.617545 ], [ 3.617545, 0, 3.617545 ], [ 3.617545, 3.617545, 0 ] ]

[ [ 5.3600440756, 3.6175450000000002, 3.6175450000000002 ], [ 3.6175450000000002, 1.8750459244, 3.6175450000000002 ], [ 3.6175450000000002, 5.3600440756, 3.6175450000000002 ], [ 3.6175450000000002, 3.6175450000000002, 5.3600440756 ], [ 3.6175450000000002, 3.6175450000000002, 1.8750459244 ], [ 1.8750459244, 3.6175450000000002, 3.6175450000000002 ], [ 1.8087725, 1.8087725, 1.8087725 ], [ 5.4263175, 5.4263175, 5.4263175 ], [ 0, 0, 0 ], [ 3.617545, 3.617545, 3.617545 ] ]

[ true, true, true ]

C6As2NS

As2C6NS

A6B2CD

[ "As", "C", "N", "S" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 6, 6, 6, 6, 6, 6, 33, 33, 16, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4989" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4963669105833861054005771

4963669105833861054005771094578710953896323000719096219066622140391667006132805677443562171655570449638709260892911732555000802019079470465639941371722710

2025-04-16T19:01:13

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.03709

null

CO_1587085465940245790989132

1587085465940245790989132883700888853772031261829344072118260020582050681256280102905980049615071914275791843547523007496478108450502880410509327572251900

6366465301772276030287800443241830916670828003132408309621848951369439041888964107478659951126467095653636422537888368201936035342316162510273307050291226

[ [ 0, 4.74858, 4.74858 ], [ 4.74858, 0, 4.74858 ], [ 4.74858, 4.74858, 0 ] ]

[ [ 0, 0, 0 ], [ 2.37429, 2.37429, 2.37429 ], [ 7.122869999999999, 7.122869999999999, 7.122869999999999 ], [ 7.3012266648, 4.74858, 4.74858 ], [ 4.74858, 2.1959333352, 4.74858 ], [ 4.74858, 7.3012266648, 4.74858 ], [ 4.74858, 4.74858, 7.3012266648 ], [ 4.74858, 4.74858, 2.1959333352 ], [ 2.1959333352, 4.74858, 4.74858 ], [ 4.74858, 4.74858, 4.74858 ] ]

[ true, true, true ]

CaK2NeO6

A6B2CD

[ "Ca", "K", "Ne", "O" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 20, 19, 19, 8, 8, 8, 8, 8, 8, 10 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2474" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4965229550793761894074785

4965229550793761894074785819430150795040680091235903421608994535319848957391356500692529548409494973357346634784330536318183052118202536345798242006855012

2025-04-16T16:54:28

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.503838

null

CO_3993436770925382104149857

3993436770925382104149857501807194420347486247955562798591553206984651778313734875369521920841483737318853066550138710307000552273716633058735868356418117

4605912951268511758087259130993329261761905185789138351374943674135262443197933470138421090364610898469149134176330693686662085355265184087224754654356471

[ [ 0, 4.961375, 4.961375 ], [ 4.961375, 0, 4.961375 ], [ 4.961375, 4.961375, 0 ] ]

[ [ 0, 0, 0 ], [ 4.961375, 4.961375, 4.961375 ], [ 7.435414257500001, 4.961375, 4.961375 ], [ 4.961375, 2.4873357425, 4.961375 ], [ 4.961375, 7.435414257500001, 4.961375 ], [ 4.961375, 4.961375, 7.435414257500001 ], [ 4.961375, 4.961375, 2.4873357425 ], [ 2.4873357425, 4.961375, 4.961375 ], [ 2.4806875, 2.4806875, 2.4806875 ], [ 7.4420625000000005, 7.4420625000000005, 7.4420625000000005 ] ]

[ true, true, true ]

AsGa6GeN2

A6B2CD

[ "As", "Ga", "Ge", "N" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 33, 32, 31, 31, 31, 31, 31, 31, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7119" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4967984145447514688580851

4967984145447514688580851985692677594576303283769816539073516746734476259461755204457626326170395203792011421143922450138933687496465286582491841769246518

2025-04-16T17:45:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.786753

null

CO_2955647826278901810651728

2955647826278901810651728153235445101918873579819834858194712680152835399402753960653795711468853637546475131738839249755966498685153265864214848815044805

10727391740685332332978541854437406512265102376240213778615494646938310336629618315485976206516686953474626754395536006728877242209763719997806150776444005

[ [ 0, 4.637295, 4.637295 ], [ 4.637295, 0, 4.637295 ], [ 4.637295, 4.637295, 0 ] ]

[ [ 7.0852302846, 4.637295, 4.637295 ], [ 4.637295, 2.1893597153999997, 4.637295 ], [ 4.637295, 7.0852302846, 4.637295 ], [ 4.637295, 4.637295, 7.0852302846 ], [ 4.637295, 4.637295, 2.1893597153999997 ], [ 2.1893597153999997, 4.637295, 4.637295 ], [ 2.3186475, 2.3186475, 2.3186475 ], [ 6.9559425, 6.9559425, 6.9559425 ], [ 4.637295, 4.637295, 4.637295 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ge6OSSi2

A6B2CD

[ "Ge", "O", "S", "Si" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 32, 32, 32, 32, 32, 32, 14, 14, 16, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4177" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4967477155184912550296730

4967477155184912550296730701240791425263652351504152922945286583404130889430382430564881577988242530193859315512476307194193319224730072733388844776105543

2025-04-16T20:03:53

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.773793

null

CO_1664562870960500572307136

1664562870960500572307136237534017134131904825408278801318948120412288043150765152870231323555323191877942582523433662610025142901965640727853667364358513

3052714855634768306048670387307802680116403558808689888573545032562587148758002968118903764070963372029171328582909983014928809168402798130240749348363654

[ [ 0, 4.877795, 4.877795 ], [ 4.877795, 0, 4.877795 ], [ 4.877795, 4.877795, 0 ] ]

[ [ 2.4388975, 2.4388975, 2.4388975 ], [ 7.3166925, 7.3166925, 7.3166925 ], [ 4.877795, 4.877795, 4.877795 ], [ 0, 0, 0 ], [ 7.2287946341, 4.877795, 4.877795 ], [ 4.877795, 2.5267953659, 4.877795 ], [ 4.877795, 7.2287946341, 4.877795 ], [ 4.877795, 4.877795, 7.2287946341 ], [ 4.877795, 4.877795, 2.5267953659 ], [ 2.5267953659, 4.877795, 4.877795 ] ]

[ true, true, true ]

AsP6Sb2Sn

A6B2CD

[ "As", "P", "Sb", "Sn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 51, 51, 33, 50, 15, 15, 15, 15, 15, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6645" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4967968792155705432423576

4967968792155705432423576637892217780109706827417428378123874318654596806316870588670261401610117537955180056619926281244537441676796964323597092247744657

2025-04-16T19:01:02

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.474613

null

CO_4620518558977650121677244

4620518558977650121677244053580785913701605462365100264323481024369499586457863376800145779020137328492600850765252310681307853371630699818296354660306513

11861281449428298634544662081053168152790892266428240238984914853417508063408354984794202708133791569273097123001265298770470678078004931048537614483996113

[ [ 0, 4.56289, 4.56289 ], [ 4.56289, 0, 4.56289 ], [ 4.56289, 4.56289, 0 ] ]

[ [ 2.281445, 2.281445, 2.281445 ], [ 6.844335000000001, 6.844335000000001, 6.844335000000001 ], [ 0, 0, 0 ], [ 6.8889600642, 4.56289, 4.56289 ], [ 4.56289, 2.2368199358000003, 4.56289 ], [ 4.56289, 6.8889600642, 4.56289 ], [ 4.56289, 4.56289, 6.8889600642 ], [ 4.56289, 4.56289, 2.2368199358000003 ], [ 2.2368199358000003, 4.56289, 4.56289 ], [ 4.56289, 4.56289, 4.56289 ] ]

[ true, true, true ]

AlGe2S6Si

A6B2CD

[ "Al", "Ge", "S", "Si" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 32, 32, 14, 16, 16, 16, 16, 16, 16, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4144" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4967768740143725003399451

4967768740143725003399451817774445451529233925047968520254369551289442674047558461054348105912280490767515508318109592259109628461914538932039315774739537

2025-04-16T15:40:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.676119

null

CO_1106917955267083081217567

11069179552670830812175676952615630454332522705720250769292449185948323353891435162935273168931900561863491391580228445246441451990224037465821561167114072

9662928864552436053905653729337220560753920069157956710026870848390729927871101083226581645670841896032535385375446023224471715900860784688605432505891456

[ [ 0, 4.14453, 4.14453 ], [ 4.14453, 0, 4.14453 ], [ 4.14453, 4.14453, 0 ] ]

[ [ 4.14453, 4.14453, 4.14453 ], [ 2.072265, 2.072265, 2.072265 ], [ 6.216794999999999, 6.216794999999999, 6.216794999999999 ], [ 0, 0, 0 ], [ 6.040072240799999, 4.14453, 4.14453 ], [ 4.14453, 2.2489877592, 4.14453 ], [ 4.14453, 6.040072240799999, 4.14453 ], [ 4.14453, 4.14453, 6.040072240799999 ], [ 4.14453, 4.14453, 2.2489877592 ], [ 2.2489877592, 4.14453, 4.14453 ] ]

[ true, true, true ]

As2CaIO6

A6B2CD

[ "As", "Ca", "I", "O" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 53, 33, 33, 20, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2948" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4961243384788361112895161

4961243384788361112895161148743011204758169959760777753908277469894746496201109995763875269305192342593578694223991863306046873014597593937395945843353204

2025-04-17T17:35:57

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

22.088306

null

CO_1109724991774186437201033

11097249917741864372010331176492510052342953657893213057199573098291232925901305317276631931116220792329157756171000663535490734396990139308286953943207380

8541820611995547782049810486777365843538520690485301615203212166268213174661164137609075701628441851628971428267492731345162085259405818333890404214446813

[ [ 0, 3.768225, 3.768225 ], [ 3.768225, 0, 3.768225 ], [ 3.768225, 3.768225, 0 ] ]

[ [ 1.8841125, 1.8841125, 1.8841125 ], [ 5.6523375, 5.6523375, 5.6523375 ], [ 3.768225, 3.768225, 3.768225 ], [ 5.633873197500001, 3.768225, 3.768225 ], [ 3.7682250000000006, 1.9025768025, 3.768225 ], [ 3.768225, 5.633873197500001, 3.7682250000000006 ], [ 3.7682250000000006, 3.7682250000000006, 5.633873197500001 ], [ 3.768225, 3.768225, 1.9025768025 ], [ 1.9025768025, 3.7682250000000006, 3.7682250000000006 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6PSSb2

A6B2CD

[ "C", "P", "S", "Sb" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 51, 16, 6, 6, 6, 6, 6, 6, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1747" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4961930308512443593718914

4961930308512443593718914620187359863615009542997003745001888093960059661502240730756537711401981088936062131074326928549871082098736374353613880763829056

2025-04-17T18:48:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.703451

null

CO_5364490046988077427829492

536449004698807742782949269334923130369362827012479646722534042881344622038541057551555787526635231832085090481822488441023847385013965480079356945834155

6230042828035741315899371534994923318317100643397129485302712338709883829016387178790137650998803376428274384267676108328004140346118687137826811575732969

[ [ 0, 5.60256, 5.60256 ], [ 5.60256, 0, 5.60256 ], [ 5.60256, 5.60256, 0 ] ]

[ [ 8.6891223552, 5.60256, 5.60256 ], [ 5.60256, 2.5159976448, 5.60256 ], [ 5.60256, 8.6891223552, 5.60256 ], [ 5.60256, 5.60256, 8.6891223552 ], [ 5.60256, 5.60256, 2.5159976448 ], [ 2.5159976448, 5.60256, 5.60256 ], [ 5.60256, 5.60256, 5.60256 ], [ 2.80128, 2.80128, 2.80128 ], [ 8.40384, 8.40384, 8.40384 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ca2Mg6SiSr

A6B2CD

[ "Ca", "Mg", "Si", "Sr" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 12, 12, 12, 12, 12, 12, 38, 20, 20, 14 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3725" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4970236676718829555827105

4970236676718829555827105096981582231899340413874446142053174115596508006677746148158706543780107219282495729756206798062866899069950353332483229765532880

2025-04-16T21:13:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.204206

null

CO_2082945803668579585637198

2082945803668579585637198145741991246018797866879164338093767852921505360847456201320364148110691681280131100622164491477403634586693641597159045220446448

2677117283716509255451890723401860499004458481040957196796464575322326900810190725968887239429985370606385272124114336381177201164818914023053505262610531

[ [ 0, 4.72738, 4.72738 ], [ 4.72738, 0, 4.72738 ], [ 4.72738, 4.72738, 0 ] ]

[ [ 7.1048739496, 4.72738, 4.72738 ], [ 4.72738, 2.3498860504000003, 4.72738 ], [ 4.72738, 7.1048739496, 4.72738 ], [ 4.72738, 4.72738, 7.1048739496 ], [ 4.72738, 4.72738, 2.3498860504000003 ], [ 2.3498860504000003, 4.72738, 4.72738 ], [ 0, 0, 0 ], [ 2.36369, 2.36369, 2.36369 ], [ 7.09107, 7.09107, 7.09107 ], [ 4.72738, 4.72738, 4.72738 ] ]

[ true, true, true ]

GaGeS6Sn2

A6B2CD

[ "Ga", "Ge", "S", "Sn" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 16, 16, 16, 16, 16, 16, 32, 50, 50, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8277" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4972944659908470550307545

4972944659908470550307545911009684563660924207382520721116512249031603708575356717876971817304383558586019448818093660649592624329512032324112141357750747

2025-04-16T20:18:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.657644

null

CO_2485051507243877238898618

2485051507243877238898618631078247040216325882876888997889444105529598733837128375091016659157631997237190268653092587340733721433275368736495096320790325

6488310833185305612784853947887879139894853456598713653073447148144273274119635145690349442393327431168406492812923522782314376399712142186942013470420510

[ [ 0, 3.91084, 3.91084 ], [ 3.91084, 0, 3.91084 ], [ 3.91084, 3.91084, 0 ] ]

[ [ 5.621519632799999, 3.9108399999999994, 3.9108399999999994 ], [ 3.9108399999999994, 2.2001603671999996, 3.9108399999999994 ], [ 3.9108399999999994, 5.621519632799999, 3.9108399999999994 ], [ 3.9108399999999994, 3.9108399999999994, 5.621519632799999 ], [ 3.9108399999999994, 3.9108399999999994, 2.2001603671999996 ], [ 2.2001603671999996, 3.9108399999999994, 3.9108399999999994 ], [ 0, 0, 0 ], [ 3.91084, 3.91084, 3.91084 ], [ 1.95542, 1.95542, 1.95542 ], [ 5.86626, 5.86626, 5.86626 ] ]

[ true, true, true ]

H6AlCl2He

AlCl2H6He

A6B2CD

[ "Al", "Cl", "H", "He" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 1, 1, 1, 1, 1, 1, 2, 13, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6862" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4975333504028827559203560

4975333504028827559203560990545556135554352230473752147517773513238695215270173617158305689204680364151067728778511300451624768469939112528339602997811124

2025-04-16T18:56:42

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.192086

null

CO_9529361274962941457505876

9529361274962941457505876443754173622006007090037611666647357690199727198754853594998435061923633597099128984621551531633873582092320201376572217143308714

10079346917677790304094599724000033236522255950948470888241988701520626574156893681027903466989714875650979519788951589497215312086532085815892238482469696

[ [ 0, 5.040405, 5.040405 ], [ 5.040405, 0, 5.040405 ], [ 5.040405, 5.040405, 0 ] ]

[ [ 0, 0, 0 ], [ 7.44971859, 5.040405, 5.040405 ], [ 5.040405, 2.63109141, 5.040405 ], [ 5.040405, 7.44971859, 5.040405 ], [ 5.040405, 5.040405, 7.44971859 ], [ 5.040405, 5.040405, 2.63109141 ], [ 2.63109141, 5.040405, 5.040405 ], [ 5.040405, 5.040405, 5.040405 ], [ 2.5202025, 2.5202025, 2.5202025 ], [ 7.5606075, 7.5606075, 7.5606075 ] ]

[ true, true, true ]

As6GaP2Sb

A6B2CD

[ "As", "Ga", "P", "Sb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 51, 33, 33, 33, 33, 33, 33, 31, 15, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2875" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4975168440260981308112638

4975168440260981308112638747810821552649397371717453395322347293700468984253669717873765963012935645311886789581143486250584175655075311066079908402337968

2025-04-16T16:50:24

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.874412

null

CO_7149974095304109971898820

7149974095304109971898820829305124657742455797425587710629704536349026523330967614930575710865860032381681781612884638044788700418034238631413937375743247

4245259213543456042043696955102979853099585849418130855266506924248913203138579853065256330370891941250526987734105244965402310111820221846247988799781691

[ [ 0, 4.890265, 4.890265 ], [ 4.890265, 0, 4.890265 ], [ 4.890265, 4.890265, 0 ] ]

