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PO_1000885228264105433150681 | 1000885228264105433150681782404049335119838428100810829230763391012461323150595656199514551996478570554199391518400602185111198338418297075111808951030667 | 2025-04-29T18:01:46 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -47.241491 | [
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PO_1000860878174961854154138 | 1000860878174961854154138105477741831112876087217374061366064221959951913946373847183003453870029880866827419227628695165948964625445058453552567872146637 | 2025-04-29T18:01:48 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -51.133089 | [
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[
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PO_1000869873205769805254733 | 10008698732057698052547337082954617474235948413693738689701377232167038399689971028755476984512859484991134306440184821713415759013011951621148898049674837 | 2025-04-29T18:13:44 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -38.006798 | [
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PO_1000862627233006344250189 | 10008626272330063442501890577056463144139962486898271215563497310101014907495156535100685679529102439709929602712375798126924147578179973213908363478431070 | 2025-04-29T18:13:48 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -31.422386 | [
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[
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[
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true
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PO_1000832222641097340051046 | 10008322226410973400510461940074912447216894758551634867287807704708191128127885663125227433369402610652694567845773248134920343723299017150000491293576156 | 2025-04-29T18:04:32 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -22.599026 | [
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[
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[
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PO_1000845834680780602064300 | 1000845834680780602064300296975619577299597681076491113517984489775358736366888481001771613405714555747240257405537832709091527338918807870135696892759960 | 2025-04-29T18:04:37 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -10.239061 | [
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PO_1000810989595033609881087 | 10008109895950336098810877081766534962272376776533198949869966788685020218214938116559636593348297606304135893101865606132010824039666161504789129693595157 | 2025-04-29T17:44:37 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -65.70078 | [
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[
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5.5864... | [
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true,
true
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PO_1000858399310975746436814 | 10008583993109757464368140484031384100529958758219565540188497081069501302546787762946045517977858723789513712482789575640999089987143599620585964517325896 | 2025-04-29T17:44:34 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -32.45902 | [
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[
5.951336865... | [
true,
true,
true
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0.75,
0.25
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69,
69,
35,
35,
35,
35,
35,
35
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] | data/MD/5213/MD_3922541186655096977965213.json | null | null | null | {"input": {"ENAUG": 503.852, "ENMAX": 270.33, "PREC": "high", "kpoints": [5, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3922541186655096977965213653457007065888712022614611188332469115774630141367437313269738307299366922199865801427727467471499405561360... |
PO_1000823581532625425727254 | 10008235815326254257272544665620519288644680819091139251221749240910037953612671821130332072764892751135882952193658110278173675810397031127005980967000629 | 2025-04-29T18:22:58 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -26.690041 | [
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[
2... | [
true,
true,
true
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0.1111111111111111,
0.2222222222222222
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46,
46,
35,
35,
35,
35,
35,
35
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1,
1
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] | [
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] | data/MD/3528/MD_3141650528768719518573528.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 459.93125, "PREC": "high", "kpoints": [10, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "314165052876871951857352880069654906428815150666547654062331809301624849971880145599588849718656818220987199551224777346765124170... |
PO_1000896878548333216632422 | 10008968785483332166324220957113273084203334906809073491292043321492490656821004097910792645245609566316423592790726983886734338136626683165249684041805058 | 2025-04-29T17:53:19 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -12.594449 | [
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0
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[
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] | false | null | null | null | null | null | 0.039158 | 0.020177 | null | CO_3119398599413357447865505 | 3119398599413357447865505803925901400500677910028846600056103136554035046672591967723265325764916576817857354117674733052569640301101572065668392737413430 | 7582702439917713533435110420011687406924594433302330688818531328900355290859470943990879892406343574584924070034457792863638678653135680041229969121531291 | [
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[
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] | [
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true
] | Ag2F2 | AgF | AB | [
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0.5,
0.5
] | [
47,
47,
9,
9
] | 4 | 2 | 3 | [
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1
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PO_1000811570782285573266833 | 10008115707822855732668337847417860316739051118593896964943369861169087321213562074367850890400006386642314706341765363631936681882707776800858969057509430 | 2025-04-29T18:52:06 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -39.191752 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.225775 | 0.136399 | null | CO_9129974378129954917909456 | 9129974378129954917909456776235907866781634485088831976314291416741567624130426818130049338947151762450558120632661802798072354727743949676008624495048081 | 2989411499289928985521559206410286213123399454377321352377048720851299082592205096102483685042705514639263666294477794945111053940681439131735664492640735 | [
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[
2... | [
true,
true,
true
] | Fe2Se4Sn2 | FeSe2Sn | A2BC | [
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0.5,
0.25
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26,
26,
50,
50,
34,
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34,
34
] | 8 | 3 | 3 | [
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1
] | [
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] | [
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] | data/MD/6880/MD_1264489906089550278296880.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [9, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12644899060895502782968804809375228277930075868323588563984474866377466245178688788834179354155510440840520851191397381191721249819... |
PO_1000868223185927795258858 | 10008682231859277952588581349215361391886792488661648541863721755114087449001018815805894520502127803016749666135554639583145473870191872017946941098513981 | 2025-04-29T18:43:12 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -86.807516 | [
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[
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[
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0.020... | [
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[
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] | false | null | null | null | null | null | 0.110813 | 0.072657 | null | CO_1289469816619898569371563 | 12894698166198985693715638112330158691711282770917900390926201382689074243489894089347246284683500285194768587842042104860682322976254908668288382569454036 | 9262426484054740501372298563816163392793465777148087733399774625493727495878135235154869654482313800720387911082101044001828590277770126646109225590645710 | [
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... | [
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true,
true
] | Ag14P10 | Ag7P5 | A7B5 | [
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15,
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15,
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15,
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] | 24 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/3301/MD_6300031665612665707343301.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 337.5, "PREC": "high", "kpoints": [6, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "63000316656126657073433015676761382616123497912891621107723383054490442358950004082045073797951388914047724515106045921884977174984847... |
PO_1000849426585443671746253 | 10008494265854436717462535076038318629460228834551749929409988025873583776427222107656208588073555999503221001191761870035158924615602501529414466552367266 | 2025-04-29T18:52:09 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -15.693837 | [
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[
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] | [
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[
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.008101 | 0.004939 | null | CO_1074050031365332225925595 | 10740500313653322259255954529882571590563869365979317588004807807476409140537360543798985010901277034436590496408965206370047014521204401401580061891549350 | 6893018976365747330127280465782483929199971623427502459063074254393738075763263074190130969444846270556078507948247833265128913241736169090092221659605873 | [
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[
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[
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[
0.0... | [
true,
true,
true
] | In2MgSe2 | In2MgSe2 | A2B2C | [
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] | [
0.4,
0.2,
0.4
] | [
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49,
49,
34,
34
] | 5 | 3 | 3 | [
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1,
1
] | [
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] | [
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PO_1000866670178324216692590 | 10008666701783242166925909151005029875698042095588723184280366390819769549170050907437276987708356926378332579877911642487578687740258359556056919219721606 | 2025-04-29T18:52:13 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -30.029444 | [
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[
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true
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81,
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PO_1000887619311471044755431 | 10008876193114710447554318934763957830850374362901121825715366881840639807600082999470371092731402411054186514844749922274755891317996623874768709954365441 | 2025-04-29T18:52:14 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -9.133795 | [
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true
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0.75
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81,
81,
81,
35
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PO_1000819533385381562980489 | 1000819533385381562980489569490449863724666098575670667475005098278882309936954435308522802918287263842247089776807620965271455239887787284312104320867425 | 2025-04-29T18:43:32 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -56.565494 | [
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[
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true,
true
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82,
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7,
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] | [
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PO_1000810960764885641742214 | 10008109607648856417422149326833568849817647017885028780143791072293471815857255872676962503612523640863413960744623137456293356774972453404710350713523745 | 2025-04-29T18:43:17 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -39.269745 | [
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[
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[
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[
0.0000057... | [
true,
true,
true
] | Bi2Ca2I10 | BiCaI5 | A5BC | [
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] | [
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] | data/MD/3210/MD_1160962391387831718233210.json | null | null | null | {"input": {"ENAUG": 420.852, "ENMAX": 333.2325, "PREC": "high", "kpoints": [9, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11609623913878317182332109389851537238572277217403775413606351996926706991668232536591641861336107654433915197992899510490092121149... |
