colabfit/ABC2D6-16_PRL_2018 · Datasets at Hugging Face

PO_4381149219498332673892971

4381149219498332673892971732697580256008086673942021834294896373780876146447423669028178230165155684436210037666535058094060933954737082937283316919260860

2025-04-16T16:26:45

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.685559

null

CO_8323503710359259336612243

832350371035925933661224307995378897184852170133564012467154909767946901894056301770158380530533195906723778882416247814046880617058165358775080028896400

11647046321274753017589066069384008269775744309740857367127343764627234397578394825283807091434655799242547332037023897873009926500843465988402745205137223

[ [ 0, 6.45433, 6.45433 ], [ 6.45433, 0, 6.45433 ], [ 6.45433, 6.45433, 0 ] ]

[ [ 9.663035616199998, 6.45433, 6.45433 ], [ 6.454329999999999, 3.2456243837999996, 6.45433 ], [ 6.45433, 9.663035616199998, 6.454329999999999 ], [ 6.454329999999999, 6.454329999999999, 9.663035616199998 ], [ 6.45433, 6.45433, 3.2456243837999996 ], [ 3.2456243837999996, 6.454329999999999, 6.454329999999999 ], [ 0, 0, 0 ], [ 6.45433, 6.45433, 6.45433 ], [ 3.227165, 3.227165, 3.227165 ], [ 9.681495, 9.681495, 9.681495 ] ]

[ true, true, true ]

Ar6BaCl2Rb

A6B2CD

[ "Ar", "Ba", "Cl", "Rb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 18, 18, 18, 18, 18, 18, 56, 37, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10500" ]

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_4381037331514953540251153

4381037331514953540251153537704713373042110002705903083001200498932736228575858858325215062893720839179220337838935479614903329625921457577424368153178211

2025-04-16T21:13:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.818414

null

CO_1036213087297025813124265

10362130872970258131242653107994320201760589028626400922864525640045151865236262745704148347728939724433352527450637939713395984662839927601074835570998707

10901249498774128467905807466713206601080749869939494841474294454094779158341971616445400761318493024789509995217813772058815642840990312403432024602124091

[ [ 0, 5.14524, 5.14524 ], [ 5.14524, 0, 5.14524 ], [ 5.14524, 5.14524, 0 ] ]

[ [ 5.14524, 5.14524, 5.14524 ], [ 0, 0, 0 ], [ 2.57262, 2.57262, 2.57262 ], [ 7.71786, 7.71786, 7.71786 ], [ 7.8198386568, 5.14524, 5.14524 ], [ 5.14524, 2.4706413432, 5.14524 ], [ 5.14524, 7.8198386568, 5.14524 ], [ 5.14524, 5.14524, 7.8198386568 ], [ 5.14524, 5.14524, 2.4706413432 ], [ 2.4706413432, 5.14524, 5.14524 ] ]

[ true, true, true ]

AsGa6SbSn2

A6B2CD

[ "As", "Ga", "Sb", "Sn" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 51, 33, 50, 50, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2529" ]

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_4379722941596384824521324

4379722941596384824521324775839622184993307581634334874196489135663539154156040145047130196082862969261526090787291963210286736992484472511733704897611054

2025-04-16T15:44:18

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.486221

null

CO_1042106363652603817362460

10421063636526038173624601308527584912534064628620285597447610411881033880374039566684603737424810575275847274775116424065446066784314837876268630735817634

5989012346408165624154485175115176018257581220432716863460788379395232675188948327783049827126354579877510776030537588374763162372526819543586944077203822

[ [ 0, 3.584835, 3.584835 ], [ 3.584835, 0, 3.584835 ], [ 3.584835, 3.584835, 0 ] ]

[ [ 3.584835, 3.584835, 3.584835 ], [ 1.7924175, 1.7924175, 1.7924175 ], [ 5.3772525, 5.3772525, 5.3772525 ], [ 5.214859474500001, 3.5848350000000004, 3.5848350000000004 ], [ 3.5848350000000004, 1.9548105255000001, 3.5848350000000004 ], [ 3.5848350000000004, 5.214859474500001, 3.5848350000000004 ], [ 3.5848350000000004, 3.5848350000000004, 5.214859474500001 ], [ 3.5848350000000004, 3.5848350000000004, 1.9548105255000001 ], [ 1.9548105255000001, 3.5848350000000004, 3.5848350000000004 ], [ 0, 0, 0 ] ]

[ true, true, true ]

B2LiO6S

A6B2CD

[ "B", "Li", "O", "S" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 16, 5, 5, 8, 8, 8, 8, 8, 8, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6691" ]

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_4379286804583817691294990

4379286804583817691294990026203477267219346665948902069180996285815128062915999293608139998435440823753337707901187216981432935184998272178063361986770026

2025-04-16T21:57:13

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.733494

null

CO_4324106957282869338712786

4324106957282869338712786546451161682945934261716092846426332578797988287392605576411667536464269830476813586460608080621789204655148579274771091600646341

11595607157254107678912597126962443112151145323601304700726541837781875402230661911790501580870056132595195967354717757173760659236471559650311721842240704

[ [ 0, 4.93945, 4.93945 ], [ 4.93945, 0, 4.93945 ], [ 4.93945, 4.93945, 0 ] ]

[ [ 4.93945, 4.93945, 4.93945 ], [ 0, 0, 0 ], [ 2.469725, 2.469725, 2.469725 ], [ 7.409174999999999, 7.409174999999999, 7.409174999999999 ], [ 7.5039136509999995, 4.93945, 4.93945 ], [ 4.93945, 2.3749863490000003, 4.93945 ], [ 4.93945, 7.5039136509999995, 4.93945 ], [ 4.93945, 4.93945, 7.5039136509999995 ], [ 4.93945, 4.93945, 2.3749863490000003 ], [ 2.3749863490000003, 4.93945, 4.93945 ] ]

[ true, true, true ]

AsP6SbSn2

A6B2CD

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

[ 0.1, 0.6, 0.1, 0.2 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8982" ]

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_4379960242655159085099404

4379960242655159085099404028330358977724624219336427489068660401443560645781421611194735248642628837410158663501713906924294475906065483554778005389912000

2025-04-16T16:45:11

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

25.469638

null

CO_9917350805255427344114817

9917350805255427344114817371348814619103590844810195003234575458586340234173900758181458150173589035104415747538050405676087025108975533572427977797941915

4310616832244979544003395958103053450086570908352874672794528707351506360942182587963348058339069571815557852977059058890285129507137543629579225960612733

[ [ 0, 3.691875, 3.691875 ], [ 3.691875, 0, 3.691875 ], [ 3.691875, 3.691875, 0 ] ]

[ [ 1.8459375, 1.8459375, 1.8459375 ], [ 5.5378125, 5.5378125, 5.5378125 ], [ 0, 0, 0 ], [ 3.691875, 3.691875, 3.691875 ], [ 5.4745337625, 3.691875, 3.691875 ], [ 3.691875, 1.9092162375000001, 3.691875 ], [ 3.691875, 5.4745337625, 3.691875 ], [ 3.691875, 3.691875, 5.4745337625 ], [ 3.691875, 3.691875, 1.9092162375000001 ], [ 1.9092162375000001, 3.691875, 3.691875 ] ]

[ true, true, true ]

GeN6OP2

A6B2CD

[ "Ge", "N", "O", "P" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 15, 15, 32, 8, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_534" ]

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_4379240761131631659909446

4379240761131631659909446529793370231538740172445583601008785619146794470648627217546483875996030466919095003488077395601873068974350103511159601358542802

2025-04-16T16:06:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-5.409191

null

CO_8657625300463104346439682

8657625300463104346439682285948117871954228371077009760770072401727547117818031416235069543617465272317078494354991411124679614457008445509140869075421425

2119076074554241399011274642886883563420254722789447164107721399661601617632593305253142654658271822958467369517730008183919526683161764417354272672584255

[ [ 0, 5.36631, 5.36631 ], [ 5.36631, 0, 5.36631 ], [ 5.36631, 5.36631, 0 ] ]

[ [ 0, 0, 0 ], [ 5.36631, 5.36631, 5.36631 ], [ 8.17825644, 5.36631, 5.36631 ], [ 5.36631, 2.55436356, 5.36631 ], [ 5.36631, 8.17825644, 5.36631 ], [ 5.36631, 5.36631, 8.17825644 ], [ 5.36631, 5.36631, 2.55436356 ], [ 2.55436356, 5.36631, 5.36631 ], [ 2.683155, 2.683155, 2.683155 ], [ 8.049465000000001, 8.049465000000001, 8.049465000000001 ] ]

[ true, true, true ]

Ba2KPbS6

A6B2CD

[ "Ba", "K", "Pb", "S" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 82, 19, 16, 16, 16, 16, 16, 16, 56, 56 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8891" ]

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_4385083000609602150232454

4385083000609602150232454518304708127813492307241402875411858487788512109568822225171094464454057844556182441717176450441744468972572135970576803051551313

2025-04-16T16:47:26

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.831747

null

CO_1014552046757710417258735

10145520467577104172587358832216959684335383913266294958362701113679799661019003787723082759213303954391917687226512393725474466849473067262897673079948224

8599336273363576859145306898958562111837127798381642685371882726177044535756711449321170445177053189275765979896386758990282227581252101862254293272396633

[ [ 0, 4.83427, 4.83427 ], [ 4.83427, 0, 4.83427 ], [ 4.83427, 4.83427, 0 ] ]

[ [ 6.970533913, 4.83427, 4.83427 ], [ 4.83427, 2.6980060870000004, 4.83427 ], [ 4.83427, 6.970533913, 4.83427 ], [ 4.83427, 4.83427, 6.970533913 ], [ 4.83427, 4.83427, 2.6980060870000004 ], [ 2.6980060870000004, 4.83427, 4.83427 ], [ 2.417135, 2.417135, 2.417135 ], [ 7.251405, 7.251405, 7.251405 ], [ 0, 0, 0 ], [ 4.83427, 4.83427, 4.83427 ] ]

[ true, true, true ]

Ge6NSi2Sn

A6B2CD

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

[ 0.6, 0.1, 0.2, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_7809" ]

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_4385259063547869727833012

4385259063547869727833012283960567513368521763584409562532066640498746532836883310441471469191020193489539241572680578468723916833153790448957729810092479

2025-04-16T21:23:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.355853

null

CO_5325696021103839507310708

5325696021103839507310708935168049299719129182408736575009967610944436467408847065749084312959543649310162903071624198464797578924756630236605660344287022

2662117302250184790315149880587333387331969539206295054577245741828753616881594179874601995917657122514408654820061982530652396134527982676327345289866653

[ [ 0, 3.81815, 3.81815 ], [ 3.81815, 0, 3.81815 ], [ 3.81815, 3.81815, 0 ] ]

[ [ 1.909075, 1.909075, 1.909075 ], [ 5.727225000000001, 5.727225000000001, 5.727225000000001 ], [ 0, 0, 0 ], [ 3.81815, 3.81815, 3.81815 ], [ 5.825275092, 3.81815, 3.81815 ], [ 3.81815, 1.811024908, 3.81815 ], [ 3.81815, 5.825275092, 3.81815 ], [ 3.81815, 3.81815, 5.825275092 ], [ 3.81815, 3.81815, 1.811024908 ], [ 1.811024908, 3.81815, 3.81815 ] ]

[ true, true, true ]

C2AsO6Sn

AsC2O6Sn

A6B2CD

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

[ 0.1, 0.2, 0.6, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_89" ]

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_4386065297626326043636764

438606529762632604363676491004046303734024643332999920025509172551232646630642475964660540332610712555530681594758274716465763606649266379799946159807028

2025-04-16T17:06:57

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.396557

null

CO_4512080188693341742158505

4512080188693341742158505899057965770074574504438303173335644513071687141075595272066799367491252873961747268915631664123037314517974211090364226748775657

11015522274504714201489000194374150718392340653148112446953182465682168753979679069286400877609669256350887240089752345132446918908081864980355579958223806

[ [ 0, 4.849355, 4.849355 ], [ 4.849355, 0, 4.849355 ], [ 4.849355, 4.849355, 0 ] ]

[ [ 2.4246775, 2.4246775, 2.4246775 ], [ 7.274032500000001, 7.274032500000001, 7.274032500000001 ], [ 4.849355, 4.849355, 4.849355 ], [ 7.2534712348, 4.849355, 4.849355 ], [ 4.849355, 2.4452387652, 4.849355 ], [ 4.849355, 7.2534712348, 4.849355 ], [ 4.849355, 4.849355, 7.2534712348 ], [ 4.849355, 4.849355, 2.4452387652 ], [ 2.4452387652, 4.849355, 4.849355 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al6GaSSb2

A6B2CD

[ "Al", "Ga", "S", "Sb" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 51, 16, 13, 13, 13, 13, 13, 13, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6218" ]

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_4386245655959995465200193

4386245655959995465200193644246835830673531584580289001192846154237834476892383048881345924452169776675559728969633479893886889821261652194187561594404717

2025-04-16T20:19:21

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.57801

null

CO_1053932893586597212575133

10539328935865972125751335644909846393051996232863356073351309494458956255938664151683571801403361017612874300189722178938051122729772097898220961427097084

12784179711266356343380757300066886239998984285197835589586202349964529205837017148082593170557423343841128222047286792327241484783629293069707259366304279

[ [ 0, 6.129175, 6.129175 ], [ 6.129175, 0, 6.129175 ], [ 6.129175, 6.129175, 0 ] ]

[ [ 3.0645875, 3.0645875, 3.0645875 ], [ 9.1937625, 9.1937625, 9.1937625 ], [ 9.053281809, 6.129175, 6.129175 ], [ 6.129175, 3.2050681910000005, 6.129175 ], [ 6.129175, 9.053281809, 6.129175 ], [ 6.129175, 6.129175, 9.053281809 ], [ 6.129175, 6.129175, 3.2050681910000005 ], [ 3.2050681910000005, 6.129175, 6.129175 ], [ 0, 0, 0 ], [ 6.129175, 6.129175, 6.129175 ] ]

[ true, true, true ]

BiCa6GaKr2

A6B2CD

[ "Bi", "Ca", "Ga", "Kr" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 36, 36, 20, 20, 20, 20, 20, 20, 83, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6340" ]

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_4389245778111716071904435

4389245778111716071904435824896234597755331100411737158424732388381309371392179063414302422189485048490587432972692912467830387424617007614345386642461377

2025-04-16T20:04:32

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.449924

null

CO_1002439398958164568884497

10024393989581645688844974880437103127255940512772089173525789630189712732556831764723732547835384165287089067934462702973742129458392725507508889845431967

6681439221107091181588563417011589916496704115000404773823536265588294154563692030058092005269069134315938491937864849127777710714083812251712751500049444

[ [ 0, 4.741485, 4.741485 ], [ 4.741485, 0, 4.741485 ], [ 4.741485, 4.741485, 0 ] ]

[ [ 0, 0, 0 ], [ 4.741485, 4.741485, 4.741485 ], [ 7.136883222000001, 4.741485, 4.741485 ], [ 4.741485, 2.346086778, 4.741485 ], [ 4.741485, 7.136883222000001, 4.741485 ], [ 4.741485, 4.741485, 7.136883222000001 ], [ 4.741485, 4.741485, 2.346086778 ], [ 2.346086778, 4.741485, 4.741485 ], [ 2.3707425, 2.3707425, 2.3707425 ], [ 7.1122274999999995, 7.1122274999999995, 7.1122274999999995 ] ]

[ true, true, true ]

AlGa6N2P

A6B2CD

[ "Al", "Ga", "N", "P" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 15, 13, 31, 31, 31, 31, 31, 31, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_10722" ]

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_4389233553704088771720133

4389233553704088771720133880656352135295727984044005105220759148331879308692845210119632466150421447631120262193899736856444985472718847470374030951415091

2025-04-16T16:46:28

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

29.720476

null

CO_1157958868743352809830803

11579588687433528098308035611545721971184603078769139725253013711319321070136676125173566623976913734888540069558535628493226192167311649530895061115750559

10162098980176377432200172289779940398212875446038748632525729398231151041387257192761452157537030400333467738991924041923537492022496151102439551126615788

[ [ 0, 3.89312, 3.89312 ], [ 3.89312, 0, 3.89312 ], [ 3.89312, 3.89312, 0 ] ]

[ [ 0, 0, 0 ], [ 1.94656, 1.94656, 1.94656 ], [ 5.83968, 5.83968, 5.83968 ], [ 5.532824281600001, 3.89312, 3.89312 ], [ 3.8931200000000006, 2.2534157184, 3.89312 ], [ 3.89312, 5.532824281600001, 3.8931200000000006 ], [ 3.8931200000000006, 3.8931200000000006, 5.532824281600001 ], [ 3.89312, 3.89312, 2.2534157184 ], [ 2.2534157184, 3.8931200000000006, 3.8931200000000006 ], [ 3.89312, 3.89312, 3.89312 ] ]

[ true, true, true ]

C6Ge2NSb

A6B2CD

[ "C", "Ge", "N", "Sb" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 51, 32, 32, 6, 6, 6, 6, 6, 6, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6806" ]

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_4384802460581710412743177

4384802460581710412743177261860202850657781621923938231557301194248795642149072496745658908349122719610619387547564485383560698587893370049431057488538407

2025-04-16T16:07:30

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.115304

null

CO_2306512505583041144102906

230651250558304114410290607717864367795284685345225279470702796538476789979567149917997555046839272608696100001059110489664376650746163651677801201043795

9994785624299429171399471542746502139645544250184310988511425577823476035427400471140848878079742718633838743699994470534830762478695269429501108370894842

[ [ 0, 4.797705, 4.797705 ], [ 4.797705, 0, 4.797705 ], [ 4.797705, 4.797705, 0 ] ]