[ [ 4.890265, 4.890265, 4.890265 ], [ 2.4451325, 2.4451325, 2.4451325 ], [ 7.335397500000001, 7.335397500000001, 7.335397500000001 ], [ 0, 0, 0 ], [ 7.094111824900001, 4.890265, 4.890265 ], [ 4.890265, 2.6864181751000005, 4.890265 ], [ 4.890265, 7.094111824900001, 4.890265 ], [ 4.890265, 4.890265, 7.094111824900001 ], [ 4.890265, 4.890265, 2.6864181751000005 ], [ 2.6864181751000005, 4.890265, 4.890265 ] ]

[ true, true, true ]

Ga6OS2Sn

A6B2CD

[ "Ga", "O", "S", "Sn" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 8, 16, 16, 50, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6205" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4971008626337520370390583

4971008626337520370390583160730620256273161874170664145021839053160658854332644155280010389353948024639587349182251469387493290512029754444872537627221374

2025-04-16T18:45:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.773155

null

CO_2586723699074375821815675

2586723699074375821815675011863327693215431431843256968462724027581640302716852102914338779597298405279113312593285915665721467034461711856851310943706233

3546162181597628745673422397396525624010996640532919298178537268327504795410540454111500691137174201426591218536748024987708925681873923943665937557837843

[ [ 0, 5.89077, 5.89077 ], [ 5.89077, 0, 5.89077 ], [ 5.89077, 5.89077, 0 ] ]

[ [ 2.945385, 2.945385, 2.945385 ], [ 8.836155, 8.836155, 8.836155 ], [ 5.89077, 5.89077, 5.89077 ], [ 0, 0, 0 ], [ 8.734480309799999, 5.89077, 5.89077 ], [ 5.89077, 3.0470596902000002, 5.89077 ], [ 5.89077, 8.734480309799999, 5.89077 ], [ 5.89077, 5.89077, 8.734480309799999 ], [ 5.89077, 5.89077, 3.0470596902000002 ], [ 3.0470596902000002, 5.89077, 5.89077 ] ]

[ true, true, true ]

BiCl2InSn6

A6B2CD

[ "Bi", "Cl", "In", "Sn" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 17, 17, 49, 83, 50, 50, 50, 50, 50, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6926" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4971216416601797975666536

4971216416601797975666536182951746839761150569143327593525352649009320596206681898175860323955920500194034343124126101153537378176380848319438472578934647

2025-04-16T17:08:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.957094

null

CO_3495895583442557669983240

3495895583442557669983240439545426368144516790197170759606805348883709123330824808068046221751977308939216843686768179619124453860894908399477122923429000

10339894317369393168304005809890177257190847512112242420680326283384902388818106043181490579565319304460508240567739945387643963486259572597408163672467239

[ [ 0, 5.335625, 5.335625 ], [ 5.335625, 0, 5.335625 ], [ 5.335625, 5.335625, 0 ] ]

[ [ 8.02776795, 5.335625, 5.335625 ], [ 5.335624999999999, 2.6434820500000002, 5.335625 ], [ 5.335625, 8.02776795, 5.335624999999999 ], [ 5.335624999999999, 5.335624999999999, 8.02776795 ], [ 5.335625, 5.335625, 2.6434820500000002 ], [ 2.6434820500000002, 5.335624999999999, 5.335624999999999 ], [ 5.335625, 5.335625, 5.335625 ], [ 2.6678125, 2.6678125, 2.6678125 ], [ 8.0034375, 8.0034375, 8.0034375 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlGeSb6Sn2

A6B2CD

[ "Al", "Ge", "Sb", "Sn" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 51, 51, 51, 51, 51, 51, 32, 50, 50, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8862" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4971614457055424633102393

4971614457055424633102393957886689821306388543459989109700845018848782490621216103454313457391227722137224418263974320794499555234906159270147757721771356

2025-04-16T18:33:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.357262

null

CO_1282985951836768029902769

128298595183676802990276903455686244790545730568407652010946655020750303616468668585164114452605754631190613692617216525942982197082383919144346471425569

11627948157207972941511262291142100451617170652736532662467648227973131898861446351725936221513747248669248770367844167062625245876458545499064030105261812

[ [ 0, 4.7626, 4.7626 ], [ 4.7626, 0, 4.7626 ], [ 4.7626, 4.7626, 0 ] ]

[ [ 2.3813, 2.3813, 2.3813 ], [ 7.1439, 7.1439, 7.1439 ], [ 7.122563552, 4.7626, 4.7626 ], [ 4.7626, 2.402636448, 4.7626 ], [ 4.7626, 7.122563552, 4.7626 ], [ 4.7626, 4.7626, 7.122563552 ], [ 4.7626, 4.7626, 2.402636448 ], [ 2.402636448, 4.7626, 4.7626 ], [ 4.7626, 4.7626, 4.7626 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C2AlAs6S

AlAs6C2S

A6B2CD

[ "Al", "As", "C", "S" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 6, 6, 33, 33, 33, 33, 33, 33, 16, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5673" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4980156271250278304588743

4980156271250278304588743494964494633621326986482523146043216664528410661093951611142657952382911975633936580643872914870649342646895807915888462465355737

2025-04-16T22:04:30

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.094985

null

CO_9386947280088452312125086

9386947280088452312125086058864358718100514292171072147809405661252078190143300004125637961095768722804396614137795325870872748382094129582648026825502427

1131795166017840281000501138263747717785110102736404514062348916667829766129815501265780220848796024905994707258702306885100273523208177894791282730247085

[ [ 0, 5.19958, 5.19958 ], [ 5.19958, 0, 5.19958 ], [ 5.19958, 5.19958, 0 ] ]

[ [ 7.932167273199999, 5.19958, 5.19958 ], [ 5.199579999999999, 2.4669927268, 5.19958 ], [ 5.19958, 7.932167273199999, 5.199579999999999 ], [ 5.199579999999999, 5.199579999999999, 7.932167273199999 ], [ 5.19958, 5.19958, 2.4669927268 ], [ 2.4669927268, 5.199579999999999, 5.199579999999999 ], [ 2.59979, 2.59979, 2.59979 ], [ 7.79937, 7.79937, 7.79937 ], [ 0, 0, 0 ], [ 5.19958, 5.19958, 5.19958 ] ]

[ true, true, true ]

P6Si2TeXe

A6B2CD

[ "P", "Si", "Te", "Xe" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 15, 15, 15, 15, 15, 15, 14, 14, 52, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10429" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4980638075700511703313126

4980638075700511703313126128401003425700494891831057008899169992597068305169618704007154084773043730941901737443111934334521841768942258906483691028602414

2025-04-16T15:43:58

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.858009

null

CO_5951580290763896507670094

5951580290763896507670094360346391259409301310225585465690245339338841589786067772592282837641485131513856022577137208003949277330668797273445153210140154

4416883943767891906001514017270716613986141988333857126547343950760766886991163709291548008523987442925756652446160771139795139570915387751760407192560177

[ [ 0, 5.552485, 5.552485 ], [ 5.552485, 0, 5.552485 ], [ 5.552485, 5.552485, 0 ] ]

[ [ 5.552485, 5.552485, 5.552485 ], [ 8.4346689138, 5.552485, 5.552485 ], [ 5.552485, 2.6703010862, 5.552485 ], [ 5.552485, 8.4346689138, 5.552485 ], [ 5.552485, 5.552485, 8.4346689138 ], [ 5.552485, 5.552485, 2.6703010862 ], [ 2.6703010862, 5.552485, 5.552485 ], [ 2.7762425, 2.7762425, 2.7762425 ], [ 8.3287275, 8.3287275, 8.3287275 ], [ 0, 0, 0 ] ]

[ true, true, true ]

B2Ca6KrLi

A6B2CD

[ "B", "Ca", "Kr", "Li" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 36, 20, 20, 20, 20, 20, 20, 5, 5, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4842" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4980502130095841744147066

4980502130095841744147066063375851682591909358514871206045262022697953609950241645696438937626666891087939608745879933527179397180079878439127945291712497

2025-04-16T17:13:10

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.514513

null

CO_4610182392915228677424213

4610182392915228677424213603075479371505428648092215237454707760423054733917231159493782433556646398798518883874269828280867241457898672686846458533572631

5682728391647790927876967118956567114244322892895597959244620813177895311611735704833637619558394828172149449657500410694890878601539675681979449740620436

[ [ 0, 4.573005, 4.573005 ], [ 4.573005, 0, 4.573005 ], [ 4.573005, 4.573005, 0 ] ]

[ [ 4.573005, 4.573005, 4.573005 ], [ 6.789174683100001, 4.573005, 4.573005 ], [ 4.573005, 2.3568353169, 4.573005 ], [ 4.573005, 6.789174683100001, 4.573005 ], [ 4.573005, 4.573005, 6.789174683100001 ], [ 4.573005, 4.573005, 2.3568353169 ], [ 2.3568353169, 4.573005, 4.573005 ], [ 0, 0, 0 ], [ 2.2865025, 2.2865025, 2.2865025 ], [ 6.8595075, 6.8595075, 6.8595075 ] ]

[ true, true, true ]

GaN2SSi6

A6B2CD

[ "Ga", "N", "S", "Si" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 16, 14, 14, 14, 14, 14, 14, 31, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2624" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4980348722103585212375921

4980348722103585212375921007536281223647343054386480041350636919257728183306533943946441335404726381085322413642597407103125723545646827787386459552772470

2025-04-16T20:52:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.496313

null

CO_1253773185329258981666453

12537731853292589816664534814205207236636867401255184118460090684551279834436297557866972818054290842542390063078501649145837024557363329138641208003698874

9998038180659225619092281875960786485756976520393691268974256532580886715913821470858169972375173472741933541842643963060593832409196205892624366952772871

[ [ 0, 6.535685, 6.535685 ], [ 6.535685, 0, 6.535685 ], [ 6.535685, 6.535685, 0 ] ]

[ [ 0, 0, 0 ], [ 6.535685, 6.535685, 6.535685 ], [ 3.2678425, 3.2678425, 3.2678425 ], [ 9.8035275, 9.8035275, 9.8035275 ], [ 9.7833975902, 6.535685, 6.535685 ], [ 6.535685, 3.2879724097999996, 6.535685 ], [ 6.535685, 9.7833975902, 6.535685 ], [ 6.535685, 6.535685, 9.7833975902 ], [ 6.535685, 6.535685, 3.2879724097999996 ], [ 3.2879724097999996, 6.535685, 6.535685 ] ]

[ true, true, true ]

NeP2SrXe6

A6B2CD

[ "Ne", "P", "Sr", "Xe" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 38, 10, 15, 15, 54, 54, 54, 54, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3048" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4980555939147055634559787

4980555939147055634559787858239051718759619386972633674829471815454569970415225023948115911473590671362490771144039137527727507177791280322927439395293541

2025-04-16T18:14:38

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.410067

null

CO_5601295330989138289166713

5601295330989138289166713245220769989926765036394416644183312000629572776019332778039072600676368837374547597727829338366177293715400173116775633490058055

280447776885251635500335027732810532319929710917411641504703817523388124148438970148578883887772541915210108844461510842973090269674290212235228308818262

[ [ 0, 4.63726, 4.63726 ], [ 4.63726, 0, 4.63726 ], [ 4.63726, 4.63726, 0 ] ]

[ [ 0, 0, 0 ], [ 2.31863, 2.31863, 2.31863 ], [ 6.95589, 6.95589, 6.95589 ], [ 7.0156179088, 4.63726, 4.63726 ], [ 4.63726, 2.2589020912, 4.63726 ], [ 4.63726, 7.0156179088, 4.63726 ], [ 4.63726, 4.63726, 7.0156179088 ], [ 4.63726, 4.63726, 2.2589020912 ], [ 2.2589020912, 4.63726, 4.63726 ], [ 4.63726, 4.63726, 4.63726 ] ]

[ true, true, true ]

AlGe2PSi6

A6B2CD

[ "Al", "Ge", "P", "Si" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 15, 32, 32, 14, 14, 14, 14, 14, 14, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_10246" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007380956914847239460657

10073809569148472394606574275743183894878255092353136591197815812212968111923794222862304915716764722850668675904538336973150712637355592021952012367147605

2025-04-16T20:32:45

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.349591

null

CO_9809225569050313402441111

9809225569050313402441111097079501113967120440987085057192729140543154899951148741240968414429527886625889112890762738139587377004803514357773668827204718

13202514086545159106942499315021688266167760468213730620202981727112337579726804233033113509043860665926542554289925878021165634621969650612170591467646291

[ [ 0, 4.2186, 4.2186 ], [ 4.2186, 0, 4.2186 ], [ 4.2186, 4.2186, 0 ] ]

[ [ 2.1093, 2.1093, 2.1093 ], [ 6.3279000000000005, 6.3279000000000005, 6.3279000000000005 ], [ 6.804348684000001, 4.2186, 4.2186 ], [ 4.2186, 1.6328513160000002, 4.2186 ], [ 4.2186, 6.804348684000001, 4.2186 ], [ 4.2186, 4.2186, 6.804348684000001 ], [ 4.2186, 4.2186, 1.6328513160000002 ], [ 1.6328513160000002, 4.2186, 4.2186 ], [ 4.2186, 4.2186, 4.2186 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Be6BrNPb2

A6B2CD

[ "Be", "Br", "N", "Pb" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 82, 82, 4, 4, 4, 4, 4, 4, 35, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6505" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007537328394940843546528

10075373283949408435465288400872340903404955690881831092052085394856687989584633169169750862378380579211955976916359405146144419558580627046070767056930808

2025-04-16T17:39:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.842643

null

CO_1081910122617037914388473

10819101226170379143884730222901295056463736120214455678968145826153125358052193624611210584792100055066428569624972492805218655630330319062812765447257411

360290592884274885401803630713684747130580551393503309376547139733510459396485919025711448747314103653975840023890749336297681027447761023155775845368847

[ [ 0, 4.73841, 4.73841 ], [ 4.73841, 0, 4.73841 ], [ 4.73841, 4.73841, 0 ] ]

[ [ 0, 0, 0 ], [ 6.866429931, 4.73841, 4.73841 ], [ 4.73841, 2.6103900689999997, 4.73841 ], [ 4.73841, 6.866429931, 4.73841 ], [ 4.73841, 4.73841, 6.866429931 ], [ 4.73841, 4.73841, 2.6103900689999997 ], [ 2.6103900689999997, 4.73841, 4.73841 ], [ 2.369205, 2.369205, 2.369205 ], [ 7.107615, 7.107615, 7.107615 ], [ 4.73841, 4.73841, 4.73841 ] ]

[ true, true, true ]

AsGa2Ge6N

A6B2CD

[ "As", "Ga", "Ge", "N" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 33, 32, 32, 32, 32, 32, 32, 31, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5626" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007575032943996989092980

10075750329439969890929809503925265861914227880127013070742632678774220692175377654828295334773792933802515984754329942169262174787504815791660534844562949

2025-04-16T18:42:23

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.157789

null

CO_1000529602029360551479121

10005296020293605514791217090272545281606281224990827709762797394198276896422653662962668579112963571193689443373706279049121401454902400060420349048913985

5476216446234741448584666268319656381862369932604665710727148897069139189994295912919236875092241824992394471277241201723581651996009986336482224750984752

[ [ 0, 6.428185, 6.428185 ], [ 6.428185, 0, 6.428185 ], [ 6.428185, 6.428185, 0 ] ]

[ [ 3.2140925, 3.2140925, 3.2140925 ], [ 9.6422775, 9.6422775, 9.6422775 ], [ 0, 0, 0 ], [ 6.428185, 6.428185, 6.428185 ], [ 9.7041166397, 6.428185, 6.428185 ], [ 6.428185, 3.1522533603, 6.428185 ], [ 6.428185, 9.7041166397, 6.428185 ], [ 6.428185, 6.428185, 9.7041166397 ], [ 6.428185, 6.428185, 3.1522533603 ], [ 3.1522533603, 6.428185, 6.428185 ] ]

[ true, true, true ]

CaI2NeXe6

A6B2CD

[ "Ca", "I", "Ne", "Xe" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 53, 53, 20, 10, 54, 54, 54, 54, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4535" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007676583599768662361320

10076765835997686623613203910999584930084455679134140872091711575502957271298971801899114112688529021098534419052627078891137776966411998117910636525400967

2025-04-16T16:54:28

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.774714

null

CO_1244455373271313236129764

12444553732713132361297648071908637252684269230867645124367929175890055088458799804720932361018268506134148369675104514209463218185814467738808993556965346

4275177032765132311499317747696452017126966625722245608829817078715558898615203844850397461065929204209412067436984575082645054159919724469728756444943357

[ [ 0, 4.5535, 4.5535 ], [ 4.5535, 0, 4.5535 ], [ 4.5535, 4.5535, 0 ] ]

[ [ 6.884072369999999, 4.5535, 4.5535 ], [ 4.5535, 2.22292763, 4.5535 ], [ 4.5535, 6.884072369999999, 4.5535 ], [ 4.5535, 4.5535, 6.884072369999999 ], [ 4.5535, 4.5535, 2.22292763 ], [ 2.22292763, 4.5535, 4.5535 ], [ 0, 0, 0 ], [ 2.27675, 2.27675, 2.27675 ], [ 6.8302499999999995, 6.8302499999999995, 6.8302499999999995 ], [ 4.5535, 4.5535, 4.5535 ] ]

[ true, true, true ]

AlO2S6Si

A6B2CD

[ "Al", "O", "S", "Si" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 16, 16, 16, 16, 16, 16, 14, 8, 8, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2438" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007616177704031171695560