PO_1000835432685797636376928 | 10008354326857976363769286531441053861621291265933578696107415703601384631170468006937775137437564399090152373361195688606245098170966898984365131810193346 | 2025-04-29T18:14:07 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -42.462956 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.023225 | 0.011485 | null | CO_9527101135456240548394528 | 9527101135456240548394528951000731765151538250612825611927844036854867390033411555273388400735297281029823617222493108368816660811697613871120420166081080 | 12430673300252529712164280917385749689254980090126145389041529233999337647067016360120700779339728920776181274374128925813809293370349510524399865377361210 | [
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[
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true,
true,
true
] | Co2P4Yb2 | CoP2Yb | A2BC | [
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0.5,
0.25
] | [
70,
70,
27,
27,
15,
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15,
15
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1
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] | [
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] | data/MD/7589/MD_4873918526157420034437589.json | null | null | null | {"input": {"ENAUG": 572.871, "ENMAX": 364.735, "PREC": "high", "kpoints": [7, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "487391852615742003443758984085838622055098140742917448592419847704201854039341505010636976480791110434091081344421071960226410324850... |
PO_1000803728392926198528499 | 10008037283929261985284998395186786694180934569198471834564087207597486083947448690701723462899225519416784390289830101061476252241392622569222959584772971 | 2025-04-29T18:14:09 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -55.503459 | [
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[
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[
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[
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],
[
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] | false | null | null | null | null | null | 0.058416 | 0.023474 | null | CO_2423412924424696144901050 | 2423412924424696144901050318533947426066485677257379870480263090761213920704110475752937606816546885756660970474650592601020008239794222730005119347812460 | 8741801737818082463033806901036284136760399225713587594325288796589698267429321406118417922425833163800951068896651865427278267469347829071481175720474539 | [
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[
0.0... | [
true,
true,
true
] | Cu6P4Sm2 | Cu3P2Sm | A3B2C | [
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] | [
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0.3333333333333333,
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62,
29,
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29,
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29,
29,
15,
15,
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] | 12 | 3 | 3 | [
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1
] | [
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] | [
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] | data/MD/9348/MD_4779219866480785746549348.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [9, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "4779219866480785746549348315335473974760964866394209518482202953981480034417435779073099472752827238446325219178028867089444153551... |
PO_1000857439639290305212083 | 1000857439639290305212083801837120935525031383093396274082654555109189438031974469428835751735337604595283969267831652173568665714560355145949782082087373 | 2025-04-29T18:14:10 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -47.009008 | [
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[
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[
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[
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0
],
[
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]
] | false | null | null | null | null | null | 0.038254 | 0.022149 | null | CO_9339872587935314482736012 | 9339872587935314482736012832130930147902481693894725874031232017015619119682122063051919076141136418251470717794484553302680705014248418353672450391116261 | 9847058688709113467595396705740922639338306120791195499342043870057375497321718819181240013874323392440568900414342269820730877151311595302629155335460535 | [
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] | [
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[
0.00305431... | [
true,
true,
true
] | Nd2P4Tl6 | NdP2Tl3 | A3B2C | [
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PO_1000810710411634388524127 | 10008107104116343885241275399721532022629218190419261806425608702827515533030972925056077845981874913178947681189935719882224266393235857481408849051193096 | 2025-04-29T18:14:14 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -62.977558 | [
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true
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PO_1000894381786835371621010 | 10008943817868353716210104317386676385630538805117540983060507028689829279592847335193011025304205380919365938149622708698399867816277013551880553176999135 | 2025-04-29T18:05:11 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -14.85576 | [
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true
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0.5
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79,
34,
34
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PO_1000809111524089232919364 | 1000809111524089232919364957396736097892789823330640364907184240829331727211184918233888536542729365225909626426758862749256662487903406411278331740213742 | 2025-04-29T18:23:09 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -73.724472 | [
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true
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PO_1000820321348459924129364 | 10008203213484599241293644072803889207681885782068272957132838327354485312727102594738447795945542569611652672807251152122353651438258441201784358195577747 | 2025-04-29T17:53:25 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -26.125516 | [
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... | [
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true,
true
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0.6,
0.2,
0.2
] | [
70,
42,
33,
33,
33
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1
] | [
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] | [
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PO_1000853159241289553818799 | 10008531592412895538187997219174892961821331725019504094140184220831254120744032557732663003973771811927460143040390479828501986876005811953468810520397822 | 2025-04-29T17:53:00 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -126.224852 | [
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[
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[
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0.1... | [
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[
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] | false | null | null | null | null | null | 0.87645 | 0.773064 | null | CO_9154648234761001971079823 | 9154648234761001971079823763855886952214618540385949316233450316902917484653157063771473896944917643239439745581557474792720809151936755628566446813854718 | 12497575815743813490054342778491354593191002058301628260340765230141087722837237971291601411184367354057925907588748728939852891871019457563798134967027272 | [
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[
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true,
true
] | Cr7N8 | Cr7N8 | A8B7 | [
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7,
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7,
7,
7
] | 15 | 2 | 3 | [
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1
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] | [
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] | data/MD/3510/MD_1186062265772414900653510.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [6, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11860622657724149006535100377314656695138943829569784742386549167056675574393752074741663019422889463222029542064113437179285439678017... |
PO_1000881666835111100563115 | 10008816668351111005631154017322164341632370394432321080813217397512635071254519862077522193219735748018980501546114593734611362814794449144334895862224427 | 2025-04-29T18:23:04 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -82.344425 | [
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[
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[
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[
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[
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true,
true
] | I6N4Rh6 | I3N2Rh3 | A3B3C2 | [
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45,
45,
53,
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53,
53,
53,
53,
7,
7,
7,
7
] | 16 | 3 | 3 | [
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1
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] | [
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] | data/MD/0861/MD_3805264899900039405840861.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [5, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "38052648999000394058408615277890948890836902398827651718866960703811608277536058754597370409825507939126928726050878536157045274056428... |
PO_1000839901443945208241566 | 10008399014439452082415665437555120586815645826185653868795284216033209718658197324325372989919459122298663681618983812788946681245155300943738720428039677 | 2025-04-29T17:44:59 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -24.592281 | [
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[
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[
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],
[
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] | false | null | null | null | null | null | 0.025017 | 0.018437 | null | CO_3256163699363534783666707 | 325616369936353478366670775433749501347455522671839286910696220688754112392668881064766917250974014297835852959060821203581018265618314858774179338772755 | 9736117085406791243295271824626755017610184157788626787831588389273012247980980612475684123233015646083671429023339745542605601231594376167760086543530429 | [
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[... | [
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true,
true
] | AgAs3Cr | AgAs3Cr | A3BC | [
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0.6,
0.2
] | [
24,
47,
33,
33,
33
] | 5 | 3 | 3 | [
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1
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PO_1000815306582375427798665 | 10008153065823754277986653701106590586492989896756416105267231155452251674818961853238194745008741386189616540046431265491717609042553756073075585326598470 | 2025-04-29T18:58:21 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -10.309531 | [
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true
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20,
20
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PO_1000876891156294175868315 | 10008768911562941758683152635539185396132576607329009322780462341518212788545412268774893968365194887815042734777415665215586719352293785502202785186069157 | 2025-04-29T18:58:08 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -31.737839 | [
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[
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true
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PO_1000847467316485024415808 | 10008474673164850244158083734334908818857733901432125185400456528095081860026867299496829492645580826325489440507158594758719767032556646858045276701542357 | 2025-04-29T19:05:59 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -68.273728 | [
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[
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] | false | null | null | null | null | null | 0.01652 | 0.010036 | null | CO_1096723104959428755282180 | 1096723104959428755282180719759304466642302953151469692504046748183631900910840850603340318261658789036344577075726298812079815632297716222020084870227191 | 7008539654829306230754624518005936869129751426251624525209905983439865158372707403944646629895047784741403770857379899699734200853338029117212790066529766 | [
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[
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true,
true
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15
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] | [
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] | data/MD/6005/MD_1216432250692935020786005.json | null | null | null | {"input": {"ENAUG": 703.443, "ENMAX": 459.93125, "PREC": "high", "kpoints": [6, 10, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "121643225069293502078600584370208445254016907291429068607499385169995029182459191944940261266743100932043783497633895140339650387... |