[ [ 0, 0, 0 ], [ 7.159807079699999, 4.797705, 4.797705 ], [ 4.797705, 2.4356029203, 4.797705 ], [ 4.797705, 7.159807079699999, 4.797705 ], [ 4.797705, 4.797705, 7.159807079699999 ], [ 4.797705, 4.797705, 2.4356029203 ], [ 2.4356029203, 4.797705, 4.797705 ], [ 2.3988525, 2.3988525, 2.3988525 ], [ 7.196557499999999, 7.196557499999999, 7.196557499999999 ], [ 4.797705, 4.797705, 4.797705 ] ]

[ true, true, true ]

Ga2NOSn6

A6B2CD

[ "Ga", "N", "O", "Sn" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 8, 50, 50, 50, 50, 50, 50, 31, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1546" ]

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_4384844790782507347759594

4384844790782507347759594949909475295958170550752483205608280978852496636759079492284205259548218581887213650593289194216717727399357617976105202268330459

2025-04-16T20:18:09

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.043128

null

CO_2239871799579583597624775

2239871799579583597624775654384229366375303211478440572551909597851529720109271992150517559417629598323418339790092212142192474312438164714483664981093304

5142596250889652240107284244479653979893629224658107436062646959387617368877850011914042349614748466566053087981717860776087412203563653786007886426221937

[ [ 0, 5.06696, 5.06696 ], [ 5.06696, 0, 5.06696 ], [ 5.06696, 5.06696, 0 ] ]

[ [ 2.53348, 2.53348, 2.53348 ], [ 7.60044, 7.60044, 7.60044 ], [ 5.06696, 5.06696, 5.06696 ], [ 7.7754527984, 5.06696, 5.06696 ], [ 5.06696, 2.3584672016, 5.06696 ], [ 5.06696, 7.7754527984, 5.06696 ], [ 5.06696, 5.06696, 7.7754527984 ], [ 5.06696, 5.06696, 2.3584672016 ], [ 2.3584672016, 5.06696, 5.06696 ], [ 0, 0, 0 ] ]

[ true, true, true ]

GeNP2Sn6

A6B2CD

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

[ 0.1, 0.1, 0.2, 0.6 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8359" ]

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_4383575551234152175163528

4383575551234152175163528443388587413596536076610729156480260752535734680464107995123671259121505819596282722630054318818256081891674596095901075938408724

2025-04-16T21:57:13

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.073004

null

CO_7363861067956320532810584

7363861067956320532810584967389727015526793079769419247627753878619402935537162083805326519020732163959388641134368608160769864419540541772328840587522998

2044983917049186708767662172873727222877921545704066583292410798444172579849325449625939957062629436311080431476774662988571877312168437139127603184837505

[ [ 0, 5.24019, 5.24019 ], [ 5.24019, 0, 5.24019 ], [ 5.24019, 5.24019, 0 ] ]

[ [ 2.620095, 2.620095, 2.620095 ], [ 7.860285, 7.860285, 7.860285 ], [ 0, 0, 0 ], [ 8.047359783000001, 5.24019, 5.24019 ], [ 5.24019, 2.433020217, 5.24019 ], [ 5.24019, 8.047359783000001, 5.24019 ], [ 5.24019, 5.24019, 8.047359783000001 ], [ 5.24019, 5.24019, 2.433020217 ], [ 2.433020217, 5.24019, 5.24019 ], [ 5.24019, 5.24019, 5.24019 ] ]

[ true, true, true ]

BeI2InMg6

A6B2CD

[ "Be", "I", "In", "Mg" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 53, 53, 4, 12, 12, 12, 12, 12, 12, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5388" ]

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_4382629369330973575634911

4382629369330973575634911583052252298436344974915332847582233406831496866281106694200943337391539565039090853419070548405612581584668683491528867688721700

2025-04-17T18:48:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-1.810207

null

CO_9335424418400485639743156

9335424418400485639743156569046313729272902832149740754288293146859727841053412087676764278241001709133611763595505894005710921549127044630695031646476689

11733597674711594371781358027977022532874300113143220367647753490167474581045125171950056145857347529380107860222499850316908421604276942289228615259826431

[ [ 0, 4.958055, 4.958055 ], [ 4.958055, 0, 4.958055 ], [ 4.958055, 4.958055, 0 ] ]

[ [ 7.2431233884, 4.958055, 4.958055 ], [ 4.958055, 2.6729866116000003, 4.958055 ], [ 4.958055, 7.2431233884, 4.958055 ], [ 4.958055, 4.958055, 7.2431233884 ], [ 4.958055, 4.958055, 2.6729866116000003 ], [ 2.6729866116000003, 4.958055, 4.958055 ], [ 4.958055, 4.958055, 4.958055 ], [ 0, 0, 0 ], [ 2.4790275, 2.4790275, 2.4790275 ], [ 7.4370825, 7.4370825, 7.4370825 ] ]

[ true, true, true ]

AsCaLi2S6

A6B2CD

[ "As", "Ca", "Li", "S" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 16, 16, 16, 16, 16, 16, 33, 20, 3, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_882" ]

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_4388955192969554031886313

4388955192969554031886313526237989236698421759998309600545307764010590740575176257075139581844676700885197425586118238744586957183600301717207262517698074

2025-04-16T17:29:28

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-12.477337

null

CO_1074797157447564911113128

1074797157447564911113128805849728116515244122931195961246751524432903144712019147382081124167083441205682968294574976689386859230409499776326192622229789

4586019462436146824462356900654791713548534134441233768865277692892098831203910812502055344609030850387411077837656386070411914173865259287299296551923248

[ [ 0, 3.643945, 3.643945 ], [ 3.643945, 0, 3.643945 ], [ 3.643945, 3.643945, 0 ] ]

[ [ 5.3521535370999995, 3.643945, 3.643945 ], [ 3.643945, 1.9357364629, 3.643945 ], [ 3.643945, 5.3521535370999995, 3.643945 ], [ 3.643945, 3.643945, 5.3521535370999995 ], [ 3.643945, 3.643945, 1.9357364629 ], [ 1.9357364629, 3.643945, 3.643945 ], [ 3.643945, 3.643945, 3.643945 ], [ 1.8219725, 1.8219725, 1.8219725 ], [ 5.4659175, 5.4659175, 5.4659175 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2GaO6P

A6B2CD

[ "Al", "Ga", "O", "P" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 8, 8, 8, 8, 8, 8, 15, 13, 13, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3946" ]

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_4388379046816960743512687

4388379046816960743512687479533443274051179662440960237571889883108671230771285389515511133989873109334247597335303310314794585861184789682296569794288875

2025-04-16T16:54:00

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.924135

null

CO_9603673954969939133745720

9603673954969939133745720289831459639069233201180619078226005187079797685655253570219712716949826363833329020287270292743301728953323717173642466482259243

10530705192885050618872598498406914389066074185503577939277098851696049205837607566383902152497217790226174594480800621606180006794710708008235244257072902

[ [ 0, 4.342325, 4.342325 ], [ 4.342325, 0, 4.342325 ], [ 4.342325, 4.342325, 0 ] ]

[ [ 2.1711625, 2.1711625, 2.1711625 ], [ 6.5134875, 6.5134875, 6.5134875 ], [ 0, 0, 0 ], [ 6.488475707999999, 4.342325, 4.342325 ], [ 4.342325, 2.196174292, 4.342325 ], [ 4.342325, 6.488475707999999, 4.342325 ], [ 4.342325, 4.342325, 6.488475707999999 ], [ 4.342325, 4.342325, 2.196174292 ], [ 2.196174292, 4.342325, 4.342325 ], [ 4.342325, 4.342325, 4.342325 ] ]

[ true, true, true ]

Ga6NOP2

A6B2CD

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

[ 0.6, 0.1, 0.1, 0.2 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3970" ]

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_4388803402071259745682413

4388803402071259745682413572874354123681427812045658656324991914419798669197320911921184005125589217886795405442485786112603248031619546213376850982651366

2025-04-16T21:43:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

18.250364

null

CO_8505161657901315980724900

8505161657901315980724900062418801381759460205960368619942574858188150854709591792789683183289641409562962494471023095226155735586274512192301790722793682

625126004440944686553808865094010278955247632259418908130853663352262308922176553342923018994942321818580000216985155320478505907177634224827474762984094

[ [ 0, 3.424525, 3.424525 ], [ 3.424525, 0, 3.424525 ], [ 3.424525, 3.424525, 0 ] ]

[ [ 0, 0, 0 ], [ 3.424525, 3.424525, 3.424525 ], [ 5.1131582775, 3.424525, 3.424525 ], [ 3.424525, 1.7358917225000001, 3.424525 ], [ 3.424525, 5.1131582775, 3.424525 ], [ 3.424525, 3.424525, 5.1131582775 ], [ 3.424525, 3.424525, 1.7358917225000001 ], [ 1.7358917225000001, 3.424525, 3.424525 ], [ 1.7122625, 1.7122625, 1.7122625 ], [ 5.1367875000000005, 5.1367875000000005, 5.1367875000000005 ] ]

[ true, true, true ]

CN2O6S

A6B2CD

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

[ 0.1, 0.2, 0.6, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2138" ]

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_4387298052368320771732981

4387298052368320771732981278103933329260321968234469996623960439953098417225528271182665764489789071384344113592166360046640196489699086330954950877468482

2025-04-16T16:10:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.836154

null

CO_5442029015056704646253220

5442029015056704646253220351251296379240506390759877362123033629711028046280589909839877190825102691834813244108939462898532456799802638901901696206621821

12506102138142002055469311506954654706028087029751532798733294663632499616022611079467780609453923932350049406125553468710787723968491927207010558839520497

[ [ 0, 4.64845, 4.64845 ], [ 4.64845, 0, 4.64845 ], [ 4.64845, 4.64845, 0 ] ]

[ [ 4.64845, 4.64845, 4.64845 ], [ 2.324225, 2.324225, 2.324225 ], [ 6.972675000000001, 6.972675000000001, 6.972675000000001 ], [ 6.901088870000001, 4.64845, 4.64845 ], [ 4.64845, 2.3958111300000002, 4.64845 ], [ 4.64845, 6.901088870000001, 4.64845 ], [ 4.64845, 4.64845, 6.901088870000001 ], [ 4.64845, 4.64845, 2.3958111300000002 ], [ 2.3958111300000002, 4.64845, 4.64845 ], [ 0, 0, 0 ] ]

[ true, true, true ]

As2GaPSi6

A6B2CD

[ "As", "Ga", "P", "Si" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 15, 33, 33, 14, 14, 14, 14, 14, 14, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3270" ]

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_4390377144329537285812212

4390377144329537285812212850321916479705229610572709242009833971247583782291977326424495061512343758832558247689442289450407294133849974651109127744115783

2025-04-16T16:26:23

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.092271

null

CO_1059428023754080101594807

10594280237540801015948074634312867388963316649476110359333372124689390150554359597160393425001924228813076528606237884218513329258421310980933569074555641

7231404933674076924023899628073266618459582631514936602970149027625495763929216437040549464310219409503688874665211540293084472311896922288036173818769090

[ [ 0, 5.07818, 5.07818 ], [ 5.07818, 0, 5.07818 ], [ 5.07818, 5.07818, 0 ] ]

[ [ 7.894640191599999, 5.07818, 5.07818 ], [ 5.07818, 2.2617198083999996, 5.07818 ], [ 5.07818, 7.894640191599999, 5.07818 ], [ 5.07818, 5.07818, 7.894640191599999 ], [ 5.07818, 5.07818, 2.2617198083999996 ], [ 2.2617198083999996, 5.07818, 5.07818 ], [ 2.53909, 2.53909, 2.53909 ], [ 7.6172699999999995, 7.6172699999999995, 7.6172699999999995 ], [ 5.07818, 5.07818, 5.07818 ], [ 0, 0, 0 ] ]

[ true, true, true ]

BiCa2Ge6Li

A6B2CD

[ "Bi", "Ca", "Ge", "Li" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 32, 32, 32, 32, 32, 32, 20, 20, 83, 3 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_354" ]

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_4390494423918816432635333

4390494423918816432635333362741836434632374619404154290366215588882202322805828193732149741015128099781991143925177173040627492417480969254488717292002213

2025-04-16T15:44:43

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.98445

null

CO_8914931485807147669535029

8914931485807147669535029639743143370170608531852618287434701971857017035109056479013791608664798185971839748440509219920681306450716420393880654558003853

4701301068575886644893209326317109114595605003026131527761347158517641805532705123667714701629805754643070664928118788352681382051270073735324512795632782

[ [ 0, 5.024165, 5.024165 ], [ 5.024165, 0, 5.024165 ], [ 5.024165, 5.024165, 0 ] ]

[ [ 5.024165, 5.024165, 5.024165 ], [ 2.5120825, 2.5120825, 2.5120825 ], [ 7.5362475, 7.5362475, 7.5362475 ], [ 0, 0, 0 ], [ 7.5278069028, 5.024165, 5.024165 ], [ 5.024165, 2.5205230972, 5.024165 ], [ 5.024165, 7.5278069028, 5.024165 ], [ 5.024165, 5.024165, 7.5278069028 ], [ 5.024165, 5.024165, 2.5205230972 ], [ 2.5205230972, 5.024165, 5.024165 ] ]

[ true, true, true ]

Ge2P6SbSn

A6B2CD

[ "Ge", "P", "Sb", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 51, 32, 32, 50, 15, 15, 15, 15, 15, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4701" ]

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_4390364389433598097174148

4390364389433598097174148198840552556139112461283335632490643152266183790305896310611644789783211262565549266354202130478774897878705374274762216133952871

2025-04-16T21:23:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.606679

null

CO_6131617056210897508170126

6131617056210897508170126427158109490985205069960598144615974682458901430973768549267584218519107904056245021916352161876897973127718189261909265641404029

4857868825739042925305367136647131919868914476233431358295816843830354926696652428285821809231850294273688918131688963721811773643105433305664684718781336

[ [ 0, 5.12902, 5.12902 ], [ 5.12902, 0, 5.12902 ], [ 5.12902, 5.12902, 0 ] ]

[ [ 2.56451, 2.56451, 2.56451 ], [ 7.693529999999999, 7.693529999999999, 7.693529999999999 ], [ 5.12902, 5.12902, 5.12902 ], [ 7.5055001268, 5.12902, 5.12902 ], [ 5.129020000000001, 2.7525398732, 5.12902 ], [ 5.12902, 7.5055001268, 5.129020000000001 ], [ 5.129020000000001, 5.129020000000001, 7.5055001268 ], [ 5.12902, 5.12902, 2.7525398732 ], [ 2.7525398732, 5.129020000000001, 5.129020000000001 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlNSb2Sn6

A6B2CD

[ "Al", "N", "Sb", "Sn" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 51, 51, 7, 50, 50, 50, 50, 50, 50, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1051" ]

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_4390891862577971972772838

4390891862577971972772838045500733390198061150503345098859553434890946283536084284002536813742361668785494257415108153850865193594851699784206752283836548

2025-04-16T19:56:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.122551

null

CO_2677086042388102203436636

2677086042388102203436636199399732696611030760955516169614021582604631461446143569583429186565528205343526758371637779347831418976575042637670157066355265

774070819010437832550213390335838240432181290058662837235385656125534572759415074401899894961127235624769236159685911234329974690511590851362294659389147

[ [ 0, 4.144455, 4.144455 ], [ 4.144455, 0, 4.144455 ], [ 4.144455, 4.144455, 0 ] ]

[ [ 4.144455, 4.144455, 4.144455 ], [ 6.1696843803, 4.144455, 4.144455 ], [ 4.144455, 2.1192256197, 4.144455 ], [ 4.144455, 6.1696843803, 4.144455 ], [ 4.144455, 4.144455, 6.1696843803 ], [ 4.144455, 4.144455, 2.1192256197 ], [ 2.1192256197, 4.144455, 4.144455 ], [ 2.0722275, 2.0722275, 2.0722275 ], [ 6.216682499999999, 6.216682499999999, 6.216682499999999 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CNS6Si2

A6B2CD

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

[ 0.1, 0.1, 0.6, 0.2 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2047" ]

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_4391015970251291865828093

439101597025129186582809373416087412089592735173010575543893745347205202107638419588161232658771865188651550403219190587406928752872071156341981359108658

2025-04-16T17:02:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.310239

null

CO_5054592130318653443552446

5054592130318653443552446746961467817298344144849361709659169178927550836342488367908842482598724323848879638474012510434747317890277740472230353674984201

2351979267593480138839507769731026348654779019034974555342079309744770193513744442907301298021141149163285638608329315294661756211452791065469522980175662

[ [ 0, 5.305265, 5.305265 ], [ 5.305265, 0, 5.305265 ], [ 5.305265, 5.305265, 0 ] ]

[ [ 0, 0, 0 ], [ 2.6526325, 2.6526325, 2.6526325 ], [ 7.9578975000000005, 7.9578975000000005, 7.9578975000000005 ], [ 8.4391911408, 5.305265, 5.305265 ], [ 5.305265, 2.1713388592, 5.305265 ], [ 5.305265, 8.4391911408, 5.305265 ], [ 5.305265, 5.305265, 8.4391911408 ], [ 5.305265, 5.305265, 2.1713388592 ], [ 2.1713388592, 5.305265, 5.305265 ], [ 5.305265, 5.305265, 5.305265 ] ]

[ true, true, true ]

Ar2BeClSe6

A6B2CD

[ "Ar", "Be", "Cl", "Se" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 4, 18, 18, 34, 34, 34, 34, 34, 34, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4264" ]

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_4394859508796568292418401

4394859508796568292418401517947124486847675320748147519155695712609284909549058326836744773555189513433042510964253209111973973065341221841564529263901590

2025-04-16T18:27:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.894182

null

CO_5331201572727208430152028

5331201572727208430152028582390998036459913512272924808394947203254949466511190550578410061794402534323747858306522151494831528076670653915180256141606917