10076161777040311716955608182580880452442460786713852151410008065079768792672141748106353225857677231536507604851040695348363728987153903850044023065515253

2025-04-16T21:28:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

27.967955

null

CO_1126989310721908579372674

11269893107219085793726744278119643230699840770761093701666050025309108567540458440225794996141480979957549198520856025886817023908683671111952293800293297

7542673679453190851076588586177923741032793269799359052047425816457155695015173978497731424049991840886397464276588277143319897613428259830117784213959580

[ [ 0, 5.09021, 5.09021 ], [ 5.09021, 0, 5.09021 ], [ 5.09021, 5.09021, 0 ] ]

[ [ 2.545105, 2.545105, 2.545105 ], [ 7.635315, 7.635315, 7.635315 ], [ 7.5484760174, 5.09021, 5.09021 ], [ 5.09021, 2.6319439825999997, 5.09021 ], [ 5.09021, 7.5484760174, 5.09021 ], [ 5.09021, 5.09021, 7.5484760174 ], [ 5.09021, 5.09021, 2.6319439825999997 ], [ 2.6319439825999997, 5.09021, 5.09021 ], [ 5.09021, 5.09021, 5.09021 ], [ 0, 0, 0 ] ]

[ true, true, true ]

FKr2N6Na

A6B2CD

[ "F", "Kr", "N", "Na" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 36, 36, 7, 7, 7, 7, 7, 7, 9, 11 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6778" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007692110533086844479910

10076921105330868444799102940475039328005467519386347213349878169414453831879494750313582834854330667531271552975032658789163030426751898342811484112642851

2025-04-16T18:54:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.371325

null

CO_1309327480500736332385862

13093274805007363323858621125140208416544052647417565273455177670650560369332004597117428948297620898109274189917954315617693509573055111881888030550132368

11748538355797309164679844885058489661798285964918302653683140856745106087033456769679780988864023386686425146710177938979948850111053793652437354319705

[ [ 0, 5.80815, 5.80815 ], [ 5.80815, 0, 5.80815 ], [ 5.80815, 5.80815, 0 ] ]

[ [ 5.80815, 5.80815, 5.80815 ], [ 0, 0, 0 ], [ 9.552199653, 5.80815, 5.80815 ], [ 5.80815, 2.064100347, 5.80815 ], [ 5.80815, 9.552199653, 5.80815 ], [ 5.80815, 5.80815, 9.552199653 ], [ 5.80815, 5.80815, 2.064100347 ], [ 2.064100347, 5.80815, 5.80815 ], [ 2.904075, 2.904075, 2.904075 ], [ 8.712225, 8.712225, 8.712225 ] ]

[ true, true, true ]

CCl6CsXe2

A6B2CD

[ "C", "Cl", "Cs", "Xe" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 55, 6, 17, 17, 17, 17, 17, 17, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10194" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007688692295414919406580

10076886922954149194065808696768224773036121970139169922182893861005672657634796389797909095700947906845918684227736575575807820936389173454004139714077288

2025-04-17T18:48:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.321465

null

CO_8141939123551671690719728

8141939123551671690719728187777083839065766654509913067448921023375000973156091116829559438360111536480648765142343595316202215527652966061176863886445127

5440026328418213818523989955131004517601361720246549385491674468519296968883469610489082763757905548982882342251933056096267657047741390059361168013213006

[ [ 0, 4.60635, 4.60635 ], [ 4.60635, 0, 4.60635 ], [ 4.60635, 4.60635, 0 ] ]

[ [ 6.813436539, 4.60635, 4.60635 ], [ 4.60635, 2.399263461, 4.60635 ], [ 4.60635, 6.813436539, 4.60635 ], [ 4.60635, 4.60635, 6.813436539 ], [ 4.60635, 4.60635, 2.399263461 ], [ 2.399263461, 4.60635, 4.60635 ], [ 0, 0, 0 ], [ 4.60635, 4.60635, 4.60635 ], [ 2.303175, 2.303175, 2.303175 ], [ 6.909525, 6.909525, 6.909525 ] ]

[ true, true, true ]

AsO2P6S

A6B2CD

[ "As", "O", "P", "S" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 15, 15, 15, 15, 15, 15, 33, 16, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3764" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007713324990932488923423

10077133249909324889234232662096187358614744597827381954818902268821816905602827951305853422465885058474085014894297875430900310471179374231512951522357327

2025-04-16T15:43:19

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.595849

null

CO_1271800704632681019897871

12718007046326810198978716367013799630791193929688320960105168507780678253314235038800394593652191800379043930896347839504657365721895125787037627977365451

11345171390516480894728003235770504893391294568113334883451267475547248633931702515540836133023927828168151707919881309180433455832371451098986160598818519

[ [ 0, 3.595845, 3.595845 ], [ 3.595845, 0, 3.595845 ], [ 3.595845, 3.595845, 0 ] ]

[ [ 0, 0, 0 ], [ 1.7979225, 1.7979225, 1.7979225 ], [ 5.3937675, 5.3937675, 5.3937675 ], [ 3.595845, 3.595845, 3.595845 ], [ 5.4366299724000005, 3.595845, 3.595845 ], [ 3.595845, 1.7550600276000001, 3.595845 ], [ 3.595845, 5.4366299724000005, 3.595845 ], [ 3.595845, 3.595845, 5.4366299724000005 ], [ 3.595845, 3.595845, 1.7550600276000001 ], [ 1.7550600276000001, 3.595845, 3.595845 ] ]

[ true, true, true ]

As2N6PSi

A6B2CD

[ "As", "N", "P", "Si" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 15, 33, 33, 14, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_362" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007882571134721605040865

10078825711347216050408659640490608895933601981213101379071239358500974030194938609115411390192642891439996393443111589626139909235827251753391151317797432

2025-04-17T18:48:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.95649

null

CO_9757103373105313844878481

9757103373105313844878481799584568321584999632088684547256987594392402437795002631734090037234814556135259737227007211182125846374258481071415925139785020

11860599614685377674086163345855870357705739814837357938726649420489784718480347787610665226694517797448856592246350487813143991564242848768720101867899572

[ [ 0, 3.674515, 3.674515 ], [ 3.674515, 0, 3.674515 ], [ 3.674515, 3.674515, 0 ] ]

[ [ 0, 0, 0 ], [ 1.8372575, 1.8372575, 1.8372575 ], [ 5.5117725, 5.5117725, 5.5117725 ], [ 3.674515, 3.674515, 3.674515 ], [ 5.6165696678, 3.6745150000000004, 3.6745150000000004 ], [ 3.674515, 1.7324603322, 3.6745150000000004 ], [ 3.6745150000000004, 5.6165696678, 3.674515 ], [ 3.674515, 3.674515, 5.6165696678 ], [ 3.6745150000000004, 3.6745150000000004, 1.7324603322 ], [ 1.7324603322, 3.674515, 3.674515 ] ]

[ true, true, true ]

AlAs2N6P

A6B2CD

[ "Al", "As", "N", "P" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 15, 33, 33, 13, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1550" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007834799229797227230717

10078347992297972272307178361370275928678499959990871299807787504542504148401330697156908160959218705757462110043079495785340254368600666860461423913184840

2025-04-16T16:54:17

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.550406

null

CO_1273955681200314697958078

12739556812003146979580788539812028084986743325197532066689381287204549214597043218141683913046267347328036037874506281476704001715276910508029992691038352

6923968029812387450978909841016531804066034933769797013216662366630676358466257956914243653731137217208686473149055113751608158653428714827632897872893195

[ [ 0, 4.794385, 4.794385 ], [ 4.794385, 0, 4.794385 ], [ 4.794385, 4.794385, 0 ] ]

[ [ 4.794385, 4.794385, 4.794385 ], [ 2.3971925, 2.3971925, 2.3971925 ], [ 7.1915775, 7.1915775, 7.1915775 ], [ 7.2864104353, 4.794385, 4.794385 ], [ 4.794385, 2.3023595647, 4.794385 ], [ 4.794385, 7.2864104353, 4.794385 ], [ 4.794385, 4.794385, 7.2864104353 ], [ 4.794385, 4.794385, 2.3023595647 ], [ 2.3023595647, 4.794385, 4.794385 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlAs2S6Sb

A6B2CD

[ "Al", "As", "S", "Sb" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 33, 33, 16, 16, 16, 16, 16, 16, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5432" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007828312410999118284425

10078283124109991182844256135798740091942124840047403108004686664076167261540502056859276141406307105757457404161815986455530029696142533197834615658936578

2025-04-16T19:49:36

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.839362

null

CO_1162959722996027952340510

11629597229960279523405103099985099718895227217700479368982689014973668764259294652320092044246807001675960634148159036195952156115084175105893549721644955

12308457326043820371016667957952705428359375308357062630948129142759696889701307972002957827156331465334801207962610704735782068340145269733591163028143098

[ [ 0, 8.12721, 8.12721 ], [ 8.12721, 0, 8.12721 ], [ 8.12721, 8.12721, 0 ] ]

[ [ 0, 0, 0 ], [ 12.096539364, 8.12721, 8.12721 ], [ 8.12721, 4.157880636000001, 8.12721 ], [ 8.12721, 12.096539364, 8.12721 ], [ 8.12721, 8.12721, 12.096539364 ], [ 8.12721, 8.12721, 4.157880636000001 ], [ 4.157880636000001, 8.12721, 8.12721 ], [ 4.063605, 4.063605, 4.063605 ], [ 12.190815, 12.190815, 12.190815 ], [ 8.12721, 8.12721, 8.12721 ] ]

[ true, true, true ]

Ar2K6KrRb

A6B2CD

[ "Ar", "K", "Kr", "Rb" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 36, 19, 19, 19, 19, 19, 19, 18, 18, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_783" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008037453260872157683747

1008037453260872157683747008392528304127962470696654951533506181082700000355547086809578297605740909494166544236319546131290292200663460641003685303125162

2025-04-17T18:26:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

28.465315

null

CO_1151426113590344884573767

11514261135903448845737677123282149429616531595188361315757672135539601473777795315539416305204433250908045032913563808515757601514379660212080253918298093

11921433115202264977767297539864404380707635004505531006950571913351832934161332949073230795656514277351537898026614215461405530630423947734688228894266037

[ [ 0, 4.274625, 4.274625 ], [ 4.274625, 0, 4.274625 ], [ 4.274625, 4.274625, 0 ] ]

[ [ 0, 0, 0 ], [ 6.437585250000001, 4.274625, 4.274625 ], [ 4.274625, 2.11166475, 4.274625 ], [ 4.274625, 6.437585250000001, 4.274625 ], [ 4.274625, 4.274625, 6.437585250000001 ], [ 4.274625, 4.274625, 2.11166475 ], [ 2.11166475, 4.274625, 4.274625 ], [ 4.274625, 4.274625, 4.274625 ], [ 2.1373125, 2.1373125, 2.1373125 ], [ 6.4119375000000005, 6.4119375000000005, 6.4119375000000005 ] ]

[ true, true, true ]

C6Al2SbSn

Al2C6SbSn

A6B2CD

[ "Al", "C", "Sb", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 6, 6, 6, 6, 6, 6, 50, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4204" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008043709848479276073932

10080437098484792760739326537325164035119369419546860842343201722187602043076482765524233441988608082392061643770137601663936799654947065936844408987536345

2025-04-16T16:08:10

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.898243

null

CO_1216792802864394864448535

12167928028643948644485357571866832943075251715585638679083135282816187894151262716110598300680093152757116863302972853199310076573268000181872150333873597

12953151743570153294868338958251908324513115950578041952137693786508140073831938424387625291975929532548829117022451715785460435542988797315383477974392625

[ [ 0, 7.47515, 7.47515 ], [ 7.47515, 0, 7.47515 ], [ 7.47515, 7.47515, 0 ] ]

[ [ 7.47515, 7.47515, 7.47515 ], [ 0, 0, 0 ], [ 11.400351265, 7.47515, 7.47515 ], [ 7.475149999999999, 3.549948735, 7.47515 ], [ 7.47515, 11.400351265, 7.475149999999999 ], [ 7.475149999999999, 7.475149999999999, 11.400351265 ], [ 7.47515, 7.47515, 3.549948735 ], [ 3.549948735, 7.475149999999999, 7.475149999999999 ], [ 3.737575, 3.737575, 3.737575 ], [ 11.212725, 11.212725, 11.212725 ] ]

[ true, true, true ]

ArHe2Rb6Sn

A6B2CD

[ "Ar", "He", "Rb", "Sn" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 18, 50, 37, 37, 37, 37, 37, 37, 2, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8743" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007960296098490093396319

10079602960984900933963199081520035678819204189844142194434865579217139779472942504207169712771790192209467164099778424733987102568977794726131107419577551

2025-04-16T16:20:59

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.178901

null

CO_8698339711482477876515331

8698339711482477876515331721363098437312304368040735469335377820942543239355606619455418002833471902620980586797766585940765604965702431774447391228798504

3918897639354071225169601032249310391971887698224942309327090728703191355339965337779773008866025394963736838925847171222372970073963556321516898573188187

[ [ 0, 4.82689, 4.82689 ], [ 4.82689, 0, 4.82689 ], [ 4.82689, 4.82689, 0 ] ]

[ [ 7.170924321799999, 4.82689, 4.82689 ], [ 4.82689, 2.4828556781999995, 4.82689 ], [ 4.82689, 7.170924321799999, 4.82689 ], [ 4.82689, 4.82689, 7.170924321799999 ], [ 4.82689, 4.82689, 2.4828556781999995 ], [ 2.4828556781999995, 4.82689, 4.82689 ], [ 4.82689, 4.82689, 4.82689 ], [ 2.413445, 2.413445, 2.413445 ], [ 7.240335, 7.240335, 7.240335 ], [ 0, 0, 0 ] ]

[ true, true, true ]

GeS6Si2Sn

A6B2CD

[ "Ge", "S", "Si", "Sn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 16, 16, 16, 16, 16, 16, 32, 14, 14, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5452" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007967397733468684672061

10079673977334686846720615162218927803861368559246394224617022929872387794203588582119619100095194409393827979422845709413523585756116020921650607799518751

2025-04-16T19:56:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.822094

null

CO_1703618390544480480735639

1703618390544480480735639818663493572666006326799935710432855703661300195534865629208677693063929355236543859900431525522238977261261543047793344354348115

822193523040048306415566559735121923065952854777282173660536190652459754505245423771959575454223879796208194258240565740213325493236636261180842708074009

[ [ 0, 4.71145, 4.71145 ], [ 4.71145, 0, 4.71145 ], [ 4.71145, 4.71145, 0 ] ]

[ [ 7.053794482000001, 4.71145, 4.71145 ], [ 4.71145, 2.369105518, 4.71145 ], [ 4.71145, 7.053794482000001, 4.71145 ], [ 4.71145, 4.71145, 7.053794482000001 ], [ 4.71145, 4.71145, 2.369105518 ], [ 2.369105518, 4.71145, 4.71145 ], [ 4.71145, 4.71145, 4.71145 ], [ 2.355725, 2.355725, 2.355725 ], [ 7.067175000000001, 7.067175000000001, 7.067175000000001 ], [ 0, 0, 0 ] ]

[ true, true, true ]

ClGeMg2P6

A6B2CD

[ "Cl", "Ge", "Mg", "P" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 15, 15, 15, 15, 15, 15, 32, 12, 12, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7835" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007994267120566655672722

100799426712056665567272206729088026611043188260575103293188579063843932571759354232619165973605063465236664849285079725576911162201967680039709318200861

2025-04-16T17:25:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.497351

null

CO_4551829759993071645382925

4551829759993071645382925584214772468617652040686764254665143773204134816407502939399724466648562288011462558423546520721416230103244401982722461861758031

12715027712615300789978144526287725352322591382174298774524128921325662376668031107470724205284191440426390301630375429489584375755689032193366723147659511

[ [ 0, 5.04466, 5.04466 ], [ 5.04466, 0, 5.04466 ], [ 5.04466, 5.04466, 0 ] ]

[ [ 6.960420081600001, 5.04466, 5.04466 ], [ 5.04466, 3.1288999184, 5.04466 ], [ 5.04466, 6.960420081600001, 5.04466 ], [ 5.04466, 5.04466, 6.960420081600001 ], [ 5.04466, 5.04466, 3.1288999184 ], [ 3.1288999184, 5.04466, 5.04466 ], [ 0, 0, 0 ], [ 2.52233, 2.52233, 2.52233 ], [ 7.5669900000000005, 7.5669900000000005, 7.5669900000000005 ], [ 5.04466, 5.04466, 5.04466 ] ]

[ true, true, true ]

ArBr2HeS6

A6B2CD

[ "Ar", "Br", "He", "S" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 16, 16, 16, 16, 16, 16, 18, 35, 35, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1919" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008180346116067279545135

10081803461160672795451357324064426506519439320507870168854773439877306198579175976706202979187176813846765679039791628230123459294508131075269674437140122

2025-04-16T18:16:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

16.171466

null

CO_1079785568202895572360153

1079785568202895572360153619727080587096105910404249319934050018300725878277823529805308188854850634207810935888993753173191709130983309775905132303238596

5497504799957828954239232332795158204087162675035520930777418556410978784533978611317578955070046584359842736384575674639303441120623136676453018414407316

[ [ 0, 4.88559, 4.88559 ], [ 4.88559, 0, 4.88559 ], [ 4.88559, 4.88559, 0 ] ]