PO_1000829725042099785138320 | 10008297250420997851383204731408807911281015587941726176518495017722518193872596195142047920100372827804233430272779264431016040374713175049829779470859721 | 2025-04-29T18:30:40 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -13.059408 | [
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[
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] | [
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true,
true
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0.5,
0.25,
0.25
] | [
44,
53,
35,
35
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1,
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1
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] | [
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] | data/MD/2537/MD_7638352089239947297912537.json | null | null | null | {"input": {"ENAUG": 503.852, "ENMAX": 288.03625, "PREC": "high", "kpoints": [3, 13, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "763835208923994729791253779291791137455422135565226296508929160188961351947964456413565024692742815346444419394351614316771330554... |
PO_1000810100784061261811891 | 10008101007840612618118917873028291783801921304025216890113324951750060153416210122639371886015026079648442295182650591992483089419246673664088119652791482 | 2025-04-29T17:43:14 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -21.313259 | [
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[
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] | false | null | null | null | null | null | 0.008713 | 0.007642 | null | CO_2502545151659112939924428 | 2502545151659112939924428610889636980664743619274058897728623196873502590996080389923391833721205293899792539278550922296310938304234719192042311203369946 | 4426562274620865576256255305791643561701061592177702568301223647503442988753932966517264012360219422789330658991452224398338433602704886139957747132782352 | [
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] | [
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true,
true
] | In2N2 | InN | AB | [
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0.5,
0.5
] | [
49,
49,
7,
7
] | 4 | 2 | 3 | [
1,
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1
] | [
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] | [
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] | data/MD/9197/MD_1007211010393377996129197.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [8, 12, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1007211010393377996129197183015143510177620728875193567584922520019271692073608543196280675871720726999805729114094207500522158496666... |
PO_1000823748305320615482034 | 10008237483053206154820345156834487333740849270289423486459417544559213902932786688963321070026604641445918717733467914673972479724973378611324309313714546 | 2025-04-29T17:43:13 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -37.152397 | [
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[
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] | false | null | null | null | null | null | 0.019476 | 0.010735 | null | CO_1269296173989061869474974 | 12692961739890618694749749792653544060530657183673392656902984899693913856271970015704259777134641483323733310042342817194459344754627889698908085960468730 | 6981756284012562927766743047866476947135716278189431067783741705498677247410010681202118373821120637148668849776558176274967039980995025568054667799990601 | [
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[
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... | [
true,
true,
true
] | Cl6Ho2 | Cl3Ho | A3B | [
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0.25
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17,
17,
17,
17,
17,
17
] | 8 | 2 | 3 | [
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] | [
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] | [
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] | data/MD/3271/MD_4297235317502317914813271.json | null | null | null | {"input": {"ENAUG": 356.192, "ENMAX": 350.0, "PREC": "high", "kpoints": [4, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "42972353175023179148132712801553984447110065134726817005323675209354655359257376064125529932847427005572053507866480961884080518262607... |
PO_1000877018774423009805631 | 10008770187744230098056311743645927836648500314342379962698464493086644439391496790910114689328738244231847602959746793332351008376332200738319128814430921 | 2025-04-29T18:36:40 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -39.549528 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.017628 | 0.010206 | null | CO_1157997695527339104936011 | 11579976955273391049360111385587466587390613469016644407575993033582666777209905683794452794352651573081190745351205626234586691579242002464209516139191607 | 7091028613759180961031404160093732698282683347614141830348588963274749447453933002826247426706689003359636145979155755565800022570013402846734692892303649 | [
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[
2.... | [
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true,
true
] | Cl4I4Zr2 | Cl2I2Zr | A2B2C | [
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] | 10 | 3 | 3 | [
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] | data/MD/0200/MD_1029483912638857604340200.json | null | null | null | {"input": {"ENAUG": 370.139, "ENMAX": 350.0, "PREC": "high", "kpoints": [4, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10294839126388576043402006651489732613775523835909300589506707015916555503174445698334479632196487310814993807656497842183166968712880... |
PO_1000873955794960955749389 | 1000873955794960955749389328840487305517213765749867246458581576964087595693523932980799498291676768848555129804347534949100335072800497870295209563618643 | 2025-04-29T18:36:34 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -44.00734 | [
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[
1e-8,
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] | false | null | null | null | null | null | 0.091656 | 0.06066 | null | CO_8946460548822666347240603 | 8946460548822666347240603915984091807921059064378464669496976440772491670012263165558829010355782657064680551580335315048347380918026605594340003125670136 | 4148798405328909758134617461446938447716639510364750836927979556228612703450389005634246606779645583558111870258705622836741159829294857616979821424667786 | [
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17.47801197
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[
... | [
true,
true,
true
] | Cl2F6Ge2 | ClF3Ge | A3BC | [
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0.2,
0.6,
0.2
] | [
32,
32,
17,
17,
9,
9,
9,
9,
9,
9
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1,
1,
1
] | [
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] | [
"alexandria_id:agm2000088226"
] | data/MD/1671/MD_2734474053304275093231671.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [3, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "27344740533042750932316715660693319852478668820562800474484883632829677300836802603467622696145588332920839750898976407160164031194616... |
PO_1000835161937239646057509 | 10008351619372396460575098406751702386674492055338361348867209562245499401165850384758186534439843588688685455243776368506775981169396890825349942581919519 | 2025-04-29T18:37:27 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -18.157407 | [
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[
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[
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[
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[
1e-8,
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] | false | null | null | null | null | null | 0.014776 | 0.005866 | null | CO_4248418202197697017181318 | 4248418202197697017181318943227283348624922102094182470474012963651088761229477927998571969012720718213135567219872646065707091038680136745647677489000020 | 9284825845666807210088649919668774104814548594930516995348363268313358123165173190447847579140281356303294144601739842722326683154021320034457985087854393 | [
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[
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[
5.... | [
true,
true,
true
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"Hg",
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0.2222222222222222,
0.3333333333333333,
0.4444444444444444
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47,
80,
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80,
52,
52,
52,
52
] | 9 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0681/MD_1197377612656803034340681.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11973776126568030343406812491246031466388308913541037518400965065727034359366043793566287849791555685226398061781896815121471114958... |
PO_1000812747785512272256985 | 10008127477855122722569855104472354773021711143774608749764773476485085956179920234622907523156062367111825586997003661016643300817802124009298760067015020 | 2025-04-29T19:14:55 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -47.674265 | [
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[
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[
-0.0112... | [
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[
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[
0,
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[
7... | [
true,
true,
true
] | Cl6Re2S2 | Cl3ReS | A3BC | [
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0.6,
0.2,
0.2
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75,
75,
16,
16,
17,
17,
17,
17,
17,
17
] | 10 | 3 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/3893/MD_1211636676735288230293893.json | null | null | null | {"input": {"ENAUG": 370.28, "ENMAX": 350.0, "PREC": "high", "kpoints": [3, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "121163667673528823029389363752389617939434590972391185227170069962443546333872853834047845034656016391347535166310786085030156933154330... |
PO_1000870814598429980984724 | 10008708145984299809847243847227833398872691912732674167632673047597415571988915215454570587653412976813102754199848498017972772806239081463047635432138585 | 2025-04-29T18:07:01 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -28.078027 | [
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[
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[
0.09551785,
-0.0748071... | [
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[
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[
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0.57718623,
0.87271765
]
] | false | null | null | null | null | null | 0.40782 | 0.27086 | null | CO_8437505294638117772472298 | 8437505294638117772472298901689967768811195763678937757849527758325002634986337753110306485916510741264750393082382235228918427294121189092199234426728512 | 10679160137964819499153514560375499170560190214830262284443893409466790484940248944452783251510773214787110088361110574215479431028302392939000435301722939 | [
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[
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] | [
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[
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[
... | [
true,
true,
true
] | Bi2Cu6 | BiCu3 | A3B | [
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] | [
0.25,
0.75
] | [
29,
29,
29,
29,
29,
29,
83,
83
] | 8 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/0094/MD_4092258851414643382220094.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [3, 13, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "409225885141464338222009461501967214072853365194648384154093255345534662545775600464740965223631235212132615575618307134560248060... |
PO_1000868623276961111994254 | 10008686232769611119942542034012339107407434258772441198723668386056416830616316730509175999846661709433539586233563039456273005012611465668488622714712901 | 2025-04-29T19:15:15 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -26.372931 | [
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[
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[
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[
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] | [
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[
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],
[
-0.04092421,
0.0910049,
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]
] | false | null | null | null | null | null | 0.005295 | 0.003941 | null | CO_1054036213345233792163902 | 10540362133452337921639028315602519557102610824605824415881952251034683481832048256725447802578729420907469432522832146494457308252892170463327519032500613 | 4147974179685098226424529399027284734928240756978460759956038308859830142386241770957199651754924420891236112406199863322045233448412682562542932813019289 | [
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[
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] | [
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[
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[... | [
true,
true,
true
] | As3CdRe | As3CdRe | A3BC | [
