colabfit/ABC2D6-16_PRL_2018 · Datasets at Hugging Face

PO_4937019967137762456642552

4937019967137762456642552796874554023762952918676224569066466293627115300277713694963202839918036541299317754230191587871869790118967556651016447643035171

2025-04-16T18:46:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.910721

null

CO_9305617005418378229321575

9305617005418378229321575185613062598918719009106798410312921962528964287282892034862060423252328615257495689816522138298058796058759442394165578616825882

3544652910620210952218721415243823496612960027137243550837381030032774229192300799303036325500454831103018945162860951666807606502695765856059101688353130

[ [ 0, 4.65851, 4.65851 ], [ 4.65851, 0, 4.65851 ], [ 4.65851, 4.65851, 0 ] ]

[ [ 0, 0, 0 ], [ 6.8529477206, 4.65851, 4.65851 ], [ 4.65851, 2.4640722794, 4.65851 ], [ 4.65851, 6.8529477206, 4.65851 ], [ 4.65851, 4.65851, 6.8529477206 ], [ 4.65851, 4.65851, 2.4640722794 ], [ 2.4640722794, 4.65851, 4.65851 ], [ 2.329255, 2.329255, 2.329255 ], [ 6.987765, 6.987765, 6.987765 ], [ 4.65851, 4.65851, 4.65851 ] ]

[ true, true, true ]

Ge6NPSn2

A6B2CD

[ "Ge", "N", "P", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 15, 32, 32, 32, 32, 32, 32, 50, 50, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6268" ]

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_4939226548180726923275487

493922654818072692327548793695491613574586274059793051327009276006098955307857975867673542742044078787251373250733294824857013550135977149340130954636147

2025-04-16T21:27:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.702827

null

CO_2268177015967894550026286

2268177015967894550026286796418231245432805178308548023650919646266193184266176443977099239767878658764212236342215402137493381141050506313276682947964323

5495613247245293999424957951064112926744669805769610096066066738231189292764942718539193511224380896892424690546135909709431223557132892691670041500062453

[ [ 0, 6.470655, 6.470655 ], [ 6.470655, 0, 6.470655 ], [ 6.470655, 6.470655, 0 ] ]

[ [ 6.470655, 6.470655, 6.470655 ], [ 0, 0, 0 ], [ 3.2353275, 3.2353275, 3.2353275 ], [ 9.7059825, 9.7059825, 9.7059825 ], [ 9.3807673797, 6.470655, 6.470655 ], [ 6.470655, 3.5605426202999997, 6.470655 ], [ 6.470655, 9.3807673797, 6.470655 ], [ 6.470655, 6.470655, 9.3807673797 ], [ 6.470655, 6.470655, 3.5605426202999997 ], [ 3.5605426202999997, 6.470655, 6.470655 ] ]

[ true, true, true ]

ArBr2MgXe6

A6B2CD

[ "Ar", "Br", "Mg", "Xe" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 12, 18, 35, 35, 54, 54, 54, 54, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3329" ]

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_4939340311201802933594715

4939340311201802933594715427141137871474535832198113897894705924093967356498467411368353992579525706698222615642474412830404401665868900421808084077540525

2025-04-17T18:48:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

18.859659

null

CO_6898301159385417337159520

6898301159385417337159520932955360897971147117886509352847032226079420362017881655751724701863843490346537710890955215398478244441136770365506378099260459

6376701620619493611624668826412216842437688134523690370145027262054520714232873174819723778557321751093276524403183007563561436503897474622689723252739980

[ [ 0, 5.107145, 5.107145 ], [ 5.107145, 0, 5.107145 ], [ 5.107145, 5.107145, 0 ] ]

[ [ 0, 0, 0 ], [ 2.5535725, 2.5535725, 2.5535725 ], [ 7.6607175000000005, 7.6607175000000005, 7.6607175000000005 ], [ 7.344687367400001, 5.107145, 5.107145 ], [ 5.107145, 2.8696026326000004, 5.107145 ], [ 5.107145, 7.344687367400001, 5.107145 ], [ 5.107145, 5.107145, 7.344687367400001 ], [ 5.107145, 5.107145, 2.8696026326000004 ], [ 2.8696026326000004, 5.107145, 5.107145 ], [ 5.107145, 5.107145, 5.107145 ] ]

[ true, true, true ]

B2ClKS6

A6B2CD

[ "B", "Cl", "K", "S" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 19, 5, 5, 16, 16, 16, 16, 16, 16, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10565" ]

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_4939827918584750799073101

4939827918584750799073101777335940386154016707945165551956789077711901912416612384549869937596083061507394173636395761703930912071159637720417574422763590

2025-04-16T16:33:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

24.170827

null

CO_3581552347311099336657386

3581552347311099336657386294114587127541276514726785963245961867903629783125633570753197038954886029363215264865569854731856618179102208990377025390076589

817899407410667459660774873927869422806566334290300825259814027367585107081417007771093932723412711417964234999375418919360136948104146147270863985934493

[ [ 0, 3.96541, 3.96541 ], [ 3.96541, 0, 3.96541 ], [ 3.96541, 3.96541, 0 ] ]

[ [ 0, 0, 0 ], [ 1.982705, 1.982705, 1.982705 ], [ 5.948115, 5.948115, 5.948115 ], [ 5.770068091, 3.96541, 3.96541 ], [ 3.96541, 2.160751909, 3.96541 ], [ 3.96541, 5.770068091, 3.96541 ], [ 3.96541, 3.96541, 5.770068091 ], [ 3.96541, 3.96541, 2.160751909 ], [ 2.160751909, 3.96541, 3.96541 ], [ 3.96541, 3.96541, 3.96541 ] ]

[ true, true, true ]

C6As2PSb

As2C6PSb

A6B2CD

[ "As", "C", "P", "Sb" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 33, 33, 6, 6, 6, 6, 6, 6, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5174" ]

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_4930832975968146558533677

4930832975968146558533677754286461079220074600115604249304087804919802853804486258096619056877550765792250118508089669077617361398178868304044806300954849

2025-04-16T21:52:07

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

21.702847

null

CO_2481900557253378068970118

2481900557253378068970118683801331999163211296125419582351988670039650551999970362134277781697743767754401887844824718456222392716607683239669294115564159

4246976826996302362190793972270587573362483070800933841387171153524281456910368386454527583290221322377488042871771690963536910889958573031934646609163820

[ [ 0, 4.152325, 4.152325 ], [ 4.152325, 0, 4.152325 ], [ 4.152325, 4.152325, 0 ] ]

[ [ 4.152325, 4.152325, 4.152325 ], [ 2.0761625, 2.0761625, 2.0761625 ], [ 6.2284875, 6.2284875, 6.2284875 ], [ 0, 0, 0 ], [ 6.201912620000001, 4.152325, 4.152325 ], [ 4.152325, 2.1027373799999998, 4.152325 ], [ 4.152325, 6.201912620000001, 4.152325 ], [ 4.152325, 4.152325, 6.201912620000001 ], [ 4.152325, 4.152325, 2.1027373799999998 ], [ 2.1027373799999998, 4.152325, 4.152325 ] ]

[ true, true, true ]

N6S2SbSn

A6B2CD

[ "N", "S", "Sb", "Sn" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 51, 16, 16, 50, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3950" ]

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_4930564406709034150329527

4930564406709034150329527450235415215448823106287959920018189998376893562668541322457083286834147182867588536634899164353116815678439018362062893643593493

2025-04-16T16:50:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.201802

null

CO_2216259262417980753742696

2216259262417980753742696529969073804203484214462399595900490298975943752191842988554356545752044882348938574743048355428973164670518364466152684303602325

11377050070700650615038586785798728456995359856676071352948427226806427801829500709989678972161340100804199753075025112085569894054810147009775456262031229

[ [ 0, 5.12035, 5.12035 ], [ 5.12035, 0, 5.12035 ], [ 5.12035, 5.12035, 0 ] ]

[ [ 0, 0, 0 ], [ 5.12035, 5.12035, 5.12035 ], [ 2.560175, 2.560175, 2.560175 ], [ 7.680525, 7.680525, 7.680525 ], [ 7.8020821090000005, 5.12035, 5.12035 ], [ 5.12035, 2.4386178910000003, 5.12035 ], [ 5.12035, 7.8020821090000005, 5.12035 ], [ 5.12035, 5.12035, 7.8020821090000005 ], [ 5.12035, 5.12035, 2.4386178910000003 ], [ 2.4386178910000003, 5.12035, 5.12035 ] ]

[ true, true, true ]

Al6AsGa2Sn

A6B2CD

[ "Al", "As", "Ga", "Sn" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 33, 50, 31, 31, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5574", "TrainingSet_3718" ]

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_4932553055354192924740038

4932553055354192924740038697566400022478055906408262826360054877903384573911195264646972256648369103342671300007161210976664802731424794010066133112328599

2025-04-16T21:51:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.658463

null

CO_7128195475873525513696750

7128195475873525513696750530325950128322864412675495296201360689983961196933818889345290427372045730345267205432730466293414857061233558823579857694237063

7916372227991158909988691323800184896734026036136772231464378014528623765948797164739682884681100569287759601109536114251596928506704654598118384131404835

[ [ 0, 5.28531, 5.28531 ], [ 5.28531, 0, 5.28531 ], [ 5.28531, 5.28531, 0 ] ]

[ [ 5.28531, 5.28531, 5.28531 ], [ 8.2909600908, 5.28531, 5.28531 ], [ 5.28531, 2.2796599092, 5.28531 ], [ 5.28531, 8.2909600908, 5.28531 ], [ 5.28531, 5.28531, 8.2909600908 ], [ 5.28531, 5.28531, 2.2796599092 ], [ 2.2796599092, 5.28531, 5.28531 ], [ 0, 0, 0 ], [ 2.642655, 2.642655, 2.642655 ], [ 7.927965, 7.927965, 7.927965 ] ]

[ true, true, true ]

Kr2Mg6OSb

A6B2CD

[ "Kr", "Mg", "O", "Sb" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 12, 12, 12, 12, 12, 12, 8, 36, 36 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2869" ]

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_1004008823953219926732080

100400882395321992673208007649502246415207592552873618771482438577688114704855576480332815666432012830463676268362873811135400041192275927458690328937907

2025-04-16T21:14:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

29.055436

null

CO_2634362263737861032018848

2634362263737861032018848750572327577176385117984016179680030097787271552956839908233889530458084569566148339150464781701658390974652441575038778301571046

11022415324752181333869310938770877165741347398283219047551527972810543430908084787479421778111901183029151522041266509598205025916467198935241393613467780

[ [ 0, 3.865495, 3.865495 ], [ 3.865495, 0, 3.865495 ], [ 3.865495, 3.865495, 0 ] ]

[ [ 3.865495, 3.865495, 3.865495 ], [ 6.007133849800001, 3.865495, 3.865495 ], [ 3.8654950000000006, 1.7238561502, 3.865495 ], [ 3.865495, 6.007133849800001, 3.8654950000000006 ], [ 3.8654950000000006, 3.8654950000000006, 6.007133849800001 ], [ 3.865495, 3.865495, 1.7238561502 ], [ 1.7238561502, 3.8654950000000006, 3.8654950000000006 ], [ 1.9327475, 1.9327475, 1.9327475 ], [ 5.798242500000001, 5.798242500000001, 5.798242500000001 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6Al2OSb

Al2C6OSb

A6B2CD

[ "Al", "C", "O", "Sb" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 6, 6, 6, 6, 6, 6, 13, 13, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4149" ]

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_1004096342626733667580314

10040963426267336675803141805524486652912696310182413843190191704142143675704988120774394080980952310573974538834856825569801227789586671449062619514012042

2025-04-16T22:04:30

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.735017

null

CO_2523267265293508985384349

2523267265293508985384349789166188856591193005021323820110572759658424870556215153439647313718447565580006261520266765676534994126396836992407275986620249

3098501263851728333226719742983449473561189225973086397340742814990852683038017391567014564133922747778669323698769664693890073748867639964529865081263809

[ [ 0, 4.48177, 4.48177 ], [ 4.48177, 0, 4.48177 ], [ 4.48177, 4.48177, 0 ] ]

[ [ 6.7961560279999995, 4.48177, 4.48177 ], [ 4.48177, 2.167383972, 4.48177 ], [ 4.48177, 6.7961560279999995, 4.48177 ], [ 4.48177, 4.48177, 6.7961560279999995 ], [ 4.48177, 4.48177, 2.167383972 ], [ 2.167383972, 4.48177, 4.48177 ], [ 0, 0, 0 ], [ 4.48177, 4.48177, 4.48177 ], [ 2.240885, 2.240885, 2.240885 ], [ 6.722655, 6.722655, 6.722655 ] ]

[ true, true, true ]

AlO2P6S

A6B2CD

[ "Al", "O", "P", "S" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 15, 15, 15, 15, 15, 15, 16, 13, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_10901" ]

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_1004053914397067495410294

10040539143970674954102949154750151038890150669091617859493769972156220139945854140301044789939122273255475367931694173814634085817278972610884470043530202

2025-04-17T18:06:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-13.898112

null

CO_1150521264114461359344947

11505212641144613593449472349419161059870200332053949645668755100665797093270589909532384247281555089178121352417137994919336213634445944946257237640365892

5577218616422162834477129948342804174551780799149318617959360995339773630173846761546564878879835162476769888210964086927938214661891901974774344055149211

[ [ 0, 3.805925, 3.805925 ], [ 3.805925, 0, 3.805925 ], [ 3.805925, 3.805925, 0 ] ]

[ [ 1.9029625, 1.9029625, 1.9029625 ], [ 5.7088874999999994, 5.7088874999999994, 5.7088874999999994 ], [ 3.805925, 3.805925, 3.805925 ], [ 0, 0, 0 ], [ 5.7052338119999995, 3.8059249999999993, 3.8059249999999993 ], [ 3.805925, 1.9066161879999997, 3.8059249999999993 ], [ 3.8059249999999993, 5.7052338119999995, 3.805925 ], [ 3.805925, 3.805925, 5.7052338119999995 ], [ 3.8059249999999993, 3.8059249999999993, 1.9066161879999997 ], [ 1.9066161879999997, 3.805925, 3.805925 ] ]

[ true, true, true ]

AlGeO6Sb2

A6B2CD

[ "Al", "Ge", "O", "Sb" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 51, 51, 32, 13, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_10829" ]

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_1004003493896850295753846

10040034938968502957538466192840495543974981953626461144180189600526601107925370006436817813691989444810973031116783431743968691040449889037643636227706434

2025-04-16T19:57:32

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

14.866917

null

CO_1310740929048399890367352

13107409290483998903673523523321243379914707322487897474540515466509099169852994018827155322939925139810137522892493778647798288410699882539045870108474252

4107857507236089918323210026941694022422398564207129220081786730385122676311889280302784354612873976486027282411425584120888417113887381811587796994843851

[ [ 0, 5.234845, 5.234845 ], [ 5.234845, 0, 5.234845 ], [ 5.234845, 5.234845, 0 ] ]

[ [ 5.234845, 5.234845, 5.234845 ], [ 7.8426353851999995, 5.234845, 5.234845 ], [ 5.234845, 2.6270546147999996, 5.234845 ], [ 5.234845, 7.8426353851999995, 5.234845 ], [ 5.234845, 5.234845, 7.8426353851999995 ], [ 5.234845, 5.234845, 2.6270546147999996 ], [ 2.6270546147999996, 5.234845, 5.234845 ], [ 0, 0, 0 ], [ 2.6174225, 2.6174225, 2.6174225 ], [ 7.8522675, 7.8522675, 7.8522675 ] ]

[ true, true, true ]

GaN2SSn6

A6B2CD

[ "Ga", "N", "S", "Sn" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 16, 50, 50, 50, 50, 50, 50, 31, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1279" ]

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_1004005754355743042358171

10040057543557430423581710948077554903207926309690362894580013766741888091058827276959961229635067271919188222402179828977224360546081522657603104250040026

2025-04-17T18:48:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.630101

null

CO_6286851594922573630346418

6286851594922573630346418517572138424010555176704924010602045518801093301766335637630625600774551917353241613797281143163886234994096501676498933397692730

8127890012065107176260184920505529237508975437220199661048716581036845585957205598171481961095452449412650888413852756281730027744271097733437946923258062

[ [ 0, 5.69997, 5.69997 ], [ 5.69997, 0, 5.69997 ], [ 5.69997, 5.69997, 0 ] ]

[ [ 2.849985, 2.849985, 2.849985 ], [ 8.549955, 8.549955, 8.549955 ], [ 0, 0, 0 ], [ 7.975056025800001, 5.69997, 5.69997 ], [ 5.69997, 3.4248839742, 5.69997 ], [ 5.69997, 7.975056025800001, 5.69997 ], [ 5.69997, 5.69997, 7.975056025800001 ], [ 5.69997, 5.69997, 3.4248839742 ], [ 3.4248839742, 5.69997, 5.69997 ], [ 5.69997, 5.69997, 5.69997 ] ]

[ true, true, true ]

Al6Cs2LiSr

A6B2CD

[ "Al", "Cs", "Li", "Sr" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 55, 55, 38, 13, 13, 13, 13, 13, 13, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1303" ]

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_1004248013646447650103220

1004248013646447650103220671647787652419967658118465305259172158366593195554096025190776167596419610270583749583219706317119148866392565270790477830451195

2025-04-16T22:04:30

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

24.18365

null

CO_1675217622030752236591375

1675217622030752236591375575549131712629038801918392401183515164626142607511904349011104910751267180420732851374690745934908547762447998249809634027158475

6702158888220081050131864626845226452499465145803437316057138932857596233287045953343294596867053970524807746412930383390105883826654683772245363922847871