[ [ 7.198526017799999, 4.88559, 4.88559 ], [ 4.88559, 2.5726539822, 4.88559 ], [ 4.88559, 7.198526017799999, 4.88559 ], [ 4.88559, 4.88559, 7.198526017799999 ], [ 4.88559, 4.88559, 2.5726539822 ], [ 2.5726539822, 4.88559, 4.88559 ], [ 4.88559, 4.88559, 4.88559 ], [ 0, 0, 0 ], [ 2.442795, 2.442795, 2.442795 ], [ 7.328384999999999, 7.328384999999999, 7.328384999999999 ] ]

[ true, true, true ]

AsO2P6Sn

A6B2CD

[ "As", "O", "P", "Sn" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 15, 15, 15, 15, 15, 15, 33, 50, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5524" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009131762302997983163505

10091317623029979831635053409826859103473405999163921096196636810056403866421030482051665025872232474275437267243590385832455656449566472800565969357118311

2025-04-16T21:51:00

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.914629

null

CO_1172730539990893834619914

11727305399908938346199149899713060597343950535009686133296994577026975087903906602482974153018686560487866445906786667832062401097358760340105124037588638

4812493823809643907528842244600974285869315160692240207500121546647804002817308296668923868515807090472073953246841113598749323531786232719665796929969459

[ [ 0, 5.10573, 5.10573 ], [ 5.10573, 0, 5.10573 ], [ 5.10573, 5.10573, 0 ] ]

[ [ 0, 0, 0 ], [ 8.149766226, 5.10573, 5.10573 ], [ 5.10573, 2.061693774, 5.10573 ], [ 5.10573, 8.149766226, 5.10573 ], [ 5.10573, 5.10573, 8.149766226 ], [ 5.10573, 5.10573, 2.061693774 ], [ 2.061693774, 5.10573, 5.10573 ], [ 2.552865, 2.552865, 2.552865 ], [ 7.658595, 7.658595, 7.658595 ], [ 5.10573, 5.10573, 5.10573 ] ]

[ true, true, true ]

As6NTe2Xe

A6B2CD

[ "As", "N", "Te", "Xe" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 7, 33, 33, 33, 33, 33, 33, 52, 52, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4424" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009146080099623600121731

10091460800996236001217312981038518728848648531176086989856459508535317892029978712253173686970274490329673413889512756151359871256434398298288628490475786

2025-04-16T17:07:04

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.732039

null

CO_2747983561907684044910128

2747983561907684044910128591684358708727445305013108754418383659273389802063524871818410937688704329804176852907041770942777883498595369212514869378385540

13078560898384339365634545932315489208481248923361687972816142978977842064303537427660696348863847562106796650103509459731339720995892442445393089994311287

[ [ 0, 4.73252, 4.73252 ], [ 4.73252, 0, 4.73252 ], [ 4.73252, 4.73252, 0 ] ]

[ [ 2.36626, 2.36626, 2.36626 ], [ 7.09878, 7.09878, 7.09878 ], [ 0, 0, 0 ], [ 4.73252, 4.73252, 4.73252 ], [ 6.7874748344, 4.73252, 4.73252 ], [ 4.73252, 2.6775651656, 4.73252 ], [ 4.73252, 6.7874748344, 4.73252 ], [ 4.73252, 4.73252, 6.7874748344 ], [ 4.73252, 4.73252, 2.6775651656 ], [ 2.6775651656, 4.73252, 4.73252 ] ]

[ true, true, true ]

Al6Ge2OSn

A6B2CD

[ "Al", "Ge", "O", "Sn" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 32, 32, 50, 8, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_25" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009145311164678126066954

1009145311164678126066954150871985151210578119588673902635458318174596773770264861999205312417073706159821529883665682946722383503919356007804673984535145

2025-04-16T17:49:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.897847

null

CO_1970335170338785525973001

1970335170338785525973001535798549865958731426164385375473880148568531464500401344197915631323244770239794263687153667653710862369117697118681873131998935

9870958448263224154290460896253221830752432569121679073522590062196555185225849903647013738183102057039457012316609841221218058317891570848405165844724064

[ [ 0, 4.741885, 4.741885 ], [ 4.741885, 0, 4.741885 ], [ 4.741885, 4.741885, 0 ] ]

[ [ 4.741885, 4.741885, 4.741885 ], [ 6.8920453344000006, 4.741885, 4.741885 ], [ 4.741885000000001, 2.5917246656, 4.741885 ], [ 4.741885, 6.8920453344000006, 4.741885000000001 ], [ 4.741885000000001, 4.741885000000001, 6.8920453344000006 ], [ 4.741885, 4.741885, 2.5917246656 ], [ 2.5917246656, 4.741885000000001, 4.741885000000001 ], [ 2.3709425, 2.3709425, 2.3709425 ], [ 7.1128275, 7.1128275, 7.1128275 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CAs6GaSn2

As6CGaSn2

A6B2CD

[ "As", "C", "Ga", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 6, 33, 33, 33, 33, 33, 33, 50, 50, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4809" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009166815815664359561265

10091668158156643595612652759944325473343168870826761630354879035431554112255555377561173199404390112645792504631646898723725333068978512817072797556751828

2025-04-16T21:13:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

14.351523

null

CO_3094354662059337670576753

3094354662059337670576753729788319602496739122704174384622372362017968814156431211872869738676648435578868514940126604487424765949597044923732088509525858

9623545434218065167747252211699539557905132363644907296567915208601278706694618927134966322474950414420262593007119225421057930362912401937775574483031824

[ [ 0, 4.33626, 4.33626 ], [ 4.33626, 0, 4.33626 ], [ 4.33626, 4.33626, 0 ] ]

[ [ 6.272486815200001, 4.33626, 4.33626 ], [ 4.33626, 2.4000331848, 4.33626 ], [ 4.33626, 6.272486815200001, 4.33626 ], [ 4.33626, 4.33626, 6.272486815200001 ], [ 4.33626, 4.33626, 2.4000331848 ], [ 2.4000331848, 4.33626, 4.33626 ], [ 2.16813, 2.16813, 2.16813 ], [ 6.504390000000001, 6.504390000000001, 6.504390000000001 ], [ 0, 0, 0 ], [ 4.33626, 4.33626, 4.33626 ] ]

[ true, true, true ]

GaNO2P6

A6B2CD

[ "Ga", "N", "O", "P" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 15, 15, 15, 15, 15, 15, 8, 8, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7108" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009390251186629669738177

10093902511866296697381775205621864403960666573913288342236435584600330931308175851380888456541478199726310139730284420594071068918804909069156032872967526

2025-04-16T21:27:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.055312

null

CO_5966424284154355171915844

5966424284154355171915844463707514586633033428319230061231865691771714478985645431616417527079694799352614663998377175434560311559719621070349569687252750

11871854373545004926502807160558446637213148874170666867298449338271794821549388701287540823353751391992364667951260812065717499606394900295494097924577903

[ [ 0, 4.77535, 4.77535 ], [ 4.77535, 0, 4.77535 ], [ 4.77535, 4.77535, 0 ] ]

[ [ 2.387675, 2.387675, 2.387675 ], [ 7.163025000000001, 7.163025000000001, 7.163025000000001 ], [ 7.159968776, 4.77535, 4.77535 ], [ 4.77535, 2.390731224, 4.77535 ], [ 4.77535, 7.159968776, 4.77535 ], [ 4.77535, 4.77535, 7.159968776 ], [ 4.77535, 4.77535, 2.390731224 ], [ 2.390731224, 4.77535, 4.77535 ], [ 0, 0, 0 ], [ 4.77535, 4.77535, 4.77535 ] ]

[ true, true, true ]

AlGaSb2Si6

A6B2CD

[ "Al", "Ga", "Sb", "Si" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 51, 51, 14, 14, 14, 14, 14, 14, 13, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4321" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009497741264962498217889

10094977412649624982178893187081535508164482906846816094825587323803998127258094570491363968334132210254723045255040005231010205380837066737371731229772643

2025-04-16T20:29:58

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.173254

null

CO_1138594666226636752471945

11385946662266367524719455715809769945179115421932238311132302334663386397667876788442901394132451784015430550941648854209037526046227178468048386732019005

695559793754457998224957790603717534495412710849294994298380217187471222133833203565195957358194221562593700561339060789598916405568166470134825383074743

[ [ 0, 4.80986, 4.80986 ], [ 4.80986, 0, 4.80986 ], [ 4.80986, 4.80986, 0 ] ]

[ [ 4.80986, 4.80986, 4.80986 ], [ 7.186123234399999, 4.80986, 4.80986 ], [ 4.80986, 2.4335967655999995, 4.80986 ], [ 4.80986, 7.186123234399999, 4.80986 ], [ 4.80986, 4.80986, 7.186123234399999 ], [ 4.80986, 4.80986, 2.4335967655999995 ], [ 2.4335967655999995, 4.80986, 4.80986 ], [ 0, 0, 0 ], [ 2.40493, 2.40493, 2.40493 ], [ 7.214789999999999, 7.214789999999999, 7.214789999999999 ] ]

[ true, true, true ]

Al2As6PS

A6B2CD

[ "Al", "As", "P", "S" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 15, 33, 33, 33, 33, 33, 33, 16, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_505" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009470808743864759968581

10094708087438647599685812304773455270237454142501039094271473460200558855226068284312024403958907988942329727150074096543140295279457308044815176881238907

2025-04-16T18:07:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

35.294278

null

CO_1019182013875628037606521

10191820138756280376065214726412680015502365693397309709724369251236268362489040144415330336361092349144504642064991294346368848064841044889282876059584642

4106198024025384627774143075258242078001478028222989944947814972813554261723058608528312443949198481973311199967015139238019424250618613453689279252254694

[ [ 0, 3.50816, 3.50816 ], [ 3.50816, 0, 3.50816 ], [ 3.50816, 3.50816, 0 ] ]

[ [ 3.50816, 3.50816, 3.50816 ], [ 5.2501719296, 3.50816, 3.50816 ], [ 3.5081599999999997, 1.7661480704, 3.50816 ], [ 3.50816, 5.2501719296, 3.5081599999999997 ], [ 3.5081599999999997, 3.5081599999999997, 5.2501719296 ], [ 3.50816, 3.50816, 1.7661480704 ], [ 1.7661480704, 3.5081599999999997, 3.5081599999999997 ], [ 1.75408, 1.75408, 1.75408 ], [ 5.26224, 5.26224, 5.26224 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6NO2S

A6B2CD

[ "C", "N", "O", "S" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 16, 6, 6, 6, 6, 6, 6, 8, 8, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7271" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009445447305690047473488

10094454473056900474734884561076902411476269509370234954065963503802824838050985399611794228920704956643147639790461294069792656547816029244426500902834607

2025-04-16T18:22:48

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.49395

null

CO_4215101732961079697167197

4215101732961079697167197622314039853717250677357804126443682245986940684483074790627529938360736512013088009215626420042822863118654231208307140109604945

9740289798882113179798741097408853751554755795738426945581175659070189148625496800655213128027082854467426802459167328808966064473910477105624838404356250

[ [ 0, 7.118025, 7.118025 ], [ 7.118025, 0, 7.118025 ], [ 7.118025, 7.118025, 0 ] ]

[ [ 0, 0, 0 ], [ 7.118025, 7.118025, 7.118025 ], [ 10.815127185000001, 7.118025, 7.118025 ], [ 7.118025000000001, 3.4209228150000004, 7.118025 ], [ 7.118025, 10.815127185000001, 7.118025000000001 ], [ 7.118025000000001, 7.118025000000001, 10.815127185000001 ], [ 7.118025, 7.118025, 3.4209228150000004 ], [ 3.4209228150000004, 7.118025000000001, 7.118025000000001 ], [ 3.5590125, 3.5590125, 3.5590125 ], [ 10.6770375, 10.6770375, 10.6770375 ] ]

[ true, true, true ]

BiRb6SeXe2

A6B2CD

[ "Bi", "Rb", "Se", "Xe" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 34, 83, 37, 37, 37, 37, 37, 37, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5683" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009640283996481650497277

10096402839964816504972778928632052249160358896286577298474993505591870637877493745029587015606551071737794798318940522435623567850954421586558392171493430

2025-04-16T18:43:44

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.681516

null

CO_1031677593453483110796120

10316775934534831107961202251710730845958519597664824746385305990608272907099202416260421875333967802470331889351722912293083682316555987758089075145334932

8874539361597886655500897439530766850904063925425067394466064337777108727983068791494937375293959741140777759727583472972787797064540259995688821354463418

[ [ 0, 4.87897, 4.87897 ], [ 4.87897, 0, 4.87897 ], [ 4.87897, 4.87897, 0 ] ]

[ [ 0, 0, 0 ], [ 7.2736660554, 4.87897, 4.87897 ], [ 4.87897, 2.4842739446, 4.87897 ], [ 4.87897, 7.2736660554, 4.87897 ], [ 4.87897, 4.87897, 7.2736660554 ], [ 4.87897, 4.87897, 2.4842739446 ], [ 2.4842739446, 4.87897, 4.87897 ], [ 2.439485, 2.439485, 2.439485 ], [ 7.318455, 7.318455, 7.318455 ], [ 4.87897, 4.87897, 4.87897 ] ]

[ true, true, true ]

GaS6SbSn2

A6B2CD

[ "Ga", "S", "Sb", "Sn" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 51, 16, 16, 16, 16, 16, 16, 50, 50, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2565" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009814022334791957047685

10098140223347919570476857556390079300188409077238920372838483047697558173836072189895140907377663587108992581768105872640855780609730421926946232706294609

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.157154

null

CO_7429760281509708197795270

7429760281509708197795270256620365527421579011292607211951590374496303594225142254892265750815522050619668186800332409615874017417218745682095547784224049

10897723336504441226044713282062178613956307638960318110239173130525514757857685236874441409369168022792770432817368895082371827514964031492327955241103479

[ [ 0, 5.743455, 5.743455 ], [ 5.743455, 0, 5.743455 ], [ 5.743455, 5.743455, 0 ] ]

[ [ 0, 0, 0 ], [ 5.743455, 5.743455, 5.743455 ], [ 7.7750299026, 5.743455, 5.743455 ], [ 5.743455, 3.7118800974, 5.743455 ], [ 5.743455, 7.7750299026, 5.743455 ], [ 5.743455, 5.743455, 7.7750299026 ], [ 5.743455, 5.743455, 3.7118800974 ], [ 3.7118800974, 5.743455, 5.743455 ], [ 2.8717275, 2.8717275, 2.8717275 ], [ 8.6151825, 8.6151825, 8.6151825 ] ]

[ true, true, true ]

BeISi6Xe2

A6B2CD

[ "Be", "I", "Si", "Xe" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 53, 4, 14, 14, 14, 14, 14, 14, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7775" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009853646290395107454845

10098536462903951074548458339387868435617451699303071821270030314226790913954661789411429515427638793263483257338930233759411310383336409377424107786413432

2025-04-16T21:37:17

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.494034

null

CO_1307038138425206206830325

13070381384252062068303254838752551777644806955351116201547998003669707511460647903609383850254604491690346850868815302112664733649559918542387067346441266

1897812356654770798199436012736943702645211157196591259369992502276219179946110991432020582364445871418879531976526920988278647992193421267060848188969278

[ [ 0, 5.022535, 5.022535 ], [ 5.022535, 0, 5.022535 ], [ 5.022535, 5.022535, 0 ] ]

[ [ 2.5112675, 2.5112675, 2.5112675 ], [ 7.5338025, 7.5338025, 7.5338025 ], [ 0, 0, 0 ], [ 5.022535, 5.022535, 5.022535 ], [ 7.628828862200001, 5.022535, 5.022535 ], [ 5.022535, 2.4162411378, 5.022535 ], [ 5.022535, 7.628828862200001, 5.022535 ], [ 5.022535, 5.022535, 7.628828862200001 ], [ 5.022535, 5.022535, 2.4162411378 ], [ 2.4162411378, 5.022535, 5.022535 ] ]

[ true, true, true ]

C2Al6AsSn

Al6AsC2Sn

A6B2CD

[ "Al", "As", "C", "Sn" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 6, 6, 33, 50, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8629" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009880053546763130598739

10098800535467631305987393157028476088553090841488041389785222445147781486802681336158267717928358427095922228340015044110442800162360279683111695306570003

2025-04-16T18:04:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.461228

null

CO_1209540588217565225941218

12095405882175652259412182882615630566015842066484384104182361120331280892651538434112739160297489981213982908097266312652086529228248450675404607972373560

6536203202237414231109477989167084564411752024154930686483276421231365537472502082023335326433085635364694232846427134529694966300528154243776592889742096

[ [ 0, 4.68339, 4.68339 ], [ 4.68339, 0, 4.68339 ], [ 4.68339, 4.68339, 0 ] ]

[ [ 0, 0, 0 ], [ 4.68339, 4.68339, 4.68339 ], [ 6.9191467181999995, 4.68339, 4.68339 ], [ 4.68339, 2.4476332818, 4.68339 ], [ 4.68339, 6.9191467181999995, 4.68339 ], [ 4.68339, 4.68339, 6.9191467181999995 ], [ 4.68339, 4.68339, 2.4476332818 ], [ 2.4476332818, 4.68339, 4.68339 ], [ 2.341695, 2.341695, 2.341695 ], [ 7.025085000000001, 7.025085000000001, 7.025085000000001 ] ]