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] | [
0.6,
0.2,
0.2
] | [
48,
75,
33,
33,
33
] | 5 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1079/MD_5788675425548011997541079.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 342.9275, "PREC": "high", "kpoints": [12, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5788675425548011997541079396121673402501013773328228818581980440114582245368871856769547260315113620422199914477392234484123543412... |
PO_1000824657958290193228925 | 10008246579582901932289257788022477544124479953284581455630282422687680068522016462809411217533821280887687548480481928411579827266170685767082486719494177 | 2025-04-29T17:45:43 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -36.762214 | [
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[
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0
],
[
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... | [
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0
],
[
0.09865704,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.076707 | 0.047268 | null | CO_3792845266900795099060672 | 3792845266900795099060672035090355647005283668438877637180148875582672745414395615291690829323364720424564643971356275209393704236304251428984683144609288 | 4207696697557156580871374177106526494667435463563844592956133016215029599483321599354350690399446625988125439899298162020333623215923180440429273914884064 | [
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[
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] | [
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[
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[
... | [
true,
true,
true
] | Br6Li4Tl2 | Br3Li2Tl | A3B2C | [
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"Li",
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] | [
0.5,
0.3333333333333333,
0.16666666666666666
] | [
3,
3,
3,
3,
81,
81,
35,
35,
35,
35,
35,
35
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm2000097848"
] | data/MD/5818/MD_1013934000644779081775818.json | null | null | null | {"input": {"ENAUG": 503.852, "ENMAX": 339.56125, "PREC": "high", "kpoints": [13, 2, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "101393400064477908177581804458506794010533304370985863035842567919524142719207515782943975706252081884069635222658093770624643156... |
PO_1000841461906183825293986 | 10008414619061838252939860174079983835402121486891647357349361867490325131288328868172276821821682785425781004714884747564163311013959036034025170026795369 | 2025-04-29T18:07:02 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -15.887223 | [
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0
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[
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[
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0
],
[
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]
] | [
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0,
0
],
[
0,
0.13530933,
0
],
[
0,
0,
-0.0350173
]
] | false | null | null | null | null | null | 0.040938 | 0.021314 | null | CO_1264162246231847440430360 | 12641622462318474404303609629881432435858321820868914891938565408765059105876910507036891891637129633056124826161392046492014105416024105182264318296860790 | 8422308206259909372652884604015861815401775222438451423494421453059020414486076457912954698699638883430978265510028522641749176134746078068536665252043298 | [
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[
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0
],
[
0,
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15
]
] | [
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7.5
],
[
5.333299749110398,
4.373948258529217,
7.5
]... | [
true,
true,
true
] | B2I3 | B2I3 | A3B2 | [
"B",
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] | [
0.4,
0.6
] | [
53,
53,
53,
5,
5
] | 5 | 2 | 3 | [
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PO_1000863998531374732492378 | 1000863998531374732492378343814557641401672251599261509487784277566725446620454559045668853408715039307080385491759015020718191335161596123782452271270875 | 2025-04-29T18:24:57 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -129.100243 | [
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true
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PO_1000834689649901496149093 | 10008346896499014961490931209080576633723685621985552877909783323206820544777268992441585395037871095119124484266299877337623667627336321895943591965391589 | 2025-04-29T18:36:47 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -17.158099 | [
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[
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... | [
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true,
true
] | Ac5Cd | Ac5Cd | A5B | [
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0.8333333333333334,
0.16666666666666666
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89,
89,
89,
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48
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] | data/MD/1297/MD_3674550696170022036161297.json | null | null | null | {"input": {"ENAUG": 543.281, "ENMAX": 342.9275, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "36745506961700220361612979259109810554547684748309719073370966828388076536058133219821019274130194021413354649649663602841905388647... |
PO_1000876728422658580413979 | 10008767284226585804139799495771602556776307363396845000100873218485006493551925000930543808538191195871864662504750727117992168080605080441909885774187668 | 2025-04-29T19:15:23 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -6.940929 | [
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[
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[
0,
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] | [
true,
true,
true
] | H2Rb2 | HRb | AB | [
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0.5,
0.5
] | [
1,
1,
37,
37
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PO_1000884871650238949000021 | 10008848716502389490000214642294578414277583153519755217680190757419041967107401259958981649762807848334588974287860447919764894047849128136290516031456395 | 2025-04-29T19:15:24 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -19.575366 | [
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[
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[
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[
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[
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true,
true,
true
] | H4Tl4 | HTl | AB | [
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] | [
0.5,
0.5
] | [
1,
1,
1,
1,
81,
81,
81,
81
] | 8 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/7710/MD_5019630651205704971167710.json | null | null | null | {"input": {"ENAUG": 400.0, "ENMAX": 312.5, "PREC": "high", "kpoints": [11, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "501963065120570497116771047117221516758364826684399876701165994628636017323756169966246947791148463001024355140968306623880399365517672... |
PO_1000891111068817084431212 | 10008911110688170844312126401972716410079371749270823249424193566376202202881613668782714346993732987663714376350292300719575704630787365547030546278433123 | 2025-04-29T18:06:53 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -35.725512 | [
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[
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... | [
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[
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[
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] | false | null | null | null | null | null | 0.027757 | 0.015988 | null | CO_1040628596032767989618091 | 10406285960327679896180913900318855494421911780497076188439795638464340437432629471314884489558407162492164410935104437425864227545783354794282544763501606 | 10191541978835686549509374028592886376813582177774606611378814949640035438869183298640892810057031652286545256599380745204726547579694027156626539233735891 | [
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[
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... | [
true,
true,
true
] | F6Ir2 | F3Ir | A3B | [
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] | [
0.75,
0.25
] | [
77,
77,
9,
9,
9,
9,
9,
9
] | 8 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/5931/MD_1005223342315595658355931.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [7, 12, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1005223342315595658355931956069386186290571278537923765825788268638067532440486897504075311171840856137631516747727848665448431662169... |
PO_1000821000369872261408555 | 10008210003698722614085550475467023178508399451826903337642718199602488355723500610447427145979424414336326103244811359853954004043907490057877443626512038 | 2025-04-29T18:29:38 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -41.598484 | [
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[
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[
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],
[
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]
] | false | null | null | null | null | null | 0.142443 | 0.121816 | null | CO_7723035623446289293086444 | 7723035623446289293086444324750242188868608981574155564245595304572903815715212664431328003225854472164039688847857261820379744421900578315050267607235621 | 2587250576631004442080515096176333226730225637263369701224423179441521308573860217095292083106476740312683843312575735132051884715996936907463197780672844 | [
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] | [
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[
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[
... | [
true,
true,
true
] | Ag2Rh2Se6 | AgRhSe3 | A3BC | [
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] | [
0.2,
0.2,
0.6
] | [
47,
47,
45,
45,
34,
34,
34,
34,
34,
34
] | 10 | 3 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/9258/MD_9562775570468173603709258.json | null | null | null | {"input": {"ENAUG": 483.778, "ENMAX": 339.3375, "PREC": "high", "kpoints": [5, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "95627755704681736037092582155296093248262123306961734427700663889075381169753420504577450108503576532420905040836967700712643149901... |
PO_1000897503574668943150805 | 10008975035746689431508050940708083478705096295102611107008444800735973821626323786338273068709409873348405384337785101506817951790415497427739426661921058 | 2025-04-29T17:46:00 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -41.743301 | [
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[
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[
0.00597255,
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0.00... | [
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0
],
[
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0
],
[
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]
] | false | null | null | null | null | null | 0.025803 | 0.014908 | null | CO_9164553820560747235444323 | 9164553820560747235444323552455981346742641051115770761198847128924448032679903430844009601845761482472208802027940696050422931099400039619214411040345444 | 11231088959819811842434446973186130194311154805201603313870589282133709429280124526486098829788114022136753835944964772145639828971602718070977904282909208 | [
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] | [
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[
... | [
true,
true,
true
] | As2I3V3 | As2I3V3 | A3B3C2 | [
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] | 8 | 3 | 3 | [
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] | [
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] | [
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PO_1000835928945199292462614 | 10008359289451992924626143433182444467547455697451256093927147260543149626051396332985889045604799973797211939491287619304359925469147068712516596763889402 | 2025-04-29T18:16:32 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -25.187181 | [
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[
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[
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] | data/MD/9554/MD_2050142713198118206779554.json | null | null | null | {"input": {"ENAUG": 443.063, "ENMAX": 278.33, "PREC": "high", "kpoints": [9, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2050142713198118206779554703476150038832513057153537114133971135594744872602987770666170163242929649857266714801078981336342381158565... |
PO_1000814275012667823934188 | 10008142750126678239341888012809009936599319335232816247633509253859013452674677559772883891968688267653573403656911771442134260544455659188920385441312863 | 2025-04-29T18:28:59 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -24.892741 | [
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[
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] | false | null | null | null | null | null | 0.076659 | 0.041533 | null | CO_6448185660803951834990550 | 6448185660803951834990550881441106780167168216955542109377803928289539276832518444938987810079130118340688376426000889886159988481759741771653376284211764 | 8953927412120847209776489550146699503095571502329371126526937106847994405123085918617907164295301902433709098870725362801396942359800401969455087665302855 | [