[ [ 0, 4.120275, 4.120275 ], [ 4.120275, 0, 4.120275 ], [ 4.120275, 4.120275, 0 ] ]

[ [ 2.0601375, 2.0601375, 2.0601375 ], [ 6.180412500000001, 6.180412500000001, 6.180412500000001 ], [ 4.120275, 4.120275, 4.120275 ], [ 5.8904275455, 4.120275, 4.120275 ], [ 4.120275, 2.3501224545, 4.120275 ], [ 4.120275, 5.8904275455, 4.120275 ], [ 4.120275, 4.120275, 5.8904275455 ], [ 4.120275, 4.120275, 2.3501224545 ], [ 2.3501224545, 4.120275, 4.120275 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6InPb2S

A6B2CD

[ "C", "In", "Pb", "S" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 82, 82, 16, 6, 6, 6, 6, 6, 6, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7180" ]

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_1004218956615181694418245

10042189566151816944182453512481650809083140280405895740572183318061280687108233463581988374730588960364405333040310246818128165447214646168680127386714008

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.740873

null

CO_1141171497654719993385222

11411714976547199933852220802822522409826370749765077696974054984912574350334726683204911389271357119172755512975743501073622168200928066850421554148893468

12831479243892085635162935556663062871729156728302423447016167348648604451737409029681398332669847875773537162858306420452196282957410157456456289466265209

[ [ 0, 5.36998, 5.36998 ], [ 5.36998, 0, 5.36998 ], [ 5.36998, 5.36998, 0 ] ]

[ [ 0, 0, 0 ], [ 2.68499, 2.68499, 2.68499 ], [ 8.05497, 8.05497, 8.05497 ], [ 7.6631762592, 5.36998, 5.36998 ], [ 5.36998, 3.0767837408000003, 5.36998 ], [ 5.36998, 7.6631762592, 5.36998 ], [ 5.36998, 5.36998, 7.6631762592 ], [ 5.36998, 5.36998, 3.0767837408000003 ], [ 3.0767837408000003, 5.36998, 5.36998 ], [ 5.36998, 5.36998, 5.36998 ] ]

[ true, true, true ]

Ca2NSn6Sr

A6B2CD

[ "Ca", "N", "Sn", "Sr" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 38, 20, 20, 50, 50, 50, 50, 50, 50, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_208" ]

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_1004496382913156468385936

10044963829131564683859364912351667431391943612903504102156165938432871727411863946722830127216863530954799886349236115954153194501789701023161267789265254

2025-04-16T20:58:52

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

25.173245

null

CO_4427037226134584166819783

4427037226134584166819783812017246819562113581238335221507851503722046434604425826954813205582817473667270184734154941395618041819075220352024617048775615

1392070625264906683771180057793034317521451536495710750040508390179566223000481805094462179675500006710397091236412456674270950194508347651923155953966502

[ [ 0, 3.611805, 3.611805 ], [ 3.611805, 0, 3.611805 ], [ 3.611805, 3.611805, 0 ] ]

[ [ 3.611805, 3.611805, 3.611805 ], [ 0, 0, 0 ], [ 1.8059025, 1.8059025, 1.8059025 ], [ 5.4177075, 5.4177075, 5.4177075 ], [ 5.3136152799, 3.611805, 3.611805 ], [ 3.6118049999999995, 1.9099947200999998, 3.611805 ], [ 3.611805, 5.3136152799, 3.6118049999999995 ], [ 3.6118049999999995, 3.6118049999999995, 5.3136152799 ], [ 3.611805, 3.611805, 1.9099947200999998 ], [ 1.9099947200999998, 3.6118049999999995, 3.6118049999999995 ] ]

[ true, true, true ]

C2GeN6P

A6B2CD

[ "C", "Ge", "N", "P" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 15, 32, 6, 6, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8897" ]

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_1004358973228634848873415

10043589732286348488734152230141150397555961390664995654821463013368399026541175663692199312299312513464720996179484288617151543844612694877618039953948316

2025-04-16T17:18:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.008369

null

CO_1053267926153842171993802

1053267926153842171993802974827384288879784945560387159144685749623207350076736165770428575170512750375697939304123602728603149952860708365346636666755851

2086117406592002139036964446628101766737434076699771721529172206357437590550028004648043484699681242741524916282603934195828984891066015237523849295602065

[ [ 0, 5.69701, 5.69701 ], [ 5.69701, 0, 5.69701 ], [ 5.69701, 5.69701, 0 ] ]

[ [ 5.69701, 5.69701, 5.69701 ], [ 0, 0, 0 ], [ 8.441829418, 5.69701, 5.69701 ], [ 5.69701, 2.9521905819999996, 5.69701 ], [ 5.69701, 8.441829418, 5.69701 ], [ 5.69701, 5.69701, 8.441829418 ], [ 5.69701, 5.69701, 2.9521905819999996 ], [ 2.9521905819999996, 5.69701, 5.69701 ], [ 2.848505, 2.848505, 2.848505 ], [ 8.545515, 8.545515, 8.545515 ] ]

[ true, true, true ]

Li2MgSn6Te

A6B2CD

[ "Li", "Mg", "Sn", "Te" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 12, 52, 50, 50, 50, 50, 50, 50, 3, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9133" ]

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_1004362945828336301460175

10043629458283363014601758712926319138294854793220872964853583731199980188313031474148076028330421774200400468269789491685797359753328828985495877234700180

2025-04-16T21:12:08

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-11.696639

null

CO_9830713103656808723464732

983071310365680872346473295569700242724832001956925261608643498609963257816981905101567660882189025654768840922871622798914979870467054059835309552488219

1192919802356954040922103191443839020308477037829805107644737675499499808786037802953197459000750685772184332127571772670302837492838185582293359966760188

[ [ 0, 5.75508, 5.75508 ], [ 5.75508, 0, 5.75508 ], [ 5.75508, 5.75508, 0 ] ]

[ [ 2.87754, 2.87754, 2.87754 ], [ 8.632620000000001, 8.632620000000001, 8.632620000000001 ], [ 0, 0, 0 ], [ 8.6634672288, 5.75508, 5.75508 ], [ 5.75508, 2.8466927712000003, 5.75508 ], [ 5.75508, 8.6634672288, 5.75508 ], [ 5.75508, 5.75508, 8.6634672288 ], [ 5.75508, 5.75508, 2.8466927712000003 ], [ 2.8466927712000003, 5.75508, 5.75508 ], [ 5.75508, 5.75508, 5.75508 ] ]

[ true, true, true ]

Br6CaCs2He

A6B2CD

[ "Br", "Ca", "Cs", "He" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 55, 55, 20, 35, 35, 35, 35, 35, 35, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9383" ]

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_1004387188669051517934583

10043871886690515179345832672533791819031087135432049781080446822953678049738281292771384958962882945553309799539352631620291134013010857283407184500951580

2025-04-16T15:44:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.000262

null

CO_1100566069924503203538922

11005660699245032035389220436549911538690901427261246248309648086613240534731586082596365496156134031942943191929238133978423621977741799683693814339252596

7009785569521279221504704181574757468273474651927768637861579253326070262813094871590647823253323522442365336036713765593130021701525030171886581252854080

[ [ 0, 7.127545, 7.127545 ], [ 7.127545, 0, 7.127545 ], [ 7.127545, 7.127545, 0 ] ]

[ [ 3.5637725, 3.5637725, 3.5637725 ], [ 10.6913175, 10.6913175, 10.6913175 ], [ 7.127545, 7.127545, 7.127545 ], [ 0, 0, 0 ], [ 10.9918147972, 7.127545, 7.127545 ], [ 7.127545, 3.2632752028, 7.127545 ], [ 7.127545, 10.9918147972, 7.127545 ], [ 7.127545, 7.127545, 10.9918147972 ], [ 7.127545, 7.127545, 3.2632752028 ], [ 3.2632752028, 7.127545, 7.127545 ] ]

[ true, true, true ]

Ar6GeIPb2

A6B2CD

[ "Ar", "Ge", "I", "Pb" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 82, 82, 53, 32, 18, 18, 18, 18, 18, 18 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3079" ]

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_1004536369476511111554416

1004536369476511111554416022734662451493289563672286297464321096088189123952487838863554664844657621400826047296203453052682866643582740914108891047032369

2025-04-16T18:43:13

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.333252

null

CO_1121868460802798489673359

11218684608027984896733599315328262823674265932209181927878231869303790483519267789652641975142336333049470773382198843968687573270301810405081167292356842

3003428803378100217269409088632444695516862478035451485420914802918013805722085819094280657540018871744353063984733679042493639016241989648763146713209848

[ [ 0, 5.130285, 5.130285 ], [ 5.130285, 0, 5.130285 ], [ 5.130285, 5.130285, 0 ] ]

[ [ 7.455330162, 5.130285, 5.130285 ], [ 5.130285, 2.8052398379999994, 5.130285 ], [ 5.130285, 7.455330162, 5.130285 ], [ 5.130285, 5.130285, 7.455330162 ], [ 5.130285, 5.130285, 2.8052398379999994 ], [ 2.8052398379999994, 5.130285, 5.130285 ], [ 0, 0, 0 ], [ 5.130285, 5.130285, 5.130285 ], [ 2.5651425, 2.5651425, 2.5651425 ], [ 7.695427499999999, 7.695427499999999, 7.695427499999999 ] ]

[ true, true, true ]

ArAs6Bi2Si

A6B2CD

[ "Ar", "As", "Bi", "Si" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 33, 33, 33, 33, 33, 33, 18, 14, 83, 83 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2434" ]

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_1004744659914406384270483

10047446599144063842704838345403175658843278181127571796358687750206586332361311564363506228437880035130748916463132542211745554689002187770872380212954342

2025-04-16T17:52:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.016094

null

CO_8783164909892230899692935

8783164909892230899692935528195653656805423549279548462904048836460993963956047118925233684207736678686616534527526477330255961232863207144724352777667118

3271877911240569570060936568649011179241039272944582323316651894728822184024072000315840434232554407540589514481932429559294742438715138244818260997140796

[ [ 0, 5.337345, 5.337345 ], [ 5.337345, 0, 5.337345 ], [ 5.337345, 5.337345, 0 ] ]

[ [ 2.6686725, 2.6686725, 2.6686725 ], [ 8.0060175, 8.0060175, 8.0060175 ], [ 7.2614578725, 5.337345, 5.337345 ], [ 5.337345, 3.4132321274999997, 5.337345 ], [ 5.337345, 7.2614578725, 5.337345 ], [ 5.337345, 5.337345, 7.2614578725 ], [ 5.337345, 5.337345, 3.4132321274999997 ], [ 3.4132321274999997, 5.337345, 5.337345 ], [ 5.337345, 5.337345, 5.337345 ], [ 0, 0, 0 ] ]

[ true, true, true ]

ClKr2NSi6

A6B2CD

[ "Cl", "Kr", "N", "Si" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 36, 36, 14, 14, 14, 14, 14, 14, 7, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9374" ]

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_1004767926750054370004159

10047679267500543700041592859022172453935334329048611672590763475936454825090587014847041925797085114900878020088341777796882626729336482232974076762922917

2025-04-16T16:25:26

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

17.845161

null

CO_7187012453567224348735608

718701245356722434873560877992083412688171550804661408356130515387343339269738911795488785221593816217386843000824437798878098367182611368743541620046964

11469596287962829286241515358065113832609005748009771520448287290525688383421635495019952753245981348913733991571556281586156238177553720143714620607407777

[ [ 0, 5.27702, 5.27702 ], [ 5.27702, 0, 5.27702 ], [ 5.27702, 5.27702, 0 ] ]

[ [ 8.095370841600001, 5.27702, 5.27702 ], [ 5.27702, 2.4586691584, 5.27702 ], [ 5.27702, 8.095370841600001, 5.27702 ], [ 5.27702, 5.27702, 8.095370841600001 ], [ 5.27702, 5.27702, 2.4586691584 ], [ 2.4586691584, 5.27702, 5.27702 ], [ 5.27702, 5.27702, 5.27702 ], [ 0, 0, 0 ], [ 2.63851, 2.63851, 2.63851 ], [ 7.91553, 7.91553, 7.91553 ] ]

[ true, true, true ]

C2BGePb6

BC2GePb6

A6B2CD

[ "B", "C", "Ge", "Pb" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 82, 82, 82, 82, 82, 82, 32, 5, 6, 6 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1184" ]

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_1004747160189273156770055

10047471601892731567700552593020513762192201986250712423922946536463616007106089317380110395518504226959305448862572093810789414654018128767453452359618602

2025-04-16T18:06:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.774047

null

CO_1233813708400214929581089

12338137084002149295810894133749481680969812172915259084689276505066468283753538581175874665918827569601832524942137525265583965960782488221078304945124184

12865921161043788668759538479329466028985251223946285548261716345520849131414826946752850948331485805979493703582974577189432322651430992138521322820508101

[ [ 0, 4.31403, 4.31403 ], [ 4.31403, 0, 4.31403 ], [ 4.31403, 4.31403, 0 ] ]

[ [ 6.389250991199999, 4.31403, 4.31403 ], [ 4.31403, 2.2388090087999997, 4.31403 ], [ 4.31403, 6.389250991199999, 4.31403 ], [ 4.31403, 4.31403, 6.389250991199999 ], [ 4.31403, 4.31403, 2.2388090087999997 ], [ 2.2388090087999997, 4.31403, 4.31403 ], [ 0, 0, 0 ], [ 2.157015, 2.157015, 2.157015 ], [ 6.471045, 6.471045, 6.471045 ], [ 4.31403, 4.31403, 4.31403 ] ]

[ true, true, true ]

Al2OP6S

A6B2CD

[ "Al", "O", "P", "S" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 15, 15, 15, 15, 15, 15, 16, 13, 13, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_10692" ]

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_1004749446666060983367543

10047494466660609833675435578306333956372524661982281272028820528516117724321519948379372533271679660338961338817903474374716509462720511028900662280854825

2025-04-16T16:55:31

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

21.524273

null

CO_1330307683354968630705391

13303076833549686307053915845848839173409495790342684319554331554178187216875751338252394079952819260382382960688915673152785106780918573186938684286769005

7718409970200755812842924701846024652650823112965972314432681498151650832382758826266737144766919770982203478415453651017180125151985287704067216251276843

[ [ 0, 3.899655, 3.899655 ], [ 3.899655, 0, 3.899655 ], [ 3.899655, 3.899655, 0 ] ]

[ [ 5.9521214196, 3.899655, 3.899655 ], [ 3.899655, 1.8471885804000001, 3.899655 ], [ 3.899655, 5.9521214196, 3.899655 ], [ 3.899655, 3.899655, 5.9521214196 ], [ 3.899655, 3.899655, 1.8471885804000001 ], [ 1.8471885804000001, 3.899655, 3.899655 ], [ 0, 0, 0 ], [ 3.899655, 3.899655, 3.899655 ], [ 1.9498275, 1.9498275, 1.9498275 ], [ 5.849482500000001, 5.849482500000001, 5.849482500000001 ] ]

[ true, true, true ]

C6AsPSn2

AsC6PSn2

A6B2CD

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

[ 0.1, 0.6, 0.1, 0.2 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6085" ]

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_1004613776235060819684450

10046137762350608196844504230714222791710888690997311702831101360781338838217373940690878385883804803213237192039985716740758627814613380333695237625354119

2025-04-16T20:11:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

17.078597

null

CO_5458538288373065237378767

5458538288373065237378767635904319822960056951580081377968477823493663176785867212334861199810745181383727565324636294218723906021929972653911873785107591

11044135067581023789696609577795253852262514752284347880882607334684427106704221018157829567808413740434480468880378810619181512486363284181979864529674338

[ [ 0, 4.59984, 4.59984 ], [ 4.59984, 0, 4.59984 ], [ 4.59984, 4.59984, 0 ] ]

[ [ 4.59984, 4.59984, 4.59984 ], [ 0, 0, 0 ], [ 6.6953431104000005, 4.59984, 4.59984 ], [ 4.59984, 2.5043368896000002, 4.59984 ], [ 4.59984, 6.6953431104000005, 4.59984 ], [ 4.59984, 4.59984, 6.6953431104000005 ], [ 4.59984, 4.59984, 2.5043368896000002 ], [ 2.5043368896000002, 4.59984, 4.59984 ], [ 2.29992, 2.29992, 2.29992 ], [ 6.899760000000001, 6.899760000000001, 6.899760000000001 ] ]

[ true, true, true ]

CAsGe6N2

AsCGe6N2

A6B2CD

[ "As", "C", "Ge", "N" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 6, 33, 32, 32, 32, 32, 32, 32, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3947" ]

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_1004601001652399464814301

10046010016523994648143019222111924810906222804715334868543305854871557762929976510798190486364928050155464818461274605645343551780889279611405487740547927

2025-04-17T18:26:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.503588

null

CO_9971231985245487154348811

9971231985245487154348811077994503501353521006808440632731490149359401347008052484420410505637149221564541899800065153400460759156464359135813038337530742

7169446600135660977850573039838411163287870136441966922229434427884067007343940861124577124739395771464211430955778271816019518187713305945715537686742439

[ [ 0, 7.589965, 7.589965 ], [ 7.589965, 0, 7.589965 ], [ 7.589965, 7.589965, 0 ] ]

[ [ 7.589965, 7.589965, 7.589965 ], [ 0, 0, 0 ], [ 11.541452578300001, 7.589965, 7.589965 ], [ 7.589965, 3.6384774216999998, 7.589965 ], [ 7.589965, 11.541452578300001, 7.589965 ], [ 7.589965, 7.589965, 11.541452578300001 ], [ 7.589965, 7.589965, 3.6384774216999998 ], [ 3.6384774216999998, 7.589965, 7.589965 ], [ 3.7949825, 3.7949825, 3.7949825 ], [ 11.3849475, 11.3849475, 11.3849475 ] ]