[ true, true, true ]

AsN2S6Si

A6B2CD

[ "As", "N", "S", "Si" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 33, 14, 16, 16, 16, 16, 16, 16, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1618" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1009739569239519696422487

10097395692395196964224874870835388655812045535339985432886803547816564632568201671445912192248259687826899362642418687664487602978545749441686614137505534

2025-04-16T20:26:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.125166

null

CO_1337234182372622010755506

13372341823726220107555069522145286879181255791172054143199515460510979306411586509307439766524861737536983135831476888579892313217293902484216797143293745

12824124543119028196563417252038193891493712267803394693123509617953435376721841326555651518373676179024498922142538357484616655072448835833691304762334959

[ [ 0, 5.03847, 5.03847 ], [ 5.03847, 0, 5.03847 ], [ 5.03847, 5.03847, 0 ] ]

[ [ 0, 0, 0 ], [ 7.4454478884, 5.03847, 5.03847 ], [ 5.03847, 2.6314921116, 5.03847 ], [ 5.03847, 7.4454478884, 5.03847 ], [ 5.03847, 5.03847, 7.4454478884 ], [ 5.03847, 5.03847, 2.6314921116 ], [ 2.6314921116, 5.03847, 5.03847 ], [ 2.519235, 2.519235, 2.519235 ], [ 7.557705, 7.557705, 7.557705 ], [ 5.03847, 5.03847, 5.03847 ] ]

[ true, true, true ]

AlGe6SbSi2

A6B2CD

[ "Al", "Ge", "Sb", "Si" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 51, 32, 32, 32, 32, 32, 32, 14, 14, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6016" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006644460890507258047451

1006644460890507258047451857870166848702625865682562378389153844543542269057827531586219575169641966330338326807483110078249545159610560759733068013681326

2025-04-16T17:26:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.358806

null

CO_2070388362154785353185526

207038836215478535318552679059080959017982168725822018351621731914504419437204415089274242839132050205831441090753155924327853378935519900983781020929134

4843735398685363477561698243846370799509769699637258470754996684769197778219799116950826539504465836196339576932888874151232013930392395221866987998039396

[ [ 0, 5.483455, 5.483455 ], [ 5.483455, 0, 5.483455 ], [ 5.483455, 5.483455, 0 ] ]

[ [ 8.3167561985, 5.483455, 5.483455 ], [ 5.483455, 2.6501538015, 5.483455 ], [ 5.483455, 8.3167561985, 5.483455 ], [ 5.483455, 5.483455, 8.3167561985 ], [ 5.483455, 5.483455, 2.6501538015 ], [ 2.6501538015, 5.483455, 5.483455 ], [ 5.483455, 5.483455, 5.483455 ], [ 0, 0, 0 ], [ 2.7417275, 2.7417275, 2.7417275 ], [ 8.2251825, 8.2251825, 8.2251825 ] ]

[ true, true, true ]

Al2GaSb6Sn

A6B2CD

[ "Al", "Ga", "Sb", "Sn" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 50, 31, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4934" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006695923275342636828230

10066959232753426368282308958168056666912615611249466787805402535013336691005664655133051280943345927769519686957536413971812196045416033611820474287015075

2025-04-16T17:15:37

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.343438

null

CO_3671605186950132804165903

3671605186950132804165903132123711084013942699837239545751319598957781429517384817358837628543086283196650806612083445597759694497770601409888798574012115

4997095362966618788653943813074631957852750925663819886941292974924512926458102678934051439654830222036560316309227152790976658354002340214921956330614237

[ [ 0, 4.425085, 4.425085 ], [ 4.425085, 0, 4.425085 ], [ 4.425085, 4.425085, 0 ] ]

[ [ 0, 0, 0 ], [ 6.4055760426, 4.425085, 4.425085 ], [ 4.425085, 2.4445939574000004, 4.425085 ], [ 4.425085, 6.4055760426, 4.425085 ], [ 4.425085, 4.425085, 6.4055760426 ], [ 4.425085, 4.425085, 2.4445939574000004 ], [ 2.4445939574000004, 4.425085, 4.425085 ], [ 2.2125425, 2.2125425, 2.2125425 ], [ 6.637627500000001, 6.637627500000001, 6.637627500000001 ], [ 4.425085, 4.425085, 4.425085 ] ]

[ true, true, true ]

Al6Ga2NSi

A6B2CD

[ "Al", "Ga", "N", "Si" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 14, 13, 13, 13, 13, 13, 13, 31, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_879" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006602667429465907152290

10066026674294659071522901210800281916673435126417422331312064390058306849948780956377002600859099166384645175970439946690641250031265614421436867723693004

2025-04-16T21:43:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

14.012235

null

CO_1161267456987786252628918

11612674569877862526289182354590021340193258350077531382381494637992167021121113918227521745586413874442861171785363112659452554820592576635070498342561307

4352695350363848830718807683297911744258297701127034919099632240071142347016684567221623702338679909321337913173106176046053039351060622280558362450585627

[ [ 0, 3.712875, 3.712875 ], [ 3.712875, 0, 3.712875 ], [ 3.712875, 3.712875, 0 ] ]

[ [ 1.8564375, 1.8564375, 1.8564375 ], [ 5.5693125, 5.5693125, 5.5693125 ], [ 5.506787685, 3.712875, 3.712875 ], [ 3.712875, 1.918962315, 3.712875 ], [ 3.712875, 5.506787685, 3.712875 ], [ 3.712875, 3.712875, 5.506787685 ], [ 3.712875, 3.712875, 1.918962315 ], [ 1.918962315, 3.712875, 3.712875 ], [ 3.712875, 3.712875, 3.712875 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlN6S2Si

A6B2CD

[ "Al", "N", "S", "Si" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 16, 16, 7, 7, 7, 7, 7, 7, 14, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6592" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006989111715250127996233

10069891117152501279962334194788068291231035002194795024607289744605181815683464733078839899936447903118543369426478571699966609942193371290209953563168070

2025-04-16T16:33:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.664754

null

CO_5975504507534103280781881

5975504507534103280781881310235846595690647984741763410552328778351236447605603422115234438353923989872891312284388665608541141138702544199993724796187404

1723241665399400133220348078258486308898913810449616682730336294737872632470169291169212156221152078141097162943890059571034764595826042687858169683178770

[ [ 0, 8.195655, 8.195655 ], [ 8.195655, 0, 8.195655 ], [ 8.195655, 8.195655, 0 ] ]

[ [ 12.1076050446, 8.195655, 8.195655 ], [ 8.195655, 4.2837049554, 8.195655 ], [ 8.195655, 12.1076050446, 8.195655 ], [ 8.195655, 8.195655, 12.1076050446 ], [ 8.195655, 8.195655, 4.2837049554 ], [ 4.2837049554, 8.195655, 8.195655 ], [ 8.195655, 8.195655, 8.195655 ], [ 4.0978275, 4.0978275, 4.0978275 ], [ 12.2934825, 12.2934825, 12.2934825 ], [ 0, 0, 0 ] ]

[ true, true, true ]

H2ArKr6Xe

ArH2Kr6Xe

A6B2CD

[ "Ar", "H", "Kr", "Xe" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 36, 36, 36, 36, 36, 36, 18, 1, 1, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9201" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006903786313854413058034

10069037863138544130580346850194306197230824881937880155821784645947960360219829015560301940646489639238020355259299945402570358124438818204975651200514502

2025-04-16T21:51:00

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.491256

null

CO_1016123414406635919963480

1016123414406635919963480908701212592059578378017609149090612355125067384115668105103340805696232974195374693994053548182882297576962800910154908225591376

2794184914587053822298881100173344730522128035835907494728132509789031190316626480620002101034833293410661700647647497658503150283330194545579412663954680

[ [ 0, 7.26968, 7.26968 ], [ 7.26968, 0, 7.26968 ], [ 7.26968, 7.26968, 0 ] ]

[ [ 3.63484, 3.63484, 3.63484 ], [ 10.90452, 10.90452, 10.90452 ], [ 10.960496536, 7.26968, 7.26968 ], [ 7.26968, 3.5788634640000003, 7.26968 ], [ 7.26968, 10.960496536, 7.26968 ], [ 7.26968, 7.26968, 10.960496536 ], [ 7.26968, 7.26968, 3.5788634640000003 ], [ 3.5788634640000003, 7.26968, 7.26968 ], [ 7.26968, 7.26968, 7.26968 ], [ 0, 0, 0 ] ]

[ true, true, true ]

BrI2Kr6Rb

A6B2CD

[ "Br", "I", "Kr", "Rb" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 53, 53, 36, 36, 36, 36, 36, 36, 35, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1424" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006924794159517415932590

10069247941595174159325901133021129788369416137190914523663784205157205087310381387140039560666293016229779508596774505110097881343766663016056309806008097

2025-04-17T17:56:16

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-1.819402

null

CO_1181160111556835698635250

11811601115568356986352500980468978944592248827649591443092137226914686843922865085078684506307714431821751139619788913011261386872276665387954395506250478

710027489982420322697442976345428288157894533624550130088036747929653221447152548963903397932970275202559219620823047414894516421347043987601556272060952

[ [ 0, 5.652235, 5.652235 ], [ 5.652235, 0, 5.652235 ], [ 5.652235, 5.652235, 0 ] ]

[ [ 8.7026331848, 5.652235, 5.652235 ], [ 5.652235, 2.6018368152, 5.652235 ], [ 5.652235, 8.7026331848, 5.652235 ], [ 5.652235, 5.652235, 8.7026331848 ], [ 5.652235, 5.652235, 2.6018368152 ], [ 2.6018368152, 5.652235, 5.652235 ], [ 2.8261175, 2.8261175, 2.8261175 ], [ 8.4783525, 8.4783525, 8.4783525 ], [ 0, 0, 0 ], [ 5.652235, 5.652235, 5.652235 ] ]

[ true, true, true ]

ArFTe2Tl6

A6B2CD

[ "Ar", "F", "Te", "Tl" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 81, 81, 81, 81, 81, 81, 52, 52, 9, 18 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1079" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1006705300246452048302489

10067053002464520483024895046501022346918048533390548217371490375721878915595527923428057036388232885286553522584120454468826137492518876749668696796542069

2025-04-16T16:01:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.199826

null

CO_1063147898711503177318818

10631478987115031773188186423519763108287403643567808183484376569959467672512802619485905040381081214539955749952580730192091998096371639999425504019391153

10205931359906179136114346417150404659320940822992662721146276417054018922617771714336083137212381434899435835945945733277588911240143582590991298445335597

[ [ 0, 4.696865, 4.696865 ], [ 4.696865, 0, 4.696865 ], [ 4.696865, 4.696865, 0 ] ]

[ [ 0, 0, 0 ], [ 4.696865, 4.696865, 4.696865 ], [ 7.2224632477999995, 4.696865, 4.696865 ], [ 4.696865, 2.1712667522, 4.696865 ], [ 4.696865, 7.2224632477999995, 4.696865 ], [ 4.696865, 4.696865, 7.2224632477999995 ], [ 4.696865, 4.696865, 2.1712667522 ], [ 2.1712667522, 4.696865, 4.696865 ], [ 2.3484325, 2.3484325, 2.3484325 ], [ 7.0452975, 7.0452975, 7.0452975 ] ]

[ true, true, true ]

CAs6PSn2

As6CPSn2

A6B2CD

[ "As", "C", "P", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 6, 15, 33, 33, 33, 33, 33, 33, 50, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7527" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007040945871393631984313

1007040945871393631984313356659278507190014843690123227551906910612378519169286733301825065032240610892525774988542826892585347502591912583886012725547538

2025-04-16T17:50:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.542588

null

CO_2725676719956198561063838

2725676719956198561063838253753822872108590917470563094381373767369668245722466635147183059330566834821538582090663803635609402248239492014235190176487092

10387455466975889709638328303999328499615057220796537266998546509273361557746028057017402852892667026654940476371176155975160115417092738335641627633136094

[ [ 0, 5.80034, 5.80034 ], [ 5.80034, 0, 5.80034 ], [ 5.80034, 5.80034, 0 ] ]

[ [ 2.90017, 2.90017, 2.90017 ], [ 8.700510000000001, 8.700510000000001, 8.700510000000001 ], [ 0, 0, 0 ], [ 5.80034, 5.80034, 5.80034 ], [ 9.206879682, 5.80034, 5.80034 ], [ 5.80034, 2.3938003180000003, 5.80034 ], [ 5.80034, 9.206879682, 5.80034 ], [ 5.80034, 5.80034, 9.206879682 ], [ 5.80034, 5.80034, 2.3938003180000003 ], [ 2.3938003180000003, 5.80034, 5.80034 ] ]

[ true, true, true ]

HeIn6Na2Rb

A6B2CD

[ "He", "In", "Na", "Rb" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 11, 11, 2, 37, 49, 49, 49, 49, 49, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3038" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007043696802396166083626

10070436968023961660836265173368270667187222646982985457053271296711358468010988313985348146793017373055736693085302461754417211902919604247202350267512470

2025-04-16T21:04:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.368766

null

CO_1203285109720741204988600

12032851097207412049886005283878305050298580275644263922695773114502523872202065345210096299294703352444234368353472853647401971555622800424883088295657662

3174989092210822469476551335515931613486962953521699585488897280228850586365866714631869416676201416309977279683061622165375769667482870850517112633392405

[ [ 0, 4.95831, 4.95831 ], [ 4.95831, 0, 4.95831 ], [ 4.95831, 4.95831, 0 ] ]

[ [ 4.95831, 4.95831, 4.95831 ], [ 0, 0, 0 ], [ 7.3696353192, 4.95831, 4.95831 ], [ 4.95831, 2.5469846808, 4.95831 ], [ 4.95831, 7.3696353192, 4.95831 ], [ 4.95831, 4.95831, 7.3696353192 ], [ 4.95831, 4.95831, 2.5469846808 ], [ 2.5469846808, 4.95831, 4.95831 ], [ 2.479155, 2.479155, 2.479155 ], [ 7.4374649999999995, 7.4374649999999995, 7.4374649999999995 ] ]

[ true, true, true ]

AsGa2Ge6S

A6B2CD

[ "As", "Ga", "Ge", "S" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 16, 33, 32, 32, 32, 32, 32, 32, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9692" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007090586121985718436252

10070905861219857184362528730412239692728463130111267672513508171407191254645247659108776966630799990352667943476832299113488065334324591864673515533781187

2025-04-16T21:14:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.94467

null

CO_6823846483591608835347492

6823846483591608835347492834853907396219529841860627929956529133085314137031923477711965649344582653824209997872343963606115980355313462256511866582169538

7598695412841887274678899227040212232819184095520640247734342035651376851919764545169078357526106810432438795817464715065308283957484975253928121033902120

[ [ 0, 5.74411, 5.74411 ], [ 5.74411, 0, 5.74411 ], [ 5.74411, 5.74411, 0 ] ]

[ [ 8.4667032578, 5.74411, 5.74411 ], [ 5.744110000000001, 3.0215167422, 5.74411 ], [ 5.74411, 8.4667032578, 5.744110000000001 ], [ 5.744110000000001, 5.744110000000001, 8.4667032578 ], [ 5.74411, 5.74411, 3.0215167422 ], [ 3.0215167422, 5.744110000000001, 5.744110000000001 ], [ 5.74411, 5.74411, 5.74411 ], [ 0, 0, 0 ], [ 2.872055, 2.872055, 2.872055 ], [ 8.616165, 8.616165, 8.616165 ] ]

[ true, true, true ]

Al2BrGaPb6

A6B2CD

[ "Al", "Br", "Ga", "Pb" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 82, 82, 82, 82, 82, 82, 31, 35, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4548" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007179352317537226783284

10071793523175372267832846330241813093778985717302453238195857836438050629395431486820578158504663651908572341493485531780653001713594574267901677965862388

2025-04-16T16:42:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.284144

null

CO_5373976026716618612191890

5373976026716618612191890252544405214559484796761120460218033475214608022268518609047067964512045215597956384044872246718730246309117553761373559807450720

12352071727954558589743415501311873773332805970018382044800322000492509145733445997169534237492382050233640570938714359849314290085825687179685740563582618

[ [ 0, 4.855515, 4.855515 ], [ 4.855515, 0, 4.855515 ], [ 4.855515, 4.855515, 0 ] ]

[ [ 0, 0, 0 ], [ 4.855515, 4.855515, 4.855515 ], [ 7.166934360599999, 4.855515, 4.855515 ], [ 4.855515, 2.5440956393999996, 4.855515 ], [ 4.855515, 7.166934360599999, 4.855515 ], [ 4.855515, 4.855515, 7.166934360599999 ], [ 4.855515, 4.855515, 2.5440956393999996 ], [ 2.5440956393999996, 4.855515, 4.855515 ], [ 2.4277575, 2.4277575, 2.4277575 ], [ 7.283272499999999, 7.283272499999999, 7.283272499999999 ] ]

[ true, true, true ]

FGa6In2P

A6B2CD

[ "F", "Ga", "In", "P" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 15, 9, 31, 31, 31, 31, 31, 31, 49, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6169" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007103996152934500929625

10071039961529345009296254655463300897201456579767720642661793524263236443482946194605837479038655210970638884082339535833011042105647542435179664952113896