990945379613068708914432190487860093236404162208151431015743245382361464220625767964966352590369920244891129591847755009460831316403375533084605471676008

[ [ 0, 4.775995, 4.775995 ], [ 4.775995, 0, 4.775995 ], [ 4.775995, 4.775995, 0 ] ]

[ [ 0, 0, 0 ], [ 4.775995, 4.775995, 4.775995 ], [ 7.2014363008, 4.775995, 4.775995 ], [ 4.775995, 2.3505536992, 4.775995 ], [ 4.775995, 7.2014363008, 4.775995 ], [ 4.775995, 4.775995, 7.2014363008 ], [ 4.775995, 4.775995, 2.3505536992 ], [ 2.3505536992, 4.775995, 4.775995 ], [ 2.3879975, 2.3879975, 2.3879975 ], [ 7.1639925, 7.1639925, 7.1639925 ] ]

[ true, true, true ]

Al6Ga2PSi

A6B2CD

[ "Al", "Ga", "P", "Si" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 15, 14, 13, 13, 13, 13, 13, 13, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_10929" ]

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_4394363063225123185090270

4394363063225123185090270021002052311632251240748101568151549709726249948382152092459207024360399960354460318434188155375412876226462334207425364020562463

2025-04-16T20:57:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-5.143534

null

CO_7663327411740398656608217

7663327411740398656608217120638487891261666493884438335529270933658063825103081973327958661699185430338873572731805659936600982951882210109464953699327270

13298550795765568956279879039558399091118681648602803968789329427860458383135382328574442753277751438364404685006071754979203109432233024964326814866486219

[ [ 0, 5.899995, 5.899995 ], [ 5.899995, 0, 5.899995 ], [ 5.899995, 5.899995, 0 ] ]

[ [ 0, 0, 0 ], [ 5.899995, 5.899995, 5.899995 ], [ 2.9499975, 2.9499975, 2.9499975 ], [ 8.849992499999999, 8.849992499999999, 8.849992499999999 ], [ 8.6932886328, 5.899995, 5.899995 ], [ 5.899995, 3.1067013672, 5.899995 ], [ 5.899995, 8.6932886328, 5.899995 ], [ 5.899995, 5.899995, 8.6932886328 ], [ 5.899995, 5.899995, 3.1067013672 ], [ 3.1067013672, 5.899995, 5.899995 ] ]

[ true, true, true ]

Br6Ca2ITl

A6B2CD

[ "Br", "Ca", "I", "Tl" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 53, 81, 20, 20, 35, 35, 35, 35, 35, 35 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1758" ]

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_4401537154687337624803613

4401537154687337624803613380479806759084044776948450160851512319634649891059858212880149635132622732539527913463042566428277716016559667046227649160702898

2025-04-16T17:21:07

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.672886

null

CO_5838898815888159819030366

5838898815888159819030366112298098848645817386485844104762599373848625362356998399505875142953173525420133049236978075488243967500757171763920022910951086

717557813356785024562910194612742521499042089827352385161051652283201930466227899425923430969706138870646881248492234557954744538536515415334043536648471

[ [ 0, 5.045815, 5.045815 ], [ 5.045815, 0, 5.045815 ], [ 5.045815, 5.045815, 0 ] ]

[ [ 7.7258491791, 5.045815, 5.045815 ], [ 5.045815, 2.3657808209, 5.045815 ], [ 5.045815, 7.7258491791, 5.045815 ], [ 5.045815, 5.045815, 7.7258491791 ], [ 5.045815, 5.045815, 2.3657808209 ], [ 2.3657808209, 5.045815, 5.045815 ], [ 5.045815, 5.045815, 5.045815 ], [ 2.5229075, 2.5229075, 2.5229075 ], [ 7.5687225, 7.5687225, 7.5687225 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlAs6O2Sn

A6B2CD

[ "Al", "As", "O", "Sn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 33, 33, 33, 33, 33, 33, 50, 8, 8, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1855" ]

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_4401576034913412336712592

4401576034913412336712592105163470288206345422532195834608425689409844032208540357370029859939637020986699324090489713287566477692135108926844497973878715

2025-04-16T15:44:35

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.854328

null

CO_9518257450609299418175126

951825745060929941817512694638416743133638300702352008867061078368925629543913670158712995731924076916780073488941187567063833354484841393950114798676650

2408426724994907498092835476501735517055524733932941865965243643893916101510437841622137133414707464995823023565498700904606718050950941773512437183121421

[ [ 0, 4.144915, 4.144915 ], [ 4.144915, 0, 4.144915 ], [ 4.144915, 4.144915, 0 ] ]

[ [ 2.0724575, 2.0724575, 2.0724575 ], [ 6.2173725, 6.2173725, 6.2173725 ], [ 0, 0, 0 ], [ 4.144915, 4.144915, 4.144915 ], [ 6.1983887893, 4.144915, 4.144915 ], [ 4.144915, 2.0914412107, 4.144915 ], [ 4.144915, 6.1983887893, 4.144915 ], [ 4.144915, 4.144915, 6.1983887893 ], [ 4.144915, 4.144915, 2.0914412107 ], [ 2.0914412107, 4.144915, 4.144915 ] ]

[ true, true, true ]

Be2CaNeO6

A6B2CD

[ "Be", "Ca", "Ne", "O" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 4, 4, 20, 10, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2620" ]

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_4401929483657932336763095

440192948365793233676309571998416982662032564552638658059478524573059363358568630122506996312637148315065843172737068478188547136511755491416189526192553

2025-04-16T15:44:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.317479

null

CO_1283657323196396412750494

12836573231963964127504948485046065070289629677644622258372356167452297454990498016223569287563760432364270092195297453119451462976560449843488451095884853

2891005324030361743966190001938681334109791832485315282609667666946169051240214701907825121603514256396553934444504186455996552681809605800436407728929009

[ [ 0, 4.83252, 4.83252 ], [ 4.83252, 0, 4.83252 ], [ 4.83252, 4.83252, 0 ] ]

[ [ 4.83252, 4.83252, 4.83252 ], [ 0, 0, 0 ], [ 2.41626, 2.41626, 2.41626 ], [ 7.24878, 7.24878, 7.24878 ], [ 7.404193843199999, 4.83252, 4.83252 ], [ 4.83252, 2.2608461567999996, 4.83252 ], [ 4.83252, 7.404193843199999, 4.83252 ], [ 4.83252, 4.83252, 7.404193843199999 ], [ 4.83252, 4.83252, 2.2608461567999996 ], [ 2.2608461567999996, 4.83252, 4.83252 ] ]

[ true, true, true ]

P6SbSiSn2

A6B2CD

[ "P", "Sb", "Si", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 14, 50, 50, 15, 15, 15, 15, 15, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6783" ]

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_4404961968828834136900218

440496196882883413690021839974728632806135625070094627914533223158890970765861706707411369371793827014127968294114666458906848749708599976607456545702079

2025-04-16T16:22:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

16.799326

null

CO_1144401439825788575918747

1144401439825788575918747292037782193554645285032712493266522210776924465319354048740539072178230504053856856836595573543779083948312305545451319631475665

7703136399271615835374562393594897568073602354008984452746836030555787724809829891840611874377998591497212942880505681023492981747226015557996376241848699

[ [ 0, 4.661515, 4.661515 ], [ 4.661515, 0, 4.661515 ], [ 4.661515, 4.661515, 0 ] ]

[ [ 2.3307575, 2.3307575, 2.3307575 ], [ 6.9922724999999994, 6.9922724999999994, 6.9922724999999994 ], [ 4.661515, 4.661515, 4.661515 ], [ 6.954607458799999, 4.661515, 4.661515 ], [ 4.661515, 2.3684225411999997, 4.661515 ], [ 4.661515, 6.954607458799999, 4.661515 ], [ 4.661515, 4.661515, 6.954607458799999 ], [ 4.661515, 4.661515, 2.3684225411999997 ], [ 2.3684225411999997, 4.661515, 4.661515 ], [ 0, 0, 0 ] ]

[ true, true, true ]

C2Al6GaS

Al6C2GaS

A6B2CD

[ "Al", "C", "Ga", "S" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 6, 6, 16, 13, 13, 13, 13, 13, 13, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4260" ]

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_4398374021111452226716416

4398374021111452226716416663178520494702122403795002615896864398727970751088470980897868480221101975223663799567288375885867227962193738934318700931651646

2025-04-16T17:58:24

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.461501

null

CO_1036640719076886491936788

10366407190768864919367889035896556908657342878841128151835163669577504927343689066734034001316131128074363820433332068106409214482501118697617392220436103

2085137493376344156736755200335918265936517400644479214584762653973568996095012331476517660831179382586452529487420908526686050806427059537143091571062198

[ [ 0, 5.16057, 5.16057 ], [ 5.16057, 0, 5.16057 ], [ 5.16057, 5.16057, 0 ] ]

[ [ 7.7352815844, 5.16057, 5.16057 ], [ 5.16057, 2.5858584155999997, 5.16057 ], [ 5.16057, 7.7352815844, 5.16057 ], [ 5.16057, 5.16057, 7.7352815844 ], [ 5.16057, 5.16057, 2.5858584155999997 ], [ 2.5858584155999997, 5.16057, 5.16057 ], [ 2.580285, 2.580285, 2.580285 ], [ 7.740855, 7.740855, 7.740855 ], [ 5.16057, 5.16057, 5.16057 ], [ 0, 0, 0 ] ]

[ true, true, true ]

PS2Sb6Si

A6B2CD

[ "P", "S", "Sb", "Si" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 16, 16, 14, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5368" ]

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_4398220040185398785001385

4398220040185398785001385929520900430509440340447769229903782944461249687923658152308499764107313539873078396251743762482351287584741774623901427322451704

2025-04-16T18:46:38

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.538949

null

CO_5906655290059329839179186

590665529005932983917918617260064520834880462003649059292400482179476399392353830479292165604542702324667351715169361027964895403129538019175125510411306

7000278352796623900219991993379106366008262698935938362116110179170484282729648904896353634100928664157631568564349732048433682347748867151830931138982386

[ [ 0, 5.36248, 5.36248 ], [ 5.36248, 0, 5.36248 ], [ 5.36248, 5.36248, 0 ] ]

[ [ 5.36248, 5.36248, 5.36248 ], [ 0, 0, 0 ], [ 7.73269616, 5.36248, 5.36248 ], [ 5.36248, 2.99226384, 5.36248 ], [ 5.36248, 7.73269616, 5.36248 ], [ 5.36248, 5.36248, 7.73269616 ], [ 5.36248, 5.36248, 2.99226384 ], [ 2.99226384, 5.36248, 5.36248 ], [ 2.68124, 2.68124, 2.68124 ], [ 8.04372, 8.04372, 8.04372 ] ]

[ true, true, true ]

As6STlXe2

A6B2CD

[ "As", "S", "Tl", "Xe" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 16, 81, 33, 33, 33, 33, 33, 33, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6545" ]

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_4400939323049758990816315

4400939323049758990816315324090585594436889686626527636872541987173568667630556570313156318413451166883957948239180773803745538714462000410664282371607134

2025-04-16T18:26:34

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.347029

null

CO_1258848744165332205861848

12588487441653322058618488642214820925484445387693479700806547446041565649005665174760591576268980520589723835597434042027687191374739849654803415840639649

10309515518119731611871102836580517874703506100109742813485790704448735141684243968674724966967540690997813054553533012181282778164730137634788898199615855

[ [ 0, 4.816755, 4.816755 ], [ 4.816755, 0, 4.816755 ], [ 4.816755, 4.816755, 0 ] ]

[ [ 4.816755, 4.816755, 4.816755 ], [ 6.999323025599999, 4.816755, 4.816755 ], [ 4.816755, 2.6341869744, 4.816755 ], [ 4.816755, 6.999323025599999, 4.816755 ], [ 4.816755, 4.816755, 6.999323025599999 ], [ 4.816755, 4.816755, 2.6341869744 ], [ 2.6341869744, 4.816755, 4.816755 ], [ 0, 0, 0 ], [ 2.4083775, 2.4083775, 2.4083775 ], [ 7.225132499999999, 7.225132499999999, 7.225132499999999 ] ]

[ true, true, true ]

Al6F2HeSe

A6B2CD

[ "Al", "F", "He", "Se" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 2, 13, 13, 13, 13, 13, 13, 34, 9, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6194" ]

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_4405851267407404224406530

4405851267407404224406530969190322418539705389986970905112269115575888224974465728668312779061128932831119209302230109030183854657142323042853588100755486

2025-04-16T17:34:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.067714

null

CO_1405594047827456473507778

1405594047827456473507778194528586776360406624074261833841887240530495649005641092855154848210569406344746512327545492632022177287804372115265692353384135

5724177404947375832596289771585216729900747667761085331733948298963441222377649573325708124375152232558254647857717601349066700773932224932992488991570509

[ [ 0, 5.45855, 5.45855 ], [ 5.45855, 0, 5.45855 ], [ 5.45855, 5.45855, 0 ] ]

[ [ 7.9591117549999995, 5.45855, 5.45855 ], [ 5.45855, 2.957988245, 5.45855 ], [ 5.45855, 7.9591117549999995, 5.45855 ], [ 5.45855, 5.45855, 7.9591117549999995 ], [ 5.45855, 5.45855, 2.957988245 ], [ 2.957988245, 5.45855, 5.45855 ], [ 5.45855, 5.45855, 5.45855 ], [ 2.729275, 2.729275, 2.729275 ], [ 8.187825, 8.187825, 8.187825 ], [ 0, 0, 0 ] ]

[ true, true, true ]

BClI6Te2

A6B2CD

[ "B", "Cl", "I", "Te" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 53, 53, 53, 53, 53, 53, 5, 52, 52, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6547" ]

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_4405851536604360911761766

4405851536604360911761766222557502200681817907475208078014156507157368807111559714852585772806348425955265638605395597738433562228516295281573391314667173

2025-04-16T20:04:52

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.299058

null

CO_8835748339049668986996576

8835748339049668986996576337088067336868105126784622099505261348079064543336200234453569225902644484378900848038885371884616745186610585264827898371622555

1247583166496578183373665739796952048203413423020561554047368163227188492746278947158672154602794156782061170438904845117148907679922930674154196799023409

[ [ 0, 6.249075, 6.249075 ], [ 6.249075, 0, 6.249075 ], [ 6.249075, 6.249075, 0 ] ]

[ [ 10.076883400500002, 6.249075, 6.249075 ], [ 6.249075000000001, 2.4212665995000004, 6.249075 ], [ 6.249075, 10.076883400500002, 6.249075000000001 ], [ 6.249075000000001, 6.249075000000001, 10.076883400500002 ], [ 6.249075, 6.249075, 2.4212665995000004 ], [ 2.4212665995000004, 6.249075000000001, 6.249075000000001 ], [ 0, 0, 0 ], [ 6.249075, 6.249075, 6.249075 ], [ 3.1245375, 3.1245375, 3.1245375 ], [ 9.3736125, 9.3736125, 9.3736125 ] ]

[ true, true, true ]

As6RbSeXe2

A6B2CD

[ "As", "Rb", "Se", "Xe" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 33, 33, 33, 33, 33, 33, 34, 37, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4754" ]

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_4406793654306868353510610

4406793654306868353510610943511483409981799362230272858809151259715108043938326257295541386417430670594224419415110585171396709037542090947795961103006621

2025-04-16T20:12:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.06554

null

CO_1163846822858803585334398

11638468228588035853343980995607895067257395875330834743127322044884469282640858542078867472531974129485921183534311179259213748450954449781375890455814924

3441366365740732475807483241497165883370752937860563768441845292718350122456996276125625054386984158396519132906011460682217839318854323344361499929670603

[ [ 0, 4.99461, 4.99461 ], [ 4.99461, 0, 4.99461 ], [ 4.99461, 4.99461, 0 ] ]

[ [ 4.99461, 4.99461, 4.99461 ], [ 0, 0, 0 ], [ 2.497305, 2.497305, 2.497305 ], [ 7.491915, 7.491915, 7.491915 ], [ 7.5384647652, 4.99461, 4.99461 ], [ 4.99461, 2.4507552348, 4.99461 ], [ 4.99461, 7.5384647652, 4.99461 ], [ 4.99461, 4.99461, 7.5384647652 ], [ 4.99461, 4.99461, 2.4507552348 ], [ 2.4507552348, 4.99461, 4.99461 ] ]

[ true, true, true ]

CsF6Ge2Kr

A6B2CD

[ "Cs", "F", "Ge", "Kr" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 55, 36, 32, 32, 9, 9, 9, 9, 9, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2291" ]

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_4407417388531986968142239

4407417388531986968142239348307283902705583413830593635665352129703232420746132344156410316858407456658232726130428735585370099771876680358776107029987537

2025-04-16T21:30:02

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.508804

null

CO_1292227498100058229749644

12922274981000582297496446940050694201102398447713980951793126835474531824764655590243495973303575012237066857791456998186868041444187190441187079239474239

12338718862835962159778420362948023079399620839761575855523062527716684444386309538823080267664133934940220090514543414089994334307547819917821154403610068

[ [ 0, 4.997195, 4.997195 ], [ 4.997195, 0, 4.997195 ], [ 4.997195, 4.997195, 0 ] ]

[ [ 7.5003899194, 4.997195, 4.997195 ], [ 4.997195, 2.4940000806, 4.997195 ], [ 4.997195, 7.5003899194, 4.997195 ], [ 4.997195, 4.997195, 7.5003899194 ], [ 4.997195, 4.997195, 2.4940000806 ], [ 2.4940000806, 4.997195, 4.997195 ], [ 0, 0, 0 ], [ 2.4985975, 2.4985975, 2.4985975 ], [ 7.495792499999999, 7.495792499999999, 7.495792499999999 ], [ 4.997195, 4.997195, 4.997195 ] ]

[ true, true, true ]