[ true, true, true ]

Ar6ILi2Mg

A6B2CD

[ "Ar", "I", "Li", "Mg" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 53, 12, 18, 18, 18, 18, 18, 18, 3, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7122" ]

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_1004606023617438393756135

10046060236174383937561357722921185003556675271578955007245499950436138763412044412677601701108267292509351102991596616185927508075169603435626282160942688

2025-04-16T21:29:37

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.264417

null

CO_4776207646310039779152870

4776207646310039779152870475641001934732493548995368650041063448975550806095790528911379261229341453845591072696037443612622350552112575711903302880658368

905081808208302182404453415186412770781852796981313978030842183072038423067340124236222405442132259488522448251629615527759477064638957906909832423177007

[ [ 0, 6.385505, 6.385505 ], [ 6.385505, 0, 6.385505 ], [ 6.385505, 6.385505, 0 ] ]

[ [ 6.385505, 6.385505, 6.385505 ], [ 9.481708664400001, 6.385505, 6.385505 ], [ 6.385505, 3.2893013356000003, 6.385505 ], [ 6.385505, 9.481708664400001, 6.385505 ], [ 6.385505, 6.385505, 9.481708664400001 ], [ 6.385505, 6.385505, 3.2893013356000003 ], [ 3.2893013356000003, 6.385505, 6.385505 ], [ 0, 0, 0 ], [ 3.1927525, 3.1927525, 3.1927525 ], [ 9.5782575, 9.5782575, 9.5782575 ] ]

[ true, true, true ]

ArBr2Kr6Pb

A6B2CD

[ "Ar", "Br", "Kr", "Pb" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 82, 36, 36, 36, 36, 36, 36, 18, 35, 35 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3767" ]

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_1004864949608258238873153

10048649496082582388731539707145399187044498803543022725327480636658277595819246236518059604083048032609855830485133180654172478154184843323766205140709586

2025-04-16T18:26:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.103439

null

CO_1305189266968180946478213

13051892669681809464782133621488796161156280466639242260387442421895802226681815369342698141932211917135992813285166789046984735491138707944404927650847748

10434184521319989822259681356302408494584594868417924205544470030583535803003727033115034124958500886898909673456900512250736882609577133224121990533645004

[ [ 0, 5.05593, 5.05593 ], [ 5.05593, 0, 5.05593 ], [ 5.05593, 5.05593, 0 ] ]

[ [ 2.527965, 2.527965, 2.527965 ], [ 7.583895, 7.583895, 7.583895 ], [ 0, 0, 0 ], [ 7.4406099438, 5.05593, 5.05593 ], [ 5.05593, 2.6712500562000003, 5.05593 ], [ 5.05593, 7.4406099438, 5.05593 ], [ 5.05593, 5.05593, 7.4406099438 ], [ 5.05593, 5.05593, 2.6712500562000003 ], [ 2.6712500562000003, 5.05593, 5.05593 ], [ 5.05593, 5.05593, 5.05593 ] ]

[ true, true, true ]

As6Mg2SbSi

A6B2CD

[ "As", "Mg", "Sb", "Si" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 12, 12, 51, 33, 33, 33, 33, 33, 33, 14 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1657" ]

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_1004886522523729127532564

10048865225237291275325646962134560553667413675971256297604741008485557196544131068596757555518907954955668581321180126978875191524024207248784013628122095

2025-04-16T18:32:26

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.256234

null

CO_5010639744372996701255876

5010639744372996701255876455190571321073268330937305515903734374093553254611514761904274004094336492887833946783777346556863523309796431100349404263358975

12109365975734981822438689842599595709389708949397676717476186137243606486619218424258953909798843423473231432581455389517351803489630548780058270290770953

[ [ 0, 4.99853, 4.99853 ], [ 4.99853, 0, 4.99853 ], [ 4.99853, 4.99853, 0 ] ]

[ [ 7.5035932948, 4.99853, 4.99853 ], [ 4.99853, 2.4934667052, 4.99853 ], [ 4.99853, 7.5035932948, 4.99853 ], [ 4.99853, 4.99853, 7.5035932948 ], [ 4.99853, 4.99853, 2.4934667052 ], [ 2.4934667052, 4.99853, 4.99853 ], [ 0, 0, 0 ], [ 4.99853, 4.99853, 4.99853 ], [ 2.499265, 2.499265, 2.499265 ], [ 7.497795, 7.497795, 7.497795 ] ]

[ true, true, true ]

In2Mg6SSi

A6B2CD

[ "In", "Mg", "S", "Si" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 12, 12, 12, 12, 12, 12, 16, 14, 49, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_904" ]

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_1004826085902958756226396

10048260859029587562263969748781352971728993316348597942691413362220712957865115794837387200874402745413238892755145460249276348246852421175357633918746930

2025-04-16T21:28:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.548445

null

CO_1144302517099208337105064

11443025170992083371050649942289568866238784620792671377865300013033231447905593923452177476065520741267072407131010976091569442938005054705507711994882795

10262053154310299507165102956344234605300859415988131278350853364208910798312407212001538474378051997692918102248397013605625040401283528870888322380264414

[ [ 0, 5.930575, 5.930575 ], [ 5.930575, 0, 5.930575 ], [ 5.930575, 5.930575, 0 ] ]

[ [ 0, 0, 0 ], [ 2.9652875, 2.9652875, 2.9652875 ], [ 8.8958625, 8.8958625, 8.8958625 ], [ 9.2525272805, 5.930575, 5.930575 ], [ 5.930575, 2.6086227195, 5.930575 ], [ 5.930575, 9.2525272805, 5.930575 ], [ 5.930575, 5.930575, 9.2525272805 ], [ 5.930575, 5.930575, 2.6086227195 ], [ 2.6086227195, 5.930575, 5.930575 ], [ 5.930575, 5.930575, 5.930575 ] ]

[ true, true, true ]

ArBr6SbTe2

A6B2CD

[ "Ar", "Br", "Sb", "Te" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 51, 52, 52, 35, 35, 35, 35, 35, 35, 18 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4342" ]

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_1004955909706143324211055

10049559097061433242110551498318819023850564653216399206741516477316197118779235612221734553407940502368963030858322248461652539314379724845363977406426008

2025-04-16T15:23:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

26.412328

null

CO_8307743839299192745205209

8307743839299192745205209400256420432807123604311219355017420200816308140687168023111199398039020857236108714695206871720910325316029310512146685382227003

7091626421483355213424736680360910598589513228074333048045778623119665974124512166068775697662213957032527861512402557739883487179485497357654138101667419

[ [ 0, 4.023785, 4.023785 ], [ 4.023785, 0, 4.023785 ], [ 4.023785, 4.023785, 0 ] ]

[ [ 5.8768989439, 4.023785, 4.023785 ], [ 4.023785, 2.1706710561, 4.023785 ], [ 4.023785, 5.8768989439, 4.023785 ], [ 4.023785, 4.023785, 5.8768989439 ], [ 4.023785, 4.023785, 2.1706710561 ], [ 2.1706710561, 4.023785, 4.023785 ], [ 2.0118925, 2.0118925, 2.0118925 ], [ 6.0356775, 6.0356775, 6.0356775 ], [ 4.023785, 4.023785, 4.023785 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C6P2SiSn

A6B2CD

[ "C", "P", "Si", "Sn" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 6, 6, 6, 6, 6, 6, 15, 15, 14, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3657" ]

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_1003318845740425799032689

10033188457404257990326895225274982562883615349034272891872900911937426145775334724730822799309819195100199100225123785696285575237853737949362678679010998

2025-04-16T18:15:45

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.991017

null

CO_5216811536284336156993434

5216811536284336156993434237568353874628441843663577111423976945354969699120382496824968015191876846249278669900845611699227740468545486188096110627645989

10810480744202503671638560433172923223678159462832473649941604182315362101023486965599277981786687203042219198869103258410088680735104471804062022424878168

[ [ 0, 4.532335, 4.532335 ], [ 4.532335, 0, 4.532335 ], [ 4.532335, 4.532335, 0 ] ]

[ [ 2.2661675, 2.2661675, 2.2661675 ], [ 6.7985025, 6.7985025, 6.7985025 ], [ 0, 0, 0 ], [ 6.7584366586, 4.532335, 4.532335 ], [ 4.532335, 2.3062333413999996, 4.532335 ], [ 4.532335, 6.7584366586, 4.532335 ], [ 4.532335, 4.532335, 6.7584366586 ], [ 4.532335, 4.532335, 2.3062333413999996 ], [ 2.3062333413999996, 4.532335, 4.532335 ], [ 4.532335, 4.532335, 4.532335 ] ]

[ true, true, true ]

GeOS6Sb2

A6B2CD

[ "Ge", "O", "S", "Sb" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 51, 51, 32, 16, 16, 16, 16, 16, 16, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4786" ]

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_1003568850545790416986200

10035688505457904169862005935183479318512352376774756950865686882361863438896870420053762760110699465903418543662981398428486271771745243883200892337357351

2025-04-16T20:12:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.477629

null

CO_6807806846213041615686624

6807806846213041615686624130924340982017119953569906211843909099529936814595223707998705123701707219092736503805258896040572163461466341993697380463226877

8953084173321539793850790447242180723853166102520250293062652308440362446284238256874514904244285489191784615675994963917954626794265361240920919847606129

[ [ 0, 5.31914, 5.31914 ], [ 5.31914, 0, 5.31914 ], [ 5.31914, 5.31914, 0 ] ]

[ [ 0, 0, 0 ], [ 5.31914, 5.31914, 5.31914 ], [ 8.060624756000001, 5.31914, 5.31914 ], [ 5.319140000000001, 2.577655244, 5.31914 ], [ 5.31914, 8.060624756000001, 5.319140000000001 ], [ 5.319140000000001, 5.319140000000001, 8.060624756000001 ], [ 5.31914, 5.31914, 2.577655244 ], [ 2.577655244, 5.319140000000001, 5.319140000000001 ], [ 2.65957, 2.65957, 2.65957 ], [ 7.9787099999999995, 7.9787099999999995, 7.9787099999999995 ] ]

[ true, true, true ]

AsO2PSn6

A6B2CD

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

[ 0.1, 0.2, 0.1, 0.6 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_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_1003593478017601989364860

10035934780176019893648600911025329251332938008197201745359926347011650256699466626529287862111659436821992896011469070607980618226842999785655829871907379

2025-04-16T18:52:56

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.734213

null

CO_4536067632442165195537028

4536067632442165195537028110079735462339668605475065126681688744887060741453544726121908181043452825800522004576958412650016947106726298623554479011174095

1346123094173638154692665837612079324671266132950045612465407151916538187847241450758098522949876634646495195969162876828218068091153183449885948911066235

[ [ 0, 3.474435, 3.474435 ], [ 3.474435, 0, 3.474435 ], [ 3.474435, 3.474435, 0 ] ]

[ [ 3.474435, 3.474435, 3.474435 ], [ 1.7372175, 1.7372175, 1.7372175 ], [ 5.2116525000000005, 5.2116525000000005, 5.2116525000000005 ], [ 0, 0, 0 ], [ 5.1061686534, 3.474435, 3.474435 ], [ 3.474435, 1.8427013466000002, 3.474435 ], [ 3.474435, 5.1061686534, 3.474435 ], [ 3.474435, 3.474435, 5.1061686534 ], [ 3.474435, 3.474435, 1.8427013466000002 ], [ 1.8427013466000002, 3.474435, 3.474435 ] ]

[ true, true, true ]

CN6S2Si

A6B2CD

[ "C", "N", "S", "Si" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 6, 16, 16, 14, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5505" ]

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_1003679443997490695168257

10036794439974906951682571682249945531875223939757722320220659324670737087694190505444539682986774310071860395466074958213337301972655304053619896196573957

2025-04-16T21:22:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.250918

null

CO_1026655541454610359421302

1026655541454610359421302774875709184762181627434719280406520885563364772900008589210738914919840023079126359091610972434455342312484163500700609609755227

6548727463662497488150385179818179476553061304390762032517950648860300922854596078124348200103927779178159617474559966927884410667080043838119451123793334

[ [ 0, 4.476455, 4.476455 ], [ 4.476455, 0, 4.476455 ], [ 4.476455, 4.476455, 0 ] ]

[ [ 6.662128918299999, 4.476455, 4.476455 ], [ 4.476455, 2.2907810816999996, 4.476455 ], [ 4.476455, 6.662128918299999, 4.476455 ], [ 4.476455, 4.476455, 6.662128918299999 ], [ 4.476455, 4.476455, 2.2907810816999996 ], [ 2.2907810816999996, 4.476455, 4.476455 ], [ 2.2382275, 2.2382275, 2.2382275 ], [ 6.714682499999999, 6.714682499999999, 6.714682499999999 ], [ 4.476455, 4.476455, 4.476455 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlN2S6Si

A6B2CD

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

[ 0.1, 0.2, 0.6, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3622" ]

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_1003795442996557327258269

10037954429965573272582696548735694861730476864066602421265529443835056860872036116604128376155358507967740186259133864383836157735443874171469236736725949

2025-04-16T18:44:30

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.939306

null

CO_6582163722374224534909997

6582163722374224534909997067850847745983513476369189295268249726395211828062607232232826731550519335469722068330787522816378146805091836699424209045522764

8893788751967704379584831432780745690692949083969524424156132317639435073188422813350741877325010540678416147291804632707693008345748422091135903214689732

[ [ 0, 4.68404, 4.68404 ], [ 4.68404, 0, 4.68404 ], [ 4.68404, 4.68404, 0 ] ]

[ [ 6.8645543008, 4.68404, 4.68404 ], [ 4.68404, 2.5035256992, 4.68404 ], [ 4.68404, 6.8645543008, 4.68404 ], [ 4.68404, 4.68404, 6.8645543008 ], [ 4.68404, 4.68404, 2.5035256992 ], [ 2.5035256992, 4.68404, 4.68404 ], [ 2.34202, 2.34202, 2.34202 ], [ 7.026060000000001, 7.026060000000001, 7.026060000000001 ], [ 0, 0, 0 ], [ 4.68404, 4.68404, 4.68404 ] ]

[ true, true, true ]

Be6Ca2SeTe

A6B2CD

[ "Be", "Ca", "Se", "Te" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 4, 4, 4, 4, 4, 4, 20, 20, 52, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8769" ]

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_1003955305393700956828689

10039553053937009568286893598051619510227022876959069530079668527905811347731703778130958712394468593707404657804560337479746212579653038611616825814369080

2025-04-16T17:08:59

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.988173

null

CO_7425447303897425976350141

7425447303897425976350141517551545531263790798363856879613576721203889323305243611700255836945025648592879946666500979393150582282884172624488791441277639

8735998926655755039267599626322617517694747684428337803392052864030698933733899615594089194784420624254819389609255356952455914352386304126456234766631254

[ [ 0, 6.217245, 6.217245 ], [ 6.217245, 0, 6.217245 ], [ 6.217245, 6.217245, 0 ] ]

[ [ 0, 0, 0 ], [ 6.217245, 6.217245, 6.217245 ], [ 3.1086225, 3.1086225, 3.1086225 ], [ 9.325867500000001, 9.325867500000001, 9.325867500000001 ], [ 9.389532088800001, 6.217245, 6.217245 ], [ 6.217245, 3.0449579112, 6.217245 ], [ 6.217245, 9.389532088800001, 6.217245 ], [ 6.217245, 6.217245, 9.389532088800001 ], [ 6.217245, 6.217245, 3.0449579112 ], [ 3.0449579112, 6.217245, 6.217245 ] ]

[ true, true, true ]

Bi2IPbSr6

A6B2CD

[ "Bi", "I", "Pb", "Sr" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 82, 53, 83, 83, 38, 38, 38, 38, 38, 38 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8367" ]

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_1003955161667257555529190

10039551616672575555291908605623520299331249498667686410510220055736982345721559302105667954905301039826811091689800675931051399981680860222043891139956298

2025-04-16T20:38:45

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.676198

null

CO_6028450965292564263715046

6028450965292564263715046627111431395549873964890347286261872149659019828370156729557407283263049023636496187034869170690974187012612047523095644393372219

9946659119467242625766703906868991153326193701675845042225635087173194015128280627648409240152642264679775882041950866031740079561988386044549725663225392

[ [ 0, 4.360745, 4.360745 ], [ 4.360745, 0, 4.360745 ], [ 4.360745, 4.360745, 0 ] ]

[ [ 2.1803725, 2.1803725, 2.1803725 ], [ 6.5411174999999995, 6.5411174999999995, 6.5411174999999995 ], [ 6.054196713299999, 4.360745, 4.360745 ], [ 4.360745, 2.6672932866999997, 4.360745 ], [ 4.360745, 6.054196713299999, 4.360745 ], [ 4.360745, 4.360745, 6.054196713299999 ], [ 4.360745, 4.360745, 2.6672932866999997 ], [ 2.6672932866999997, 4.360745, 4.360745 ], [ 0, 0, 0 ], [ 4.360745, 4.360745, 4.360745 ] ]

[ true, true, true ]

ArN6PSr2

A6B2CD

[ "Ar", "N", "P", "Sr" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 38, 38, 7, 7, 7, 7, 7, 7, 18, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4434" ]

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_1004145664846354107613004

10041456648463541076130048640807999210053251416062038518468567522255381235042372003945317131891608948339795084209598439198834389882951505051132181480733830

2025-04-16T17:09:36

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.058642

null

CO_4223075812955287119513728

4223075812955287119513728570889454340316237484867372819135036847864816367985233789920031393568081736787145482019172116960164921761875966709151423206055659

3072458588126313195621304816309408337990743201836880969603512499548711212567422648961642390749468783098051356289801906316258503237929292302403849954771065