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

17.086938

null

CO_9510014169899593135093436

9510014169899593135093436122910939057116659073663982682146359899255280526831806150382982173478057987197875818811399081312655810954358476200102287567124910

3004891734177850569852220592181369845698761256413152843449672289373535482344486465601361807358080991219453143116241976216321323463962894704025476093329154

[ [ 0, 4.97576, 4.97576 ], [ 4.97576, 0, 4.97576 ], [ 4.97576, 4.97576, 0 ] ]

[ [ 0, 0, 0 ], [ 4.97576, 4.97576, 4.97576 ], [ 7.313073502400001, 4.97576, 4.97576 ], [ 4.97576, 2.6384464976, 4.97576 ], [ 4.97576, 7.313073502400001, 4.97576 ], [ 4.97576, 4.97576, 7.313073502400001 ], [ 4.97576, 4.97576, 2.6384464976 ], [ 2.6384464976, 4.97576, 4.97576 ], [ 2.48788, 2.48788, 2.48788 ], [ 7.46364, 7.46364, 7.46364 ] ]

[ true, true, true ]

HeN2Se6Te

A6B2CD

[ "He", "N", "Se", "Te" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 52, 2, 34, 34, 34, 34, 34, 34, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7113" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007223525077839036331604

1007223525077839036331604601880488438029085565491213565770111295854500809199374794681748409259535682414095378026469265024463720604044133306503198394489283

2025-04-16T15:18:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.307287

null

CO_1103496209563707999780977

11034962095637079997809779316675329338345922423982131904075088023356475555239398455820709478317181380854953247461974259000641460285860809640709453063496664

7905523802829338760070748369363534550998313311509905341233594687916461275584955513252355353630569081872051436328999835453248442615263202336127629593902460

[ [ 0, 5.054625, 5.054625 ], [ 5.054625, 0, 5.054625 ], [ 5.054625, 5.054625, 0 ] ]

[ [ 0, 0, 0 ], [ 2.5273125, 2.5273125, 2.5273125 ], [ 7.5819374999999996, 7.5819374999999996, 7.5819374999999996 ], [ 7.729936919999999, 5.054625, 5.054625 ], [ 5.054625, 2.37931308, 5.054625 ], [ 5.054625, 7.729936919999999, 5.054625 ], [ 5.054625, 5.054625, 7.729936919999999 ], [ 5.054625, 5.054625, 2.37931308 ], [ 2.37931308, 5.054625, 5.054625 ], [ 5.054625, 5.054625, 5.054625 ] ]

[ true, true, true ]

C2Ge6SSn

A6B2CD

[ "C", "Ge", "S", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 16, 6, 6, 32, 32, 32, 32, 32, 32, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3309" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1007221032480147586272881

10072210324801475862728818290599251065578024255094202466591302890821564347339951816089060662204939795359619071157211469737766013656595391799650872164004041

2025-04-16T17:54:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.48461

null

CO_8343082687930866675225125

8343082687930866675225125776281219212258209807402386280614527813460899984884069097469881547543560793618829269869365962257899675796320123637938078753880998

11354180261232218355578907068813950380906539073120433073477991724181316195467287621844539512610967866170703655714328649504000680546219080159785871030235966

[ [ 0, 4.418785, 4.418785 ], [ 4.418785, 0, 4.418785 ], [ 4.418785, 4.418785, 0 ] ]

[ [ 4.418785, 4.418785, 4.418785 ], [ 6.5429833252, 4.418785, 4.418785 ], [ 4.418785, 2.2945866747999997, 4.418785 ], [ 4.418785, 6.5429833252, 4.418785 ], [ 4.418785, 4.418785, 6.5429833252 ], [ 4.418785, 4.418785, 2.2945866747999997 ], [ 2.2945866747999997, 4.418785, 4.418785 ], [ 0, 0, 0 ], [ 2.2093925, 2.2093925, 2.2093925 ], [ 6.6281775, 6.6281775, 6.6281775 ] ]

[ true, true, true ]

CAs6Ga2O

As6CGa2O

A6B2CD

[ "As", "C", "Ga", "O" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 6, 33, 33, 33, 33, 33, 33, 8, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_609" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008231868563020497250282

10082318685630204972502820703371495044452775347670810850830733133163639195091742349149779265917309662155066701740111368188494351385246530603745115747009254

2025-04-16T20:37:32

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.665115

null

CO_9858153518833699672006553

9858153518833699672006553763663189102805784655976039422688204868922138563702131416166461146796354720070562229939847005964973008841484997447465904743548426

9180759885391525012320882830422959097048059604737584329021493211975971634296601218386012286237418913203229329184873679254334261918779676572988499295440244

[ [ 0, 3.965575, 3.965575 ], [ 3.965575, 0, 3.965575 ], [ 3.965575, 3.965575, 0 ] ]

[ [ 0, 0, 0 ], [ 1.9827875, 1.9827875, 1.9827875 ], [ 5.9483625, 5.9483625, 5.9483625 ], [ 3.965575, 3.965575, 3.965575 ], [ 5.979293985, 3.965575, 3.965575 ], [ 3.965575, 1.951856015, 3.965575 ], [ 3.965575, 5.979293985, 3.965575 ], [ 3.965575, 3.965575, 5.979293985 ], [ 3.965575, 3.965575, 1.951856015 ], [ 1.951856015, 3.965575, 3.965575 ] ]

[ true, true, true ]

C2O6SbSn

A6B2CD

[ "C", "O", "Sb", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 6, 6, 50, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6316" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008365581871461379140452

10083655818714613791404529504233934925679335833088544349954194513340421476874574608741093873218143684587819921848666614361340804150198822938330349580184181

2025-04-17T17:35:57

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.460445

null

CO_2953380466178154484273821

2953380466178154484273821385070055461694881975144157156755021930606601437543111165473066919697140236400870498004317048227278754865426270310034947539348729

13319559250962948642189024034018032894952574290842181654645396975377825926709799547618509383059446883262685006506794507377908945828193051710402295863957886

[ [ 0, 5.290155, 5.290155 ], [ 5.290155, 0, 5.290155 ], [ 5.290155, 5.290155, 0 ] ]

[ [ 0, 0, 0 ], [ 2.6450775, 2.6450775, 2.6450775 ], [ 7.935232500000001, 7.935232500000001, 7.935232500000001 ], [ 7.621420505400001, 5.290155, 5.290155 ], [ 5.290155, 2.9588894946000006, 5.290155 ], [ 5.290155, 7.621420505400001, 5.290155 ], [ 5.290155, 5.290155, 7.621420505400001 ], [ 5.290155, 5.290155, 2.9588894946000006 ], [ 2.9588894946000006, 5.290155, 5.290155 ], [ 5.290155, 5.290155, 5.290155 ] ]

[ true, true, true ]

HeK2KrSe6

A6B2CD

[ "He", "K", "Kr", "Se" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 36, 19, 19, 34, 34, 34, 34, 34, 34, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4496" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008358798273461884616024

10083587982734618846160244703950824171061026199980420865367936175859344038734732330446919903422033258429482390055330998434118807760243708302556279169045868

2025-04-16T18:52:09

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.862547

null

CO_1169201277978090653349685

11692012779780906533496855647422858797368531127190993634576151436403825504731419467195518183362941199005445190648763742601676846409676400327256061346916142

13145194379882536338255525276726789484724531722274725076839655415114843527752404533778845569102398317402489593822075591931423584723896201894235837196741930

[ [ 0, 4.038725, 4.038725 ], [ 4.038725, 0, 4.038725 ], [ 4.038725, 4.038725, 0 ] ]

[ [ 2.0193625, 2.0193625, 2.0193625 ], [ 6.058087500000001, 6.058087500000001, 6.058087500000001 ], [ 4.038725, 4.038725, 4.038725 ], [ 5.791854748, 4.038725, 4.038725 ], [ 4.038725, 2.2855952520000002, 4.038725 ], [ 4.038725, 5.791854748, 4.038725 ], [ 4.038725, 4.038725, 5.791854748 ], [ 4.038725, 4.038725, 2.2855952520000002 ], [ 2.2855952520000002, 4.038725, 4.038725 ], [ 0, 0, 0 ] ]

[ true, true, true ]

H6LiSb2Xe

A6B2CD

[ "H", "Li", "Sb", "Xe" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 51, 51, 3, 1, 1, 1, 1, 1, 1, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1599" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008460569435720140404177

10084605694357201404041771244618020324202921445596221998236281040531481009739018974084968171645115257530519008156517344028224396764484206053132737763213589

2025-04-16T17:45:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.384644

null

CO_2126265952536704877485012

2126265952536704877485012053555728285528177308975234706781282560529425069432014598003420295460960488742626979113311769850204583147945451580039739932497855

6445761610247945347807717846401508240569251733359166600904817252476675156573884650833901359838904894560780040846234248281725622672321280975348639797887223

[ [ 0, 5.95814, 5.95814 ], [ 5.95814, 0, 5.95814 ], [ 5.95814, 5.95814, 0 ] ]

[ [ 0, 0, 0 ], [ 8.945551396, 5.95814, 5.95814 ], [ 5.95814, 2.970728604, 5.95814 ], [ 5.95814, 8.945551396, 5.95814 ], [ 5.95814, 5.95814, 8.945551396 ], [ 5.95814, 5.95814, 2.970728604 ], [ 2.970728604, 5.95814, 5.95814 ], [ 5.95814, 5.95814, 5.95814 ], [ 2.97907, 2.97907, 2.97907 ], [ 8.93721, 8.93721, 8.93721 ] ]

[ true, true, true ]

Na6SbSnSr2

A6B2CD

[ "Na", "Sb", "Sn", "Sr" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 11, 11, 11, 11, 11, 11, 50, 38, 38 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5782" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008582347212846955830345

10085823472128469558303451672697665392179568059575294120710714833628326746439867958770054938832126827578172685773383213772654579906804643178126769948781800

2025-04-16T17:08:59

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.420334

null

CO_7543394554371221289532762

7543394554371221289532762718963677423156145846415498153149592649495769187734083020425030910188221012590826647431061876586592296823704325900129004490162121

820127732805587766650281632700088198208594463523990272299869724653789358232198398658750060462326974375482884386275456786344480299468002899267959209360597

[ [ 0, 5.64662, 5.64662 ], [ 5.64662, 0, 5.64662 ], [ 5.64662, 5.64662, 0 ] ]

[ [ 5.64662, 5.64662, 5.64662 ], [ 0, 0, 0 ], [ 2.82331, 2.82331, 2.82331 ], [ 8.469930000000002, 8.469930000000002, 8.469930000000002 ], [ 8.349431129200001, 5.64662, 5.64662 ], [ 5.64662, 2.9438088708000003, 5.64662 ], [ 5.64662, 8.349431129200001, 5.64662 ], [ 5.64662, 5.64662, 8.349431129200001 ], [ 5.64662, 5.64662, 2.9438088708000003 ], [ 2.9438088708000003, 5.64662, 5.64662 ] ]

[ true, true, true ]

Ar2INaSe6

A6B2CD

[ "Ar", "I", "Na", "Se" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 53, 11, 18, 18, 34, 34, 34, 34, 34, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3786" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008603389409800417991208

10086033894098004179912082467798213366416616188757073797760749191564034250115489959634094650890911919265785811182193706332464630204963847977772016349900012

2025-04-16T15:42:59

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.847258

null

CO_1204853396914315671618311

1204853396914315671618311257618278110186825007080781325769771993275529768978587141595021808491225920685872310258969349647746737427410412150430091049942621

9243803746735875001628488252475063859372671328325343791660714843267468390404887644846660595180257245968370841945985409093575246456092539677810946648525014

[ [ 0, 6.069355, 6.069355 ], [ 6.069355, 0, 6.069355 ], [ 6.069355, 6.069355, 0 ] ]

[ [ 0, 0, 0 ], [ 3.0346775, 3.0346775, 3.0346775 ], [ 9.104032499999999, 9.104032499999999, 9.104032499999999 ], [ 6.069355, 6.069355, 6.069355 ], [ 9.0161482396, 6.069355, 6.069355 ], [ 6.069355, 3.1225617604, 6.069355 ], [ 6.069355, 9.0161482396, 6.069355 ], [ 6.069355, 6.069355, 9.0161482396 ], [ 6.069355, 6.069355, 3.1225617604 ], [ 3.1225617604, 6.069355, 6.069355 ] ]

[ true, true, true ]

ArCa2He6Kr

A6B2CD

[ "Ar", "Ca", "He", "Kr" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 36, 20, 20, 18, 2, 2, 2, 2, 2, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5481" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008679896185675415581824

10086798961856754155818247198796270514189981262282151393711504179214324493246196664472512138955097139632859440979348017183369396475105487304902280003425794

2025-04-16T17:13:10

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

16.933384

null

CO_9298982914325997291960288

9298982914325997291960288534286003272481436293110187341803772475255302538885064278707966430718716375595002053673497732008423571175020232676913176756326666

4028462864871223976581144134204069361599879341684623979231285881277325636307230185041788891113710269769185561388658293639028507393418655883913454668489268

[ [ 0, 4.577005, 4.577005 ], [ 4.577005, 0, 4.577005 ], [ 4.577005, 4.577005, 0 ] ]

[ [ 4.577005, 4.577005, 4.577005 ], [ 2.2885025, 2.2885025, 2.2885025 ], [ 6.8655075, 6.8655075, 6.8655075 ], [ 6.881435477399999, 4.577005, 4.577005 ], [ 4.577005, 2.2725745226, 4.577005 ], [ 4.577005, 6.881435477399999, 4.577005 ], [ 4.577005, 4.577005, 6.881435477399999 ], [ 4.577005, 4.577005, 2.2725745226 ], [ 2.2725745226, 4.577005, 4.577005 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlGeN2S6

A6B2CD

[ "Al", "Ge", "N", "S" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 32, 7, 7, 16, 16, 16, 16, 16, 16, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1806" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008791259603934148622526

1008791259603934148622526887246017308376562740001915900815829890418346772675683922803681720649367926874114137684489005501916841727276618330356640332394107

2025-04-16T17:39:34

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.259804

null

CO_5158542284464668274168796

515854228446466827416879615309725261102154859091213890729436219008255717543757643284167146224594911193895345899964975299934506900915680335798904534300123

7033802645339466691974727549972770029671018855801256547941351811607326003192681879131197994866513839158955666779751269580972655530294652087883083501991728

[ [ 0, 6.3025, 6.3025 ], [ 6.3025, 0, 6.3025 ], [ 6.3025, 6.3025, 0 ] ]

[ [ 3.15125, 3.15125, 3.15125 ], [ 9.45375, 9.45375, 9.45375 ], [ 0, 0, 0 ], [ 9.4978675, 6.3025, 6.3025 ], [ 6.3025, 3.1071325, 6.3025 ], [ 6.3025, 9.4978675, 6.3025 ], [ 6.3025, 6.3025, 9.4978675 ], [ 6.3025, 6.3025, 3.1071325 ], [ 3.1071325, 6.3025, 6.3025 ], [ 6.3025, 6.3025, 6.3025 ] ]

[ true, true, true ]

Cs2KrSrTe6

A6B2CD

[ "Cs", "Kr", "Sr", "Te" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 55, 55, 38, 52, 52, 52, 52, 52, 52, 36 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2157" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008763336256009190399044

10087633362560091903990441423444694083943020764390784648008554065760025009302224498410809239382421750992410810686243077285697269438867117453625634101270508

2025-04-16T19:49:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.026874

null

CO_9305171573996872973833834

9305171573996872973833834242562361385147240468200799679555679434841341736244914951987716056626226661545005190973872712899239933342473927466884673129145386

2302678470744670460133405750563122698689999524246236657616155164196561139938707778468892718474772604424161770152773370092852155083024742909247577147821767

[ [ 0, 4.313095, 4.313095 ], [ 4.313095, 0, 4.313095 ], [ 4.313095, 4.313095, 0 ] ]

[ [ 4.313095, 4.313095, 4.313095 ], [ 6.2711538681, 4.313095, 4.313095 ], [ 4.313095, 2.3550361318999995, 4.313095 ], [ 4.313095, 6.2711538681, 4.313095 ], [ 4.313095, 4.313095, 6.2711538681 ], [ 4.313095, 4.313095, 2.3550361318999995 ], [ 2.3550361318999995, 4.313095, 4.313095 ], [ 0, 0, 0 ], [ 2.1565475, 2.1565475, 2.1565475 ], [ 6.469642499999999, 6.469642499999999, 6.469642499999999 ] ]

[ true, true, true ]

CP6SSi2

A6B2CD

[ "C", "P", "S", "Si" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 6, 15, 15, 15, 15, 15, 15, 16, 14, 14 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4515" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008842234007443416156650

10088422340074434161566500375250322151856615701983802248319818870246499330306426092800537194887380107004839808912887211176720984751805047960708738396945661

2025-04-16T18:12:42

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.238056

null

CO_6155186308901874090461606

615518630890187409046160695246677806830793517168813029736513816732282602424886192191195405366867350474950029006869194062337124004272957886688330353910828

11576908004688442517755153484986225852166223440207691418427936839481092362144007773851583364511196124944953884838801778396104186443869662138990942900284596

[ [ 0, 3.968195, 3.968195 ], [ 3.968195, 0, 3.968195 ], [ 3.968195, 3.968195, 0 ] ]