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[
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0.25
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47,
47,
47,
47,
47,
47,
8,
8
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1
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] | data/MD/1551/MD_7161618208820831524551551.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [8, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "71616182088208315245515513165949284677370255560159074295939025448268606039235420859134429636749712443884162135399880065228413780890828... |
PO_1000874496824925121873781 | 1000874496824925121873781818007568897670721681356705111158602128908235400095715252159622764976527818876774345121521964155395699711592451176487520579460365 | 2025-04-29T19:02:23 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -36.440613 | [
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[
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[
0.0022381... | [
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[
0,
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0
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[
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] | false | null | null | null | null | null | 0.024948 | 0.013515 | null | CO_5177453808310053937417157 | 5177453808310053937417157943114002053299623877046827958637407758415368436175136945125117489948850063905791816339730941006123159913671464209321349534526463 | 10579339827087428430991499168711479675602690268269936221119247063519360908219578152613472300557259593766864217896030126587200389373628139639456229708535445 | [
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[
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18.6947634
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[
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true,
true,
true
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0.6875
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79,
79,
79,
79,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
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1
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] | data/MD/2941/MD_1162228548468488550262941.json | null | null | null | {"input": {"ENAUG": 356.67, "ENMAX": 350.0, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "116222854846848855026294115210652343207664085557635200680044737453524434506547533857242201617983048250025962432019706203928091886844804... |
PO_1000880637669081597022295 | 10008806376690815970222956881423878749841046355286440732930182846638489935905697851114962344551293394652188568879669856499359470788382539269721948134433144 | 2025-04-29T18:20:13 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -41.457413 | [
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[
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[
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0
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0
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[
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0,
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] | false | null | null | null | null | null | 0.071329 | 0.027913 | null | CO_1005029164279738932051991 | 10050291642797389320519911558509595503832892026237882329682299894042496213409289588249310695317212407487967156067437073190889850822309726823876978680962280 | 4912369472740221788745541867051309781291761927400298119802668690054318066688041441635867680091695330188821172484622582348338078048363618816288217510396170 | [
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[
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true,
true,
true
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17,
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17,
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17,
17,
9,
9,
9,
9,
9,
9
] | 16 | 3 | 3 | [
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1
] | [
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] | [
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] | data/MD/8508/MD_7167172047197861277398508.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [10, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "7167172047197861277398508482172061311834754094759401443781204047128419496746483882364575338903821078612784841523668507453774981418492... |
PO_1000892244759263878585327 | 10008922447592638785853279187254500768532380223635438541056626532810149785728097585233995892619641963596325860338097046493494112584915006571272696326500193 | 2025-04-29T19:08:03 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -16.490474 | [
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0
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[
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0,
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] | false | null | null | null | null | null | 0.056259 | 0.040389 | null | CO_2235946602649584635062671 | 2235946602649584635062671106303128095930258560273184252451826791776681081119322728352646649734960815732418726140897421752428634953999867412580498062291632 | 2792062134395137903144861673905047803733428940857909627657225272869895836371459479008154269261995420931329604004002098729287752031215646507186420386247133 | [
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15
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[
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... | [
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true,
true
] | Cl2Se2Tl2 | ClSeTl | ABC | [
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0.3333333333333333,
0.3333333333333333,
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81,
81,
34,
34,
17,
17
] | 6 | 3 | 3 | [
1,
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1
] | [
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] | [
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] | data/MD/2739/MD_2109706056017471870812739.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 350.0, "PREC": "high", "kpoints": [7, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "21097060560174718708127397159565017473211341841266383635006672866766682655820585169061205475859608159976714689146953656275283231634381... |
PO_1000803917306789941043014 | 10008039173067899410430141529609606130294420434845222811871589783157062016440882504039259101662140507685674578540272045256786637907056794557321092378519790 | 2025-04-29T18:21:27 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -17.507557 | [
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[
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0
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[
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... | [
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0
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[
4e-8,
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0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.924661 | 0.693496 | null | CO_1339187386038182430642815 | 13391873860381824306428156904189878782295063177035777514301394507496055048812206582462754426861915899264201292316973527138562254108245723991281286371342197 | 5547511122936658993626700249944792247355159820130031147234135613495574253758661102292979070383910787166476563588329424501705419799788586458803863168882858 | [
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... | [
true,
true,
true
] | Cd2Pd6 | CdPd3 | A3B | [
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0.25,
0.75
] | [
48,
48,
46,
46,
46,
46,
46,
46
] | 8 | 2 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/2501/MD_2248755535243314699602501.json | null | null | null | {"input": {"ENAUG": 456.106, "ENMAX": 342.9275, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "22487555352433146996025013904105125890106398820384003586985872245079328636211309210286258000306717477244327604295374600935351552934... |
PO_1000864688223367139955937 | 10008646882233671399559372551385740452891512608144072278731105734239807461540894962077760332768076091242920538134284766092957279206932416390142183104805587 | 2025-04-29T17:56:12 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -40.039891 | [
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[
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[
0,
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],
[
-0.11424315,
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[
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],
[
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] | false | null | null | null | null | null | 0.282149 | 0.15462 | null | CO_4834656141397298483647809 | 4834656141397298483647809020168654941864003328754794710300993327152356032217992416995161096096344167028794942285988571551837419675895994125889598269302416 | 12504161820084213637804530503816240108409878556926432011671226738031015284712522381247660625017315080617845398809462848605874813233640606514444681938993844 | [
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[
0... | [
true,
true,
true
] | P6Tl6 | PTl | AB | [
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] | [
0.5,
0.5
] | [
15,
15,
15,
15,
15,
15,
81,
81,
81,
81,
81,
81
] | 12 | 2 | 3 | [
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1
] | [
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] | [
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] | data/MD/6085/MD_8719561637283458591156085.json | null | null | null | {"input": {"ENAUG": 395.511, "ENMAX": 337.5, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "87195616372834585911560853993677438101756364643533384458871925892108016533322715805417345996845453963885014594301455136025308739204914... |
PO_1000898680597235874127669 | 10008986805972358741276690475890948060761742966063892502309101040637928356382475167064424848708654312361006471596870966851219985557551854257470193291169189 | 2025-04-29T18:59:11 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -58.929256 | [
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[
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[
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],
[
0.00743882,
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] | false | null | null | null | null | null | 0.044894 | 0.016838 | null | CO_5807117058527358708991974 | 5807117058527358708991974173129498388711604917523456715623386335609887822312635037725529493362262026227345724995474576361892130984978870298992517538037511 | 10765903180142938538781369878798641511649753869736770835336828317009006725810752500128040940113973262845122210590174057473923847758821525910844138060302164 | [
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] | [
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... | [
true,
true,
true
] | As7Cl10 | As7Cl10 | A10B7 | [
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17,
17,
17
] | 17 | 2 | 3 | [
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] | [
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] | data/MD/3800/MD_9655500148185624885643800.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 350.0, "PREC": "high", "kpoints": [5, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "96555001481856248856438001303159719315972292516721914716570483577364893373116717719467238311291418535555683471896549963656724802128985... |
PO_1000844500778803090120752 | 10008445007788030901207527743269449401010055214457230286195761411363197437571078494314905979775678190886758911513745820051335841831656794836869974964080015 | 2025-04-29T18:25:59 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -63.388483 | [
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[
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[
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[
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3.8462454761251363,
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true,
true,
true
] | O6Pb6 | OPb | AB | [
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0.5,
0.5
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82,
82,
82,
82,
82,
82,
8,
8,
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8,
8,
8
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1,
1,
1
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] | [
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] | data/MD/7680/MD_3662199656455876604797680.json | null | null | null | {"input": {"ENAUG": 605.392, "ENMAX": 500.0, "PREC": "high", "kpoints": [6, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "36621996564558766047976803202133523232050723404512155866094064335860247428941339584099731755948149659300353178787481148716347412796756... |
PO_1000824194497592556616151 | 10008241944975925566161519084837007159612470203522929843020365771098677419298236404203941822517052386881158562128698740930247261265125440256328289507194691 | 2025-04-29T18:08:18 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -62.088856 | [
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[
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[