[ [ 0, 4.78388, 4.78388 ], [ 4.78388, 0, 4.78388 ], [ 4.78388, 4.78388, 0 ] ]

[ [ 7.2180138216000005, 4.78388, 4.78388 ], [ 4.78388, 2.3497461783999998, 4.78388 ], [ 4.78388, 7.2180138216000005, 4.78388 ], [ 4.78388, 4.78388, 7.2180138216000005 ], [ 4.78388, 4.78388, 2.3497461783999998 ], [ 2.3497461783999998, 4.78388, 4.78388 ], [ 2.39194, 2.39194, 2.39194 ], [ 7.17582, 7.17582, 7.17582 ], [ 4.78388, 4.78388, 4.78388 ], [ 0, 0, 0 ] ]

[ true, true, true ]

As2NOSb6

A6B2CD

[ "As", "N", "O", "Sb" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 51, 51, 51, 51, 51, 51, 33, 33, 8, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1885" ]

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_1005141712580888205467942

10051417125808882054679423956621784686928306750059082401255929809791203199573043362440955527322368001536805175646339918462754361858333411003093084047323195

2025-04-16T18:09:08

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.183412

null

CO_4804491390560841787535368

4804491390560841787535368486817081656527028055853956906266757513558597083171609981464175554390065987045894197943918437944833472920649333333653189461644108

9889816711380060880793330802182098717297029838937292447709990881995577018998661238709541215418586694471774127359356522194024493495565537467359149972533468

[ [ 0, 4.810015, 4.810015 ], [ 4.810015, 0, 4.810015 ], [ 4.810015, 4.810015, 0 ] ]

[ [ 4.810015, 4.810015, 4.810015 ], [ 2.4050075, 2.4050075, 2.4050075 ], [ 7.2150225, 7.2150225, 7.2150225 ], [ 0, 0, 0 ], [ 7.211559289199999, 4.810015, 4.810015 ], [ 4.810015, 2.4084707108, 4.810015 ], [ 4.810015, 7.211559289199999, 4.810015 ], [ 4.810015, 4.810015, 7.211559289199999 ], [ 4.810015, 4.810015, 2.4084707108 ], [ 2.4084707108, 4.810015, 4.810015 ] ]

[ true, true, true ]

Al6GaGeSi2

A6B2CD

[ "Al", "Ga", "Ge", "Si" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 32, 14, 14, 31, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1594" ]

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_1005110162680693460687241

10051101626806934606872418701146190922464910591395029084965664530245586922490162976840953427060878386876659200639087996465964086025055950500714502567266410

2025-04-16T18:08:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

22.813823

null

CO_1016515416544532016641135

1016515416544532016641135377656631294138839691462773892937370951649723982484305893238747273261159769356899543548395168756151544537058576385352458614848826

5004447156190604664122164736287028439122543714798500095964043425959446950556109150939442771040500426782984813847662995894447394822167718785687453685208052

[ [ 0, 4.11138, 4.11138 ], [ 4.11138, 0, 4.11138 ], [ 4.11138, 4.11138, 0 ] ]

[ [ 6.630093615599999, 4.11138, 4.11138 ], [ 4.11138, 1.5926663843999997, 4.11138 ], [ 4.11138, 6.630093615599999, 4.11138 ], [ 4.11138, 4.11138, 6.630093615599999 ], [ 4.11138, 4.11138, 1.5926663843999997 ], [ 1.5926663843999997, 4.11138, 4.11138 ], [ 4.11138, 4.11138, 4.11138 ], [ 2.05569, 2.05569, 2.05569 ], [ 6.167069999999999, 6.167069999999999, 6.167069999999999 ], [ 0, 0, 0 ] ]

[ true, true, true ]

B6Br2HeSn

A6B2CD

[ "B", "Br", "He", "Sn" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 5, 5, 5, 5, 5, 5, 50, 35, 35, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3729" ]

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_1005350085104950883725494

100535008510495088372549454237185687785664029865367340357515688168991993029473085121768917022817918918588777717955330382562289299691950063910710183084375

2025-04-16T20:52:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.637481

null

CO_3546805303100907297918622

3546805303100907297918622879179949145362933723703005062523014294068483991690639740299188268162033328964184940255693665679443109850387096167821588427767024

9857282369400010767523968946733820208639357407260716225032786944254754484622509620049566487318737188719687628963808844988017364135990789561866612822129870

[ [ 0, 4.462835, 4.462835 ], [ 4.462835, 0, 4.462835 ], [ 4.462835, 4.462835, 0 ] ]

[ [ 0, 0, 0 ], [ 4.462835, 4.462835, 4.462835 ], [ 2.2314175, 2.2314175, 2.2314175 ], [ 6.6942525, 6.6942525, 6.6942525 ], [ 6.8330466685, 4.462835, 4.462835 ], [ 4.462835, 2.0926233315, 4.462835 ], [ 4.462835, 6.8330466685, 4.462835 ], [ 4.462835, 4.462835, 6.8330466685 ], [ 4.462835, 4.462835, 2.0926233315 ], [ 2.0926233315, 4.462835, 4.462835 ] ]

[ true, true, true ]

Al2KNaO6

A6B2CD

[ "Al", "K", "Na", "O" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 11, 19, 13, 13, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3989" ]

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_1005300821689452089733247

10053008216894520897332476410681164107873954662613559539591354585262540586215324597862943191362216836997154093104879043184304294210709276431605864840347411

2025-04-16T20:26:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-6.551001

null

CO_2905584989296886707701728

2905584989296886707701728804217339206879635764503206497325154337925802357212999256992834622452591919041206472094247519071022492353643358411702263837500772

3924890907603503667197737524973557991119836468457504325569438325013171512706834799120635053790328696705649762893530065344961301590927713622777336059202163

[ [ 0, 5.607425, 5.607425 ], [ 5.607425, 0, 5.607425 ], [ 5.607425, 5.607425, 0 ] ]

[ [ 0, 0, 0 ], [ 8.280372349, 5.607425, 5.607425 ], [ 5.607425, 2.934477651, 5.607425 ], [ 5.607425, 8.280372349, 5.607425 ], [ 5.607425, 5.607425, 8.280372349 ], [ 5.607425, 5.607425, 2.934477651 ], [ 2.934477651, 5.607425, 5.607425 ], [ 5.607425, 5.607425, 5.607425 ], [ 2.8037125, 2.8037125, 2.8037125 ], [ 8.4111375, 8.4111375, 8.4111375 ] ]

[ true, true, true ]

Ba6HeOSn2

A6B2CD

[ "Ba", "He", "O", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 2, 56, 56, 56, 56, 56, 56, 8, 50, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2408" ]

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_1005440740427812885370581

10054407404278128853705811712783346619115373160456115421332876092952303255329360206418444577593272965012935733420197808134627729757778920845296328115869949

2025-04-16T16:55:31

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-2.553573

null

CO_2143110754550850972719335

2143110754550850972719335374063266092655201009881006364637471812535147233606138169155428140964199555187844058151434636920023721373900652339320895225494312

721756584431915810383645289453486832258974349261129775421668741929220759076169628341463691907402116249097606680684683332717385040475596470002111299440862

[ [ 0, 3.772185, 3.772185 ], [ 3.772185, 0, 3.772185 ], [ 3.772185, 3.772185, 0 ] ]

[ [ 3.772185, 3.772185, 3.772185 ], [ 0, 0, 0 ], [ 1.8860925, 1.8860925, 1.8860925 ], [ 5.6582775, 5.6582775, 5.6582775 ], [ 5.5392273414, 3.772185, 3.772185 ], [ 3.772185, 2.0051426586, 3.772185 ], [ 3.772185, 5.5392273414, 3.772185 ], [ 3.772185, 3.772185, 5.5392273414 ], [ 3.772185, 3.772185, 2.0051426586 ], [ 2.0051426586, 3.772185, 3.772185 ] ]

[ true, true, true ]

CAsO6Sn2

AsCO6Sn2

A6B2CD

[ "As", "C", "O", "Sn" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 6, 33, 50, 50, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2708" ]

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_1005459458762538781894789

10054594587625387818947893284367965370101603846371260588691678717011239255356268920382175905637106591214848430757433331766998573301576848573804206933534370

2025-04-16T17:23:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.056317

null

CO_3964773828445515727539097

3964773828445515727539097705341477705583540465282311636294246491890412853081398962423959512259421981233820693623034847348327551950946792318945665358949872

7480957732362063760850805445560621992510131822804301093412721493440774196612932023758867417170441655666849768189668643612406341374467775572461398226402261

[ [ 0, 5.07569, 5.07569 ], [ 5.07569, 0, 5.07569 ], [ 5.07569, 5.07569, 0 ] ]

[ [ 5.07569, 5.07569, 5.07569 ], [ 2.537845, 2.537845, 2.537845 ], [ 7.613535, 7.613535, 7.613535 ], [ 0, 0, 0 ], [ 7.4924290366, 5.07569, 5.07569 ], [ 5.07569, 2.6589509633999997, 5.07569 ], [ 5.07569, 7.4924290366, 5.07569 ], [ 5.07569, 5.07569, 7.4924290366 ], [ 5.07569, 5.07569, 2.6589509633999997 ], [ 2.6589509633999997, 5.07569, 5.07569 ] ]

[ true, true, true ]

Ga6PS2Sn

A6B2CD

[ "Ga", "P", "S", "Sn" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 15, 16, 16, 50, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9444" ]

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_1005707652922212294880526

10057076529222122948805261313498588625151942392545678125021134614477705156520457794893074531078792680490131595407672329454165402040120033684633496236797808

2025-04-16T16:08:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.765108

null

CO_1173802291212394765997851

11738022912123947659978516122506845551925996943101200298879306862232262930217357009586565833827668048103465234604708994531723267483972416741989088994042554

1604582859909034737740726977045073615273091012238822112996939337452188961604959216840173490918088707866046214452023067576586188798665243681912162899396899

[ [ 0, 4.964935, 4.964935 ], [ 4.964935, 0, 4.964935 ], [ 4.964935, 4.964935, 0 ] ]

[ [ 4.964935, 4.964935, 4.964935 ], [ 2.4824675, 2.4824675, 2.4824675 ], [ 7.447402499999999, 7.447402499999999, 7.447402499999999 ], [ 0, 0, 0 ], [ 7.5977407318, 4.964935, 4.964935 ], [ 4.964935, 2.3321292682, 4.964935 ], [ 4.964935, 7.5977407318, 4.964935 ], [ 4.964935, 4.964935, 7.5977407318 ], [ 4.964935, 4.964935, 2.3321292682 ], [ 2.3321292682, 4.964935, 4.964935 ] ]

[ true, true, true ]

Al6As2SSb

A6B2CD

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

[ 0.6, 0.2, 0.1, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5807" ]

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_1005534343791835307786832

10055343437918353077868326928765299255400056688594284283340382624371216249178668375293422767025480807511781954328385367304438804046734979227910484703704621

2025-04-16T16:45:11

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-4.317259

null

CO_5809380912395848848450247

5809380912395848848450247762405157223856810009113675534407979889819337279079227236913463152033422339674494256078458044814889450981862253417138811246951405

8882487997761755857310773181025987770770001793268249328866493899429934920287334391475778723221171872854601413471551691312885635222546072250690113536646353

[ [ 0, 5.120015, 5.120015 ], [ 5.120015, 0, 5.120015 ], [ 5.120015, 5.120015, 0 ] ]

[ [ 0, 0, 0 ], [ 5.120015, 5.120015, 5.120015 ], [ 2.5600075, 2.5600075, 2.5600075 ], [ 7.680022500000001, 7.680022500000001, 7.680022500000001 ], [ 7.949540089600001, 5.120015, 5.120015 ], [ 5.120015, 2.2904899104000003, 5.120015 ], [ 5.120015, 7.949540089600001, 5.120015 ], [ 5.120015, 5.120015, 7.949540089600001 ], [ 5.120015, 5.120015, 2.2904899104000003 ], [ 2.2904899104000003, 5.120015, 5.120015 ] ]

[ true, true, true ]

Br2Li6PTl

A6B2CD

[ "Br", "Li", "P", "Tl" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 15, 81, 35, 35, 3, 3, 3, 3, 3, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2669" ]

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_1005666632854369405186014

10056666328543694051860140776803219325062339731320580253385769281723870929950487883063832671594942553575909048513261362332870458793146727135917760843075007

2025-04-16T17:06:11

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.218888

null

CO_8508922995021488072390671

8508922995021488072390671769269440538748125868322772492283093880844417036121368682742272632051309319701069214880766169810485658310953119474360490448750343

9706964940899025758007483760100966903195055967526961445365482831943971116051454447071419373927506535824332737827010928074367677262378561337847785510554365

[ [ 0, 4.994275, 4.994275 ], [ 4.994275, 0, 4.994275 ], [ 4.994275, 4.994275, 0 ] ]

[ [ 2.4971375, 2.4971375, 2.4971375 ], [ 7.4914125, 7.4914125, 7.4914125 ], [ 7.3685533350000005, 4.994275, 4.994275 ], [ 4.994275, 2.619996665, 4.994275 ], [ 4.994275, 7.3685533350000005, 4.994275 ], [ 4.994275, 4.994275, 7.3685533350000005 ], [ 4.994275, 4.994275, 2.619996665 ], [ 2.619996665, 4.994275, 4.994275 ], [ 0, 0, 0 ], [ 4.994275, 4.994275, 4.994275 ] ]

[ true, true, true ]

Be6Cs2SeTl

A6B2CD

[ "Be", "Cs", "Se", "Tl" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 55, 55, 4, 4, 4, 4, 4, 4, 81, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4924" ]

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_1005862936216359360517360

10058629362163593605173608306072006902807808778695437853769618677514261536961378593486601694388098642973071924913796542705453981491839798038238158873044375

2025-04-16T18:27:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.753322

null

CO_9768114251325152217528185

9768114251325152217528185953560881771355900949030253544570167819777262433522769002124585245987073023299597501868324721720375838646167846040435897384556276

4387937274745023307954404484458642885728251362640981884998302568459256075429828766847538341102351314086079872180126738737861810006727279416917713112933301

[ [ 0, 5.154245, 5.154245 ], [ 5.154245, 0, 5.154245 ], [ 5.154245, 5.154245, 0 ] ]

[ [ 2.5771225, 2.5771225, 2.5771225 ], [ 7.731367500000001, 7.731367500000001, 7.731367500000001 ], [ 0, 0, 0 ], [ 7.5448869159, 5.154245, 5.154245 ], [ 5.154245, 2.7636030841, 5.154245 ], [ 5.154245, 7.5448869159, 5.154245 ], [ 5.154245, 5.154245, 7.5448869159 ], [ 5.154245, 5.154245, 2.7636030841 ], [ 2.7636030841, 5.154245, 5.154245 ], [ 5.154245, 5.154245, 5.154245 ] ]

[ true, true, true ]

NSSb2Sn6

A6B2CD

[ "N", "S", "Sb", "Sn" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 51, 51, 16, 50, 50, 50, 50, 50, 50, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1528" ]

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_1005879254573636549848118

10058792545736365498481181022172532768309655803909389918275024300925238662234101931669192947273288644872019808194338945623994392720153991613484880268711246

2025-04-16T21:13:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.366001

null

CO_7824649594520540299284712

7824649594520540299284712986551054703888228851979432726844652667728474268320265853263189286060931413432127889968738699835771842739555821890166232403935876

3758942620471583210158199104889728507124292230354592203246837540042363532228515265380516446908914320272558829265484798334986278794603809849185236661243117

[ [ 0, 4.222265, 4.222265 ], [ 4.222265, 0, 4.222265 ], [ 4.222265, 4.222265, 0 ] ]

[ [ 6.8998565724, 4.222265, 4.222265 ], [ 4.222265, 1.5446734276, 4.222265 ], [ 4.222265, 6.8998565724, 4.222265 ], [ 4.222265, 4.222265, 6.8998565724 ], [ 4.222265, 4.222265, 1.5446734276 ], [ 1.5446734276, 4.222265, 4.222265 ], [ 4.222265, 4.222265, 4.222265 ], [ 2.1111325, 2.1111325, 2.1111325 ], [ 6.3333975, 6.3333975, 6.3333975 ], [ 0, 0, 0 ] ]

[ true, true, true ]

H6Bi2ClK

Bi2ClH6K

A6B2CD

[ "Bi", "Cl", "H", "K" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 1, 1, 1, 1, 1, 1, 19, 83, 83, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1812" ]

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_1005829526822072984824513

10058295268220729848245134185095405926599431087463455353798528154529925949703671038908906320304428072211044332893468467659752435744849191200111653264648082

2025-04-16T20:16:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

21.212782

null

CO_4492272272543894847463580

4492272272543894847463580030633819226687651444962782632884740895558303977891179082220095647518882323615129054734795289419615150385486178505269442292964780

7841415887656670488524240729092869834762416884994939590926566707808435036430068920951330303824750967553593277179880939800850561592892858594538690185493649

[ [ 0, 4.81225, 4.81225 ], [ 4.81225, 0, 4.81225 ], [ 4.81225, 4.81225, 0 ] ]

[ [ 0, 0, 0 ], [ 2.406125, 2.406125, 2.406125 ], [ 7.218375, 7.218375, 7.218375 ], [ 7.27381212, 4.81225, 4.81225 ], [ 4.81225, 2.35068788, 4.81225 ], [ 4.81225, 7.27381212, 4.81225 ], [ 4.81225, 4.81225, 7.27381212 ], [ 4.81225, 4.81225, 2.35068788 ], [ 2.35068788, 4.81225, 4.81225 ], [ 4.81225, 4.81225, 4.81225 ] ]

[ true, true, true ]