[ [ 1.9840975, 1.9840975, 1.9840975 ], [ 5.9522925, 5.9522925, 5.9522925 ], [ 3.968195, 3.968195, 3.968195 ], [ 0, 0, 0 ], [ 6.005069493500001, 3.968195, 3.968195 ], [ 3.9681950000000006, 1.9313205065, 3.968195 ], [ 3.968195, 6.005069493500001, 3.9681950000000006 ], [ 3.9681950000000006, 3.9681950000000006, 6.005069493500001 ], [ 3.968195, 3.968195, 1.9313205065 ], [ 1.9313205065, 3.9681950000000006, 3.9681950000000006 ] ]

[ true, true, true ]

AsO6SSb2

A6B2CD

[ "As", "O", "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_1426" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_1008968818948184428602711

10089688189481844286027113213492868874408854609825734833695282719559059961759243550514619392682579434160493305686663887606557834863919934353025068690301721

2025-04-16T17:49:42

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.135053

null

CO_9772564831712607407742173

9772564831712607407742173936389818076548666739331010350466949859544998871700016393526487960975315325139409602995736732547466550115532357178474484784793749

11145470075497438341314898720949028351336476599625378072770144319189507760612830449049709323503420360000641346491861811185607173100496998581373180810410165

[ [ 0, 5.828995, 5.828995 ], [ 5.828995, 0, 5.828995 ], [ 5.828995, 5.828995, 0 ] ]

[ [ 5.828995, 5.828995, 5.828995 ], [ 8.225528004300001, 5.828995, 5.828995 ], [ 5.828995000000001, 3.4324619957, 5.828995 ], [ 5.828995, 8.225528004300001, 5.828995000000001 ], [ 5.828995000000001, 5.828995000000001, 8.225528004300001 ], [ 5.828995, 5.828995, 3.4324619957 ], [ 3.4324619957, 5.828995000000001, 5.828995000000001 ], [ 0, 0, 0 ], [ 2.9144975, 2.9144975, 2.9144975 ], [ 8.7434925, 8.7434925, 8.7434925 ] ]

[ true, true, true ]

Bi6BrNXe2

A6B2CD

[ "Bi", "Br", "N", "Xe" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 7, 83, 83, 83, 83, 83, 83, 35, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_277" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4982893518976004822487573

4982893518976004822487573411675653920103936033865390501313097523671646935306156734647777584150327991475857544784873676894871168293807853601540280011111961

2025-04-16T18:58:19

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

27.707212

null

CO_7131043559239335666737491

7131043559239335666737491358302912721831366673477178366482314551635235040480203377965654526469966010966654343204346335186085899057592294244182020983558977

2015184791301325138748880052189259149861753596685759257620379371013600541074551886304870880345438355348921321271951606162309140269000941783786771741207987

[ [ 0, 3.963195, 3.963195 ], [ 3.963195, 0, 3.963195 ], [ 3.963195, 3.963195, 0 ] ]

[ [ 5.90516055, 3.963195, 3.963195 ], [ 3.963195, 2.02122945, 3.963195 ], [ 3.963195, 5.90516055, 3.963195 ], [ 3.963195, 3.963195, 5.90516055 ], [ 3.963195, 3.963195, 2.02122945 ], [ 2.02122945, 3.963195, 3.963195 ], [ 3.963195, 3.963195, 3.963195 ], [ 1.9815975, 1.9815975, 1.9815975 ], [ 5.9447925, 5.9447925, 5.9447925 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6AsGaSi2

AsC6GaSi2

A6B2CD

[ "As", "C", "Ga", "Si" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 6, 6, 6, 6, 6, 6, 33, 14, 14, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1996" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4987451195428617644890712

4987451195428617644890712503569592159287629955465100273155156851005942108432756886879546056641179840041796622779630166229572617865951111025698679030103436

2025-04-16T16:03:53

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

26.526372

null

CO_1331755586875476880306425

1331755586875476880306425583762464690770176632381909197936732607487122504238745788028939732122907607373999088653617182078166096533288190737759759978441853

11896431682774361320446833476191459767125534000352781561522355484956735781930284766827872301510625827288179294971391323490879408740692491515503359045768024

[ [ 0, 5.30622, 5.30622 ], [ 5.30622, 0, 5.30622 ], [ 5.30622, 5.30622, 0 ] ]

[ [ 5.30622, 5.30622, 5.30622 ], [ 0, 0, 0 ], [ 7.835907322799999, 5.30622, 5.30622 ], [ 5.306219999999999, 2.7765326771999996, 5.30622 ], [ 5.30622, 7.835907322799999, 5.306219999999999 ], [ 5.306219999999999, 5.306219999999999, 7.835907322799999 ], [ 5.30622, 5.30622, 2.7765326771999996 ], [ 2.7765326771999996, 5.306219999999999, 5.306219999999999 ], [ 2.65311, 2.65311, 2.65311 ], [ 7.95933, 7.95933, 7.95933 ] ]

[ true, true, true ]

ArB2Si6Tl

A6B2CD

[ "Ar", "B", "Si", "Tl" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 81, 18, 14, 14, 14, 14, 14, 14, 5, 5 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1357" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4982325915031391896455086

4982325915031391896455086169055266145124672041748981108401401424282447515536068061293119255384200817654806142724106402559727658804732387086827952387261154

2025-04-16T20:35:24

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.421374

null

CO_1105700332228465605067533

11057003322284656050675339733767299395258776362783919402014827490261778944227795977764874398902932215675850209484256276240600248164139373773084723964590912

3161212061735264975817462040082204253848411478147884214574179942010979621113141714464538374316195168051946905876120001907348292808258939648085256511116769

[ [ 0, 5.18454, 5.18454 ], [ 5.18454, 0, 5.18454 ], [ 5.18454, 5.18454, 0 ] ]

[ [ 5.18454, 5.18454, 5.18454 ], [ 0, 0, 0 ], [ 2.59227, 2.59227, 2.59227 ], [ 7.77681, 7.77681, 7.77681 ], [ 7.751405754, 5.18454, 5.18454 ], [ 5.18454, 2.617674246, 5.18454 ], [ 5.18454, 7.751405754, 5.18454 ], [ 5.18454, 5.18454, 7.751405754 ], [ 5.18454, 5.18454, 2.617674246 ], [ 2.617674246, 5.18454, 5.18454 ] ]

[ true, true, true ]

Cl6Ga2HeTl

A6B2CD

[ "Cl", "Ga", "He", "Tl" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 81, 2, 31, 31, 17, 17, 17, 17, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2605" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4987100999086790852797006

4987100999086790852797006578375226188412478893043632325895855979485938374053048629902829925905067133415218112357814587251912757844083103471278161241947810

2025-04-16T20:49:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.154042

null

CO_1172560582632669825788000

1172560582632669825788000344668702889295910842469040630331237042901550198696410544592962299874465989506355038043841731476633385068207574300524623509545964

10595309754778194141757171399786226367648600655990555461766680956615801099395745623220548406680104222144875544176615326210776064294267436704807420855468827

[ [ 0, 5.2193, 5.2193 ], [ 5.2193, 0, 5.2193 ], [ 5.2193, 5.2193, 0 ] ]

[ [ 2.60965, 2.60965, 2.60965 ], [ 7.828949999999999, 7.828949999999999, 7.828949999999999 ], [ 0, 0, 0 ], [ 5.2193, 5.2193, 5.2193 ], [ 8.040644808, 5.2193, 5.2193 ], [ 5.2193, 2.397955192, 5.2193 ], [ 5.2193, 8.040644808, 5.2193 ], [ 5.2193, 5.2193, 8.040644808 ], [ 5.2193, 5.2193, 2.397955192 ], [ 2.397955192, 5.2193, 5.2193 ] ]

[ true, true, true ]

Be2Br6NeSi

A6B2CD

[ "Be", "Br", "Ne", "Si" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 4, 4, 14, 10, 35, 35, 35, 35, 35, 35 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7018" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4986970739852895308415839

4986970739852895308415839002183928006447390667894581198468441042577532024438890150346224144604482000903205595141983941592575266391757962529205685897598772

2025-04-16T19:05:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.160678

null

CO_1204534106976890410415311

12045341069768904104153113325574709161148122078755711430780688762823759819423364049475730954331747275976745356634109030762428076092191369444515635710578098

3807181726713430057027756249764356673877463671704022109231783543902346998522470386044691345047102268354029685147853090047789700877937453338770544994703061

[ [ 0, 4.500695, 4.500695 ], [ 4.500695, 0, 4.500695 ], [ 4.500695, 4.500695, 0 ] ]

[ [ 2.2503475, 2.2503475, 2.2503475 ], [ 6.7510425000000005, 6.7510425000000005, 6.7510425000000005 ], [ 0, 0, 0 ], [ 4.500695, 4.500695, 4.500695 ], [ 6.9041561439, 4.500695, 4.500695 ], [ 4.500695, 2.0972338561000003, 4.500695 ], [ 4.500695, 6.9041561439, 4.500695 ], [ 4.500695, 4.500695, 6.9041561439 ], [ 4.500695, 4.500695, 2.0972338561000003 ], [ 2.0972338561000003, 4.500695, 4.500695 ] ]

[ true, true, true ]

CAlGa6O2

AlCGa6O2

A6B2CD

[ "Al", "C", "Ga", "O" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 8, 8, 6, 13, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5953" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4986764630339904875723495

4986764630339904875723495057424076906688486609084825335628955772735634618194394519041311645928683101539312587578127449183145691891763497421342012717128408

2025-04-17T18:26:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

17.120496

null

CO_8979592653102849947767380

8979592653102849947767380481584577064745253354364272218713670178557976329342865580830908999959238289221772113879155461953632312771226733541039995684681958

4853701546994652174791399211258345291370299636141030220729158903443343681653799711246615022072187112313244248389237020254336373337329993069850532651586953

[ [ 0, 4.214925, 4.214925 ], [ 4.214925, 0, 4.214925 ], [ 4.214925, 4.214925, 0 ] ]

[ [ 0, 0, 0 ], [ 6.1537904999999995, 4.214925, 4.214925 ], [ 4.214925, 2.2760595, 4.214925 ], [ 4.214925, 6.1537904999999995, 4.214925 ], [ 4.214925, 4.214925, 6.1537904999999995 ], [ 4.214925, 4.214925, 2.2760595 ], [ 2.2760595, 4.214925, 4.214925 ], [ 4.214925, 4.214925, 4.214925 ], [ 2.1074625, 2.1074625, 2.1074625 ], [ 6.3223875, 6.3223875, 6.3223875 ] ]

[ true, true, true ]

CN2PSi6

A6B2CD

[ "C", "N", "P", "Si" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 15, 14, 14, 14, 14, 14, 14, 6, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1936" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4993882845886811000106334

4993882845886811000106334856731019162963198491764750202376479340949420636102593734883193337669396156969818119682211910488830107986580725149829634372427825

2025-04-16T21:22:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.322253

null

CO_3154725327718855571735301

3154725327718855571735301077746008378999933735123694687663289165637094945985881360834641858759583564336756405638141185377728789064237896486749187412461157

12446459573520924535881826689280149627954010645485571089431585954972661233138583196709589954163677211114061068329534812479432924774682677588002442086460339

[ [ 0, 5.049035, 5.049035 ], [ 5.049035, 0, 5.049035 ], [ 5.049035, 5.049035, 0 ] ]

[ [ 7.6156614519, 5.049035, 5.049035 ], [ 5.049035, 2.4824085481, 5.049035 ], [ 5.049035, 7.6156614519, 5.049035 ], [ 5.049035, 5.049035, 7.6156614519 ], [ 5.049035, 5.049035, 2.4824085481 ], [ 2.4824085481, 5.049035, 5.049035 ], [ 2.5245175, 2.5245175, 2.5245175 ], [ 7.5735525, 7.5735525, 7.5735525 ], [ 0, 0, 0 ], [ 5.049035, 5.049035, 5.049035 ] ]

[ true, true, true ]

C2HeLiPb6

A6B2CD

[ "C", "He", "Li", "Pb" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 82, 82, 82, 82, 82, 82, 6, 6, 2, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_959" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4433813852742564246190030

4433813852742564246190030961347615933717704784983160286210690353265726704068606126630168082222429822211058747794540507865838341086792381288747589349270000

2025-04-17T18:26:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-5.573385

null

CO_1122146384731202937427558

11221463847312029374275580569819223330610823576674573504744264843008893305632151461418769269336440216753075037834145973084596614515393853911358649346345277

13264050960105752959807997891797287442031150156427512357989187725213191114972565886314263857426924963235899549962037145907435327502950827663349585016033363

[ [ 0, 5.75962, 5.75962 ], [ 5.75962, 0, 5.75962 ], [ 5.75962, 5.75962, 0 ] ]

[ [ 2.87981, 2.87981, 2.87981 ], [ 8.63943, 8.63943, 8.63943 ], [ 0, 0, 0 ], [ 8.9117448336, 5.75962, 5.75962 ], [ 5.75962, 2.6074951664, 5.75962 ], [ 5.75962, 8.9117448336, 5.75962 ], [ 5.75962, 5.75962, 8.9117448336 ], [ 5.75962, 5.75962, 2.6074951664 ], [ 2.6074951664, 5.75962, 5.75962 ], [ 5.75962, 5.75962, 5.75962 ] ]

[ true, true, true ]

CaCl6Pb2Xe

A6B2CD

[ "Ca", "Cl", "Pb", "Xe" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 82, 82, 20, 17, 17, 17, 17, 17, 17, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3654" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4438368414689464610255925

4438368414689464610255925649704301011080679722711749927976549903894477466289057679291792022492521213198359358978128037078792015733617782030308691861248256

2025-04-16T18:25:21

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.661339

null

CO_1241313483961361030948933

12413134839613610309489339830244381057034854737804569205510515598318880281536977101967593351275772252605801325272075240841703632072214210050235039936994382

1186702399792456008562291143413458785682941447410696958647063554424415531667321518220047642279449748512914971034648126187639080827596841588923891196017133

[ [ 0, 4.474435, 4.474435 ], [ 4.474435, 0, 4.474435 ], [ 4.474435, 4.474435, 0 ] ]

[ [ 6.8446327082, 4.474435, 4.474435 ], [ 4.474435, 2.1042372917999996, 4.474435 ], [ 4.474435, 6.8446327082, 4.474435 ], [ 4.474435, 4.474435, 6.8446327082 ], [ 4.474435, 4.474435, 2.1042372917999996 ], [ 2.1042372917999996, 4.474435, 4.474435 ], [ 4.474435, 4.474435, 4.474435 ], [ 0, 0, 0 ], [ 2.2372175, 2.2372175, 2.2372175 ], [ 6.7116525, 6.7116525, 6.7116525 ] ]

[ true, true, true ]

Ga2GeOP6

A6B2CD

[ "Ga", "Ge", "O", "P" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 15, 15, 15, 15, 15, 15, 32, 8, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4244" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4438673158294048007720836

443867315829404800772083605960167693705760362406588417269416509547447064685623849152101932992021956298893422410623981677169517612636218191112725267187252

2025-04-16T21:14:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.015202

null

CO_2697206930193726584499199

2697206930193726584499199744560074971867166525087488766572105646948897562593795256797980872983848459952195362976547375510953851012172195809286262562006058

9514316051928544566867208210260042189181511090816546886051689175922239718467966683371220323181263491917416113159937273598008491036296911509635188968273741

[ [ 0, 4.80799, 4.80799 ], [ 4.80799, 0, 4.80799 ], [ 4.80799, 4.80799, 0 ] ]

[ [ 2.403995, 2.403995, 2.403995 ], [ 7.211985, 7.211985, 7.211985 ], [ 7.1713094046000005, 4.80799, 4.80799 ], [ 4.80799, 2.4446705954000003, 4.80799 ], [ 4.80799, 7.1713094046000005, 4.80799 ], [ 4.80799, 4.80799, 7.1713094046000005 ], [ 4.80799, 4.80799, 2.4446705954000003 ], [ 2.4446705954000003, 4.80799, 4.80799 ], [ 4.80799, 4.80799, 4.80799 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C2GaGe6S

A6B2CD

[ "C", "Ga", "Ge", "S" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 6, 6, 32, 32, 32, 32, 32, 32, 16, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7312" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4438315942774663047737548

4438315942774663047737548188214554835673502411982158197244837044556027279508986247517449016380800365868650150048730998874011006414516326424453346866581701

2025-04-16T18:08:36

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.230165

null

CO_1210282023236601236567107

12102820232366012365671076035746725972813542520566722871914408359136284973181555562431326051377655923531443608017263964072512356319755967664630177512098012

11434499357005546656300376826243646040908503070756771094656107524043589111504078380452724835236314909918992452937070175231890684729887830730732086084829565

[ [ 0, 6.37897, 6.37897 ], [ 6.37897, 0, 6.37897 ], [ 6.37897, 6.37897, 0 ] ]

[ [ 0, 0, 0 ], [ 6.37897, 6.37897, 6.37897 ], [ 3.189485, 3.189485, 3.189485 ], [ 9.568455, 9.568455, 9.568455 ], [ 9.4790218406, 6.378970000000001, 6.378970000000001 ], [ 6.37897, 3.2789181594000003, 6.378970000000001 ], [ 6.378970000000001, 9.4790218406, 6.37897 ], [ 6.37897, 6.37897, 9.4790218406 ], [ 6.378970000000001, 6.378970000000001, 3.2789181594000003 ], [ 3.2789181594000003, 6.37897, 6.37897 ] ]