Ge2S6SbSn

A6B2CD

[ "Ge", "S", "Sb", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 16, 16, 16, 16, 16, 16, 51, 32, 32, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3049" ]

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_4407733719854221623077212

4407733719854221623077212840939775669079874299918786433722358317719562557255863337711489940973170975264031656487505464785522098782448171786392241289091601

2025-04-16T15:44:05

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

22.993161

null

CO_1973760363724805595065996

1973760363724805595065996005154348552788328735470009685040220877456046318300575051289390398324093275929832658010593043973525078838191163327065316989358572

10326307298060219187620008174322974684424658622724212435665658258276095033013004411664786162586829512212322392898010584343517107902222992652972162143918118

[ [ 0, 4.850615, 4.850615 ], [ 4.850615, 0, 4.850615 ], [ 4.850615, 4.850615, 0 ] ]

[ [ 4.850615, 4.850615, 4.850615 ], [ 0, 0, 0 ], [ 7.148060288600001, 4.850615, 4.850615 ], [ 4.850615, 2.5531697114000003, 4.850615 ], [ 4.850615, 7.148060288600001, 4.850615 ], [ 4.850615, 4.850615, 7.148060288600001 ], [ 4.850615, 4.850615, 2.5531697114000003 ], [ 2.5531697114000003, 4.850615, 4.850615 ], [ 2.4253075, 2.4253075, 2.4253075 ], [ 7.2759225, 7.2759225, 7.2759225 ] ]

[ true, true, true ]

B6PbSn2Sr

A6B2CD

[ "B", "Pb", "Sn", "Sr" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 82, 38, 5, 5, 5, 5, 5, 5, 50, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1544" ]

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_4407553690336815935367761

4407553690336815935367761595920145834720371447585289878326812054898082014540217216581442049130102363828504542696880316636060217227688003657892383052444630

2025-04-16T17:32:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.188651

null

CO_6844909215565190699289105

6844909215565190699289105317419240250140619032077510339174012351919168436986855599008636843826424487941258114923237963816209975215193225022312576119423096

325191733011576571170098465748494971954727086968705607635408986473892493284586301911235121108719274309627527251506864557450926237622453358308300931785243

[ [ 0, 3.659135, 3.659135 ], [ 3.659135, 0, 3.659135 ], [ 3.659135, 3.659135, 0 ] ]

[ [ 0, 0, 0 ], [ 3.659135, 3.659135, 3.659135 ], [ 1.8295675, 1.8295675, 1.8295675 ], [ 5.4887025000000005, 5.4887025000000005, 5.4887025000000005 ], [ 5.5814249809, 3.659135, 3.659135 ], [ 3.659135, 1.7368450191, 3.659135 ], [ 3.659135, 5.5814249809, 3.659135 ], [ 3.659135, 3.659135, 5.5814249809 ], [ 3.659135, 3.659135, 1.7368450191 ], [ 1.7368450191, 3.659135, 3.659135 ] ]

[ true, true, true ]

Ga2N6OP

A6B2CD

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

[ 0.2, 0.6, 0.1, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8668" ]

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_4407094065279172378803703

4407094065279172378803703338239100459737000569144977147132458585613693323211661709549301474052483999776513721291660620987464599676241744755495298745282890

2025-04-16T16:31:58

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.837053

null

CO_1434902362791996487424149

1434902362791996487424149935102819553660083641913308613828694569790029294149093402532222789490434674699647632290144766087514484705999141350066420926779667

262412074536796498966857495238586492270099644569263743331913850844232919220675532120722692959134525866754521157011827034599257939338682563459578773280705

[ [ 0, 5.03644, 5.03644 ], [ 5.03644, 0, 5.03644 ], [ 5.03644, 5.03644, 0 ] ]

[ [ 5.03644, 5.03644, 5.03644 ], [ 7.421697984, 5.03644, 5.03644 ], [ 5.03644, 2.651182016, 5.03644 ], [ 5.03644, 7.421697984, 5.03644 ], [ 5.03644, 5.03644, 7.421697984 ], [ 5.03644, 5.03644, 2.651182016 ], [ 2.651182016, 5.03644, 5.03644 ], [ 0, 0, 0 ], [ 2.51822, 2.51822, 2.51822 ], [ 7.55466, 7.55466, 7.55466 ] ]

[ true, true, true ]

Al2As6SSn

A6B2CD

[ "Al", "As", "S", "Sn" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 16, 33, 33, 33, 33, 33, 33, 50, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_4839" ]

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_4421684252637786761238362

442168425263778676123836219140053154634855374863286100831703056148351642024767956034964780276565111961209617849569599909891408345157136838916445367961488

2025-04-16T16:55:24

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.878815

null

CO_1067394167626456961097573

106739416762645696109757337624310589808322305449697084035649424127424544377461925900962680293158275179287066783871083581655231053414932985053115213351931

4247475469870066264127892299208809707054597326720350593546910310853932019910887207307454792955725012330240050820447539255997719287147694510860292255670149

[ [ 0, 4.74021, 4.74021 ], [ 4.74021, 0, 4.74021 ], [ 4.74021, 4.74021, 0 ] ]

[ [ 6.962041231200001, 4.74021, 4.74021 ], [ 4.74021, 2.5183787688, 4.74021 ], [ 4.74021, 6.962041231200001, 4.74021 ], [ 4.74021, 4.74021, 6.962041231200001 ], [ 4.74021, 4.74021, 2.5183787688 ], [ 2.5183787688, 4.74021, 4.74021 ], [ 4.74021, 4.74021, 4.74021 ], [ 2.370105, 2.370105, 2.370105 ], [ 7.110315, 7.110315, 7.110315 ], [ 0, 0, 0 ] ]

[ true, true, true ]

As2PS6Sn

A6B2CD

[ "As", "P", "S", "Sn" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 16, 16, 16, 16, 16, 16, 15, 33, 33, 50 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3894" ]

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_4426886657296657718970977

442688665729665771897097783913814299977974231961070997956362258249879058152815141983830221038904141789910811484902294474236540913756583914536860615507041

2025-04-16T18:43:44

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

24.910926

null

CO_7943610882579575702935651

7943610882579575702935651091779045376499237911795396135352535542195733441552160969671898765091767905744263765086162514086056628625268446808778271480768158

9598086390062394978081022686474839762221741163036921197554142721213176405447662509522570857921745107621802326178445615181676217825622517413491130477103465

[ [ 0, 3.92301, 3.92301 ], [ 3.92301, 0, 3.92301 ], [ 3.92301, 3.92301, 0 ] ]

[ [ 5.902953147, 3.92301, 3.92301 ], [ 3.92301, 1.9430668530000001, 3.92301 ], [ 3.92301, 5.902953147, 3.92301 ], [ 3.92301, 3.92301, 5.902953147 ], [ 3.92301, 3.92301, 1.9430668530000001 ], [ 1.9430668530000001, 3.92301, 3.92301 ], [ 0, 0, 0 ], [ 3.92301, 3.92301, 3.92301 ], [ 1.961505, 1.961505, 1.961505 ], [ 5.884515, 5.884515, 5.884515 ] ]

[ true, true, true ]

C6Al2AsGe

Al2AsC6Ge

A6B2CD

[ "Al", "As", "C", "Ge" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 6, 6, 6, 6, 6, 6, 33, 32, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1202" ]

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_4427595668716086193044074

4427595668716086193044074792841839884018915188025877347667806910910091942603274642765363690610695322166105669639230018642351023808715225911917498281498079

2025-04-16T16:20:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.875485

null

CO_4241393269354071963901620

4241393269354071963901620920682783149276613641687291005423356883149900226678873144662751072611760271321998565744532097273270031203534591896912494470144705

3245492867961563951671934836906909508880001229826648976869999395056428271604395279350745694405779885604345643466672105456818714165841223654246921935948973

[ [ 0, 4.123305, 4.123305 ], [ 4.123305, 0, 4.123305 ], [ 4.123305, 4.123305, 0 ] ]

[ [ 4.123305, 4.123305, 4.123305 ], [ 6.1314370011, 4.123305, 4.123305 ], [ 4.123305, 2.1151729989, 4.123305 ], [ 4.123305, 6.1314370011, 4.123305 ], [ 4.123305, 4.123305, 6.1314370011 ], [ 4.123305, 4.123305, 2.1151729989 ], [ 2.1151729989, 4.123305, 4.123305 ], [ 2.0616525, 2.0616525, 2.0616525 ], [ 6.1849575, 6.1849575, 6.1849575 ], [ 0, 0, 0 ] ]

[ true, true, true ]

CAl2OSi6

Al2COSi6

A6B2CD

[ "Al", "C", "O", "Si" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 6, 14, 14, 14, 14, 14, 14, 13, 13, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6605" ]

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_4427240170419951606117151

4427240170419951606117151982487714627432545941758794701868885651522392139934393080533816988559871855979861821735636658106152244690994740143131185451962240

2025-04-16T20:11:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.02331

null

CO_4056057056602249373325030

4056057056602249373325030245338310021852117101984913957002316208341563722198997101941508517048322597537595257532250704625452395462803766465435888213593207

126767897168292792465412924137223363116256826366278684427039231607269904676497210550486635525075594062616162628498805176229296996698470009293756634994928

[ [ 0, 4.91831, 4.91831 ], [ 4.91831, 0, 4.91831 ], [ 4.91831, 4.91831, 0 ] ]

[ [ 4.91831, 4.91831, 4.91831 ], [ 7.4367798186, 4.91831, 4.91831 ], [ 4.91831, 2.3998401814, 4.91831 ], [ 4.91831, 7.4367798186, 4.91831 ], [ 4.91831, 4.91831, 7.4367798186 ], [ 4.91831, 4.91831, 2.3998401814 ], [ 2.3998401814, 4.91831, 4.91831 ], [ 2.459155, 2.459155, 2.459155 ], [ 7.377465, 7.377465, 7.377465 ], [ 0, 0, 0 ] ]

[ true, true, true ]

AlAsGe6O2

A6B2CD

[ "Al", "As", "Ge", "O" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 33, 32, 32, 32, 32, 32, 32, 8, 8, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5115" ]

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_4427599814482348292285328

4427599814482348292285328719007109301519308457712584285623274593520807053554789575878991448215846623237417895344260946728778426649036213619292144069713298

2025-04-16T15:41:55

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.873996

null

CO_2787831431551558967021846

2787831431551558967021846022816731487467929610457885843475589247983866903538909723392425663710943240969998109919733675477635484641380959777531056580327293

6546031001661527025344543730235541209867919425344288823040145108416386807044514542516035045593248522591331082848716904849783521706322169175522486732719961

[ [ 0, 5.76269, 5.76269 ], [ 5.76269, 0, 5.76269 ], [ 5.76269, 5.76269, 0 ] ]

[ [ 8.1197454638, 5.76269, 5.76269 ], [ 5.762689999999999, 3.4056345361999996, 5.76269 ], [ 5.76269, 8.1197454638, 5.762689999999999 ], [ 5.762689999999999, 5.762689999999999, 8.1197454638 ], [ 5.76269, 5.76269, 3.4056345361999996 ], [ 3.4056345361999996, 5.762689999999999, 5.762689999999999 ], [ 2.881345, 2.881345, 2.881345 ], [ 8.644035, 8.644035, 8.644035 ], [ 5.76269, 5.76269, 5.76269 ], [ 0, 0, 0 ] ]

[ true, true, true ]

FSb6Tl2Xe

A6B2CD

[ "F", "Sb", "Tl", "Xe" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 81, 81, 9, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4757" ]

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_4425474909703241679483673

4425474909703241679483673341952146751401116702346198071654829426086699243864593898105466301902963562011709929769725327614355564331314661312688531084244539

2025-04-16T17:25:18

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.013568

null

CO_6143211555379260211964734

6143211555379260211964734040507543413791120625767954570152615739135528726165742103940417258661516214505078426695592632866573571534638188571689791529881530

2969345745419742440679667602127642453447408295246775531663960798379383053701761079969756252782906737029435117192460681770208476951822816743253675589292168

[ [ 0, 5.06585, 5.06585 ], [ 5.06585, 0, 5.06585 ], [ 5.06585, 5.06585, 0 ] ]

[ [ 0, 0, 0 ], [ 2.532925, 2.532925, 2.532925 ], [ 7.598775, 7.598775, 7.598775 ], [ 5.06585, 5.06585, 5.06585 ], [ 7.692594542000001, 5.06585, 5.06585 ], [ 5.06585, 2.4391054580000002, 5.06585 ], [ 5.06585, 7.692594542000001, 5.06585 ], [ 5.06585, 5.06585, 7.692594542000001 ], [ 5.06585, 5.06585, 2.4391054580000002 ], [ 2.4391054580000002, 5.06585, 5.06585 ] ]

[ true, true, true ]

GePSe6Tl2

A6B2CD

[ "Ge", "P", "Se", "Tl" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 15, 81, 81, 32, 34, 34, 34, 34, 34, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3603" ]

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_4425159745495554209068043

4425159745495554209068043198135475587116632027743698692033499001592146692504699336077196392057039333913248433530818954564669952106148699694780074985097138

2025-04-16T21:13:01

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-12.079749

null

CO_1293318924405078684629630

1293318924405078684629630450799347874104893121195960638284271994819602568752407155983962674446373524827520690514340003500347152405343398754870332427753194

5443242648009872020700171861116539592921081643055929410146887809573211816934313758195550104469572615409661756566931251352353423007299345721026930076382322

[ [ 0, 3.61294, 3.61294 ], [ 3.61294, 0, 3.61294 ], [ 3.61294, 3.61294, 0 ] ]

[ [ 1.80647, 1.80647, 1.80647 ], [ 5.41941, 5.41941, 5.41941 ], [ 3.61294, 3.61294, 3.61294 ], [ 0, 0, 0 ], [ 5.371719192, 3.61294, 3.61294 ], [ 3.6129399999999996, 1.854160808, 3.61294 ], [ 3.61294, 5.371719192, 3.6129399999999996 ], [ 3.6129399999999996, 3.6129399999999996, 5.371719192 ], [ 3.61294, 3.61294, 1.854160808 ], [ 1.854160808, 3.6129399999999996, 3.6129399999999996 ] ]

[ true, true, true ]

AlO6P2Si

A6B2CD

[ "Al", "O", "P", "Si" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 15, 15, 14, 13, 8, 8, 8, 8, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2313" ]

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_4431199090224139345239475

443119909022413934523947508811318393622620753634787030769543664125728646231064425398849366653628790799768261198072970201347267096141644878684855362001365

2025-04-16T21:28:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.263651

null

CO_3708656851774527885747235

3708656851774527885747235672863778161663298228242565440593103897926969780486308225859234024213874976656111194429024864533546732624881416571529878649372452

13042124352792664594324151885181538556964922425594268478232871628194994619857160902086734603524441052930161760384774315701918358121675532914992315640430336

[ [ 0, 3.665995, 3.665995 ], [ 3.665995, 0, 3.665995 ], [ 3.665995, 3.665995, 0 ] ]

[ [ 3.665995, 3.665995, 3.665995 ], [ 0, 0, 0 ], [ 1.8329975, 1.8329975, 1.8329975 ], [ 5.4989925, 5.4989925, 5.4989925 ], [ 5.4888743538, 3.665995, 3.665995 ], [ 3.665995, 1.8431156462, 3.665995 ], [ 3.665995, 5.4888743538, 3.665995 ], [ 3.665995, 3.665995, 5.4888743538 ], [ 3.665995, 3.665995, 1.8431156462 ], [ 1.8431156462, 3.665995, 3.665995 ] ]

[ true, true, true ]

N6PSSn2

A6B2CD

[ "N", "P", "S", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 15, 16, 50, 50, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_11234" ]

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_4431291326160346795805982

4431291326160346795805982040970718910426196836866113248398511524931797802099689068414376515384670204023309080621450943499086294394211805674751649867458406

2025-04-16T21:56:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.689665

null

CO_1142213276530306764761828

1142213276530306764761828362945459919615179244631968974622668829104873032309976655062178780076696150063850735605255515036812091499205137763503796463029385

12650332706135047259632662088079320450998878834260547364860106842079269510926978320136994659153355813865443225108760321730068780952266796765106237493999871

[ [ 0, 5.605515, 5.605515 ], [ 5.605515, 0, 5.605515 ], [ 5.605515, 5.605515, 0 ] ]

[ [ 8.458610024699999, 5.605515, 5.605515 ], [ 5.605515, 2.7524199753, 5.605515 ], [ 5.605515, 8.458610024699999, 5.605515 ], [ 5.605515, 5.605515, 8.458610024699999 ], [ 5.605515, 5.605515, 2.7524199753 ], [ 2.7524199753, 5.605515, 5.605515 ], [ 0, 0, 0 ], [ 5.605515, 5.605515, 5.605515 ], [ 2.8027575, 2.8027575, 2.8027575 ], [ 8.408272499999999, 8.408272499999999, 8.408272499999999 ] ]

[ true, true, true ]

GeRb2Sb6Se

A6B2CD

[ "Ge", "Rb", "Sb", "Se" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 32, 34, 37, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9742" ]

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_4802237773663460262576971

4802237773663460262576971596851023804306444843124643814008082475574416230930364710601394320096110570183246907720761066391518847205060683602750734395285660

2025-04-16T17:45:08

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.607002

null

CO_1027511588684435842310598

10275115886844358423105985245914755695687453791006402997531992890796462941733668999809496131633074000676556408918746297219192724455314080523110810653258674

10164629990952441384742084100939727837103579022469126757518257327390292675320277839087138409954304557310414607670927440864511141130669771891649890342323482

[ [ 0, 4.55567, 4.55567 ], [ 4.55567, 0, 4.55567 ], [ 4.55567, 4.55567, 0 ] ]