C2As6GeS

As6C2GeS

A6B2CD

[ "As", "C", "Ge", "S" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 16, 6, 6, 33, 33, 33, 33, 33, 33, 32 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4111" ]

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_1005942880166306514147196

10059428801663065141471961967501540216861599413258218855558526745903020466007371034120841359405251128614782916712637426908815385234262266293945853193558759

2025-04-16T16:07:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.649151

null

CO_6948933272945438885286496

6948933272945438885286496369076309385717295097853074642270052271964795914958260508569327736057243487233234911621533700872484481504320606232401813243146363

12676573516749893928662457401859456378110913822743198480150004076391483013809201749601817643561240158222749261084470627246457538764485603292380827463053331

[ [ 0, 6.107455, 6.107455 ], [ 6.107455, 0, 6.107455 ], [ 6.107455, 6.107455, 0 ] ]

[ [ 0, 0, 0 ], [ 8.5404207738, 6.107455, 6.107455 ], [ 6.107455, 3.6744892261999995, 6.107455 ], [ 6.107455, 8.5404207738, 6.107455 ], [ 6.107455, 6.107455, 8.5404207738 ], [ 6.107455, 6.107455, 3.6744892261999995 ], [ 3.6744892261999995, 6.107455, 6.107455 ], [ 6.107455, 6.107455, 6.107455 ], [ 3.0537275, 3.0537275, 3.0537275 ], [ 9.161182499999999, 9.161182499999999, 9.161182499999999 ] ]

[ true, true, true ]

He2KrS6Te

A6B2CD

[ "He", "Kr", "S", "Te" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 36, 16, 16, 16, 16, 16, 16, 52, 2, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4503" ]

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_1005928343956619347985886

10059283439566193479858869126115128361165613177141673449794062806929520326673978549126136676432631631658742387685298582512302588942040817468940141038363870

2025-04-16T17:26:05

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.134801

null

CO_1144892057867442581167196

11448920578674425811671967825797770194547140482949103444595104773733514443294908449674258163267721170859797118877051780387315356682092409800422111282898258

7311585139693425591100050083580863836476885090655816809236604492578927832980929962508393618224065968317943768766945615504367445886636708721552059505999992

[ [ 0, 4.16679, 4.16679 ], [ 4.16679, 0, 4.16679 ], [ 4.16679, 4.16679, 0 ] ]

[ [ 6.462524618399999, 4.16679, 4.16679 ], [ 4.16679, 1.8710553816, 4.16679 ], [ 4.16679, 6.462524618399999, 4.16679 ], [ 4.16679, 4.16679, 6.462524618399999 ], [ 4.16679, 4.16679, 1.8710553816 ], [ 1.8710553816, 4.16679, 4.16679 ], [ 2.083395, 2.083395, 2.083395 ], [ 6.250185, 6.250185, 6.250185 ], [ 0, 0, 0 ], [ 4.16679, 4.16679, 4.16679 ] ]

[ true, true, true ]

H6ClLi2Sn

ClH6Li2Sn

A6B2CD

[ "Cl", "H", "Li", "Sn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 1, 1, 1, 1, 1, 1, 3, 3, 50, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_163" ]

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_1005942225178765060124568

10059422251787650601245686852170485298710981935787622373305530221776106610303579771303298363442998340366753182581327920726750656546394750484563845129345400

2025-04-16T18:07:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.915447

null

CO_8277938579325146088152409

8277938579325146088152409630020131298420431149025006405440158692991002508991013966039260075604137363110017232002081130812888440275378286251650504516198881

12415704308814937352310436290768109084243238015458206245051770813042302605031892465761415595477728788992435328513988962213442359282423586214873199331138108

[ [ 0, 4.024605, 4.024605 ], [ 4.024605, 0, 4.024605 ], [ 4.024605, 4.024605, 0 ] ]

[ [ 0, 0, 0 ], [ 2.0123025, 2.0123025, 2.0123025 ], [ 6.0369075, 6.0369075, 6.0369075 ], [ 5.7860136243, 4.024605, 4.024605 ], [ 4.024605, 2.2631963756999998, 4.024605 ], [ 4.024605, 5.7860136243, 4.024605 ], [ 4.024605, 4.024605, 5.7860136243 ], [ 4.024605, 4.024605, 2.2631963756999998 ], [ 2.2631963756999998, 4.024605, 4.024605 ], [ 4.024605, 4.024605, 4.024605 ] ]

[ true, true, true ]

Be6NPTe2

A6B2CD

[ "Be", "N", "P", "Te" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 15, 52, 52, 4, 4, 4, 4, 4, 4, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8934" ]

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_1006006073872920028926025

10060060738729200289260257420592960067054563410000640189426535397169012413222825190554847117151703765373450732211018512466555033794327516396185992312223103

2025-04-16T18:36:58

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.526065

null

CO_5753029337573858334907942

5753029337573858334907942541463977491436238444221270054328127409192658737342006997417420747095107759821371893760753072153068494949573803881024133974474537

3642962552922315024004889690818204429390572134729584126945550717868299083684889608965079666399743844941706919719735358067659320618377604786721380956334369

[ [ 0, 4.675765, 4.675765 ], [ 4.675765, 0, 4.675765 ], [ 4.675765, 4.675765, 0 ] ]

[ [ 6.943043448500001, 4.675765, 4.675765 ], [ 4.675765, 2.4084865515000002, 4.675765 ], [ 4.675765, 6.943043448500001, 4.675765 ], [ 4.675765, 4.675765, 6.943043448500001 ], [ 4.675765, 4.675765, 2.4084865515000002 ], [ 2.4084865515000002, 4.675765, 4.675765 ], [ 4.675765, 4.675765, 4.675765 ], [ 2.3378825, 2.3378825, 2.3378825 ], [ 7.0136475, 7.0136475, 7.0136475 ], [ 0, 0, 0 ] ]

[ true, true, true ]

GaP6SSn2

A6B2CD

[ "Ga", "P", "S", "Sn" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 15, 15, 15, 15, 15, 15, 16, 50, 50, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7707" ]

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_1006061600162297024688640

10060616001622970246886400758998836222533666326682607325856541280553244295809113882059906456296203764207736269955461509884444734891046034586852830469458275

2025-04-16T16:44:56

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.494915

null

CO_1135780188954864020484061

11357801889548640204840619093444413020697513620114538919119378099098857484725832693517972698686710298318170028748566817869063244286331221653437445410231027

4404671191147534767605298870711328135025346668309621909825705181900544655437100400564063428746601647341629538541816589435676372228125627986725843007394101

[ [ 0, 4.64838, 4.64838 ], [ 4.64838, 0, 4.64838 ], [ 4.64838, 4.64838, 0 ] ]

[ [ 4.64838, 4.64838, 4.64838 ], [ 2.32419, 2.32419, 2.32419 ], [ 6.972570000000001, 6.972570000000001, 6.972570000000001 ], [ 0, 0, 0 ], [ 6.917254278000001, 4.64838, 4.64838 ], [ 4.64838, 2.379505722, 4.64838 ], [ 4.64838, 6.917254278000001, 4.64838 ], [ 4.64838, 4.64838, 6.917254278000001 ], [ 4.64838, 4.64838, 2.379505722 ], [ 2.379505722, 4.64838, 4.64838 ] ]

[ true, true, true ]

Be6BiGe2Kr

A6B2CD

[ "Be", "Bi", "Ge", "Kr" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 36, 32, 32, 83, 4, 4, 4, 4, 4, 4 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6435" ]

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_1006022743990436617632307

10060227439904366176323079448213569992579410996886483144953823669702613319171437772495849876080855984807951790933156079347383041860161012150688475691577855

2025-04-16T20:11:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.401754

null

CO_7588369326905067132523718

7588369326905067132523718510102075498497726278454984751787603251390693868302956645950685556018425508462086325236029030509297834602366615184612026277554810

230162205785384094486602682144764142870254573858962075791972664658496725457235515511905752449216837985741438771732713305299037379173581586046292632884180

[ [ 0, 6.410485, 6.410485 ], [ 6.410485, 0, 6.410485 ], [ 6.410485, 6.410485, 0 ] ]

[ [ 8.8239043928, 6.410485, 6.410485 ], [ 6.4104849999999995, 3.9970656072, 6.410485 ], [ 6.410485, 8.8239043928, 6.4104849999999995 ], [ 6.4104849999999995, 6.4104849999999995, 8.8239043928 ], [ 6.410485, 6.410485, 3.9970656072 ], [ 3.9970656072, 6.4104849999999995, 6.4104849999999995 ], [ 0, 0, 0 ], [ 6.410485, 6.410485, 6.410485 ], [ 3.2052425, 3.2052425, 3.2052425 ], [ 9.6157275, 9.6157275, 9.6157275 ] ]

[ true, true, true ]

Ar2BKrPb6

A6B2CD

[ "Ar", "B", "Kr", "Pb" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 82, 82, 82, 82, 82, 82, 36, 5, 18, 18 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_162" ]

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_1006077223049279582034234

10060772230492795820342345996931563440028458502566584680818784284153387500689642812827184795066517209034796164149664862388886444235547133205046682462581822

2025-04-16T17:07:20

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.151971

null

CO_1081531050071194838168721

10815310500711948381687210292849495267360840555741954647840564416271397210913984950603248188081905379916127090302864015674754319773813915856702034200150292

3890323757084416535204462775474345819881154484756999139518998177473899844339076958060523612495619973883899094767860266579101896688372676652572186539369588

[ [ 0, 5.360575, 5.360575 ], [ 5.360575, 0, 5.360575 ], [ 5.360575, 5.360575, 0 ] ]

[ [ 8.005375493499999, 5.360575, 5.360575 ], [ 5.360574999999999, 2.7157745065, 5.360575 ], [ 5.360575, 8.005375493499999, 5.360574999999999 ], [ 5.360574999999999, 5.360574999999999, 8.005375493499999 ], [ 5.360575, 5.360575, 2.7157745065 ], [ 2.7157745065, 5.360574999999999, 5.360574999999999 ], [ 0, 0, 0 ], [ 2.6802875, 2.6802875, 2.6802875 ], [ 8.0408625, 8.0408625, 8.0408625 ], [ 5.360575, 5.360575, 5.360575 ] ]

[ true, true, true ]

AlAsSb6Sn2

A6B2CD

[ "Al", "As", "Sb", "Sn" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 51, 51, 51, 51, 51, 51, 33, 50, 50, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7865" ]

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_1006009455780101471700295

10060094557801014717002954405586091527714465753469174593500201623937071610205303479210897443086071061335577912757676961401733878336060094578107847884477108

2025-04-16T20:03:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.771085

null

CO_7621127087007951130917636

7621127087007951130917636042116114710584175974643771191986432888905720045694113887096617375479117465373690357044036903814522710530957872387110861336400742

8970286436630310546120121304594045587976286837333375829673375519591445132993341081659841880847564174998576890328277488385443862642180589869906475685359913

[ [ 0, 5.035735, 5.035735 ], [ 5.035735, 0, 5.035735 ], [ 5.035735, 5.035735, 0 ] ]

[ [ 0, 0, 0 ], [ 7.7427447066, 5.035735, 5.035735 ], [ 5.035735, 2.3287252934000002, 5.035735 ], [ 5.035735, 7.7427447066, 5.035735 ], [ 5.035735, 5.035735, 7.7427447066 ], [ 5.035735, 5.035735, 2.3287252934000002 ], [ 2.3287252934000002, 5.035735, 5.035735 ], [ 2.5178675, 2.5178675, 2.5178675 ], [ 7.5536025, 7.5536025, 7.5536025 ], [ 5.035735, 5.035735, 5.035735 ] ]

[ true, true, true ]

CAs2GeSb6

As2CGeSb6

A6B2CD

[ "As", "C", "Ge", "Sb" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 6, 51, 51, 51, 51, 51, 51, 33, 33, 32 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3470" ]

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_1006022822478671427777610

10060228224786714277776108801416526017237950557137299821659008400266973400513958429972384389572001420205833751070920391504581433345707160466183077248974988

2025-04-16T18:34:37

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.947523

null

CO_5330433225381353363947947

5330433225381353363947947879969668104661818094171015295035701143119920546298615343063405014970458722243872579613599969714696023641802980629918020435534998

4961450394171666458096168374971436218748924443541251716695506216194860444300526776629982572369896534468290812035392290499162316424235074590470272445681832

[ [ 0, 4.28618, 4.28618 ], [ 4.28618, 0, 4.28618 ], [ 4.28618, 4.28618, 0 ] ]

[ [ 2.14309, 2.14309, 2.14309 ], [ 6.42927, 6.42927, 6.42927 ], [ 6.9452403484, 4.28618, 4.28618 ], [ 4.28618, 1.6271196516, 4.28618 ], [ 4.28618, 6.9452403484, 4.28618 ], [ 4.28618, 4.28618, 6.9452403484 ], [ 4.28618, 4.28618, 1.6271196516 ], [ 1.6271196516, 4.28618, 4.28618 ], [ 0, 0, 0 ], [ 4.28618, 4.28618, 4.28618 ] ]

[ true, true, true ]

H6KrSb2Se

A6B2CD

[ "H", "Kr", "Sb", "Se" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 51, 51, 1, 1, 1, 1, 1, 1, 34, 36 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7172" ]

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_1006099166324839035322092

10060991663248390353220927449567001133875452432101313185294116719566938728561011180664130995233858447793984205371534421471189965131519227103028051464356013

2025-04-16T21:26:02

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-18.588278

null

CO_3914075699063098785191127

3914075699063098785191127345512912451950538010354834805348926886233639928883800643802847664908384978648307691317597864099254232672871587612980062355020871

9692225723857453104834991803983141885501180017268463021863907345028367820205685441675263071900018054303536242607656684291777616273564435982946969383929170

[ [ 0, 3.727065, 3.727065 ], [ 3.727065, 0, 3.727065 ], [ 3.727065, 3.727065, 0 ] ]

[ [ 0, 0, 0 ], [ 1.8635325, 1.8635325, 1.8635325 ], [ 5.5905975, 5.5905975, 5.5905975 ], [ 5.6455344381, 3.727065, 3.727065 ], [ 3.727065, 1.8085955619, 3.727065 ], [ 3.727065, 5.6455344381, 3.727065 ], [ 3.727065, 3.727065, 5.6455344381 ], [ 3.727065, 3.727065, 1.8085955619 ], [ 1.8085955619, 3.727065, 3.727065 ], [ 3.727065, 3.727065, 3.727065 ] ]

[ true, true, true ]

AlO6SiSn2

A6B2CD

[ "Al", "O", "Si", "Sn" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 14, 50, 50, 8, 8, 8, 8, 8, 8, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_11000" ]

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_1006237309480390768599740

10062373094803907685997406820651973746735343898651108058928092421972559441828766307146861709544006451663287126576283611526307222911120529476257338580746170

2025-04-16T18:21:55

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.129904

null

CO_1265185187486644616383659

12651851874866446163836598170149327072476813746124178454904978006077675267153271613848342785804288863112992460699694962033094454887942129433676274632169686

6439383047259939217562304467128782879737464084148997844202204814974329295211585893012353785951076122551135135154877594465757566370943982625013045263824190

[ [ 0, 5.044715, 5.044715 ], [ 5.044715, 0, 5.044715 ], [ 5.044715, 5.044715, 0 ] ]

[ [ 7.381426988, 5.044715, 5.044715 ], [ 5.044715, 2.7080030120000003, 5.044715 ], [ 5.044715, 7.381426988, 5.044715 ], [ 5.044715, 5.044715, 7.381426988 ], [ 5.044715, 5.044715, 2.7080030120000003 ], [ 2.7080030120000003, 5.044715, 5.044715 ], [ 5.044715, 5.044715, 5.044715 ], [ 0, 0, 0 ], [ 2.5223575, 2.5223575, 2.5223575 ], [ 7.5670725, 7.5670725, 7.5670725 ] ]

[ true, true, true ]

GaN2OSb6

A6B2CD

[ "Ga", "N", "O", "Sb" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 51, 51, 51, 51, 51, 51, 8, 31, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8769" ]

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_1006257744090558288422479

10062577440905582884224797364634204832986427605609881148128630675049118242371721877196789518345248352667273085078243427185554317834065889142258056845784546

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-24.512718

null

CO_3312797134539775663493660

3312797134539775663493660255399759798617282920288786084027385033103820988514253119080760526213727672310831616702547808772983331063769690555336540401288599

2144983206753963009549316874577261143839819481626269418642662530203996105244011231529901359285251106148678271730672460937171179213334172751177923160733532

[ [ 0, 4.611555, 4.611555 ], [ 4.611555, 0, 4.611555 ], [ 4.611555, 4.611555, 0 ] ]

[ [ 4.611555, 4.611555, 4.611555 ], [ 0, 0, 0 ], [ 2.3057775, 2.3057775, 2.3057775 ], [ 6.9173325000000006, 6.9173325000000006, 6.9173325000000006 ], [ 7.4955292659, 4.611555, 4.611555 ], [ 4.611555, 1.7275807341, 4.611555 ], [ 4.611555, 7.4955292659, 4.611555 ], [ 4.611555, 4.611555, 7.4955292659 ], [ 4.611555, 4.611555, 1.7275807341 ], [ 1.7275807341, 4.611555, 4.611555 ] ]

[ true, true, true ]

CsF6Li2Si

A6B2CD

[ "Cs", "F", "Li", "Si" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 55, 14, 3, 3, 9, 9, 9, 9, 9, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_824" ]

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_1006249333197967987389656

10062493331979679873896563393638341739823792055231857945188480873303517308972036765229262825120524778676906818250372088731242837299504487713735780733454106

2025-04-16T15:18:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.660729

null

CO_5166112679772596913774229

5166112679772596913774229592892353967468690999666867895493983888711985200818825006141339377935447022490699280648301251356623294493548869890046537681959286