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-0.0... | [
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[
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0
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[
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] | false | null | null | null | null | null | 0.053138 | 0.025692 | null | CO_5910949107934283902155072 | 5910949107934283902155072861796392788819939766258259694447605955998965299190881860076257544334070857127478709699075833493541988665332372934169034123283734 | 12226263815703669218863767952550047755717755742961824428808609776421752629665557134925221612516904106976207210558898553326422959298553216839004645432830526 | [
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[
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[
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[
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[
... | [
true,
true,
true
] | Au8Se12 | Au2Se3 | A3B2 | [
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0.4,
0.6
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79,
79,
79,
79,
79,
79,
79,
79,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34,
34
] | 20 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/5842/MD_4598354833830985998175842.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 287.435, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "459835483383098599817584209741990343482588781692584760515511532355228737086925477118374734387846150394013828962453408406683537159527... |
PO_1000865587570272050918440 | 10008655875702720509184401352238032895941344157450634995996666367201677356504363726103721601685570817283291151610724228831889217615574722763168931149977689 | 2025-04-29T18:50:57 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -26.254032 | [
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[
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[
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[
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0.01... | [
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[
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],
[
0,
0.25859433,
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]
] | false | null | null | null | null | null | 0.039651 | 0.033808 | null | CO_8216965365968162589074457 | 8216965365968162589074457745826196354780666836131755751776640080132432184393143536987721803649021389591452689379815357844832436822114377112763206197393571 | 8154659134528886527484886861497685105334695181935805527100387088937656162052002747849795136765343910817392893775306667802540456242959000000568487149045003 | [
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[
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0
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[
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21.92114365
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[
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[... | [
true,
true,
true
] | Br2Dy2Te2 | BrDyTe | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
52,
52,
35,
35,
66,
66
] | 6 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1404/MD_1707158043570482268531404.json | null | null | null | {"input": {"ENAUG": 503.852, "ENMAX": 270.33, "PREC": "high", "kpoints": [9, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1707158043570482268531404298501021923247620518606533715734332636861053399599494619941995446896310974488139273498300598587655905783152... |
PO_1000818713235494460352342 | 10008187132354944603523421576145096283347617180297058937447734834419868166939708516228245157694125501682262165936628778659389742297129877233205291475707449 | 2025-04-29T18:38:21 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -19.358319 | [
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[
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[
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[
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] | [
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0
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[
0,
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0
],
[
0,
0,
-2.37927873
]
] | false | null | null | null | null | null | 0.051687 | 0.028089 | null | CO_3956642669159575529182715 | 3956642669159575529182715279251126337791497248478499697511968277627422933135716594095490536747326353296460879247775055294042427908198216756258344309453219 | 7082731529105265582806918256569912906488744266338885977034077933904967314643099934835678468074584101507980513536225652247766946520920052855991867792730013 | [
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[
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0
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[
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20.63397118
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] | [
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[
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[
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[
2.3019684430196845,
1... | [
true,
true,
true
] | Ag4Au3 | Ag4Au3 | A4B3 | [
"Ag",
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] | [
0.5714285714285714,
0.42857142857142855
] | [
79,
79,
79,
47,
47,
47,
47
] | 7 | 2 | 3 | [
1,
1,
1
] | [
"alexandria_2d__file_alex_go_aae_002__id_agm2000114716__trajectory_0__frame_4"
] | [
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] | data/MD/3532/MD_1303093126753227345973532.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [9, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13030931267532273459735323363421949712781131181161931082710334803165789861724791646166858724090795537885130480684659092593450279164... |
PO_1000841783178360528763735 | 10008417831783605287637352616543981364538991879251269925958188218089565818518664972233581706445812155042720245362471395254024290968621461540422128213431409 | 2025-04-29T18:38:07 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -26.639023 | [
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0.00796748
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[
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],
[
0,
0.00429616,
-0.012696... | [
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[
0,
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0.02526237
],
[
0,
0.0252624,
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]
] | false | null | null | null | null | null | 0.013404 | 0.010364 | null | CO_1259711924083244675647746 | 12597119240832446756477464272964758694473253593319232662215620234907472818693030627916567140193827189658944485337047135496018877276391765585076952769928724 | 1251475658473195521826330452484888777073519697773973202589909849527292311574880466657387665970328523851442114680896564798371062007319171409087205010138433 | [
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[
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19.39168057
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] | [
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[
... | [
true,
true,
true
] | H6I6 | HI | AB | [
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] | [
0.5,
0.5
] | [
53,
53,
53,
53,
53,
53,
1,
1,
1,
1,
1,
1
] | 12 | 2 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4499/MD_1022597083109390270354499.json | null | null | null | {"input": {"ENAUG": 400.0, "ENMAX": 312.5, "PREC": "high", "kpoints": [3, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1022597083109390270354499338817286157814438525475486665142416535987652014611365307885716588492932596108775431270016163041545060648737307... |
PO_1000863772505729845013079 | 10008637725057298450130792638317326348116296438708680897649383564043970884847886491138749432194915678465596628090572791928819576507756113671813958743190201 | 2025-04-29T19:05:03 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -37.164982 | [
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[
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[
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0.01712327
],
[
0,
0.01605062,
0.01... | [
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[
0,
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0.00479892
],
[
0,
0.00479885,
-0.96348255
]
] | false | null | null | null | null | null | 0.023705 | 0.014386 | null | CO_6333906218640720482752170 | 633390621864072048275217008520290658189952824910925107174021179110925726135378251848487587714173682394825226772899408037294530449370775380131041008344943 | 9731992798706749398458112464694742892437455558547206974854420966719060613451451910204453819345838831205801706104754135533950077427751370499578354053079350 | [
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[
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[
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18.23180851
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] | [
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[
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7.70112357568827,
10.549448568380663
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[
1.02485... | [
true,
true,
true
] | Cd2Cl8Pb2 | CdCl4Pb | A4BC | [
"Cd",
"Cl",
"Pb"
] | [
0.16666666666666666,
0.6666666666666666,
0.16666666666666666
] | [
82,
82,
17,
17,
17,
17,
17,
17,
17,
17,
48,
48
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/1662/MD_9779693126042533738251662.json | null | null | null | {"input": {"ENAUG": 456.106, "ENMAX": 350.0, "PREC": "high", "kpoints": [9, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "97796931260425337382516629367780910821990909993226271610879181866315730582987193218909274574409739572830657752103269290149871635091928... |
PO_1000834733591919845460127 | 10008347335919198454601270903551698237990511858604278616235145328124665395957609406086576968264229798691314059604384216549365313512939786414673506576831422 | 2025-04-29T18:09:00 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -9.939193 | [
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0
],
[
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0
],
[
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]
] | [
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0
],
[
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0
],
[
0,
0,
-0.72805613
]
] | false | null | null | null | null | null | 0.367297 | 0.245487 | null | CO_3382583798875654776206101 | 3382583798875654776206101772643677566444642286051944597492294586313519778398904389101172796985073117566969146456886052297495852649188443517406070539107991 | 2792206207648509959273145170851963389074634074726008259755168960383321097607816666224610801703145093047142871494328933702459993445921454055953281697715691 | [
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[
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0
],
[
0,
0,
15
]
] | [
[
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3.2756330565025533,
7.5
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[
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1.8259269130763682,
7.5
],
[
5.973008347719242,
0.5760259751254787,
7.5
]
] | [
true,
true,
true
] | CuLiTe | CuLiTe | ABC | [
"Cu",
"Li",
"Te"
] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
3,
29,
52
] | 3 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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PO_1000892484263489610021678 | 10008924842634896100216786041163594311470135976242245857954679879245789895389177754476709820127499393763434712628057226163597998148016260797015223575512813 | 2025-04-29T18:21:36 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -153.541174 | [
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true
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[
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[
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true
] | Au4I9 | Au4I9 | A9B4 | [
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] | data/MD/8035/MD_4019148645144591523558035.json | null | null | null | {"input": {"ENAUG": 370.139, "ENMAX": 287.435, "PREC": "high", "kpoints": [3, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "401914864514459152355803559917770678859356992823117747425660500330939560056418443060498373624243928328456366246004204504309810209324... |
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[
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[
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] | F4Rh4S4 | FRhS | ABC | [
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] | data/MD/0617/MD_2112234048923511797670617.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [7, 6, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "21122340489235117976706174369686109078581634023393213200061957180338431126142523661204670489384834687731071968280432506054655547283833... |
PO_1000809378425698670455746 | 10008093784256986704557468131166206795239124680105684719977789597929209957490659754793861372912292260088035082722989495509625486679476022536756671891329277 | 2025-04-29T18:23:28 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -26.932509 | [
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[
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[... | [
true,
true,
true