[ [ 0, 0, 0 ], [ 4.55567, 4.55567, 4.55567 ], [ 2.277835, 2.277835, 2.277835 ], [ 6.833505000000001, 6.833505000000001, 6.833505000000001 ], [ 7.0405146448, 4.55567, 4.55567 ], [ 4.55567, 2.0708253552, 4.55567 ], [ 4.55567, 7.0405146448, 4.55567 ], [ 4.55567, 4.55567, 7.0405146448 ], [ 4.55567, 4.55567, 2.0708253552 ], [ 2.0708253552, 4.55567, 4.55567 ] ]

[ true, true, true ]

CAl6GeS2

Al6CGeS2

A6B2CD

[ "Al", "C", "Ge", "S" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 6, 32, 16, 16, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3592", "TrainingSet_44" ]

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_4407608875410112903614499

4407608875410112903614499036145073152351492360503696879360693881081657348694765913826591042590239989309142528036571528413799953905946319137616740343293396

2025-04-16T20:19:02

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.885028

null

CO_8766395980961706430863081

8766395980961706430863081780072827877673976387764722538843918916144330148661788227325651957338825508910969619484075965249424327223760596571729431336581234

12930218135830150376421829951304109262804343219987280256620379068949565828895089963549287457206747070028480332386701590019985012577385064654361406692188955

[ [ 0, 4.778565, 4.778565 ], [ 4.778565, 0, 4.778565 ], [ 4.778565, 4.778565, 0 ] ]

[ [ 2.3892825, 2.3892825, 2.3892825 ], [ 7.167847500000001, 7.167847500000001, 7.167847500000001 ], [ 0, 0, 0 ], [ 4.778565, 4.778565, 4.778565 ], [ 6.9950545896000005, 4.778565, 4.778565 ], [ 4.778565, 2.5620754104, 4.778565 ], [ 4.778565, 6.9950545896000005, 4.778565 ], [ 4.778565, 4.778565, 6.9950545896000005 ], [ 4.778565, 4.778565, 2.5620754104 ], [ 2.5620754104, 4.778565, 4.778565 ] ]

[ true, true, true ]

H2GeOSe6

GeH2OSe6

A6B2CD

[ "Ge", "H", "O", "Se" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 1, 1, 32, 8, 34, 34, 34, 34, 34, 34 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5895" ]

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_4408679234929500477149672

4408679234929500477149672380869599373877106113610967240447087189628613986110490522690829043241543661342408774513466658297614883957437346693696336065229937

2025-04-16T16:07:46

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.078655

null

CO_4009838391100770953766254

4009838391100770953766254993902267265731163763578937324008448377270494056222010463153712711393093549477750210166356775346226369245510425992874250472340412

4697522631107033265749858839587748863086765177893932478857174595591421690834808619641953995597770845425033767945951486906513053062342949804872298496245417

[ [ 0, 6.795315, 6.795315 ], [ 6.795315, 0, 6.795315 ], [ 6.795315, 6.795315, 0 ] ]

[ [ 0, 0, 0 ], [ 6.795315, 6.795315, 6.795315 ], [ 10.0542121677, 6.795315, 6.795315 ], [ 6.7953149999999996, 3.5364178323, 6.795315 ], [ 6.795315, 10.0542121677, 6.7953149999999996 ], [ 6.7953149999999996, 6.7953149999999996, 10.0542121677 ], [ 6.795315, 6.795315, 3.5364178323 ], [ 3.5364178323, 6.7953149999999996, 6.7953149999999996 ], [ 3.3976575, 3.3976575, 3.3976575 ], [ 10.1929725, 10.1929725, 10.1929725 ] ]

[ true, true, true ]

CsKS6Xe2

A6B2CD

[ "Cs", "K", "S", "Xe" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 55, 19, 16, 16, 16, 16, 16, 16, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9407" ]

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_4409275951493509093694090

4409275951493509093694090622798100818942569142623675402114777343925082096356776875036023145141236634332144671799272065367479385217251852704233220307090627

2025-04-16T15:45:50

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.434308

null

CO_6935358689013913558587815

6935358689013913558587815209492631913717867141743598020775737417578839930231776213763127039076499570873935122205392987428701440044549632214518380516127325

5499439949270866772897070907694632788747317075029766819235395683147000307589219217232891340852352516780291806994327472193001625559639025715486946981131516

[ [ 0, 7.16261, 7.16261 ], [ 7.16261, 0, 7.16261 ], [ 7.16261, 7.16261, 0 ] ]

[ [ 7.16261, 7.16261, 7.16261 ], [ 10.7242894486, 7.16261, 7.16261 ], [ 7.16261, 3.6009305514, 7.16261 ], [ 7.16261, 10.7242894486, 7.16261 ], [ 7.16261, 7.16261, 10.7242894486 ], [ 7.16261, 7.16261, 3.6009305514 ], [ 3.6009305514, 7.16261, 7.16261 ], [ 0, 0, 0 ], [ 3.581305, 3.581305, 3.581305 ], [ 10.743915, 10.743915, 10.743915 ] ]

[ true, true, true ]

Be2Kr6PbSe

A6B2CD

[ "Be", "Kr", "Pb", "Se" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 82, 36, 36, 36, 36, 36, 36, 34, 4, 4 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9338" ]

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_4409842832911205798222461

4409842832911205798222461779554965930355916747287185658052584369750664463335615472360703926586552924081823072998803054480425863723654713049606780324190955

2025-04-16T18:35:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.105135

null

CO_5171975973681489108815472

5171975973681489108815472769365239133469173993846519078365921685952747129119035329308190898670866992538264588993221429337046941526417964095023499804798639

12483440553744569908352732319721957968595007961780906348925081777157807763991954966868814559389929435295870404542996731998575701646121011058383262777215478

[ [ 0, 6.761565, 6.761565 ], [ 6.761565, 0, 6.761565 ], [ 6.761565, 6.761565, 0 ] ]

[ [ 6.761565, 6.761565, 6.761565 ], [ 0, 0, 0 ], [ 10.2290307633, 6.761565, 6.761565 ], [ 6.761565, 3.2940992367, 6.761565 ], [ 6.761565, 10.2290307633, 6.761565 ], [ 6.761565, 6.761565, 10.2290307633 ], [ 6.761565, 6.761565, 3.2940992367 ], [ 3.2940992367, 6.761565, 6.761565 ], [ 3.3807825, 3.3807825, 3.3807825 ], [ 10.1423475, 10.1423475, 10.1423475 ] ]

[ true, true, true ]

N2Rb6SeTe

A6B2CD

[ "N", "Rb", "Se", "Te" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 52, 34, 37, 37, 37, 37, 37, 37, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1613" ]

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_4409446627261221631926865

4409446627261221631926865875916694367233259533534890032235631941285013195643492914377448143305123295402754815025558776517510064943522750137418683860430150

2025-04-16T15:43:54

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.892382

null

CO_5105024693979714505420906

5105024693979714505420906941971906416068417703041208247930171412582635251390873539266710812171741547459185530418138710266901113523471922735256142426346731

7126826625778240994903869173103085621895945838636504633796123333851599844374379377964931460676831290596998121443678716528320916453842511014078009125136079

[ [ 0, 7.60718, 7.60718 ], [ 7.60718, 0, 7.60718 ], [ 7.60718, 7.60718, 0 ] ]

[ [ 0, 0, 0 ], [ 3.80359, 3.80359, 3.80359 ], [ 11.41077, 11.41077, 11.41077 ], [ 7.60718, 7.60718, 7.60718 ], [ 10.917824736, 7.60718, 7.60718 ], [ 7.60718, 4.296535263999999, 7.60718 ], [ 7.60718, 10.917824736, 7.60718 ], [ 7.60718, 7.60718, 10.917824736 ], [ 7.60718, 7.60718, 4.296535263999999 ], [ 4.296535263999999, 7.60718, 7.60718 ] ]

[ true, true, true ]

CsGeNa2Rb6

A6B2CD

[ "Cs", "Ge", "Na", "Rb" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 55, 11, 11, 32, 37, 37, 37, 37, 37, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8421" ]

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_4409189025529649399641005

4409189025529649399641005372359839940818768329493054026140480163191080918561377562585370721691210838165566234238381867820687762557476679580054429252124254

2025-04-16T17:10:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-1.698487

null

CO_8973869057798415117405414

8973869057798415117405414107572363693549627072916304016844395328314643379222678862663535533903342929822909241833120899141788989043591686240081531186540981

9446493492081244308702820874173766687791581537068325333650520845727813406560915192647725110447881056757196994444031086202698568108522041691764893812151205

[ [ 0, 7.2832, 7.2832 ], [ 7.2832, 0, 7.2832 ], [ 7.2832, 7.2832, 0 ] ]

[ [ 3.6416, 3.6416, 3.6416 ], [ 10.9248, 10.9248, 10.9248 ], [ 0, 0, 0 ], [ 7.2832, 7.2832, 7.2832 ], [ 10.14331264, 7.2832, 7.2832 ], [ 7.2832, 4.423087359999999, 7.2832 ], [ 7.2832, 10.14331264, 7.2832 ], [ 7.2832, 7.2832, 10.14331264 ], [ 7.2832, 7.2832, 4.423087359999999 ], [ 4.423087359999999, 7.2832, 7.2832 ] ]

[ true, true, true ]

Cs2ORb6Sr

A6B2CD

[ "Cs", "O", "Rb", "Sr" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 55, 55, 38, 8, 37, 37, 37, 37, 37, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2357" ]

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_4411785457713965437434657

4411785457713965437434657256548595284772184759767480684123677578928479991640485391478056556881662795564753363264604967040233462419355910321744488298734899

2025-04-16T16:33:14

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.513158

null

CO_3165123409583204544810618

3165123409583204544810618559666745978500240319242088754853039144790223001652447768555776601886161085146416303528755319115421567861308299282123597528463366

2688326631009492056291074208130167160198871819233389937069238130944535640973612565222695564311383016179256526891419541859925029142767254849633194958347157

[ [ 0, 5.43508, 5.43508 ], [ 5.43508, 0, 5.43508 ], [ 5.43508, 5.43508, 0 ] ]

[ [ 8.2511036496, 5.43508, 5.43508 ], [ 5.435079999999999, 2.6190563503999997, 5.43508 ], [ 5.43508, 8.2511036496, 5.435079999999999 ], [ 5.435079999999999, 5.435079999999999, 8.2511036496 ], [ 5.43508, 5.43508, 2.6190563503999997 ], [ 2.6190563503999997, 5.435079999999999, 5.435079999999999 ], [ 2.71754, 2.71754, 2.71754 ], [ 8.15262, 8.15262, 8.15262 ], [ 0, 0, 0 ], [ 5.43508, 5.43508, 5.43508 ] ]

[ true, true, true ]

BGaI6Mg2

A6B2CD

[ "B", "Ga", "I", "Mg" ]

[ 0.1, 0.1, 0.6, 0.2 ]

[ 53, 53, 53, 53, 53, 53, 12, 12, 5, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9436" ]

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_4415487173976532459009607

4415487173976532459009607426036611183926922732999986682051397458277033076597955487636827303625497222534999872015999978746892601418478337861101267445910839

2025-04-16T15:43:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.300018

null

CO_3803123226752404372503097

3803123226752404372503097856248176481866436394664489528111191034297234177936956377653332214112064825906789283860620748405789642172773434365139828570886692

12319004306764165640574449492169747659348134370735556324341837233971537696381787745174073465430732743918244115994395097353763912533765118847488698421075305

[ [ 0, 6.220855, 6.220855 ], [ 6.220855, 0, 6.220855 ], [ 6.220855, 6.220855, 0 ] ]

[ [ 0, 0, 0 ], [ 9.0573160458, 6.220855, 6.220855 ], [ 6.220855, 3.3843939542, 6.220855 ], [ 6.220855, 9.0573160458, 6.220855 ], [ 6.220855, 6.220855, 9.0573160458 ], [ 6.220855, 6.220855, 3.3843939542 ], [ 3.3843939542, 6.220855, 6.220855 ], [ 6.220855, 6.220855, 6.220855 ], [ 3.1104275, 3.1104275, 3.1104275 ], [ 9.3312825, 9.3312825, 9.3312825 ] ]

[ true, true, true ]

CsGa2Mg6Te

A6B2CD

[ "Cs", "Ga", "Mg", "Te" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 55, 12, 12, 12, 12, 12, 12, 52, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_9575" ]

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_4415428042149828924846361

4415428042149828924846361169319299666878848974459017220939484748422437115240746652718848224463613949684890063435809906697606710764539436766395947859147454

2025-04-16T20:58:52

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.331142

null

CO_8327388405536438221831660

8327388405536438221831660051596000193505205872340854577947450287678010018772045772155242938533888881892378098471186346999286601733382677357208509339767261

8410086467658392965929862818480471081932050464102763546434122782321639449054271116223904675338852816949986822300656264058262578785878163377411348379516632

[ [ 0, 6.968295, 6.968295 ], [ 6.968295, 0, 6.968295 ], [ 6.968295, 6.968295, 0 ] ]

[ [ 6.968295, 6.968295, 6.968295 ], [ 10.0701618363, 6.968295, 6.968295 ], [ 6.968295, 3.8664281637, 6.968295 ], [ 6.968295, 10.0701618363, 6.968295 ], [ 6.968295, 6.968295, 10.0701618363 ], [ 6.968295, 6.968295, 3.8664281637 ], [ 3.8664281637, 6.968295, 6.968295 ], [ 3.4841475, 3.4841475, 3.4841475 ], [ 10.4524425, 10.4524425, 10.4524425 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ba2K6PXe

A6B2CD

[ "Ba", "K", "P", "Xe" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 15, 19, 19, 19, 19, 19, 19, 56, 56, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5021" ]

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_4415405710729204775778289

4415405710729204775778289016459962952317748003087496508372568395069907045984030008744146499139144655571802099317707170522776778305448112994963768999288477

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.397647

null

CO_7290668675894920683887125

7290668675894920683887125808533305245625506478842953626133128858339813761937765331922466512122876653209044393210074758839624836254191010404939304578203538

11220650646731701568703546254212968322880276996168506969584701146389861955754724632175690817031568723214946415562194086573348253999171365073593298364046966

[ [ 0, 4.86244, 4.86244 ], [ 4.86244, 0, 4.86244 ], [ 4.86244, 4.86244, 0 ] ]

[ [ 7.369027820000001, 4.86244, 4.86244 ], [ 4.86244, 2.3558521800000003, 4.86244 ], [ 4.86244, 7.369027820000001, 4.86244 ], [ 4.86244, 4.86244, 7.369027820000001 ], [ 4.86244, 4.86244, 2.3558521800000003 ], [ 2.3558521800000003, 4.86244, 4.86244 ], [ 0, 0, 0 ], [ 4.86244, 4.86244, 4.86244 ], [ 2.43122, 2.43122, 2.43122 ], [ 7.293660000000001, 7.293660000000001, 7.293660000000001 ] ]

[ true, true, true ]

Al2GeS6Sn

A6B2CD

[ "Al", "Ge", "S", "Sn" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 16, 16, 16, 16, 16, 16, 32, 50, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_8487" ]

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_4410311630304982916041937

4410311630304982916041937253112999348669489264665961932164922776795876906430252872080976543131371458629986744870143910686838040451685287615033881687829610

2025-04-16T18:01:58

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

9.969639

null

CO_1174386264119947363530644

11743862641199473635306441693082097065963156925541968451524706557721088607035060868521152124670967248725437509842589227643749358384114487771877973876024143

4066716178934647428109348610186934497201166855687532161482235585771555985129097463420600252224201440986886761577008717984125750364408566723107064197794750

[ [ 0, 4.623725, 4.623725 ], [ 4.623725, 0, 4.623725 ], [ 4.623725, 4.623725, 0 ] ]

[ [ 4.623725, 4.623725, 4.623725 ], [ 6.862440170500001, 4.623725, 4.623725 ], [ 4.623725, 2.3850098295, 4.623725 ], [ 4.623725, 6.862440170500001, 4.623725 ], [ 4.623725, 4.623725, 6.862440170500001 ], [ 4.623725, 4.623725, 2.3850098295 ], [ 2.3850098295, 4.623725, 4.623725 ], [ 0, 0, 0 ], [ 2.3118625, 2.3118625, 2.3118625 ], [ 6.9355875000000005, 6.9355875000000005, 6.9355875000000005 ] ]

[ true, true, true ]

AsGe2P6S

A6B2CD

[ "As", "Ge", "P", "S" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 16, 15, 15, 15, 15, 15, 15, 33, 32, 32 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6483" ]

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_4416362318887979071860655

4416362318887979071860655859252706957167782905630585400539448356858065139237198364515547865069714838267358739503760136093417825195858222663617236925505273

2025-04-16T18:22:38

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.173677

null

CO_1044017624755493422857027

10440176247554934228570270070341538043869087258572833791283037839336898953772671167841026089187114070530147294016739874966636532317569081043713358364131814

5477963745564745550799707389184942690377930427912513551577479145053254090330437897806640601332719249651797143458927764906878174342525448015884199019967090

[ [ 0, 5.55338, 5.55338 ], [ 5.55338, 0, 5.55338 ], [ 5.55338, 5.55338, 0 ] ]

[ [ 5.55338, 5.55338, 5.55338 ], [ 8.474346812399999, 5.55338, 5.55338 ], [ 5.553379999999999, 2.6324131875999996, 5.55338 ], [ 5.55338, 8.474346812399999, 5.553379999999999 ], [ 5.553379999999999, 5.553379999999999, 8.474346812399999 ], [ 5.55338, 5.55338, 2.6324131875999996 ], [ 2.6324131875999996, 5.553379999999999, 5.553379999999999 ], [ 0, 0, 0 ], [ 2.77669, 2.77669, 2.77669 ], [ 8.33007, 8.33007, 8.33007 ] ]

[ true, true, true ]

Al2GaSbSn6

A6B2CD

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

[ 0.2, 0.1, 0.1, 0.6 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9782" ]