7328454275605204342870130169065185677413850719645420444953762037458379120190994250345539010993386083984678000467405810565210933889260775395255616468200282

[ [ 0, 4.873615, 4.873615 ], [ 4.873615, 0, 4.873615 ], [ 4.873615, 4.873615, 0 ] ]

[ [ 4.873615, 4.873615, 4.873615 ], [ 2.4368075, 2.4368075, 2.4368075 ], [ 7.3104225, 7.3104225, 7.3104225 ], [ 0, 0, 0 ], [ 7.5332441778, 4.873615, 4.873615 ], [ 4.873615, 2.2139858222, 4.873615 ], [ 4.873615, 7.5332441778, 4.873615 ], [ 4.873615, 4.873615, 7.5332441778 ], [ 4.873615, 4.873615, 2.2139858222 ], [ 2.2139858222, 4.873615, 4.873615 ] ]

[ true, true, true ]

H6CaCsNa2

CaCsH6Na2

A6B2CD

[ "Ca", "Cs", "H", "Na" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 55, 11, 11, 20, 1, 1, 1, 1, 1, 1 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1453" ]

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_1006234113950019589003646

10062341139500195890036467127086873315555930261551460775715556049442907251633961382447473782984038935127541849689810141186361218582539424935158058934702600

2025-04-16T16:30:10

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.887498

null

CO_1266920042859224989965369

12669200428592249899653690111160326265855743297970472446232995882959056021992720822323037243183012014647489507883055235375341431962476785176879735506757720

4752577008018220563931550534653442163324719454386990001509776324815415065065778607244381289858962586266094511495722387387191516077836709816509154163409133

[ [ 0, 7.67547, 7.67547 ], [ 7.67547, 0, 7.67547 ], [ 7.67547, 7.67547, 0 ] ]

[ [ 3.837735, 3.837735, 3.837735 ], [ 11.513205, 11.513205, 11.513205 ], [ 7.67547, 7.67547, 7.67547 ], [ 0, 0, 0 ], [ 11.481428554199999, 7.67547, 7.67547 ], [ 7.67547, 3.8695114458, 7.67547 ], [ 7.67547, 11.481428554199999, 7.67547 ], [ 7.67547, 7.67547, 11.481428554199999 ], [ 7.67547, 7.67547, 3.8695114458 ], [ 3.8695114458, 7.67547, 7.67547 ] ]

[ true, true, true ]

Cs2KrSeXe6

A6B2CD

[ "Cs", "Kr", "Se", "Xe" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 55, 55, 36, 34, 54, 54, 54, 54, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3923" ]

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_1006483903547611495059307

10064839035476114950593078345293793470505875197321127021143676193687527839693585099483661913522739094566172376973059169568685956512877827121927578148207302

2025-04-16T20:47:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-8.491263

null

CO_3957012926388735204611083

3957012926388735204611083831629851249587821502055874659754530492179633865451570104180244622575710888552307566528935159014077596857624574363663074724115180

2002755834773507889693698981766244609170292399805673623021465961681362449930973898523204577180934506464709200134975042023945326311148181804864556753478463

[ [ 0, 5.27549, 5.27549 ], [ 5.27549, 0, 5.27549 ], [ 5.27549, 5.27549, 0 ] ]

[ [ 0, 0, 0 ], [ 2.637745, 2.637745, 2.637745 ], [ 7.913234999999999, 7.913234999999999, 7.913234999999999 ], [ 5.27549, 5.27549, 5.27549 ], [ 7.734712418399999, 5.27549, 5.27549 ], [ 5.27549, 2.8162675815999996, 5.27549 ], [ 5.27549, 7.734712418399999, 5.27549 ], [ 5.27549, 5.27549, 7.734712418399999 ], [ 5.27549, 5.27549, 2.8162675815999996 ], [ 2.8162675815999996, 5.27549, 5.27549 ] ]

[ true, true, true ]

Cl6HeISr2

A6B2CD

[ "Cl", "He", "I", "Sr" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 53, 38, 38, 2, 17, 17, 17, 17, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6253" ]

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_1006443099255823357486520

10064430992558233574865202016252038470817308699318944119364003534851870807306182168106186465096734045982025744823685841403390976475925559737168070107201210

2025-04-16T16:07:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.617529

null

CO_5486321753226040795312927

5486321753226040795312927673064571231732427532779916186831181580173200197955867634019783688466764804172372861965186828892131210023144088104590000801586336

9517742048214275917700742298885271396923934094847822600129585928348625612169206181823593023043769188352937908519509033797717831286297986980981106379431854

[ [ 0, 4.636535, 4.636535 ], [ 4.636535, 0, 4.636535 ], [ 4.636535, 4.636535, 0 ] ]

[ [ 4.636535, 4.636535, 4.636535 ], [ 7.092507589500001, 4.636535, 4.636535 ], [ 4.636535, 2.1805624105000003, 4.636535 ], [ 4.636535, 7.092507589500001, 4.636535 ], [ 4.636535, 4.636535, 7.092507589500001 ], [ 4.636535, 4.636535, 2.1805624105000003 ], [ 2.1805624105000003, 4.636535, 4.636535 ], [ 2.3182675, 2.3182675, 2.3182675 ], [ 6.9548025, 6.9548025, 6.9548025 ], [ 0, 0, 0 ] ]

[ true, true, true ]

OS6SbSi2

A6B2CD

[ "O", "S", "Sb", "Si" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 51, 16, 16, 16, 16, 16, 16, 14, 14, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8169" ]

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_4946335663299210496166090

4946335663299210496166090681569357996662765039015193352385230246106158141115424477410410736206226364095284955269861260935822344897393729605232565511899981

2025-04-16T20:16:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.05864

null

CO_2259895721870178788917384

225989572187017878891738453380640345239438169651031729235253727012629620674237187010571750958209842824140273699464509287296650923231518976568788971524685

7087754421087110968349114816084060118658362831172769403544690144655372255045880226448324919956984347225375596101118707875429739051018000638060267068265585

[ [ 0, 5.000955, 5.000955 ], [ 5.000955, 0, 5.000955 ], [ 5.000955, 5.000955, 0 ] ]

[ [ 5.000955, 5.000955, 5.000955 ], [ 2.5004775, 2.5004775, 2.5004775 ], [ 7.5014325, 7.5014325, 7.5014325 ], [ 0, 0, 0 ], [ 7.5081337797, 5.000955, 5.000955 ], [ 5.000955, 2.4937762203, 5.000955 ], [ 5.000955, 7.5081337797, 5.000955 ], [ 5.000955, 5.000955, 7.5081337797 ], [ 5.000955, 5.000955, 2.4937762203 ], [ 2.4937762203, 5.000955, 5.000955 ] ]

[ true, true, true ]

BCl2In6O

A6B2CD

[ "B", "Cl", "In", "O" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 5, 17, 17, 8, 49, 49, 49, 49, 49, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2350" ]

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_4946069297312171665300234

4946069297312171665300234423444727843680161448875634977439155662590060161691393023659464573992722130980022324102358539739387795279846551191448151465108755

2025-04-16T15:44:35

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.659526

null

CO_1234974699197913094607345

12349746991979130946073456816787411753449436209535400627921145661661557969986509728966563574261892067837389089908235395056253225125909890594781102085767587

10309727061080071098621140314831665357705031435321059125339790927411692231414911437632594289622608929939436949460343905112074134979202596860778148066109063

[ [ 0, 4.28618, 4.28618 ], [ 4.28618, 0, 4.28618 ], [ 4.28618, 4.28618, 0 ] ]

[ [ 4.28618, 4.28618, 4.28618 ], [ 0, 0, 0 ], [ 2.14309, 2.14309, 2.14309 ], [ 6.42927, 6.42927, 6.42927 ], [ 6.908464924, 4.28618, 4.28618 ], [ 4.28618, 1.663895076, 4.28618 ], [ 4.28618, 6.908464924, 4.28618 ], [ 4.28618, 4.28618, 6.908464924 ], [ 4.28618, 4.28618, 1.663895076 ], [ 1.663895076, 4.28618, 4.28618 ] ]

[ true, true, true ]

N6NaNe2S

A6B2CD

[ "N", "Na", "Ne", "S" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 11, 16, 10, 10, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5174" ]

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_4949190403764001374358807

4949190403764001374358807147932541391300822503510574166727911183313364312025491056287457962882961180475847969777959557546983587920750422500525898845108287

2025-04-16T18:46:02

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.289619

null

CO_7354262583117749566720801

7354262583117749566720801531249178999578476962377358251079128664443567146413933158462627138369927529648939172088245872811721098260264352597819315480215694

4691259614371824553136471980743982458184514941956588129707286475863481859879653101326394336375374115520447996093044047403634738527811865312437314196457679

[ [ 0, 4.42117, 4.42117 ], [ 4.42117, 0, 4.42117 ], [ 4.42117, 4.42117, 0 ] ]

[ [ 0, 0, 0 ], [ 6.4301496479999996, 4.42117, 4.42117 ], [ 4.42117, 2.412190352, 4.42117 ], [ 4.42117, 6.4301496479999996, 4.42117 ], [ 4.42117, 4.42117, 6.4301496479999996 ], [ 4.42117, 4.42117, 2.412190352 ], [ 2.412190352, 4.42117, 4.42117 ], [ 4.42117, 4.42117, 4.42117 ], [ 2.210585, 2.210585, 2.210585 ], [ 6.631755, 6.631755, 6.631755 ] ]

[ true, true, true ]

B6Li2SeTl

A6B2CD

[ "B", "Li", "Se", "Tl" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 81, 5, 5, 5, 5, 5, 5, 34, 3, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4609" ]

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_4949171940333291579950475

4949171940333291579950475099606399371753711814736865515739348128146910668201278114434738639730705202437859910182328563536564812170401429965518645599759058

2025-04-16T17:27:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-9.344966

null

CO_1150765425999586346269237

11507654259995863462692376576339665128937611355624540019123226956610307290964570815759239068165328283799336149422556181691632736564438827675831064093214418

5438797576195117319236019149975620914870934346851118999777780727142955940376249070255509774388994972417806083972138181207612903204117341457935318163936393

[ [ 0, 3.765355, 3.765355 ], [ 3.765355, 0, 3.765355 ], [ 3.765355, 3.765355, 0 ] ]

[ [ 0, 0, 0 ], [ 3.765355, 3.765355, 3.765355 ], [ 1.8826775, 1.8826775, 1.8826775 ], [ 5.6480325, 5.6480325, 5.6480325 ], [ 5.8113735999, 3.765355, 3.765355 ], [ 3.765355, 1.7193364001, 3.765355 ], [ 3.765355, 5.8113735999, 3.765355 ], [ 3.765355, 3.765355, 5.8113735999 ], [ 3.765355, 3.765355, 1.7193364001 ], [ 1.7193364001, 3.765355, 3.765355 ] ]

[ true, true, true ]

Al2AsO6P

A6B2CD

[ "Al", "As", "O", "P" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 15, 33, 13, 13, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2501" ]

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_4949403513408931762363144

4949403513408931762363144429807047249249776368012138699546258935113710548845301252970466528179900906774062239907931252052665374507791727111428227142719204

2025-04-16T21:38:17

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.984615

null

CO_9935559915219016888460541

9935559915219016888460541913843245320607593133749339798578846398270583112719999381220994636114399921134431201471114823710519021153768242795186084920168566

9929288574666060179640177927482992578227417092137335632526188496415318231607775364117875578863455082545676357957282063492647309748391220795481558731547000

[ [ 0, 4.79667, 4.79667 ], [ 4.79667, 0, 4.79667 ], [ 4.79667, 4.79667, 0 ] ]

[ [ 0, 0, 0 ], [ 7.2499748382, 4.79667, 4.79667 ], [ 4.79667, 2.3433651617999995, 4.79667 ], [ 4.79667, 7.2499748382, 4.79667 ], [ 4.79667, 4.79667, 7.2499748382 ], [ 4.79667, 4.79667, 2.3433651617999995 ], [ 2.3433651617999995, 4.79667, 4.79667 ], [ 2.398335, 2.398335, 2.398335 ], [ 7.195005, 7.195005, 7.195005 ], [ 4.79667, 4.79667, 4.79667 ] ]

[ true, true, true ]

AlLi6SiSn2

A6B2CD

[ "Al", "Li", "Si", "Sn" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 14, 3, 3, 3, 3, 3, 3, 50, 50, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10264" ]

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_4950443799373755430558811

495044379937375543055881144157290183027712155693052543575278660462959609059818769689322673041816001254379656395527446888519906884180104451574354526758075

2025-04-16T16:28:45

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.65783

null

CO_4800551199557195170644350

4800551199557195170644350851576626210234408809774275421928431998924390965097130836351808103120558779501922200650405704716889774556797309762773659447834726

114041242184063495279079289414795834095160854086606872891970924492494138874736659705786006683212651492392979881571325811481249196425577999819118083785980

[ [ 0, 4.957255, 4.957255 ], [ 4.957255, 0, 4.957255 ], [ 4.957255, 4.957255, 0 ] ]

[ [ 2.4786275, 2.4786275, 2.4786275 ], [ 7.4358825, 7.4358825, 7.4358825 ], [ 0, 0, 0 ], [ 4.957255, 4.957255, 4.957255 ], [ 7.415260319200001, 4.957255, 4.957255 ], [ 4.957255000000001, 2.4992496808, 4.957255 ], [ 4.957255, 7.415260319200001, 4.957255000000001 ], [ 4.957255000000001, 4.957255000000001, 7.415260319200001 ], [ 4.957255, 4.957255, 2.4992496808 ], [ 2.4992496808, 4.957255000000001, 4.957255000000001 ] ]

[ true, true, true ]

C2AlAsGa6

AlAsC2Ga6

A6B2CD

[ "Al", "As", "C", "Ga" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 6, 6, 33, 13, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5704" ]

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_4950028824633118061440750

495002882463311806144075076009463787450752764369066361211904187204949144809385882464705875937500834635339064820837314329713488900898265060431053056986406

2025-04-17T18:06:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.705575

null

CO_4437386439233330972038492

4437386439233330972038492191153274850670921267437638533110050434839272344289021810635696555899182157475339343480444113575003212721311022637674279212457777

4218024830647821050233971086285298857704759287676829756770783815795067167129557007197103630607859820911994313925295459685590322344624655779566573427776271

[ [ 0, 5.006825, 5.006825 ], [ 5.006825, 0, 5.006825 ], [ 5.006825, 5.006825, 0 ] ]

[ [ 5.006825, 5.006825, 5.006825 ], [ 7.662344843500001, 5.006825, 5.006825 ], [ 5.006825, 2.3513051565, 5.006825 ], [ 5.006825, 7.662344843500001, 5.006825 ], [ 5.006825, 5.006825, 7.662344843500001 ], [ 5.006825, 5.006825, 2.3513051565 ], [ 2.3513051565, 5.006825, 5.006825 ], [ 2.5034125, 2.5034125, 2.5034125 ], [ 7.510237500000001, 7.510237500000001, 7.510237500000001 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ge6PSbSi2

A6B2CD

[ "Ge", "P", "Sb", "Si" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 32, 32, 32, 32, 32, 32, 14, 14, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3236" ]

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_4950796517884021546275653

4950796517884021546275653138370359816034589800303173022780713236438920652450745232374955787039625463111500527100720920657766525607903313006865986756231965

2025-04-16T20:11:48

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.018097

null

CO_2760934673318356021898061

2760934673318356021898061645236104841151298225688839365906850669471149394592894554737935538533600048419405540136865484458270669992648075101385272453819033

6441303255287493637678005068679001917501553019401019692047940492361433729889447269190382640568001426571063490068982339756582855604479001775609865618298460

[ [ 0, 5.09516, 5.09516 ], [ 5.09516, 0, 5.09516 ], [ 5.09516, 5.09516, 0 ] ]

[ [ 2.54758, 2.54758, 2.54758 ], [ 7.64274, 7.64274, 7.64274 ], [ 0, 0, 0 ], [ 7.8299361784, 5.09516, 5.09516 ], [ 5.09516, 2.3603838216, 5.09516 ], [ 5.09516, 7.8299361784, 5.09516 ], [ 5.09516, 5.09516, 7.8299361784 ], [ 5.09516, 5.09516, 2.3603838216 ], [ 2.3603838216, 5.09516, 5.09516 ], [ 5.09516, 5.09516, 5.09516 ] ]

[ true, true, true ]

Br6ClMg2N

A6B2CD

[ "Br", "Cl", "Mg", "N" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 12, 12, 7, 35, 35, 35, 35, 35, 35, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7467" ]

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_4952252418651000174399771

4952252418651000174399771630387830939625070637816406019132158751822055088508266317495523122340068748010154891211672199649543728509398411241078668645963709

2025-04-16T18:18:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-4.804503

null

CO_3974851544857452806342422

3974851544857452806342422673623151299642685585782024045302240259419773273350863940726291804625488392357842724444543143509730137656651605426567832528774100

8458612529697906893908095688796297121489718368918936924743579846301060989431553350460419960061346850365154873339621686972377855118239336787563485584431228

[ [ 0, 5.85008, 5.85008 ], [ 5.85008, 0, 5.85008 ], [ 5.85008, 5.85008, 0 ] ]

[ [ 8.852926064, 5.85008, 5.85008 ], [ 5.85008, 2.8472339360000003, 5.85008 ], [ 5.85008, 8.852926064, 5.85008 ], [ 5.85008, 5.85008, 8.852926064 ], [ 5.85008, 5.85008, 2.8472339360000003 ], [ 2.8472339360000003, 5.85008, 5.85008 ], [ 2.92504, 2.92504, 2.92504 ], [ 8.775120000000001, 8.775120000000001, 8.775120000000001 ], [ 5.85008, 5.85008, 5.85008 ], [ 0, 0, 0 ] ]