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0.5454545454545454,
0.45454545454545453
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53,
53,
53,
53,
53,
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1,
1,
1,
1,
1
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1,
1,
1
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] | [
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] | data/MD/4159/MD_9616207852710876554324159.json | null | null | null | {"input": {"ENAUG": 400.0, "ENMAX": 312.5, "PREC": "high", "kpoints": [5, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "9616207852710876554324159257968696828224570174416207053515675572679829276693860399760726417300300762574886380812485670105011524815294968... |
PO_1000800546211631769295695 | 10008005462116317692956950567101327254241942835793920213572864868164583331448407342499060019090891654437031207212993571595716802264051853876673918454768094 | 2025-04-29T18:23:03 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -146.333517 | [
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[
0.68807386,
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[
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] | false | null | null | null | null | null | 0.802666 | 0.407529 | null | CO_3438149555583541979257127 | 3438149555583541979257127314406266840754713847547165121916788222916134873103543416493573545681292350632055302141667156351903169560700544269146067702688714 | 12820957305368165232447525083094448353892142612391331946537764646357362790095159496693059744857350686250205348366309044025691932268585085482442089982878330 | [
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... | [
true,
true,
true
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0.5,
0.5
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24,
24,
24,
24,
24,
24,
24,
24,
15,
15,
15,
15,
15,
15,
15,
15,
15,
15
] | 20 | 2 | 3 | [
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1
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] | [
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] | data/MD/4167/MD_1282497663492911310284167.json | null | null | null | {"input": {"ENAUG": 519.424, "ENMAX": 337.5, "PREC": "high", "kpoints": [7, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "12824976634929113102841672810281050475207681568853118733739986590592268048675552859120009743541456205405547532489032913718123231536439... |
PO_1000825366498622692506464 | 10008253664986226925064640670998510678456073958624887444236262816477732517758060536937052865213767487332327004600120714769079360620027623764972054779740797 | 2025-04-29T18:33:38 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -6.515255 | [
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[
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] | false | null | null | null | null | null | 0.03691 | 0.021711 | null | CO_3127818366985768464929658 | 312781836698576846492965806717352932766593257160105962521437027082982419748851585855694222174951739588427018667999866792819312081849178259620961529977845 | 4819437907206370966942356275272115105053451147513652942708578243576644550910162847287619055862419657013438129675293016491902010550428286507890221415970369 | [
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[
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[
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] | [
true,
true,
true
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0.25,
0.5,
0.25
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80,
80,
15,
35
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1
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] | data/MD/4978/MD_6751205411909370867824978.json | null | null | null | {"input": {"ENAUG": 503.852, "ENMAX": 337.5, "PREC": "high", "kpoints": [5, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "67512054119093708678249783691504716922364195888775449370920174213783162801935639515424582543112749845684386462498365493481167164173313... |
PO_1000877807916711075651688 | 10008778079167110756516883083072985203973655717017762219840579779831485500693307715135543098468365066257153477272184410841367624088285189161401667402039530 | 2025-04-29T18:33:38 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -51.804223 | [
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[
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[
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0
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[
0,
0,
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] | false | null | null | null | null | null | 0.022654 | 0.01579 | null | CO_1100531513812666980629838 | 11005315138126669806298388677838355222845997198590931315010757627801983623423258669263156668612933766535905442302166396564211489379826641199861434511835604 | 2861602771102991244809735667838578050047475495663389532767241474031948913156590730624549759699961139110384470104864977326365916871123613344543490284226765 | [
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[
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[
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3.404805001349386,
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[
... | [
true,
true,
true
] | K2Nb2Se6 | KNbSe3 | A3BC | [
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] | [
0.2,
0.2,
0.6
] | [
19,
19,
41,
41,
34,
34,
34,
34,
34,
34
] | 10 | 3 | 3 | [
1,
1,
1
] | [
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] | [
"alexandria_id:agm2000097824"
] | data/MD/5760/MD_2779824343655891896245760.json | null | null | null | {"input": {"ENAUG": 446.842, "ENMAX": 324.02, "PREC": "high", "kpoints": [4, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "2779824343655891896245760300830789924362211200009907411763760006338110545866103812485705696780479472869908499882562663504554918558799... |
PO_1000828186109859072763557 | 10008281861098590727635576542865724765559380180462172189543952765902841357664092445319977988035068985263873646523500813099031448213661845152078890634179324 | 2025-04-29T18:33:39 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -30.570522 | [
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[
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[
0.01896747,
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0
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[
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0.78349319,
0
],
[
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0,
2.87933944
]
] | false | null | null | null | null | null | 0.344344 | 0.139756 | null | CO_5031704219760365480434858 | 5031704219760365480434858091774577680254274797646791006344708251726855145092845177411771590374230468084851204743538607839043915282748526049105825673270288 | 2138583301188627027903190709505021712933777462118160423323111031518723789198105554597850449787028481248152023532397630705363342600770472438985048230341585 | [
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] | [
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... | [
true,
true,
true
] | N2Pd2Tl2 | NPdTl | ABC | [
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] | [
0.3333333333333333,
0.3333333333333333,
0.3333333333333333
] | [
81,
81,
46,
46,
7,
7
] | 6 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9501/MD_1824762918050934001099501.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [11, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1824762918050934001099501038578398211923249725889641530940867633368035723121459730116909245658954360374189390900135748115096313796212... |
PO_1000835866782014734749115 | 10008358667820147347491150654745258775526265566273219974065071407010148863104484274289134891138398768551897657812020860991830431067579707393464652826953380 | 2025-04-29T18:33:39 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -64.538615 | [
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[
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[
-0.00180847,
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[
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],
[
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] | false | null | null | null | null | null | 0.018773 | 0.008799 | null | CO_9461756665127662079806985 | 9461756665127662079806985746125724181179408021457079347917110036339569526318072027487592777747388313662142554733921724990496395868173677751219669091180987 | 7552444704334582193113482067082871405841659578780242631076791865073853718963278495661158187966783391917950603573624041136301273533301120522173088399239208 | [
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] | [
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[
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]... | [
true,
true,
true
] | N6Pd2Tl4 | N3PdTl2 | A3B2C | [
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] | [
0.5,
0.16666666666666666,
0.3333333333333333
] | [
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81,
81,
81,
46,
46,
7,
7,
7,
7,
7,
7
] | 12 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/4240/MD_9065031163265456834424240.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [5, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "90650311632654568344242401621324112093359153853934087342016954100955207966634587489871636510760426833455410934431329661820725031051553... |
PO_1000810377791444048191815 | 10008103777914440481918154616137730811492572398694787740929263990250243076958077155689498783422165654394058687165914584016026175465864190888179705640687694 | 2025-04-29T17:43:35 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -66.299053 | [
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0
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[
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[
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[
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],
[
0.12899165,
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... | [
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0
],
[
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1.44230684,
0
],
[
0,
0,
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]
] | false | null | null | null | null | null | 0.185847 | 0.111467 | null | CO_5057287200613652576079782 | 5057287200613652576079782564208772378698081161723931846194511469263304324679366236805659069881887713097432772016745228139132409490938079079192617445429689 | 9558205592218046863238224427750296207208807746261851900943726904798691192302790483372158129903675895470344890082911713040283426647100986708068320179199986 | [
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[
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[
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21.42395945
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] | [
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[
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11.942642012155403... | [
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true,
true
] | O8S2Sn | O8S2Sn | A8B2C | [
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] | [
0.7272727272727273,
0.18181818181818182,
0.09090909090909091
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50,
16,
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8,
8,
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8,
8,
8
] | 11 | 3 | 3 | [
1,
1,
1
] | [
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PO_1000842230877742493128843 | 10008422308777424931288431818081200949045907353882435004557637235262887740007665369527581936227474825981432216322958146226679845511417486582208255550133728 | 2025-04-29T18:33:47 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -20.07493 | [
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[
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true,
true
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0.3333333333333333,
0.3333333333333333
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PO_1000846583202308395348873 | 10008465832023083953488733248832683348823159128412988501777030392121810088491682825040155239413214992069855584843747911528734517426247010772029607850586827 | 2025-04-29T17:53:29 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -44.103082 | [
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[
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[
1.9... | [
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true,
true
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0.4
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29,
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15,
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15
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] | [
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] | data/MD/0501/MD_9614328600114740104720501.json | null | null | null | {"input": {"ENAUG": 758.233, "ENMAX": 460.75625, "PREC": "high", "kpoints": [11, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "961432860011474010472050108688793396083870095257021860772284217217616870922792154185260577107376812419266538163594013290602181802... |