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_4416968306069326776220744

4416968306069326776220744875747023460455417479067229119513774969192598070632929820032355674044310394639340309424577749802444410642816858539825287749713197

2025-04-16T16:22:12

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

35.838167

null

CO_2712674776487242250525430

2712674776487242250525430993538108999923553141113285379419704374545222560892895096719938871980375408432921437672357510874902099187004256836311276369792229

868165377170063113446437966272545552474757936241431196594551670468042271946189478367021557434782865550094587082081439227106174939848099251443603419007735

[ [ 0, 3.91121, 3.91121 ], [ 3.91121, 0, 3.91121 ], [ 3.91121, 3.91121, 0 ] ]

[ [ 6.1242508422, 3.91121, 3.91121 ], [ 3.91121, 1.6981691578, 3.91121 ], [ 3.91121, 6.1242508422, 3.91121 ], [ 3.91121, 3.91121, 6.1242508422 ], [ 3.91121, 3.91121, 1.6981691578 ], [ 1.6981691578, 3.91121, 3.91121 ], [ 0, 0, 0 ], [ 3.91121, 3.91121, 3.91121 ], [ 1.955605, 1.955605, 1.955605 ], [ 5.866815, 5.866815, 5.866815 ] ]

[ true, true, true ]

C6N2SSn

A6B2CD

[ "C", "N", "S", "Sn" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 6, 6, 6, 6, 6, 6, 16, 50, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5609" ]

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_4410015462020312496345433

4410015462020312496345433771142255226861565843224989514284893386905996453738194901100031255375609535969994793182634113896067026721657473710342007796871696

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.033107

null

CO_6299880064460511405783052

6299880064460511405783052813299869614524243555260101840958933779196344260796437789630854548992985296066375550916211721650112976579211889331608506032358526

4558857412830018515220657183876519402599271678050996999093055860416898455147586941484866989581742808828781217644501469374421938694728827988323155150089175

[ [ 0, 4.380645, 4.380645 ], [ 4.380645, 0, 4.380645 ], [ 4.380645, 4.380645, 0 ] ]

[ [ 4.380645, 4.380645, 4.380645 ], [ 6.6911723988, 4.380645, 4.380645 ], [ 4.380645, 2.0701176012, 4.380645 ], [ 4.380645, 6.6911723988, 4.380645 ], [ 4.380645, 4.380645, 6.6911723988 ], [ 4.380645, 4.380645, 2.0701176012 ], [ 2.0701176012, 4.380645, 4.380645 ], [ 0, 0, 0 ], [ 2.1903225, 2.1903225, 2.1903225 ], [ 6.5709675, 6.5709675, 6.5709675 ] ]

[ true, true, true ]

Ga2OPSi6

A6B2CD

[ "Ga", "O", "P", "Si" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 15, 14, 14, 14, 14, 14, 14, 8, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1204" ]

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_4413553974941861422805180

4413553974941861422805180126690631553774853286365905159870313520156409950076230777259849351323839271603291512571183717932270406024181508781910583491730736

2025-04-16T20:26:39

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-2.772602

null

CO_5255598415476684510205050

5255598415476684510205050055318929114750337301447080154683182247549497293579470878815221239512941740680000813358349475267077319946691871109291476925432328

5054667301225859994218395164079023585495252040798055705957394325636850478891586614908036134201158989531071311920757751194758324084348221524053299211218676

[ [ 0, 5.43401, 5.43401 ], [ 5.43401, 0, 5.43401 ], [ 5.43401, 5.43401, 0 ] ]

[ [ 0, 0, 0 ], [ 2.717005, 2.717005, 2.717005 ], [ 8.151015, 8.151015, 8.151015 ], [ 8.272193423, 5.43401, 5.43401 ], [ 5.43401, 2.595826577, 5.43401 ], [ 5.43401, 8.272193423, 5.43401 ], [ 5.43401, 5.43401, 8.272193423 ], [ 5.43401, 5.43401, 2.595826577 ], [ 2.595826577, 5.43401, 5.43401 ], [ 5.43401, 5.43401, 5.43401 ] ]

[ true, true, true ]

K2NaSbSe6

A6B2CD

[ "K", "Na", "Sb", "Se" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 51, 19, 19, 34, 34, 34, 34, 34, 34, 11 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5479" ]

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_4413143442585953343411061

4413143442585953343411061809753664183799949249525660248001672400134497951342791761660208698025680596735638052386456735375399746261974363546434203449854250

2025-04-16T16:06:23

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

19.507017

null

CO_9745984460441846005627221

9745984460441846005627221416141449512467292285917258465161299076352904710474079933475706454179718269334876588672774992608760176440009604039012278802922449

7428112917103031005870318418859888498111019527066982340210780165825177866464729726848484152008929748562595590530370216743481784269869419275634142504093565

[ [ 0, 4.970935, 4.970935 ], [ 4.970935, 0, 4.970935 ], [ 4.970935, 4.970935, 0 ] ]

[ [ 0, 0, 0 ], [ 7.4699234432, 4.970935, 4.970935 ], [ 4.970935, 2.4719465568, 4.970935 ], [ 4.970935, 7.4699234432, 4.970935 ], [ 4.970935, 4.970935, 7.4699234432 ], [ 4.970935, 4.970935, 2.4719465568 ], [ 2.4719465568, 4.970935, 4.970935 ], [ 4.970935, 4.970935, 4.970935 ], [ 2.4854675, 2.4854675, 2.4854675 ], [ 7.456402499999999, 7.456402499999999, 7.456402499999999 ] ]

[ true, true, true ]

N2S6SbSn

A6B2CD

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

[ 0.2, 0.6, 0.1, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6098" ]

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_4410036497883759841096517

4410036497883759841096517178926078634302424240009729590308726679746229820031154136678970819061116781437754724202926002136362227454606241406098402097901636

2025-04-16T21:37:17

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.205862

null

CO_2304904089041901221783882

2304904089041901221783882474335261421606504159192010424298331954236022874475210130222410525728805073158226160670913880059417381694344792781623302209245984

7772185066180907208505651531185229799704850424416346942981564177390926223289812043287864399234588382902137284615621821708461428569563832929978371633752112

[ [ 0, 4.7788, 4.7788 ], [ 4.7788, 0, 4.7788 ], [ 4.7788, 4.7788, 0 ] ]

[ [ 0, 0, 0 ], [ 2.3894, 2.3894, 2.3894 ], [ 7.168200000000001, 7.168200000000001, 7.168200000000001 ], [ 7.174794744000001, 4.7788, 4.7788 ], [ 4.7788, 2.382805256, 4.7788 ], [ 4.7788, 7.174794744000001, 4.7788 ], [ 4.7788, 4.7788, 7.174794744000001 ], [ 4.7788, 4.7788, 2.382805256 ], [ 2.382805256, 4.7788, 4.7788 ], [ 4.7788, 4.7788, 4.7788 ] ]

[ true, true, true ]

CNSi2Sn6

A6B2CD

[ "C", "N", "Si", "Sn" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 6, 14, 14, 50, 50, 50, 50, 50, 50, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_5298" ]

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_4410072196515038758542768

4410072196515038758542768441871093411176101265979464102653660886795029466426916801734502462436705190565362125696829931759803804434464393001082165448779247

2025-04-16T16:29:32

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-2.467746

null

CO_2825019785490370543584061

282501978549037054358406110566070361729038731779325795537578068622148673096222303541994404524396473497653521907564865397842129927012255068032580437898229

10428211146756216804711760570733926932961914214377064822588877128382533688730860115484730630095301284213150134028862855851654758303891211083355648250145200

[ [ 0, 5.793905, 5.793905 ], [ 5.793905, 0, 5.793905 ], [ 5.793905, 5.793905, 0 ] ]

[ [ 8.9059272536, 5.793905, 5.793905 ], [ 5.793905, 2.6818827464, 5.793905 ], [ 5.793905, 8.9059272536, 5.793905 ], [ 5.793905, 5.793905, 8.9059272536 ], [ 5.793905, 5.793905, 2.6818827464 ], [ 2.6818827464, 5.793905, 5.793905 ], [ 0, 0, 0 ], [ 5.793905, 5.793905, 5.793905 ], [ 2.8969525, 2.8969525, 2.8969525 ], [ 8.6908575, 8.6908575, 8.6908575 ] ]

[ true, true, true ]

ArCl2GeNa6

A6B2CD

[ "Ar", "Cl", "Ge", "Na" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 11, 11, 11, 11, 11, 11, 32, 18, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8847" ]

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_4413457104873990704450825

4413457104873990704450825271035493770025984570722547979571865502026734895766596036860871932183969751835188116093372067640336564664090838011734823309030482

2025-04-16T17:59:02

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.460399

null

CO_6180210377181800496580776

6180210377181800496580776016672639893702018452295019516949155532200604428414214406448498408892347970452648108134284541235536944876778310469378771815740102

1702016733466012514000341750835943683991539329893614601914231813715298382863401574184995388138801460078736422965943715426922197869936525469561304180353988

[ [ 0, 4.58605, 4.58605 ], [ 4.58605, 0, 4.58605 ], [ 4.58605, 4.58605, 0 ] ]

[ [ 4.58605, 4.58605, 4.58605 ], [ 7.064076257000001, 4.58605, 4.58605 ], [ 4.58605, 2.108023743, 4.58605 ], [ 4.58605, 7.064076257000001, 4.58605 ], [ 4.58605, 4.58605, 7.064076257000001 ], [ 4.58605, 4.58605, 2.108023743 ], [ 2.108023743, 4.58605, 4.58605 ], [ 0, 0, 0 ], [ 2.293025, 2.293025, 2.293025 ], [ 6.879075, 6.879075, 6.879075 ] ]

[ true, true, true ]

NP2S6Sb

A6B2CD

[ "N", "P", "S", "Sb" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 16, 16, 16, 16, 16, 16, 7, 15, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_985" ]

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_4413681917199474705630843

4413681917199474705630843845151213219371467447555429876926773304215550135614112113635959656515532059243173012996832536443954112884108903853504665472026770

2025-04-16T16:22:41

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.359756

null

CO_5024576931341592730634948

5024576931341592730634948875285186243472864796594209047818160238234277750030131550803592663528533700763764019329227981818814370631638168530753903977187238

4993058447225743172634042539709131485532244612241485538343614474573123224842677170735385509033758543891189202504759130282107356094397588076807555217278664

[ [ 0, 5.49343, 5.49343 ], [ 5.49343, 0, 5.49343 ], [ 5.49343, 5.49343, 0 ] ]

[ [ 8.3612201972, 5.49343, 5.49343 ], [ 5.49343, 2.6256398028, 5.49343 ], [ 5.49343, 8.3612201972, 5.49343 ], [ 5.49343, 5.49343, 8.3612201972 ], [ 5.49343, 5.49343, 2.6256398028 ], [ 2.6256398028, 5.49343, 5.49343 ], [ 0, 0, 0 ], [ 5.49343, 5.49343, 5.49343 ], [ 2.746715, 2.746715, 2.746715 ], [ 8.240145, 8.240145, 8.240145 ] ]

[ true, true, true ]

Ga2SSb6Sn

A6B2CD

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

[ 0.2, 0.1, 0.6, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3548" ]

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_4413936620182340914697488

4413936620182340914697488214580830007798090381466589711406236410454088735414787833353563727051197096424243015796154223425058162839752196503186416947642473

2025-04-16T16:07:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

3.686926

null

CO_1850427913042184700853796

1850427913042184700853796817682647460508014735790511746202252610616817709558325621652764535395197151868134757474248669570442973739449808354878079363614364

10758382285370671237084585207281831305356421970701762245820987427078140448833910826442218345795047692571912813905816148592592560105071041529003543583182068

[ [ 0, 5.83672, 5.83672 ], [ 5.83672, 0, 5.83672 ], [ 5.83672, 5.83672, 0 ] ]

[ [ 5.83672, 5.83672, 5.83672 ], [ 8.5716902576, 5.83672, 5.83672 ], [ 5.83672, 3.1017497424, 5.83672 ], [ 5.83672, 8.5716902576, 5.83672 ], [ 5.83672, 5.83672, 8.5716902576 ], [ 5.83672, 5.83672, 3.1017497424 ], [ 3.1017497424, 5.83672, 5.83672 ], [ 2.91836, 2.91836, 2.91836 ], [ 8.75508, 8.75508, 8.75508 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Ca6Ga2GeRb

A6B2CD

[ "Ca", "Ga", "Ge", "Rb" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 32, 20, 20, 20, 20, 20, 20, 31, 31, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_1260" ]

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_4414613420597560747601186

4414613420597560747601186883650662676137311698074424013293978485244357704653434301030682095629888660482849848334950838909541746774628855189197939157634579

2025-04-16T20:33:11

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.379258

null

CO_1010470161820278778433227

10104701618202787784332277765475443190602114166316819686169578849845681519789567641643912872602064981088858834781352998873640566447428671455911256889470445

430218071795143918640866034231467361591833723191687634448525479702662313023178848300564705549078575538340415919715998199401174296791724720173745744053512

[ [ 0, 6.32575, 6.32575 ], [ 6.32575, 0, 6.32575 ], [ 6.32575, 6.32575, 0 ] ]

[ [ 3.162875, 3.162875, 3.162875 ], [ 9.488625, 9.488625, 9.488625 ], [ 0, 0, 0 ], [ 9.805545075000001, 6.32575, 6.32575 ], [ 6.325750000000001, 2.845954925, 6.32575 ], [ 6.32575, 9.805545075000001, 6.325750000000001 ], [ 6.325750000000001, 6.325750000000001, 9.805545075000001 ], [ 6.32575, 6.32575, 2.845954925 ], [ 2.845954925, 6.325750000000001, 6.325750000000001 ], [ 6.32575, 6.32575, 6.32575 ] ]

[ true, true, true ]

Ga6I2SnXe

A6B2CD

[ "Ga", "I", "Sn", "Xe" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 53, 53, 50, 31, 31, 31, 31, 31, 31, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5533" ]

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_4414601733052655521002287

4414601733052655521002287960781352027311553740163016871120641924693370222106502531206372398110847697019037266131232563171907406523430935264898794476737431

2025-04-16T19:57:31

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

4.607978

null

CO_9101460852697068059309882

9101460852697068059309882058041779631581614405678691010526632131966255253395461087028044718352482212257653085857870762717464460463376179971787928301790074

5762525120173132115011034777751651674032732367076946011201018949761411771097951451930121600466122042385767875779341731789210894814902342937691090360467639

[ [ 0, 4.548585, 4.548585 ], [ 4.548585, 0, 4.548585 ], [ 4.548585, 4.548585, 0 ] ]

[ [ 4.548585, 4.548585, 4.548585 ], [ 0, 0, 0 ], [ 2.2742925, 2.2742925, 2.2742925 ], [ 6.822877500000001, 6.822877500000001, 6.822877500000001 ], [ 6.616462712700001, 4.548585, 4.548585 ], [ 4.548585, 2.4807072873, 4.548585 ], [ 4.548585, 6.616462712700001, 4.548585 ], [ 4.548585, 4.548585, 6.616462712700001 ], [ 4.548585, 4.548585, 2.4807072873 ], [ 2.4807072873, 4.548585, 4.548585 ] ]

[ true, true, true ]

CAl6GeS2

Al6CGeS2

A6B2CD

[ "Al", "C", "Ge", "S" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 6, 32, 16, 16, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_3126" ]

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_4432645859227287247360072

4432645859227287247360072880025493324664978218116283386319173913806926262972759994758691477118525023296713049052165096199909425554462776275434726671581180

2025-04-16T21:23:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-3.394914

null

CO_1146457940722288884399007

11464579407222888843990074225686838458196273484095383926411578110686372826999208900180641329434171493745461765527809504250405872675992891543434675972456012

5038640080585119075470882282367054345906537200677303487638966674499170914668757417157784550573834517466450815260578109601171931905804224267572053323422891

[ [ 0, 7.43152, 7.43152 ], [ 7.43152, 0, 7.43152 ], [ 7.43152, 7.43152, 0 ] ]

[ [ 11.0401174816, 7.43152, 7.43152 ], [ 7.43152, 3.8229225184, 7.43152 ], [ 7.43152, 11.0401174816, 7.43152 ], [ 7.43152, 7.43152, 11.0401174816 ], [ 7.43152, 7.43152, 3.8229225184 ], [ 3.8229225184, 7.43152, 7.43152 ], [ 3.71576, 3.71576, 3.71576 ], [ 11.14728, 11.14728, 11.14728 ], [ 0, 0, 0 ], [ 7.43152, 7.43152, 7.43152 ] ]

[ true, true, true ]

ClCs6Kr2Sn

A6B2CD

[ "Cl", "Cs", "Kr", "Sn" ]

[ 0.1, 0.6, 0.2, 0.1 ]

[ 55, 55, 55, 55, 55, 55, 36, 36, 50, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5553" ]

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_4801678425728633889876363

4801678425728633889876363892058508753212437880219152638617449730315280979539077292825250820803492856138650885762308979647263485826981739147112468402214856

2025-04-16T22:03:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-0.0497

null

CO_1000598403566506554207829

10005984035665065542078291391109562657273719220584981857667233682194802410590165608612588409028756067771371394758380628712432813734326811167824723751845272

4483429583334504915687223791170502126025538481702647390957830136258306493064101255532550397957886803006543449415384394897302905115455113570949878526135335

[ [ 0, 4.720775, 4.720775 ], [ 4.720775, 0, 4.720775 ], [ 4.720775, 4.720775, 0 ] ]

[ [ 4.720775, 4.720775, 4.720775 ], [ 0, 0, 0 ], [ 2.3603875, 2.3603875, 2.3603875 ], [ 7.0811625, 7.0811625, 7.0811625 ], [ 6.8956360425000005, 4.720775, 4.720775 ], [ 4.720775000000001, 2.5459139575, 4.720775 ], [ 4.720775, 6.8956360425000005, 4.720775000000001 ], [ 4.720775000000001, 4.720775000000001, 6.8956360425000005 ], [ 4.720775, 4.720775, 2.5459139575 ], [ 2.5459139575, 4.720775000000001, 4.720775000000001 ] ]