[ true, true, true ]

HeSeSr6Te2

A6B2CD

[ "He", "Se", "Sr", "Te" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 38, 38, 38, 38, 38, 38, 52, 52, 34, 2 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6438" ]

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_4960627632608035247355461

4960627632608035247355461227428308720411106803463643747085397628040749364051679066081494995286948624252146716808261583591065090762110005588610359894034675

2025-04-16T21:52:07

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.328346

null

CO_8346802438902950266879465

8346802438902950266879465563590276706630707820433108162645051768213298940770351361466581631433849415519870260343180782986999597854609849958602081726380434

6586592807361613893804639227048179338157930762465586663554806151109127690675282722930756073514781488989344892663680462063889217297229184507314293367121203

[ [ 0, 4.52487, 4.52487 ], [ 4.52487, 0, 4.52487 ], [ 4.52487, 4.52487, 0 ] ]

[ [ 2.262435, 2.262435, 2.262435 ], [ 6.787305, 6.787305, 6.787305 ], [ 6.8860376634, 4.52487, 4.52487 ], [ 4.52487, 2.1637023366, 4.52487 ], [ 4.52487, 6.8860376634, 4.52487 ], [ 4.52487, 4.52487, 6.8860376634 ], [ 4.52487, 4.52487, 2.1637023366 ], [ 2.1637023366, 4.52487, 4.52487 ], [ 0, 0, 0 ], [ 4.52487, 4.52487, 4.52487 ] ]

[ true, true, true ]

CAs6OSb2

As6COSb2

A6B2CD

[ "As", "C", "O", "Sb" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 51, 33, 33, 33, 33, 33, 33, 6, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2832" ]

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_4960733377094119737399050

4960733377094119737399050923579578916699482509916600396291165781118055320064923942511435547979833969562450510426323914116060175617529184076375066118302262

2025-04-16T17:32:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.770355

null

CO_9327648149731430225026620

932764814973143022502662022389502879582255970060029147628195471510310456093258639392562927783505977725222189767524583286472157961875416282431085767071754

9750372828077521288679226187097552431270154655240584126886542632623908556613142248914764861053876647396615630977518048529868153197459862220747746918144242

[ [ 0, 4.50989, 4.50989 ], [ 4.50989, 0, 4.50989 ], [ 4.50989, 4.50989, 0 ] ]

[ [ 2.254945, 2.254945, 2.254945 ], [ 6.764835000000001, 6.764835000000001, 6.764835000000001 ], [ 6.655695662, 4.50989, 4.50989 ], [ 4.50989, 2.364084338, 4.50989 ], [ 4.50989, 6.655695662, 4.50989 ], [ 4.50989, 4.50989, 6.655695662 ], [ 4.50989, 4.50989, 2.364084338 ], [ 2.364084338, 4.50989, 4.50989 ], [ 0, 0, 0 ], [ 4.50989, 4.50989, 4.50989 ] ]

[ true, true, true ]

GaNS6Sb2

A6B2CD

[ "Ga", "N", "S", "Sb" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 51, 51, 16, 16, 16, 16, 16, 16, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8917" ]

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_4960512105342317422667748

4960512105342317422667748697238212530890627226107791553411536402543053122464377758755136778158317221120472516723666094328735690890532945360943268212086229

2025-04-16T21:13:40

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.404384

null

CO_1338325220948190146591635

13383252209481901465916357063744168065098585029524803146942988419157020487550555441217729541745960391842314897334610407213056515404996419668104925325700686

11298714562947786427386351081576235670578037348613373100113737333342751247421582841150882880938378371660448529657512940195735431173310866943577168665872173

[ [ 0, 4.7797, 4.7797 ], [ 4.7797, 0, 4.7797 ], [ 4.7797, 4.7797, 0 ] ]

[ [ 4.7797, 4.7797, 4.7797 ], [ 2.38985, 2.38985, 2.38985 ], [ 7.16955, 7.16955, 7.16955 ], [ 7.494091630000001, 4.7797, 4.7797 ], [ 4.7797, 2.06530837, 4.7797 ], [ 4.7797, 7.494091630000001, 4.7797 ], [ 4.7797, 4.7797, 7.494091630000001 ], [ 4.7797, 4.7797, 2.06530837 ], [ 2.06530837, 4.7797, 4.7797 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2Ga6NSb

A6B2CD

[ "Al", "Ga", "N", "Sb" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 13, 13, 31, 31, 31, 31, 31, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1038" ]

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_4964104315806205429250646

4964104315806205429250646364140356396073848995548700064980536817995174443259015717455463270017918056381272660323860029625929349429184150825957669808570355

2025-04-16T17:11:08

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.155285

null

CO_1274135679454710680430103

12741356794547106804301032285859268470220632178518291863597408794368175017764356574056114065002920140437147225085407839250413129592847284704207972518033364

13006190193701151653100094628309989361802671183353862995579003857079413976566053254623471630624381296946713386088017100325777138436944918116853799564484795

[ [ 0, 5.117605, 5.117605 ], [ 5.117605, 0, 5.117605 ], [ 5.117605, 5.117605, 0 ] ]

[ [ 0, 0, 0 ], [ 7.533728672600001, 5.117605, 5.117605 ], [ 5.117605, 2.7014813274000002, 5.117605 ], [ 5.117605, 7.533728672600001, 5.117605 ], [ 5.117605, 5.117605, 7.533728672600001 ], [ 5.117605, 5.117605, 2.7014813274000002 ], [ 2.7014813274000002, 5.117605, 5.117605 ], [ 2.5588025, 2.5588025, 2.5588025 ], [ 7.6764075, 7.6764075, 7.6764075 ], [ 5.117605, 5.117605, 5.117605 ] ]

[ true, true, true ]

Ga2NSiTe6

A6B2CD

[ "Ga", "N", "Si", "Te" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 14, 52, 52, 52, 52, 52, 52, 31, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5755" ]

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_4964042399815085463498186

4964042399815085463498186097705920467732601973830486092100298541824836414156521492851263346146644074550155250316153141651752877707411923418032849017469321

2025-04-16T18:30:26

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.660588

null

CO_2384419967918143074469067

2384419967918143074469067462050267743474537182871220773647000491845713523858978656621089346893621591293427435881515929944176380922887721709019033959806411

1006855128508758280312620136513096803840287230554494066597101527863453707329794302665017279064643814046841745150725448685069118837995945434366831779657101

[ [ 0, 5.211665, 5.211665 ], [ 5.211665, 0, 5.211665 ], [ 5.211665, 5.211665, 0 ] ]

[ [ 5.211665, 5.211665, 5.211665 ], [ 0, 0, 0 ], [ 7.8574188539, 5.211665, 5.211665 ], [ 5.211665, 2.5659111461, 5.211665 ], [ 5.211665, 7.8574188539, 5.211665 ], [ 5.211665, 5.211665, 7.8574188539 ], [ 5.211665, 5.211665, 2.5659111461 ], [ 2.5659111461, 5.211665, 5.211665 ], [ 2.6058325, 2.6058325, 2.6058325 ], [ 7.8174975, 7.8174975, 7.8174975 ] ]

[ true, true, true ]

AsGa6N2S

A6B2CD

[ "As", "Ga", "N", "S" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 33, 16, 31, 31, 31, 31, 31, 31, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7261" ]

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_4932512881002151210820110

4932512881002151210820110868573406920730497481423671880904123944886938212667014653124856080112977109323591349778196399415311467740596530030223923363024937

2025-04-16T21:56:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-2.966819

null

CO_1378845083333103966832699

1378845083333103966832699468228444940740089164889445200081794475053814347485326240634357857865778967456328766489074957438235638316193421715949579703095569

7415377545711280527751765408734258485820449850092467533579029640775262316365905453927203321928749355762927671015871130202997787982848908444643194648575643

[ [ 0, 5.537915, 5.537915 ], [ 5.537915, 0, 5.537915 ], [ 5.537915, 5.537915, 0 ] ]

[ [ 2.7689575, 2.7689575, 2.7689575 ], [ 8.3068725, 8.3068725, 8.3068725 ], [ 5.537915, 5.537915, 5.537915 ], [ 7.855200152599999, 5.537915, 5.537915 ], [ 5.537915, 3.2206298473999997, 5.537915 ], [ 5.537915, 7.855200152599999, 5.537915 ], [ 5.537915, 5.537915, 7.855200152599999 ], [ 5.537915, 5.537915, 3.2206298473999997 ], [ 3.2206298473999997, 5.537915, 5.537915 ], [ 0, 0, 0 ] ]

[ true, true, true ]

BBr6Ca2Xe

A6B2CD

[ "B", "Br", "Ca", "Xe" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 20, 20, 5, 35, 35, 35, 35, 35, 35, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4480" ]

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_4932817260683349925335374

4932817260683349925335374933234755422468841460216615670981359944398909217148838768078358347384314963099258658908639783157030787442444571439147786109023706

2025-04-16T15:45:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.913446

null

CO_3435359794530700149503955

3435359794530700149503955130270250593003228813523249563042880423381262101367107204993835514589933981090977721845680828158466880322750449472273636633821459

4820700894358576514239052563165678389035699222019858652992974189022148419480530086876261249299295693575657187555520618232289635818949128842079906285349914

[ [ 0, 4.84157, 4.84157 ], [ 4.84157, 0, 4.84157 ], [ 4.84157, 4.84157, 0 ] ]

[ [ 0, 0, 0 ], [ 4.84157, 4.84157, 4.84157 ], [ 7.180435635599999, 4.84157, 4.84157 ], [ 4.84157, 2.5027043644, 4.84157 ], [ 4.84157, 7.180435635599999, 4.84157 ], [ 4.84157, 4.84157, 7.180435635599999 ], [ 4.84157, 4.84157, 2.5027043644 ], [ 2.5027043644, 4.84157, 4.84157 ], [ 2.420785, 2.420785, 2.420785 ], [ 7.2623549999999994, 7.2623549999999994, 7.2623549999999994 ] ]

[ true, true, true ]

AsN2S6Sb

A6B2CD

[ "As", "N", "S", "Sb" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 33, 16, 16, 16, 16, 16, 16, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6740" ]

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_4932761822431116450068761

4932761822431116450068761100622137767232441729650699580099867550746429333139118760428149554915588063432759694630244619009526654458066147426424833110945688

2025-04-16T22:03:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.397108

null

CO_9120077786898135095606701

9120077786898135095606701682791550906496207346931547623854748808946346038311599102457577790128276018682111535375746142932927201653127497524734726958139327

3250421369358561920857054206821302277147931796479733547679321199605673025189347515802982255495277320866980753039647274813684184427810267991057685002342340

[ [ 0, 5.319615, 5.319615 ], [ 5.319615, 0, 5.319615 ], [ 5.319615, 5.319615, 0 ] ]

[ [ 8.2661497485, 5.319615, 5.319615 ], [ 5.319615, 2.3730802515, 5.319615 ], [ 5.319615, 8.2661497485, 5.319615 ], [ 5.319615, 5.319615, 8.2661497485 ], [ 5.319615, 5.319615, 2.3730802515 ], [ 2.3730802515, 5.319615, 5.319615 ], [ 0, 0, 0 ], [ 2.6598075, 2.6598075, 2.6598075 ], [ 7.9794225, 7.9794225, 7.9794225 ], [ 5.319615, 5.319615, 5.319615 ] ]

[ true, true, true ]

CCa6O2Xe

A6B2CD

[ "C", "Ca", "O", "Xe" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 20, 20, 20, 20, 20, 20, 6, 8, 8, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8142" ]

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_4944561674978330671558357

4944561674978330671558357115184053107057656055835332924135131776861186854050135652632136865875901581861692171808208886452034787040292306424779110255657720

2025-04-16T16:24:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

28.916936

null

CO_9339142142906372642179849

9339142142906372642179849329837947077652255340667918155432211676481342924323851303955826505634342993550612737829799597358034856757589094122983642542116693

4796980767988734921488478953923452693152156258505822065773053271136100312894534484937009803743022578563917277777968525305847219634763101469047893875463740

[ [ 0, 4.280915, 4.280915 ], [ 4.280915, 0, 4.280915 ], [ 4.280915, 4.280915, 0 ] ]

[ [ 6.4381536868, 4.280915, 4.280915 ], [ 4.280915, 2.1236763132000003, 4.280915 ], [ 4.280915, 6.4381536868, 4.280915 ], [ 4.280915, 4.280915, 6.4381536868 ], [ 4.280915, 4.280915, 2.1236763132000003 ], [ 2.1236763132000003, 4.280915, 4.280915 ], [ 0, 0, 0 ], [ 2.1404575, 2.1404575, 2.1404575 ], [ 6.4213725, 6.4213725, 6.4213725 ], [ 4.280915, 4.280915, 4.280915 ] ]

[ true, true, true ]

C6As2SbSn

As2C6SbSn

A6B2CD

[ "As", "C", "Sb", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 6, 6, 6, 6, 6, 6, 51, 33, 33, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3208" ]

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_4940156150642508152084915

4940156150642508152084915782125447011167641400463370439087175111004557208302267450422922109233493279431265828475677103877637317177519995956023938015832556

2025-04-16T20:09:21

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.082341

null

CO_1299620016904773958478700

12996200169047739584787002303622272911526908645018768193991715247597201035542870304427730785295890138894214312060886221556661248811894813931170617481828085

808424138357582944807259043289013696359660368497604177051093665075828801322634986532873974128802638947762730874481988685935911037773727463367543059336557

[ [ 0, 5.326155, 5.326155 ], [ 5.326155, 0, 5.326155 ], [ 5.326155, 5.326155, 0 ] ]

[ [ 0, 0, 0 ], [ 8.1832110651, 5.326155, 5.326155 ], [ 5.326155, 2.4690989349, 5.326155 ], [ 5.326155, 8.1832110651, 5.326155 ], [ 5.326155, 5.326155, 8.1832110651 ], [ 5.326155, 5.326155, 2.4690989349 ], [ 2.4690989349, 5.326155, 5.326155 ], [ 5.326155, 5.326155, 5.326155 ], [ 2.6630775, 2.6630775, 2.6630775 ], [ 7.9892325, 7.9892325, 7.9892325 ] ]

[ true, true, true ]

Al2Bi6HeSe

A6B2CD

[ "Al", "Bi", "He", "Se" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 2, 83, 83, 83, 83, 83, 83, 34, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6209" ]

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_4942450606251912001400422

4942450606251912001400422098014194790950986814362237534847124331685291882745204462527797368499577945983991038074586814653997799532098123659204562929134471

2025-04-16T18:06:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.774362

null

CO_9338880519009253702961557

9338880519009253702961557186519680109089890822748450425382922875284353678139168587352356374146882623184068605569871040514252641713704486316680422369691079

9554798707232904534856448027812584194679717556678050561368501818574019831802541535776101810027833304787907693800940747398559033106689771071311440603637411

[ [ 0, 4.57563, 4.57563 ], [ 4.57563, 0, 4.57563 ], [ 4.57563, 4.57563, 0 ] ]

[ [ 4.57563, 4.57563, 4.57563 ], [ 0, 0, 0 ], [ 6.521645439, 4.57563, 4.57563 ], [ 4.57563, 2.629614561, 4.57563 ], [ 4.57563, 6.521645439, 4.57563 ], [ 4.57563, 4.57563, 6.521645439 ], [ 4.57563, 4.57563, 2.629614561 ], [ 2.629614561, 4.57563, 4.57563 ], [ 2.287815, 2.287815, 2.287815 ], [ 6.8634450000000005, 6.8634450000000005, 6.8634450000000005 ] ]

[ true, true, true ]

CAl2SbSi6

Al2CSbSi6

A6B2CD

[ "Al", "C", "Sb", "Si" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 6, 51, 14, 14, 14, 14, 14, 14, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1413" ]

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_4942756134088289450500703

49427561340882894505007033920530746811894443514173060678871948222540537294558893798159234966904954167670128142414347353694387837741952995048726731379500

2025-04-16T17:21:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.293347

null

CO_1227458064187121705753598

12274580641871217057535982727736045441081653916415365444012279986886976016960489311510181878131746187578216612243653506833598340219442502671657324229078448

2459394658555757824294364877215360948074764047552987469788140206201665075348500350725832591748573248864631064618964239622705971757548754344756297784802522

[ [ 0, 5.093905, 5.093905 ], [ 5.093905, 0, 5.093905 ], [ 5.093905, 5.093905, 0 ] ]

[ [ 0, 0, 0 ], [ 7.429154808200001, 5.093905, 5.093905 ], [ 5.093905, 2.7586551918000004, 5.093905 ], [ 5.093905, 7.429154808200001, 5.093905 ], [ 5.093905, 5.093905, 7.429154808200001 ], [ 5.093905, 5.093905, 2.7586551918000004 ], [ 2.7586551918000004, 5.093905, 5.093905 ], [ 2.5469525, 2.5469525, 2.5469525 ], [ 7.640857500000001, 7.640857500000001, 7.640857500000001 ], [ 5.093905, 5.093905, 5.093905 ] ]

[ true, true, true ]

Ge6PS2Sb

A6B2CD

[ "Ge", "P", "S", "Sb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 51, 32, 32, 32, 32, 32, 32, 16, 16, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_953" ]

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_4942721451188360586945377

4942721451188360586945377653315846946858264683382565973993375320418504572605766581471137349404730666252731366256555253453906487135408007116387360617606007

2025-04-16T17:21:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.937074

null

CO_2203810822937337090580952

2203810822937337090580952511400907376678252645033266897456893058083502186817049266503612590080618858762535982795014229811860104965277193645572175839156104