[ true, true, true ]

Ba6GeNaTe2

A6B2CD

[ "Ba", "Ge", "Na", "Te" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 11, 32, 52, 52, 56, 56, 56, 56, 56, 56 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9488" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4438194631087492034572821

4438194631087492034572821433054312240974983238415526219717747638067435191421831151783762398840938350552807453182689312285999667067355330203439492573286879

2025-04-16T20:34:36

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.821864

null

CO_3981319539724927597974109

3981319539724927597974109111879722203670142899234939104844605145826512823056056689670235723165171092551096023492083746340937673511185513900986095334047191

1465616553403196820921418351351860906833168231232325147208906763672879644010065528901712486641024953816957206888681670141644920713452553340380023713033036

[ [ 0, 5.730885, 5.730885 ], [ 5.730885, 0, 5.730885 ], [ 5.730885, 5.730885, 0 ] ]

[ [ 0, 0, 0 ], [ 5.730885, 5.730885, 5.730885 ], [ 8.6242942188, 5.730885, 5.730885 ], [ 5.730885, 2.8374757811999998, 5.730885 ], [ 5.730885, 8.6242942188, 5.730885 ], [ 5.730885, 5.730885, 8.6242942188 ], [ 5.730885, 5.730885, 2.8374757811999998 ], [ 2.8374757811999998, 5.730885, 5.730885 ], [ 2.8654425, 2.8654425, 2.8654425 ], [ 8.5963275, 8.5963275, 8.5963275 ] ]

[ true, true, true ]

ArCa6N2Tl

A6B2CD

[ "Ar", "Ca", "N", "Tl" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 81, 18, 20, 20, 20, 20, 20, 20, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2498" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4437882880408856844275004

4437882880408856844275004739896193710656774607967038590392238024701321013271471261045244806598604243232492184674345513315338948190724902469703250263704216

2025-04-16T17:52:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

33.034687

null

CO_1018990977371409654983293

10189909773714096549832938392100857277078103420324408894484932192743967064250843560365696199594570590300340223089934470313859325910739022003954045876485102

606558172571785272244655296543319771742655702507651447381752550231408525028597826592652713225545734551449956559659816370062231512380574542267329745107488

[ [ 0, 3.81331, 3.81331 ], [ 3.81331, 0, 3.81331 ], [ 3.81331, 3.81331, 0 ] ]

[ [ 5.831542450600001, 3.81331, 3.81331 ], [ 3.8133100000000004, 1.7950775494, 3.81331 ], [ 3.81331, 5.831542450600001, 3.8133100000000004 ], [ 3.8133100000000004, 3.8133100000000004, 5.831542450600001 ], [ 3.81331, 3.81331, 1.7950775494 ], [ 1.7950775494, 3.8133100000000004, 3.8133100000000004 ], [ 3.81331, 3.81331, 3.81331 ], [ 1.906655, 1.906655, 1.906655 ], [ 5.719965, 5.719965, 5.719965 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6GeOS2

A6B2CD

[ "C", "Ge", "O", "S" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 6, 6, 6, 6, 6, 6, 32, 16, 16, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2360" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4437038567865328301130145

443703856786532830113014582002701112324319280935673639937059984797640569319379056841502589437204542193887606368085806826789189591013279353306912261664796

2025-04-17T18:26:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

21.587235

null

CO_1976423172463696645120037

1976423172463696645120037850902311517547099141622094834494381344587908293521842839484789295212533441652869586829658947617729792946998392912078889681320746

12649315205555881453950187747409112688480445657992151406882091902623083526827988649980829109547044247680466595226123766334034534574009253472889601654043832

[ [ 0, 3.51103, 3.51103 ], [ 3.51103, 0, 3.51103 ], [ 3.51103, 3.51103, 0 ] ]

[ [ 0, 0, 0 ], [ 3.51103, 3.51103, 3.51103 ], [ 1.755515, 1.755515, 1.755515 ], [ 5.266545, 5.266545, 5.266545 ], [ 5.3120479488, 3.51103, 3.51103 ], [ 3.51103, 1.7100120511999999, 3.51103 ], [ 3.51103, 5.3120479488, 3.51103 ], [ 3.51103, 3.51103, 5.3120479488 ], [ 3.51103, 3.51103, 1.7100120511999999 ], [ 1.7100120511999999, 3.51103, 3.51103 ] ]

[ true, true, true ]

C2N6PSi

A6B2CD

[ "C", "N", "P", "Si" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 15, 14, 6, 6, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9529" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4437745226694078205329723

4437745226694078205329723296585790558152594022679560359694850732901503061160407305445809393035006219756491747804988381368357549530592639644063638070592285

2025-04-16T16:30:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.743385

null

CO_1121009265757939900985884

11210092657579399009858847401839276116902245465491408072937739545776353654121583835068752001360117908393739673458332288420301541381262470751265937578958172

2748322074315267483643855224529705959274514203751337759476291390211285815788103303124029436933184585551694747269730217197048123100211504038280757444371970

[ [ 0, 6.076725, 6.076725 ], [ 6.076725, 0, 6.076725 ], [ 6.076725, 6.076725, 0 ] ]

[ [ 8.620442085, 6.076725000000001, 6.076725000000001 ], [ 6.076725000000001, 3.533007915, 6.076725000000001 ], [ 6.076725000000001, 8.620442085, 6.076725000000001 ], [ 6.076725000000001, 6.076725000000001, 8.620442085 ], [ 6.076725000000001, 6.076725000000001, 3.533007915 ], [ 3.533007915, 6.076725000000001, 6.076725000000001 ], [ 6.076725, 6.076725, 6.076725 ], [ 3.0383625, 3.0383625, 3.0383625 ], [ 9.1150875, 9.1150875, 9.1150875 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlBr2Sb6Xe

A6B2CD

[ "Al", "Br", "Sb", "Xe" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 13, 35, 35, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8215" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4440364787318567681617652

4440364787318567681617652817637880009606948136024581357311303579607244983505381085444291515726415702997628331992330258363514074055326626865110456130183089

2025-04-16T18:27:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.11732

null

CO_3270682986037032688000084

3270682986037032688000084143763308239379169110512902665777278286419257879792946557777982859957252112495816956255690499156509826249282152432026775506333290

6500196050132580380997797901921471584141403817152641654971613833264464065231747598578126982461955595209066380669663147417332229808943620585908954919978244

[ [ 0, 4.978835, 4.978835 ], [ 4.978835, 0, 4.978835 ], [ 4.978835, 4.978835, 0 ] ]

[ [ 7.6229946918, 4.978835, 4.978835 ], [ 4.978835, 2.3346753082, 4.978835 ], [ 4.978835, 7.6229946918, 4.978835 ], [ 4.978835, 4.978835, 7.6229946918 ], [ 4.978835, 4.978835, 2.3346753082 ], [ 2.3346753082, 4.978835, 4.978835 ], [ 0, 0, 0 ], [ 4.978835, 4.978835, 4.978835 ], [ 2.4894175, 2.4894175, 2.4894175 ], [ 7.4682525, 7.4682525, 7.4682525 ] ]

[ true, true, true ]

AlNP2Sb6

A6B2CD

[ "Al", "N", "P", "Sb" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 51, 51, 51, 51, 51, 51, 7, 13, 15, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_11275" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4439461745842935534754763

4439461745842935534754763414872962128024966584958638481694572112245695187070478225645090774642936435774284023991521747984434547804878812360942665911945982

2025-04-16T15:43:08

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.09528

null

CO_3783866791806032176997034

3783866791806032176997034470359910704611937247223071290564766144470720901958583430672508036237256252965941280498875040659132069134564707806085760732842244

10289724618157247012157699496056029097840799365820984236931953544533053671881780971833975856780878184015737890687474340198398470937395172118281345606344413

[ [ 0, 4.599895, 4.599895 ], [ 4.599895, 0, 4.599895 ], [ 4.599895, 4.599895, 0 ] ]

[ [ 2.2999475, 2.2999475, 2.2999475 ], [ 6.8998425, 6.8998425, 6.8998425 ], [ 4.599895, 4.599895, 4.599895 ], [ 6.747585975500001, 4.599895, 4.599895 ], [ 4.599895, 2.4522040245000003, 4.599895 ], [ 4.599895, 6.747585975500001, 4.599895 ], [ 4.599895, 4.599895, 6.747585975500001 ], [ 4.599895, 4.599895, 2.4522040245000003 ], [ 2.4522040245000003, 4.599895, 4.599895 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CGa6PSb2

A6B2CD

[ "C", "Ga", "P", "Sb" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 51, 51, 6, 31, 31, 31, 31, 31, 31, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6962" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4439907461848454369016462

4439907461848454369016462169144100165161792016466641720606400721672305594996449197061896630383141643052238756075980082674820176590434305288341417005543086

2025-04-16T15:45:17

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.951288

null

CO_9841127307283040014831015

9841127307283040014831015206639959058857297848875887419622814195547313120910313136894196253858151102479574831731698904461918625880239744175333231071758190

3507869245636206556627447504135417003949471484787522573198174792541988800679735636733560993415019553973958069747402031505924833874149349043616170101466929

[ [ 0, 5.361945, 5.361945 ], [ 5.361945, 0, 5.361945 ], [ 5.361945, 5.361945, 0 ] ]

[ [ 0, 0, 0 ], [ 8.557235264400001, 5.361945, 5.361945 ], [ 5.361945, 2.1666547356000003, 5.361945 ], [ 5.361945, 8.557235264400001, 5.361945 ], [ 5.361945, 5.361945, 8.557235264400001 ], [ 5.361945, 5.361945, 2.1666547356000003 ], [ 2.1666547356000003, 5.361945, 5.361945 ], [ 2.6809725, 2.6809725, 2.6809725 ], [ 8.042917500000001, 8.042917500000001, 8.042917500000001 ], [ 5.361945, 5.361945, 5.361945 ] ]

[ true, true, true ]

BeGe6S2Xe

A6B2CD

[ "Be", "Ge", "S", "Xe" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 4, 32, 32, 32, 32, 32, 32, 16, 16, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1460" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4439478338073668440846247

4439478338073668440846247756357622262691881065999289714785212114743685403489864082582365418007705971785709133649905335315296416273567234633569371116500224

2025-04-16T17:31:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.280672

null

CO_1136589041000794240553321

11365890410007942405533219367758011761306294842845231842841423405448169051489835564246903294907074319104961911778597231481045721616826976836663945176845078

3606796630181687219550646856034922729040153494481438154764185380325040209314993000136420905351180889603699113963147850375164910222644356523217749920256720

[ [ 0, 5.06422, 5.06422 ], [ 5.06422, 0, 5.06422 ], [ 5.06422, 5.06422, 0 ] ]

[ [ 0, 0, 0 ], [ 2.53211, 2.53211, 2.53211 ], [ 7.59633, 7.59633, 7.59633 ], [ 5.06422, 5.06422, 5.06422 ], [ 7.4959571596, 5.06422, 5.06422 ], [ 5.06422, 2.6324828404, 5.06422 ], [ 5.06422, 7.4959571596, 5.06422 ], [ 5.06422, 5.06422, 7.4959571596 ], [ 5.06422, 5.06422, 2.6324828404 ], [ 2.6324828404, 5.06422, 5.06422 ] ]

[ true, true, true ]

AlAs2Ga6Sb

A6B2CD

[ "Al", "As", "Ga", "Sb" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 33, 33, 13, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7619" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4439982288713405023713071

4439982288713405023713071656821873129401732163988720532975921009244959972816990599340304742282566533231282733672761816649659756151986131612820129236964446

2025-04-16T20:03:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.830946

null

CO_1028084706028118717346425

10280847060281187173464253603443797157851953636155771697350914251234898709620362697012374105399126506782492811569555312738308069553281522275795415410030582

9399987000323448203515804719244152720157641835880718107866312977314708899494245924797227341688963486189980272495041550102495170432345640526734830204105543

[ [ 0, 5.54753, 5.54753 ], [ 5.54753, 0, 5.54753 ], [ 5.54753, 5.54753, 0 ] ]

[ [ 0, 0, 0 ], [ 5.54753, 5.54753, 5.54753 ], [ 2.773765, 2.773765, 2.773765 ], [ 8.321295, 8.321295, 8.321295 ], [ 8.2218832624, 5.54753, 5.54753 ], [ 5.54753, 2.8731767376, 5.54753 ], [ 5.54753, 8.2218832624, 5.54753 ], [ 5.54753, 5.54753, 8.2218832624 ], [ 5.54753, 5.54753, 2.8731767376 ], [ 2.8731767376, 5.54753, 5.54753 ] ]

[ true, true, true ]

Al6KrTe2Tl

A6B2CD

[ "Al", "Kr", "Te", "Tl" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 36, 81, 52, 52, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8545" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4435525258031597396078933

4435525258031597396078933775022370120729868937119361913187785932485448528903210809715733731606881198008787513693826212751903236133820772779132693664664911

2025-04-16T16:04:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.28878

null

CO_1281584532015935781728636

12815845320159357817286368402276501244877516564899092920842912721323789198716170156593041102962824775797562681863673842348535907137208424436558485515142998

9024000673203427252644297789751790480370954863497521685164522910238081650009696738506651833238436423351300647822196027429984067045853302756670679778409110

[ [ 0, 4.358385, 4.358385 ], [ 4.358385, 0, 4.358385 ], [ 4.358385, 4.358385, 0 ] ]

[ [ 0, 0, 0 ], [ 6.412927689000001, 4.358385, 4.358385 ], [ 4.358385, 2.303842311, 4.358385 ], [ 4.358385, 6.412927689000001, 4.358385 ], [ 4.358385, 4.358385, 6.412927689000001 ], [ 4.358385, 4.358385, 2.303842311 ], [ 2.303842311, 4.358385, 4.358385 ], [ 4.358385, 4.358385, 4.358385 ], [ 2.1791925, 2.1791925, 2.1791925 ], [ 6.5375775, 6.5375775, 6.5375775 ] ]

[ true, true, true ]

N2OPSi6

A6B2CD

[ "N", "O", "P", "Si" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 15, 14, 14, 14, 14, 14, 14, 8, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9081" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4436831551548617232825017

4436831551548617232825017312383447506547138173492785931136949958727499234148022014301788332160928052281047646066633369438069110086641362926886397807209528

2025-04-16T17:11:15

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.805767

null

CO_1334534225341353686142655

1334534225341353686142655014678642073543903013977063625271706297830253751064407958830417541903558257876876428232398836574837892357209448617274408484111966

3984261083390795026092032753471612326527062904756043875719781398925729539768710347315093998229614815346433770853551807398279828672590056883223985639719070

[ [ 0, 3.67186, 3.67186 ], [ 3.67186, 0, 3.67186 ], [ 3.67186, 3.67186, 0 ] ]

[ [ 1.83593, 1.83593, 1.83593 ], [ 5.50779, 5.50779, 5.50779 ], [ 0, 0, 0 ], [ 3.67186, 3.67186, 3.67186 ], [ 5.504338451600001, 3.67186, 3.67186 ], [ 3.6718600000000006, 1.8393815484000002, 3.67186 ], [ 3.67186, 5.504338451600001, 3.6718600000000006 ], [ 3.6718600000000006, 3.6718600000000006, 5.504338451600001 ], [ 3.67186, 3.67186, 1.8393815484000002 ], [ 1.8393815484000002, 3.6718600000000006, 3.6718600000000006 ] ]

[ true, true, true ]

C2AlGeO6

AlC2GeO6

A6B2CD

[ "Al", "C", "Ge", "O" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 6, 6, 32, 13, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4126" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}

PO_4988190693457809046031286

4988190693457809046031286698297973478742374448179103975299103575380199181644382121591250268356532504975542920459842294743365418457073801458374652550886501

2025-04-16T19:56:37

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.695803

null

CO_1999815791466833523526924

1999815791466833523526924437469146932869322692735111106238749395466254277899186766357491238534655245559444140465264636930171454890822353497461055028696232

10062640210115315538983346077828400176575898793006240420409427142040941729928089062267887102425876757116523345436697384473805556004399595829326218816191258

[ [ 0, 5.38685, 5.38685 ], [ 5.38685, 0, 5.38685 ], [ 5.38685, 5.38685, 0 ] ]

[ [ 8.375151169, 5.38685, 5.38685 ], [ 5.38685, 2.398548831, 5.38685 ], [ 5.38685, 8.375151169, 5.38685 ], [ 5.38685, 5.38685, 8.375151169 ], [ 5.38685, 5.38685, 2.398548831 ], [ 2.398548831, 5.38685, 5.38685 ], [ 2.693425, 2.693425, 2.693425 ], [ 8.080275, 8.080275, 8.080275 ], [ 5.38685, 5.38685, 5.38685 ], [ 0, 0, 0 ] ]

[ true, true, true ]

BaNa6NeSi2

A6B2CD

[ "Ba", "Na", "Ne", "Si" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 11, 11, 11, 11, 11, 11, 14, 14, 56, 10 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7939" ]

null

data/MD/7416/MD_3729522099721817188397416.json

null

{"input": {"encut": {"value": 600, "unit": "eV"}, "kpoints": "3 x 3 x 3"}, "hash": "3729522099721817188397416740516810902027432225271784584363856857132107150877135363641369004947328165181781344107197484170910728217675499016271602255113675", "id": "MD_3729522099721817188397416"}