[ true, true, true ]

Ga6OSSn2

A6B2CD

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

[ 0.6, 0.1, 0.1, 0.2 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_11353" ]

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_4430370387103441099444962

4430370387103441099444962353784173362478506238004821876952688099415578645778841151396104178373626963561748502228693281007261655794009970218519297406993225

2025-04-16T16:25:26

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.97586

null

CO_3029654226378992652828118

3029654226378992652828118594198698967334255969181320389647171754821764678631847539995995718164110624658791695087210896326753808643100623743525770571428199

3328292302107618927421628923714622185676267044493399613152835999076715789835722917010356605205868048600345909826068453702348248103354288878084874374444506

[ [ 0, 4.97154, 4.97154 ], [ 4.97154, 0, 4.97154 ], [ 4.97154, 4.97154, 0 ] ]

[ [ 2.48577, 2.48577, 2.48577 ], [ 7.45731, 7.45731, 7.45731 ], [ 0, 0, 0 ], [ 4.97154, 4.97154, 4.97154 ], [ 7.4930056572, 4.97154, 4.97154 ], [ 4.97154, 2.4500743428, 4.97154 ], [ 4.97154, 7.4930056572, 4.97154 ], [ 4.97154, 4.97154, 7.4930056572 ], [ 4.97154, 4.97154, 2.4500743428 ], [ 2.4500743428, 4.97154, 4.97154 ] ]

[ true, true, true ]

Cl6MgP2S

A6B2CD

[ "Cl", "Mg", "P", "S" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 15, 15, 16, 12, 17, 17, 17, 17, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_983" ]

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_4430211570893307819481838

4430211570893307819481838003204451247235393565030991969634498998422643240250090393089950143965483607124958233217150213459282401662989265823558407931787134

2025-04-16T15:42:57

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.946051

null

CO_5151019978180138987536101

5151019978180138987536101833866626071857062378692957299562920909900772605033108937229579430962633223440027623269126433227026833233339921535027064518073585

6180536318477500551320098631973289142993828991318117865374649248617443974147922474535473259364573422714019188427378463125337672728026430262997736029118074

[ [ 0, 4.855905, 4.855905 ], [ 4.855905, 0, 4.855905 ], [ 4.855905, 4.855905, 0 ] ]

[ [ 2.4279525, 2.4279525, 2.4279525 ], [ 7.2838575, 7.2838575, 7.2838575 ], [ 7.016685606899999, 4.855905, 4.855905 ], [ 4.855905, 2.6951243931, 4.855905 ], [ 4.855905, 7.016685606899999, 4.855905 ], [ 4.855905, 4.855905, 7.016685606899999 ], [ 4.855905, 4.855905, 2.6951243931 ], [ 2.6951243931, 4.855905, 4.855905 ], [ 0, 0, 0 ], [ 4.855905, 4.855905, 4.855905 ] ]

[ true, true, true ]

ArFSb2Si6

A6B2CD

[ "Ar", "F", "Sb", "Si" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 51, 51, 14, 14, 14, 14, 14, 14, 18, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_2939" ]

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_4430467981080164899478894

4430467981080164899478894928787599999070523779981607897045717779491940065639822354302692622550039348629524775060349459273556620088344911422998078914055210

2025-04-16T21:37:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.48406

null

CO_8367625383995195827938840

836762538399519582793884073919476731036335612408818575472971458641825978082274599319528735600456206828483699676855093753263336408384042479840446870656127

8130575200500230595150831923642311694959358561580762852152215622676877137289569641122337271664854643404997943832687390820747683931188616043580078742064813

[ [ 0, 5.061, 5.061 ], [ 5.061, 0, 5.061 ], [ 5.061, 5.061, 0 ] ]

[ [ 7.3918941600000005, 5.061, 5.061 ], [ 5.061, 2.7301058400000002, 5.061 ], [ 5.061, 7.3918941600000005, 5.061 ], [ 5.061, 5.061, 7.3918941600000005 ], [ 5.061, 5.061, 2.7301058400000002 ], [ 2.7301058400000002, 5.061, 5.061 ], [ 0, 0, 0 ], [ 2.5305, 2.5305, 2.5305 ], [ 7.5915, 7.5915, 7.5915 ], [ 5.061, 5.061, 5.061 ] ]

[ true, true, true ]

AsGe2NSb6

A6B2CD

[ "As", "Ge", "N", "Sb" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 51, 51, 51, 51, 51, 51, 33, 32, 32, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1956" ]

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_4803767165514242508584455

4803767165514242508584455644393051554545308987197997472332279111635700459238366065523471727400217731423391382558895089820492433531459615139200857065246707

2025-04-16T22:03:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.213227

null

CO_9009880159522101276049005

9009880159522101276049005936017823465133820160943468925113417090792981439097712628953431289091212767230734273179901146325414122717418043715796142735159568

7354177006878250389015691132682703696302333957409323329447076635963578457703533814110098325421974644909190576763878215234520339637310709174439141018330220

[ [ 0, 5.31805, 5.31805 ], [ 5.31805, 0, 5.31805 ], [ 5.31805, 5.31805, 0 ] ]

[ [ 8.03557355, 5.31805, 5.31805 ], [ 5.31805, 2.6005264500000003, 5.31805 ], [ 5.31805, 8.03557355, 5.31805 ], [ 5.31805, 5.31805, 8.03557355 ], [ 5.31805, 5.31805, 2.6005264500000003 ], [ 2.6005264500000003, 5.31805, 5.31805 ], [ 5.31805, 5.31805, 5.31805 ], [ 2.659025, 2.659025, 2.659025 ], [ 7.977075000000001, 7.977075000000001, 7.977075000000001 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Al2AsPSb6

A6B2CD

[ "Al", "As", "P", "Sb" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 51, 51, 51, 51, 51, 51, 33, 13, 13, 15 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_1901" ]

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_4803431613244991580627584

4803431613244991580627584803563027350324413191483355441752013684596814924275620447662222097862027571620611473946052180555068851050905853720662778564433013

2025-04-16T18:25:21

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

0.799856

null

CO_9648097091775508070362023

9648097091775508070362023869977432098759866410031005079071636378826222842095763113651405050571438013119332780781478374744251478489084163152772726535025100

12473755712040868842639937021070911361094451737425308100631109880858576059432073793280359017576364697074806182816094614644017584510473161552301588950899928

[ [ 0, 5.317655, 5.317655 ], [ 5.317655, 0, 5.317655 ], [ 5.317655, 5.317655, 0 ] ]

[ [ 2.6588275, 2.6588275, 2.6588275 ], [ 7.9764825, 7.9764825, 7.9764825 ], [ 0, 0, 0 ], [ 5.317655, 5.317655, 5.317655 ], [ 8.1270784896, 5.317655, 5.317655 ], [ 5.317655, 2.5082315104, 5.317655 ], [ 5.317655, 8.1270784896, 5.317655 ], [ 5.317655, 5.317655, 8.1270784896 ], [ 5.317655, 5.317655, 2.5082315104 ], [ 2.5082315104, 5.317655, 5.317655 ] ]

[ true, true, true ]

Br6I2SeSi

A6B2CD

[ "Br", "I", "Se", "Si" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 53, 53, 14, 34, 35, 35, 35, 35, 35, 35 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3932" ]

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_4804377203285714208135577

4804377203285714208135577594034878830110234920300703543705384395732817870234998404934291455288262716365694913890013013913807928899332367745037255059723824

2025-04-16T18:08:49

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

1.583275

null

CO_3188335879740410923542520

318833587974041092354252088356182844706685061553419751294771824131924424770232985577493753164394852552932962922920614171110188608118774779670920539231643

13072453381763085395173881615867440730792586781934601225252026305859989454803343250960298596929974202381310562252086843954125686777190875839640621182284719

[ [ 0, 5.36975, 5.36975 ], [ 5.36975, 0, 5.36975 ], [ 5.36975, 5.36975, 0 ] ]

[ [ 2.684875, 2.684875, 2.684875 ], [ 8.054625, 8.054625, 8.054625 ], [ 5.36975, 5.36975, 5.36975 ], [ 0, 0, 0 ], [ 8.200360015, 5.36975, 5.36975 ], [ 5.36975, 2.539139985, 5.36975 ], [ 5.36975, 8.200360015, 5.36975 ], [ 5.36975, 5.36975, 8.200360015 ], [ 5.36975, 5.36975, 2.539139985 ], [ 2.539139985, 5.36975, 5.36975 ] ]

[ true, true, true ]

Ga6I2NaSi

A6B2CD

[ "Ga", "I", "Na", "Si" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 53, 53, 11, 14, 31, 31, 31, 31, 31, 31 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4284" ]

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_4804288147223764080577031

4804288147223764080577031809233346023665964813031542515204452899502700015959532869262939546276073198338670335394524746352583855632077071153150438263298354

2025-04-16T16:52:33

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.557201

null

CO_1253360004582855764116377

12533600045828557641163772189760680297274289276949741095801410888544724536223230763233566673424429402710362215688513849562005506731105979801594607494287891

10710019689915266122167329307533860454003217447730243441663156285641176416098329210606874785671585537651861928262815191073586171797757620199952041239672270

[ [ 0, 4.157725, 4.157725 ], [ 4.157725, 0, 4.157725 ], [ 4.157725, 4.157725, 0 ] ]

[ [ 0, 0, 0 ], [ 6.377617532, 4.157725, 4.157725 ], [ 4.157725, 1.937832468, 4.157725 ], [ 4.157725, 6.377617532, 4.157725 ], [ 4.157725, 4.157725, 6.377617532 ], [ 4.157725, 4.157725, 1.937832468 ], [ 1.937832468, 4.157725, 4.157725 ], [ 2.0788625, 2.0788625, 2.0788625 ], [ 6.236587500000001, 6.236587500000001, 6.236587500000001 ], [ 4.157725, 4.157725, 4.157725 ] ]

[ true, true, true ]

B6Br2ClP

A6B2CD

[ "B", "Br", "Cl", "P" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 15, 5, 5, 5, 5, 5, 5, 35, 35, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6202" ]

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_4805064632598428018084699

4805064632598428018084699495773546640401008399441707976258995101345934951240772154815300730968554237807545309366258372400522329879887876641798015405828555

2025-04-16T17:08:48

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

12.371066

null

CO_1246859505083941398391177

1246859505083941398391177198655989832408016075050545220608834869094654028121076173028197331675001219234196957460189269441855903143312317864370589998425083

10366729084574233417570080888792311299828998605152419034614807331394789007778202092488228676524399183241587240062776096368001845997434332944733978800922852

[ [ 0, 4.416465, 4.416465 ], [ 4.416465, 0, 4.416465 ], [ 4.416465, 4.416465, 0 ] ]

[ [ 2.2082325, 2.2082325, 2.2082325 ], [ 6.6246975, 6.6246975, 6.6246975 ], [ 6.748005202799999, 4.416465, 4.416465 ], [ 4.416465, 2.0849247972, 4.416465 ], [ 4.416465, 6.748005202799999, 4.416465 ], [ 4.416465, 4.416465, 6.748005202799999 ], [ 4.416465, 4.416465, 2.0849247972 ], [ 2.0849247972, 4.416465, 4.416465 ], [ 4.416465, 4.416465, 4.416465 ], [ 0, 0, 0 ] ]

[ true, true, true ]

GaNP2S6

A6B2CD

[ "Ga", "N", "P", "S" ]

[ 0.1, 0.1, 0.2, 0.6 ]

[ 15, 15, 16, 16, 16, 16, 16, 16, 31, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9388" ]

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_4805682655620232855612043

4805682655620232855612043987210115664774562682015093463984279687467148722482291537216231123734339540333998358082714513368124165861399827632510824609158628

2025-04-16T20:58:52

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

17.057433

null

CO_2637841994173330876275629

2637841994173330876275629184308435120299203463175040422852295964652893842341903367338174334376596152528793731295137244103420387030558025497122664290790524

2129658193530591907116592753489524213957190047720111208452472498100398741355965065016612580412227305376809580348605189152258669076435276120456239570565793

[ [ 0, 5.53828, 5.53828 ], [ 5.53828, 0, 5.53828 ], [ 5.53828, 5.53828, 0 ] ]

[ [ 8.4191824904, 5.53828, 5.53828 ], [ 5.53828, 2.6573775096000003, 5.53828 ], [ 5.53828, 8.4191824904, 5.53828 ], [ 5.53828, 5.53828, 8.4191824904 ], [ 5.53828, 5.53828, 2.6573775096000003 ], [ 2.6573775096000003, 5.53828, 5.53828 ], [ 0, 0, 0 ], [ 5.53828, 5.53828, 5.53828 ], [ 2.76914, 2.76914, 2.76914 ], [ 8.30742, 8.30742, 8.30742 ] ]

[ true, true, true ]

GeN2Sb6Sn

A6B2CD

[ "Ge", "N", "Sb", "Sn" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 51, 51, 51, 51, 51, 51, 32, 50, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_11311" ]

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_4806857400479649085083297

4806857400479649085083297662030373906398962843404168097182387991299756703710706248884101647261311763145258252443376011374671249285328706600143368858904020

2025-04-16T18:43:29

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.112165

null

CO_1170999745557378172338687

11709997455573781723386877421119869272572220929300896318264273869677227315772920871619050713255427918900681122405707023166361580634774903400174519309346205

8496579269276823247343893288129529839981958308480012770986458195075369569202887826980990857880069356470649435714379903847975889275762343643273322658429503

[ [ 0, 5.61266, 5.61266 ], [ 5.61266, 0, 5.61266 ], [ 5.61266, 5.61266, 0 ] ]

[ [ 2.80633, 2.80633, 2.80633 ], [ 8.41899, 8.41899, 8.41899 ], [ 8.8864123248, 5.61266, 5.61266 ], [ 5.61266, 2.3389076751999998, 5.61266 ], [ 5.61266, 8.8864123248, 5.61266 ], [ 5.61266, 5.61266, 8.8864123248 ], [ 5.61266, 5.61266, 2.3389076751999998 ], [ 2.3389076751999998, 5.61266, 5.61266 ], [ 5.61266, 5.61266, 5.61266 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Br6NRbS2

A6B2CD

[ "Br", "N", "Rb", "S" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 16, 16, 35, 35, 35, 35, 35, 35, 37, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3337" ]

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_4806724912469584810705761

4806724912469584810705761968458224055245178922066885088391293058790899166206073125927692091152428092074806459262228102441227737820478344165575590107866172

2025-04-16T16:29:31

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

2.837939

null

CO_8752735185635625604244026

875273518563562560424402669891830948113084258673874531787498122310142841715299875586953409601682023932858388921336786301108187614134697963569218873316888

416326270435529012872573417848224859982463229493331834972119291416890709700468427228428781981320339652957367949957774965851717481315975653773567566716875

[ [ 0, 4.76147, 4.76147 ], [ 4.76147, 0, 4.76147 ], [ 4.76147, 4.76147, 0 ] ]

[ [ 0, 0, 0 ], [ 4.76147, 4.76147, 4.76147 ], [ 2.380735, 2.380735, 2.380735 ], [ 7.142205000000001, 7.142205000000001, 7.142205000000001 ], [ 6.8002362246, 4.76147, 4.76147 ], [ 4.76147, 2.7227037754, 4.76147 ], [ 4.76147, 6.8002362246, 4.76147 ], [ 4.76147, 4.76147, 6.8002362246 ], [ 4.76147, 4.76147, 2.7227037754 ], [ 2.7227037754, 4.76147, 4.76147 ] ]

[ true, true, true ]

Al6NSbSn2

A6B2CD

[ "Al", "N", "Sb", "Sn" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 51, 7, 50, 50, 13, 13, 13, 13, 13, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6825" ]

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_4806517149365911666350496

480651714936591166635049635411887035058691721305355616485506721622681497207321486515780366291590454901694119602357607126287467469643315086780959905917533

2025-04-16T18:21:24

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

6.138257

null

CO_4755319067974693475669327

4755319067974693475669327163919496622006768097563134268103698158184031568052932255022619195801125268503235054294118670107066302248601150596998958854630017

6003386085318637472115280772229812300915441493380704859652271201149293160581122484677389324549924751989454155699359871665463635590300959824894724976708191

[ [ 0, 4.9644, 4.9644 ], [ 4.9644, 0, 4.9644 ], [ 4.9644, 4.9644, 0 ] ]

[ [ 2.4822, 2.4822, 2.4822 ], [ 7.4466, 7.4466, 7.4466 ], [ 7.806916152000001, 4.9644, 4.9644 ], [ 4.9644, 2.1218838480000004, 4.9644 ], [ 4.9644, 7.806916152000001, 4.9644 ], [ 4.9644, 4.9644, 7.806916152000001 ], [ 4.9644, 4.9644, 2.1218838480000004 ], [ 2.1218838480000004, 4.9644, 4.9644 ], [ 0, 0, 0 ], [ 4.9644, 4.9644, 4.9644 ] ]

[ true, true, true ]

Ge6InNPb2

A6B2CD

[ "Ge", "In", "N", "Pb" ]

[ 0.6, 0.1, 0.1, 0.2 ]

[ 82, 82, 32, 32, 32, 32, 32, 32, 7, 49 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_6288" ]

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_4810900077813001925670421

4810900077813001925670421814682373344413150943508329860099612183588925626074956963367836352101176151493812565682265065553854706806437479345186430555193308

2025-04-16T17:58:31

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.436494

null

CO_8961248789154493476481631

8961248789154493476481631206118468380721823085376451726108382138496737030104326629544457510464979937156969644714528130168610300224441742019900174955607463