7417448232888971683795053561378663599068665027761794795865371754966719290499256080232858183325276304055358614444784561268663469569680373506391377309601818

[ [ 0, 4.58918, 4.58918 ], [ 4.58918, 0, 4.58918 ], [ 4.58918, 4.58918, 0 ] ]

[ [ 2.29459, 2.29459, 2.29459 ], [ 6.88377, 6.88377, 6.88377 ], [ 6.8060292908, 4.58918, 4.58918 ], [ 4.58918, 2.3723307092, 4.58918 ], [ 4.58918, 6.8060292908, 4.58918 ], [ 4.58918, 4.58918, 6.8060292908 ], [ 4.58918, 4.58918, 2.3723307092 ], [ 2.3723307092, 4.58918, 4.58918 ], [ 0, 0, 0 ], [ 4.58918, 4.58918, 4.58918 ] ]

[ true, true, true ]

As6OP2Si

A6B2CD

[ "As", "O", "P", "Si" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 15, 15, 33, 33, 33, 33, 33, 33, 14, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7902" ]

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_4943332359698222926445221

494333235969822292644522133994639021118943951813483064129518569224803769496698256507149773547929322736718060307342945889053402719309027040792306141671894

2025-04-16T15:42:55

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.311639

null

CO_1137503491606721301876169

11375034916067213018761695542181434049292078264702184674494651459501559769259772510789824282867589703824682384639196253680608143417850584770285803891761613

4475582527284388651483673616105744913789371670278889574838150138047404347697068585887145506175449994099344019412277470335877814110721061598458513448776071

[ [ 0, 4.865335, 4.865335 ], [ 4.865335, 0, 4.865335 ], [ 4.865335, 4.865335, 0 ] ]

[ [ 4.865335, 4.865335, 4.865335 ], [ 2.4326675, 2.4326675, 2.4326675 ], [ 7.2980025, 7.2980025, 7.2980025 ], [ 0, 0, 0 ], [ 7.3032570618, 4.865335, 4.865335 ], [ 4.865335, 2.4274129382, 4.865335 ], [ 4.865335, 7.3032570618, 4.865335 ], [ 4.865335, 4.865335, 7.3032570618 ], [ 4.865335, 4.865335, 2.4274129382 ], [ 2.4274129382, 4.865335, 4.865335 ] ]

[ true, true, true ]

Al6AsGaGe2

A6B2CD

[ "Al", "As", "Ga", "Ge" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 33, 32, 32, 31, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_443" ]

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_4945258397864777093955659

4945258397864777093955659518481174675417408689812142609633693552066842537438480133315358684214823773506525398764708088833099190593030444363249320084309276

2025-04-16T19:07:32

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.413667

null

CO_6213052463798775227854688

6213052463798775227854688580427426662838088542668906583718556325036984303794355319028852122512556135997406546571514882309853901391010890244388622667518112

8615375658526840273480475789252502776201616434881596907528404443901687226291469707851305839389941872381021653263315027160526479471950836571727100372153904

[ [ 0, 4.366775, 4.366775 ], [ 4.366775, 0, 4.366775 ], [ 4.366775, 4.366775, 0 ] ]

[ [ 6.789898447499999, 4.366775, 4.366775 ], [ 4.366775, 1.9436515524999998, 4.366775 ], [ 4.366775, 6.789898447499999, 4.366775 ], [ 4.366775, 4.366775, 6.789898447499999 ], [ 4.366775, 4.366775, 1.9436515524999998 ], [ 1.9436515524999998, 4.366775, 4.366775 ], [ 2.1833875, 2.1833875, 2.1833875 ], [ 6.550162499999999, 6.550162499999999, 6.550162499999999 ], [ 4.366775, 4.366775, 4.366775 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2GaNSi6

A6B2CD

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

[ 0.2, 0.1, 0.1, 0.6 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8387" ]

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_4945610725316075500801061

4945610725316075500801061018118766806258055020789460539140205948371086794231465274347987986280338809909101674488787882241731249698517881226713224706675678

2025-04-16T17:27:47

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.284769

null

CO_1094859234748079312185673

10948592347480793121856730020913548908437683360586004882090820431706909227144008059435042193432817306458447667918804121950190686001201788226533766885661201

4736404667105528493461026347159668437969403843619446232388009396190721684617800548720108224919968120596488202123173137100810101795207905581456661678605972

[ [ 0, 6.283415, 6.283415 ], [ 6.283415, 0, 6.283415 ], [ 6.283415, 6.283415, 0 ] ]

[ [ 0, 0, 0 ], [ 3.1417075, 3.1417075, 3.1417075 ], [ 9.4251225, 9.4251225, 9.4251225 ], [ 9.2975691755, 6.283415, 6.283415 ], [ 6.283415, 3.2692608245, 6.283415 ], [ 6.283415, 9.2975691755, 6.283415 ], [ 6.283415, 6.283415, 9.2975691755 ], [ 6.283415, 6.283415, 3.2692608245 ], [ 3.2692608245, 6.283415, 6.283415 ], [ 6.283415, 6.283415, 6.283415 ] ]

[ true, true, true ]

NeRb6S2Tl

A6B2CD

[ "Ne", "Rb", "S", "Tl" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 81, 16, 16, 37, 37, 37, 37, 37, 37, 10 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8697" ]

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_4962674313724769872047333

4962674313724769872047333788773910391869459320258558264912563222578191553199642000947947602901941003153973081741457236626950332295173726310907464803610662

2025-04-16T17:31:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.228592

null

CO_1261213515015416115853697

12612135150154161158536974711687339644031332012497764639002167320451298776008026492280337652537422209631628035322307388968160464944115097164808933745648325

65880640164877472117233056977743028846608283031939426825837844485416719622247173862504143621649292445862303209289538758528698553433654985973300538034656

[ [ 0, 4.725795, 4.725795 ], [ 4.725795, 0, 4.725795 ], [ 4.725795, 4.725795, 0 ] ]

[ [ 4.725795, 4.725795, 4.725795 ], [ 6.744465592199999, 4.725795, 4.725795 ], [ 4.725795, 2.7071244078, 4.725795 ], [ 4.725795, 6.744465592199999, 4.725795 ], [ 4.725795, 4.725795, 6.744465592199999 ], [ 4.725795, 4.725795, 2.7071244078 ], [ 2.7071244078, 4.725795, 4.725795 ], [ 0, 0, 0 ], [ 2.3628975, 2.3628975, 2.3628975 ], [ 7.0886925, 7.0886925, 7.0886925 ] ]

[ true, true, true ]

Ga2OSi6Sn

A6B2CD

[ "Ga", "O", "Si", "Sn" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 8, 14, 14, 14, 14, 14, 14, 50, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_236" ]

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_4957694441011627856656718

4957694441011627856656718839954780313487627679485216211183861828371319156069738370681886560580882202879143654477301645640233014036079515262828398961145006

2025-04-16T17:17:21

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.607328

null

CO_2136773397667339014718981

2136773397667339014718981697483489167122182301887932978884869661132761317507362577680296984235675588795414122072859137169451451315434019894269585026046933

4369364105820235435127430903672610924074297865812009547165548311130070941998380597064407756525342694261830690478511359440686055475777569964236923359100869

[ [ 0, 4.470525, 4.470525 ], [ 4.470525, 0, 4.470525 ], [ 4.470525, 4.470525, 0 ] ]

[ [ 6.7206296430000005, 4.470525, 4.470525 ], [ 4.470525, 2.220420357, 4.470525 ], [ 4.470525, 6.7206296430000005, 4.470525 ], [ 4.470525, 4.470525, 6.7206296430000005 ], [ 4.470525, 4.470525, 2.220420357 ], [ 2.220420357, 4.470525, 4.470525 ], [ 0, 0, 0 ], [ 4.470525, 4.470525, 4.470525 ], [ 2.2352625, 2.2352625, 2.2352625 ], [ 6.7057875000000005, 6.7057875000000005, 6.7057875000000005 ] ]

[ true, true, true ]

N2P6SSi

A6B2CD

[ "N", "P", "S", "Si" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 15, 15, 15, 15, 15, 15, 16, 14, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8170" ]

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_4957493009905654270847241

4957493009905654270847241363144032531165558819435428780465766498770439111240677230161610873186133397249869700044953757905628830197767464978572519695524918

2025-04-16T16:06:34

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

30.160926

null

CO_8764875060770593061142882

8764875060770593061142882682470574559007680385664113021022062793423463256316810375241227113039095253973944095177338668414678216331142994947854148001954342

5260633678850544345540278988086738028866010386326144534890209018794003941988168592683937101457364390769602290221117452226720413460122325877446728523827501

[ [ 0, 3.52879, 3.52879 ], [ 3.52879, 0, 3.52879 ], [ 3.52879, 3.52879, 0 ] ]

[ [ 1.764395, 1.764395, 1.764395 ], [ 5.293184999999999, 5.293184999999999, 5.293184999999999 ], [ 0, 0, 0 ], [ 3.52879, 3.52879, 3.52879 ], [ 5.4734355932, 3.52879, 3.52879 ], [ 3.52879, 1.5841444068, 3.52879 ], [ 3.52879, 5.4734355932, 3.52879 ], [ 3.52879, 3.52879, 5.4734355932 ], [ 3.52879, 3.52879, 1.5841444068 ], [ 1.5841444068, 3.52879, 3.52879 ] ]

[ true, true, true ]

H2BN6O

BH2N6O

A6B2CD

[ "B", "H", "N", "O" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 1, 1, 5, 8, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7304" ]

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_4957690885444234177451102

4957690885444234177451102114904953724087920276345389263203260722344998904541928770193532534767020272426285724727849781882107659762126589799013745325514705

2025-04-16T16:07:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

21.410552

null

CO_6531604720857338321449574

6531604720857338321449574864289542131823752291944670589252511965727176531528334434328255921301825670843633822293291343064675090461354204390737493780148134

10498283706190911151768426625664481628366979845711501368837926426938069999621850688477655387255263388419495616884314306209452390233022248559913011322251273

[ [ 0, 4.28843, 4.28843 ], [ 4.28843, 0, 4.28843 ], [ 4.28843, 4.28843, 0 ] ]

[ [ 6.613959820400001, 4.28843, 4.28843 ], [ 4.28843, 1.9629001796, 4.28843 ], [ 4.28843, 6.613959820400001, 4.28843 ], [ 4.28843, 4.28843, 6.613959820400001 ], [ 4.28843, 4.28843, 1.9629001796 ], [ 1.9629001796, 4.28843, 4.28843 ], [ 2.144215, 2.144215, 2.144215 ], [ 6.432645, 6.432645, 6.432645 ], [ 4.28843, 4.28843, 4.28843 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C2AlNP6

AlC2NP6

A6B2CD

[ "Al", "C", "N", "P" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 15, 15, 15, 15, 15, 15, 6, 6, 13, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4816" ]

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_4958741191049041700060286

4958741191049041700060286253520259850551622960465410700987154144469817648658821999540180021082722747998420233378397176799388789443320707349448273562820080

2025-04-16T21:04:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.123222

null

CO_7703516792927300045906889

7703516792927300045906889959954733179141562096256999548719969177103926726253852700821341701963109910373967862932433547253470644546886420863423279498930446

3456662103288899213322140912515563137028049795580487878325073999928700937640427026275614504745864252552223587085233949760524359509162352044691893483223230

[ [ 0, 5.01811, 5.01811 ], [ 5.01811, 0, 5.01811 ], [ 5.01811, 5.01811, 0 ] ]

[ [ 7.6489043485999995, 5.01811, 5.01811 ], [ 5.01811, 2.3873156514, 5.01811 ], [ 5.01811, 7.6489043485999995, 5.01811 ], [ 5.01811, 5.01811, 7.6489043485999995 ], [ 5.01811, 5.01811, 2.3873156514 ], [ 2.3873156514, 5.01811, 5.01811 ], [ 5.01811, 5.01811, 5.01811 ], [ 2.509055, 2.509055, 2.509055 ], [ 7.527165, 7.527165, 7.527165 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2OSb6Si

A6B2CD

[ "Al", "O", "Sb", "Si" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 14, 13, 13, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2382" ]

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_4958492559911312619408195

4958492559911312619408195920391586477270730932099248049499051216969759443557164722184441768830010041237392586849997844720619545940323604784228151810843052

2025-04-16T21:04:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.805562

null

CO_1324249685024082579559390

13242496850240825795593901472929851477035931148298023315994938078176065852266007980863084452710092493525435183508607524840605645238044669934222790176633214

943643840401160566568409931637119258632188521210345372389092689402431553424584089613502854748184914590341692277864334391824346043823554189832558893831822

[ [ 0, 6.56488, 6.56488 ], [ 6.56488, 0, 6.56488 ], [ 6.56488, 6.56488, 0 ] ]

[ [ 0, 0, 0 ], [ 6.56488, 6.56488, 6.56488 ], [ 3.28244, 3.28244, 3.28244 ], [ 9.84732, 9.84732, 9.84732 ], [ 9.9742847792, 6.56488, 6.56488 ], [ 6.56488, 3.1554752207999996, 6.56488 ], [ 6.56488, 9.9742847792, 6.56488 ], [ 6.56488, 6.56488, 9.9742847792 ], [ 6.56488, 6.56488, 3.1554752207999996 ], [ 3.1554752207999996, 6.56488, 6.56488 ] ]

[ true, true, true ]

AlFGa2Xe6

A6B2CD

[ "Al", "F", "Ga", "Xe" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 9, 13, 31, 31, 54, 54, 54, 54, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10327" ]

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_4958099089362429325852639

4958099089362429325852639956318200403521850221719125114349596015497204366786972440629342129066564013530386932804599568911299876169291639287538494299490033

2025-04-17T17:45:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.345954

null

CO_6126377079550301773193509

6126377079550301773193509680876812214546493992345879219933406560792104378912188838290676031135575452939620511520355327545829273213466213592015271180677389

11081898598875849634505072901072230179762380119128119026216913549684799598509486326650561614371914495249960833788863002906099718064106881150325281716126939

[ [ 0, 5.520455, 5.520455 ], [ 5.520455, 0, 5.520455 ], [ 5.520455, 5.520455, 0 ] ]

[ [ 5.520455, 5.520455, 5.520455 ], [ 0, 0, 0 ], [ 8.7529022207, 5.520455, 5.520455 ], [ 5.520455, 2.2880077793, 5.520455 ], [ 5.520455, 8.7529022207, 5.520455 ], [ 5.520455, 5.520455, 8.7529022207 ], [ 5.520455, 5.520455, 2.2880077793 ], [ 2.2880077793, 5.520455, 5.520455 ], [ 2.7602275, 2.7602275, 2.7602275 ], [ 8.280682500000001, 8.280682500000001, 8.280682500000001 ] ]

[ true, true, true ]

BBr2NaSn6

A6B2CD

[ "B", "Br", "Na", "Sn" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 11, 5, 50, 50, 50, 50, 50, 50, 35, 35 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2429" ]

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_4958463429323314129514529

4958463429323314129514529782372891277296510089132617676431047059065277887825439134475886194872884414688029821195580417693139372929995306309341469099593583

2025-04-16T16:56:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.824073

null

CO_1130533590715215032954078

11305335907152150329540789083639446130198611585273325948086240384963814296064011881417928109417991858065908714909605498781658794344431149156694915564263336

2084779892452215388648558733901665818542782565996936888464699669786476328871811624286334179811056803002763016326068664958686390243195502105137367337365808

[ [ 0, 5.03164, 5.03164 ], [ 5.03164, 0, 5.03164 ], [ 5.03164, 5.03164, 0 ] ]

[ [ 2.51582, 2.51582, 2.51582 ], [ 7.547460000000001, 7.547460000000001, 7.547460000000001 ], [ 5.03164, 5.03164, 5.03164 ], [ 7.6974028720000005, 5.03164, 5.03164 ], [ 5.03164, 2.365877128, 5.03164 ], [ 5.03164, 7.6974028720000005, 5.03164 ], [ 5.03164, 5.03164, 7.6974028720000005 ], [ 5.03164, 5.03164, 2.365877128 ], [ 2.365877128, 5.03164, 5.03164 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ge2NSiSn6

A6B2CD

[ "Ge", "N", "Si", "Sn" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 32, 32, 14, 50, 50, 50, 50, 50, 50, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6247" ]

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_4958099555626146889878400

4958099555626146889878400902289729334168917946952334314151272623176553394788262634726884166598100108560275811381814856774508281563350441790073700310710543

2025-04-16T16:56:48

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.8194

null

CO_4072894205015349777272002

4072894205015349777272002897210261118515851836897338339462685931029224636135627663242681216519235108234174671024244202084853541728507551015730736314527732

3372741789263401802729587684899181696325365115218303883806526926527138034168320307352348523004099962872964852705240934139704418690035603328408915879492114

[ [ 0, 6.074595, 6.074595 ], [ 6.074595, 0, 6.074595 ], [ 6.074595, 6.074595, 0 ] ]

[ [ 0, 0, 0 ], [ 8.509049692200001, 6.074595, 6.074595 ], [ 6.074595, 3.6401403078000003, 6.074595 ], [ 6.074595, 8.509049692200001, 6.074595 ], [ 6.074595, 6.074595, 8.509049692200001 ], [ 6.074595, 6.074595, 3.6401403078000003 ], [ 3.6401403078000003, 6.074595, 6.074595 ], [ 3.0372975, 3.0372975, 3.0372975 ], [ 9.1118925, 9.1118925, 9.1118925 ], [ 6.074595, 6.074595, 6.074595 ] ]

[ true, true, true ]

Ar2FKrMg6

A6B2CD

[ "Ar", "F", "Kr", "Mg" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 36, 12, 12, 12, 12, 12, 12, 18, 18, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8014" ]

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"}