6701840378683904025830769125271324481822106151461518255478932238107694112893460597952910367889407587531871779231103734847091516514216531399026086770277125

[ [ 0, 6.265255, 6.265255 ], [ 6.265255, 0, 6.265255 ], [ 6.265255, 6.265255, 0 ] ]

[ [ 3.1326275, 3.1326275, 3.1326275 ], [ 9.3978825, 9.3978825, 9.3978825 ], [ 6.265255, 6.265255, 6.265255 ], [ 9.2871127916, 6.265255, 6.265255 ], [ 6.265255, 3.2433972084000002, 6.265255 ], [ 6.265255, 9.2871127916, 6.265255 ], [ 6.265255, 6.265255, 9.2871127916 ], [ 6.265255, 6.265255, 3.2433972084000002 ], [ 3.2433972084000002, 6.265255, 6.265255 ], [ 0, 0, 0 ] ]

[ true, true, true ]

Cs2Ga6KXe

A6B2CD

[ "Cs", "Ga", "K", "Xe" ]

[ 0.2, 0.6, 0.1, 0.1 ]

[ 55, 55, 19, 31, 31, 31, 31, 31, 31, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10506" ]

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_4412882547642378268125134

4412882547642378268125134540205019107983583037617351217965104405933860272471979410739297681095680104352735752927095952327700437585382045779846623320085610

2025-04-16T18:14:38

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-11.323538

null

CO_8819153485683994157920990

8819153485683994157920990136251921798056048434772548990304549600677596390923078536965448353522474138239235137401731775779148586562255531292085398612765585

3860884355834193108497569615111097974937477437776086246992278644142331755001141503568129515571380877544801572806400058224178152684952048763466520318992411

[ [ 0, 4.611915, 4.611915 ], [ 4.611915, 0, 4.611915 ], [ 4.611915, 4.611915, 0 ] ]

[ [ 0, 0, 0 ], [ 2.3059575, 2.3059575, 2.3059575 ], [ 6.9178725, 6.9178725, 6.9178725 ], [ 4.611915, 4.611915, 4.611915 ], [ 7.3691945019, 4.611915, 4.611915 ], [ 4.611915, 1.8546354981, 4.611915 ], [ 4.611915, 7.3691945019, 4.611915 ], [ 4.611915, 4.611915, 7.3691945019 ], [ 4.611915, 4.611915, 1.8546354981 ], [ 1.8546354981, 4.611915, 4.611915 ] ]

[ true, true, true ]

AsF6SeSn2

A6B2CD

[ "As", "F", "Se", "Sn" ]

[ 0.1, 0.6, 0.1, 0.2 ]

[ 33, 50, 50, 34, 9, 9, 9, 9, 9, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_5176" ]

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_4412295152672942616763518

4412295152672942616763518906279456705425734184778642258626612151284205584876574680248841581258354254511452136242990000260027412059851647122983109067643165

2025-04-16T21:23:51

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

7.654406

null

CO_1399787188135480998686055

139978718813548099868605561061365445129155031176951250984106812836556257559969022081073065719863171355647598202527494913578328861927720634812674086271459

6945777090746672241139854017703999883869097578309916575058229340906117514321326214136045577544397277483914497142151940809800488863609825743519838190188007

[ [ 0, 6.86483, 6.86483 ], [ 6.86483, 0, 6.86483 ], [ 6.86483, 6.86483, 0 ] ]

[ [ 3.432415, 3.432415, 3.432415 ], [ 10.297245, 10.297245, 10.297245 ], [ 0, 0, 0 ], [ 6.86483, 6.86483, 6.86483 ], [ 10.363421961200002, 6.86483, 6.86483 ], [ 6.864830000000001, 3.3662380388, 6.86483 ], [ 6.86483, 10.363421961200002, 6.864830000000001 ], [ 6.864830000000001, 6.864830000000001, 10.363421961200002 ], [ 6.86483, 6.86483, 3.3662380388 ], [ 3.3662380388, 6.864830000000001, 6.864830000000001 ] ]

[ true, true, true ]

K2LiNXe6

A6B2CD

[ "K", "Li", "N", "Xe" ]

[ 0.2, 0.1, 0.1, 0.6 ]

[ 19, 19, 7, 3, 54, 54, 54, 54, 54, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4250" ]

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_4417980970373180199955384

441798097037318019995538426348950212138603135089649590910099610577785309261231920822911336365839948220560652044978870987062706741705486894036332001552577

2025-04-16T21:17:22

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

-13.777786

null

CO_1274768766376593344506536

12747687663765933445065364816645329314247476743025551331322407639591523146867768221191867269836594959928757134469747622548752828728556377212567755785796390

3653753113453795010988683988573479635827716747513060521257226659059815931033036828936398904091822452674464308215816834769515849828571224579124099006836321

[ [ 0, 4.20353, 4.20353 ], [ 4.20353, 0, 4.20353 ], [ 4.20353, 4.20353, 0 ] ]

[ [ 0, 0, 0 ], [ 4.20353, 4.20353, 4.20353 ], [ 2.101765, 2.101765, 2.101765 ], [ 6.305294999999999, 6.305294999999999, 6.305294999999999 ], [ 5.9230259817999995, 4.20353, 4.20353 ], [ 4.20353, 2.4840340182, 4.20353 ], [ 4.20353, 5.9230259817999995, 4.20353 ], [ 4.20353, 4.20353, 5.9230259817999995 ], [ 4.20353, 4.20353, 2.4840340182 ], [ 2.4840340182, 4.20353, 4.20353 ] ]

[ true, true, true ]

F6O2SiTl

A6B2CD

[ "F", "O", "Si", "Tl" ]

[ 0.6, 0.2, 0.1, 0.1 ]

[ 81, 14, 8, 8, 9, 9, 9, 9, 9, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_8137" ]

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_4417826044870602001569441

4417826044870602001569441373801550412372479973361889905787740099395093813087936541010221651679801946512936163444993825374030232150999759552578185245276541

2025-04-17T18:06:06

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

13.896707

null

CO_1265835155858467582601147

12658351558584675826011477080528279186123217201325777456667441707464469244611241095352081109810225930091266101720761016868719812236931655490825094200671392

13046321982713122604227377991084359009201405407980223021407350674466352778134962808294370590098142505007689239644291805199907028904289292530950911799851411

[ [ 0, 5.509705, 5.509705 ], [ 5.509705, 0, 5.509705 ], [ 5.509705, 5.509705, 0 ] ]

[ [ 0, 0, 0 ], [ 5.509705, 5.509705, 5.509705 ], [ 7.7242758277000005, 5.509705, 5.509705 ], [ 5.509705, 3.2951341723000005, 5.509705 ], [ 5.509705, 7.7242758277000005, 5.509705 ], [ 5.509705, 5.509705, 7.7242758277000005 ], [ 5.509705, 5.509705, 3.2951341723000005 ], [ 3.2951341723000005, 5.509705, 5.509705 ], [ 2.7548525, 2.7548525, 2.7548525 ], [ 8.2645575, 8.2645575, 8.2645575 ] ]

[ true, true, true ]

AlCl2KrP6

A6B2CD

[ "Al", "Cl", "Kr", "P" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 36, 13, 15, 15, 15, 15, 15, 15, 17, 17 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_3383" ]

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_4417884212728214703631945

4417884212728214703631945748603226344741939865320922596910904384256576684841068550894261008095471730482243708999066410227675523387498595352601734376895510

2025-04-16T17:16:57

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

15.575367

null

CO_1316649043946703055968865

13166490439467030559688659204494222148303700560894839935159410690281525392712956186007385544753811968064397766845158192799897350631642661666149623920763980

1887903527872254617473717039062497842571146017674591166472084149490805021313152181806215484613349464984187555003968981683157274337777742506881323071144503

[ [ 0, 5.453655, 5.453655 ], [ 5.453655, 0, 5.453655 ], [ 5.453655, 5.453655, 0 ] ]

[ [ 8.3705969133, 5.453655, 5.453655 ], [ 5.453655, 2.5367130867000003, 5.453655 ], [ 5.453655, 8.3705969133, 5.453655 ], [ 5.453655, 5.453655, 8.3705969133 ], [ 5.453655, 5.453655, 2.5367130867000003 ], [ 2.5367130867000003, 5.453655, 5.453655 ], [ 2.7268275, 2.7268275, 2.7268275 ], [ 8.1804825, 8.1804825, 8.1804825 ], [ 0, 0, 0 ], [ 5.453655, 5.453655, 5.453655 ] ]

[ true, true, true ]

Al2BrGe6Xe

A6B2CD

[ "Al", "Br", "Ge", "Xe" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 32, 32, 32, 32, 32, 32, 13, 13, 35, 54 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_7335" ]

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_4417273123489845196390721

4417273123489845196390721030583264435214129472743747340531322132181413008788511292840704313943270863926165657241746803207940653086071643433580518227808303

2025-04-16T18:03:25

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

10.877087

null

CO_7258468997636477827551122

7258468997636477827551122838695155806224844880281390097654845842518551178103989798188382163837213915742514575698927628822450181917600890281238572765299383

7246504394376394989537595667255865907170949951571914345063712974275025580559661847936946996627170415054117131143272285605694129061131690994145989531407599

[ [ 0, 4.90416, 4.90416 ], [ 4.90416, 0, 4.90416 ], [ 4.90416, 4.90416, 0 ] ]

[ [ 7.4541270336, 4.90416, 4.90416 ], [ 4.90416, 2.3541929664000003, 4.90416 ], [ 4.90416, 7.4541270336, 4.90416 ], [ 4.90416, 4.90416, 7.4541270336 ], [ 4.90416, 4.90416, 2.3541929664000003 ], [ 2.3541929664000003, 4.90416, 4.90416 ], [ 0, 0, 0 ], [ 4.90416, 4.90416, 4.90416 ], [ 2.45208, 2.45208, 2.45208 ], [ 7.35624, 7.35624, 7.35624 ] ]

[ true, true, true ]

GeO2S6Sn

A6B2CD

[ "Ge", "O", "S", "Sn" ]

[ 0.1, 0.2, 0.6, 0.1 ]

[ 16, 16, 16, 16, 16, 16, 32, 50, 8, 8 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_2309" ]

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_4417158219348341642054093

4417158219348341642054093934137588528820003528273336170645897187263756297888687485980220646441899602944917975278584105264083406110515243415669817871439297

2025-04-16T20:11:35

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

41.799993

null

CO_8085462647020290320923031

8085462647020290320923031653867555895767368912543124566152533850501123196805100981987956485804821993625741111052867141466912710677603578015930118481317473

725132385030904079954963520306354399051866570321184267475369304461601404593602955280446288257452206384117437992584737587989592623549104479609913989176122

[ [ 0, 4.196695, 4.196695 ], [ 4.196695, 0, 4.196695 ], [ 4.196695, 4.196695, 0 ] ]

[ [ 0, 0, 0 ], [ 5.9729041918000005, 4.196695, 4.196695 ], [ 4.196695, 2.4204858082, 4.196695 ], [ 4.196695, 5.9729041918000005, 4.196695 ], [ 4.196695, 4.196695, 5.9729041918000005 ], [ 4.196695, 4.196695, 2.4204858082 ], [ 2.4204858082, 4.196695, 4.196695 ], [ 2.0983475, 2.0983475, 2.0983475 ], [ 6.2950425, 6.2950425, 6.2950425 ], [ 4.196695, 4.196695, 4.196695 ] ]

[ true, true, true ]

C6H2FNa

C6FH2Na

A6B2CD

[ "C", "F", "H", "Na" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 11, 6, 6, 6, 6, 6, 6, 1, 1, 9 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_10528" ]

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_4418747230397179175461657

441874723039717917546165722519329834298102396463256349452578448907247135631881014785975055237174301869008333393084094884053979291694890493874188180826862

2025-04-16T17:12:08

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

8.991841

null

CO_1180533192640761633442618

11805331926407616334426188955658607662105604525363819813039010212516364230018699665705359949232450499719658817871932611629594933010379089279447468784959974

8313276102178386928517804570313893192679998428432866592432443518261899652679604168285903653636302121832541688992339845853294323983319492937746386009485029

[ [ 0, 4.84131, 4.84131 ], [ 4.84131, 0, 4.84131 ], [ 4.84131, 4.84131, 0 ] ]

[ [ 0, 0, 0 ], [ 2.420655, 2.420655, 2.420655 ], [ 7.261965, 7.261965, 7.261965 ], [ 7.5749072784, 4.84131, 4.84131 ], [ 4.84131, 2.1077127216, 4.84131 ], [ 4.84131, 7.5749072784, 4.84131 ], [ 4.84131, 4.84131, 7.5749072784 ], [ 4.84131, 4.84131, 2.1077127216 ], [ 2.1077127216, 4.84131, 4.84131 ], [ 4.84131, 4.84131, 4.84131 ] ]

[ true, true, true ]

CAs2Ge6Sn

As2CGe6Sn

A6B2CD

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

[ 0.2, 0.1, 0.6, 0.1 ]

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

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_9476" ]

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_4418954352886043802740233

4418954352886043802740233780942392403085210448850319235445430494277792270108341735681400399921607926662306760886535594191108164392055619869141372999203160

2025-04-16T17:39:34

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

5.548385

null

CO_4882977308976454777954026

4882977308976454777954026130342522111922662578904075834942716271776228684167687054603109236134858206107856325805430476075095636684892053070445541922566542

4726641512696933142561719683139870200174667108807379293393103955403087572923945462581461408612607564014852005117051696916072418780506265236097909438913898

[ [ 0, 5.23088, 5.23088 ], [ 5.23088, 0, 5.23088 ], [ 5.23088, 5.23088, 0 ] ]

[ [ 0, 0, 0 ], [ 2.61544, 2.61544, 2.61544 ], [ 7.84632, 7.84632, 7.84632 ], [ 7.8736251936, 5.23088, 5.23088 ], [ 5.23088, 2.5881348064, 5.23088 ], [ 5.23088, 7.8736251936, 5.23088 ], [ 5.23088, 5.23088, 7.8736251936 ], [ 5.23088, 5.23088, 2.5881348064 ], [ 2.5881348064, 5.23088, 5.23088 ], [ 5.23088, 5.23088, 5.23088 ] ]

[ true, true, true ]

AlGe2PSn6

A6B2CD

[ "Al", "Ge", "P", "Sn" ]

[ 0.1, 0.2, 0.1, 0.6 ]

[ 15, 32, 32, 50, 50, 50, 50, 50, 50, 13 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6277" ]

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_4418866773367999251258604

4418866773367999251258604742551368694350542610980906236471534293878285254187013009403711201155247151264622076111882514325817798583398628388709092485060660

2025-04-16T21:21:56

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

20.530808

null

CO_1109920192792117225082187

11099201927921172250821874573000939553725368565674035884148761269521659169852396215684375200996108428430338274690355874722281556959618667757614714789191671

6953346137882894992394820299604133673477624722757583822940381217450516342323243723405919018267141464462267590971622359998407645392856294871770491206642525

[ [ 0, 3.496235, 3.496235 ], [ 3.496235, 0, 3.496235 ], [ 3.496235, 3.496235, 0 ] ]

[ [ 0, 0, 0 ], [ 1.7481175, 1.7481175, 1.7481175 ], [ 5.2443525, 5.2443525, 5.2443525 ], [ 3.496235, 3.496235, 3.496235 ], [ 5.4230101085, 3.496235, 3.496235 ], [ 3.496235, 1.5694598915, 3.496235 ], [ 3.496235, 5.4230101085, 3.496235 ], [ 3.496235, 3.496235, 5.4230101085 ], [ 3.496235, 3.496235, 1.5694598915 ], [ 1.5694598915, 3.496235, 3.496235 ] ]

[ true, true, true ]

CAl2N6O

Al2CN6O

A6B2CD

[ "Al", "C", "N", "O" ]

[ 0.2, 0.1, 0.6, 0.1 ]

[ 6, 13, 13, 8, 7, 7, 7, 7, 7, 7 ]

10

4

3

[ 1, 1, 1 ]

[ "ElpasoliteIIItoVI_6321" ]

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_4418061588508012253208483

4418061588508012253208483055379034660674966326855522576571692285417690474565765744960589738088045944488964425867998810924274499307496426164817507111651266

2025-04-16T21:21:56

DS_0ady7a8a8n6p_0

1

VASP 5.2.2

DFT-PBE

null

[]

null

11.698596

null

CO_1038803611136095467520689

10388036111360954675206898848306870162222142502283711303059376527821187589095425999413332741802519887619245996665553495307740699713840664895531328331253347

4593662614687359640202919226402300510796066396630979552419339843622199171259119529914376323323505122944436492777186762159420536944267853268322968032996603

[ [ 0, 7.660015, 7.660015 ], [ 7.660015, 0, 7.660015 ], [ 7.660015, 7.660015, 0 ] ]

[ [ 3.8300075, 3.8300075, 3.8300075 ], [ 11.490022499999998, 11.490022499999998, 11.490022499999998 ], [ 0, 0, 0 ], [ 11.533531385199998, 7.660015, 7.660015 ], [ 7.660014999999999, 3.7864986147999997, 7.660015 ], [ 7.660015, 11.533531385199998, 7.660014999999999 ], [ 7.660014999999999, 7.660014999999999, 11.533531385199998 ], [ 7.660015, 7.660015, 3.7864986147999997 ], [ 3.7864986147999997, 7.660014999999999, 7.660014999999999 ], [ 7.660015, 7.660015, 7.660015 ] ]

[ true, true, true ]

Bi6KKr2Rb

A6B2CD

[ "Bi", "K", "Kr", "Rb" ]

[ 0.6, 0.1, 0.2, 0.1 ]

[ 36, 36, 19, 83, 83, 83, 83, 83, 83, 37 ]

10

4

3

[ 1, 1, 1 ]

[ "TrainingSet_4729" ]

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"}