PO_1000860990037765406268913 | 10008609900377654062689138249432632943369761540130964071371348963051448012246355634318136448045037232271627830907451635247895017776086639436148951916706603 | 2025-04-29T17:53:30 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -25.508074 | [
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[
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[
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[
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true
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] | data/MD/3127/MD_3308030999067764604463127.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 339.56125, "PREC": "high", "kpoints": [8, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "3308030999067764604463127049435064415380253910609940767479697923398829266361593157501359143798256364109622155185624010603087766587... |
PO_1000876312918943941527706 | 10008763129189439415277068615629569023692902923306867633942384805020666760480230282802129769461656907240344109830104970041483975936960952539102762243024517 | 2025-04-29T17:55:26 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -60.549359 | [
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[
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[
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[
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[
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true,
true
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17,
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] | data/MD/3101/MD_6925762504423497684493101.json | null | null | null | {"input": {"ENAUG": 569.085, "ENMAX": 350.0, "PREC": "high", "kpoints": [2, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "69257625044234976844931015355597346222851389770669125409904559865944212822430905342878995219681537218479825000675186426958789616700528... |
PO_1000861436126545973041884 | 10008614361265459730418845788140127089276928052132974046467901356043096075265471703750782690346219678944547069310742000276121046115235577379725208770333426 | 2025-04-29T17:43:39 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -39.025845 | [
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[
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[
0.08... | [
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[
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[
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] | false | null | null | null | null | null | 0.369873 | 0.208588 | null | CO_5722035978773517871490615 | 5722035978773517871490615367199233738494666818914370496199483529822514754086287099047499929739469051167442631951328541882153636140414277302146883875091023 | 746921426345482542621186213691152241958662284161404221459545899296662665928425503702531989980827807819318515992106536802874956237059371345164415039591168 | [
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[
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6.039280... | [
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true,
true
] | Ga2Sm2Te6 | GaSmTe3 | A3BC | [
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0.6
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62,
31,
31,
52,
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52,
52,
52,
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] | 10 | 3 | 3 | [
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] | [
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] | data/MD/1776/MD_1188423944460067430621776.json | null | null | null | {"input": {"ENAUG": 490.69, "ENMAX": 353.37125, "PREC": "high", "kpoints": [3, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11884239444600674306217767139548754230089188103012879955381353876871193887909069211402596372785038450104137139594669205117105647077... |
PO_1000819868685804962112368 | 10008198686858049621123688612984277694637797736389590613606680032074106295651909966211186304528756311059029176983431955506159653777418343006083621906803062 | 2025-04-29T17:53:34 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -6.776328 | [
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[
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[
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[
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] | false | null | null | null | null | null | 0.157678 | 0.056858 | null | CO_5956551641890610235397818 | 5956551641890610235397818516697237556561703693074349477870145472219508275404273722531106385591065135504610775843213978808120760099706962846852193215314395 | 11536678175664818312816502300024478159808997030791702349270354052375926443443945208681973391956590323914480961407363428260285003076231717359294283897097760 | [
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[
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1.5193... | [
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true,
true
] | Hg11Na3 | Hg11Na3 | A11B3 | [
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] | [
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] | [
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] | data/MD/0421/MD_8457691138284540847040421.json | null | null | null | {"input": {"ENAUG": 368.056, "ENMAX": 324.45125, "PREC": "high", "kpoints": [4, 4, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "8457691138284540847040421883738044539961125958409049310713579425807687487069624490736691424578570147187332353169695121178190013295... |
PO_1000816919211096908106242 | 10008169192110969081062429078239879820898507091224639061531959378637478090566700738247815323511144739108243213106336898443300783279078332215983562628614189 | 2025-04-29T18:21:33 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -23.310856 | [
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[
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[
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true,
true
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] | data/MD/4932/MD_1177685818006459806874932.json | null | null | null | {"input": {"ENAUG": 627.112, "ENMAX": 500.0, "PREC": "high", "kpoints": [11, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1177685818006459806874932599304349472363372860832620102704237353224423160672536233912847592888761798169369831665231741671870538261439... |
PO_1000818809396189879220158 | 100081880939618987922015834641453180918454888362018890670673942289682943928791183335789888046771411942942063686151165840659081365976397001624006476777153 | 2025-04-29T17:53:42 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -5.793693 | [
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[
5.7779... | [
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true,
true
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0.6666666666666666
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53,
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53,
53
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PO_1000829303598251985693541 | 10008293035982519856935413434875371887473024532012299558616155345637042836528768587472356913519364383139635023551795482361954506752200660690357073295783134 | 2025-04-29T17:53:18 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -27.118466 | [
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[
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] | false | null | null | null | null | null | 0.005353 | 0.002582 | null | CO_8350868277332876269964833 | 8350868277332876269964833974600986214519698111415024900700485238676664086702567760784442456998043272234051031657703521792143208751792352418110569431636223 | 2224586906561710760802031583855694363348006126072289913901904093964306346527920221397433547915044552451506177646084739891654985930355098967815800605417355 | [
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19.57450835
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true,
true
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47,
34,
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34
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] | [
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] | data/MD/1895/MD_1272191421806873503201895.json | null | null | null | {"input": {"ENAUG": 578.342, "ENMAX": 366.5475, "PREC": "high", "kpoints": [6, 10, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "1272191421806873503201895159564771863387580755457727417342628866217890186148536945113485238100047538227832502062016937862022663892... |
PO_1000881237754262785491144 | 10008812377542627854911443698519184989529849270282085533517894225201090818705536747404377069395845532694367480412548720250107955113816967045882520474655041 | 2025-04-29T17:53:14 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -44.754736 | [
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[
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[
0.0... | [
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[
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[
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[
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true,
true
] | F6I2Ru2 | F3IRu | A3BC | [
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0.2
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44,
44,
53,
53,
9,
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9
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1
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] | data/MD/8677/MD_5118018309234568196318677.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [14, 3, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "5118018309234568196318677456968729546561473887228189557986508126823918550072424794350559423174944266212615804072927126510933951127990... |
PO_1000817231385796370169568 | 10008172313857963701695686733250559279283426240030986159996845211930436407426090301272916353802503298169928900649644272178961058870770872457761732605605913 | 2025-04-29T19:06:57 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -44.480028 | [
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[
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0.0009545... | [
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[
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[
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] | false | null | null | null | null | null | 0.007183 | 0.003821 | null | CO_1329687881726927705751945 | 13296878817269277057519450943699755147399443986732938367892062378992258528636347334389473160073947415867561563247265373139484556483454471720674985697216813 | 2376421838200630127092303491038490252352933575145862849751324368814700286441076809199925708430756632139981608767565464776097879223768198419549446645927317 | [
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[
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[
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true,
true,
true
] | As4Be2Mo2 | As2BeMo | A2BC | [
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0.25,
0.25
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4,
42,
42,
33,
33,
33,
33
] | 8 | 3 | 3 | [
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1,
1
] | [
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] | [
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] | data/MD/9284/MD_6319905534073917657689284.json | null | null | null | {"input": {"ENAUG": 531.926, "ENMAX": 385.9375, "PREC": "high", "kpoints": [7, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "63199055340739176576892847127106940426648947098031782809317027585844977341713649708599297792410448073091384930935284605581125400698... |
PO_1000851733800344296185048 | 10008517338003442961850486971777485394776926620137381285976927191518528305657287772629697163680775361119087716698416580205530961435169215928862580318525391 | 2025-04-29T18:58:41 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -22.77918 | [
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[
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],
[
0.00665023,
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0... | [
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[
1e-8,
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],
[
0,
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]
] | false | null | null | null | null | null | 0.011983 | 0.007964 | null | CO_6477764286214842730868395 | 6477764286214842730868395374388903224371504897150141202345534601670090440621456609222593256390717297922718308884881319045919231894710722814134348311893723 | 1060892687511626572505059513388098568403000632766497094748519858657433096240800117736555317099713855816423916939193685011448107238863152456792398002344001 | [
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[
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] | [
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[
6... | [
true,
true,
true
] | Ag2Pb2Te3 | Ag2Pb2Te3 | A3B2C2 | [
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] | [
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] | [
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47,
52,
52,
52,
82,
82
] | 7 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/7622/MD_1317593924785346991207622.json | null | null | null | {"input": {"ENAUG": 412.496, "ENMAX": 312.3075, "PREC": "high", "kpoints": [3, 9, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13175939247853469912076227831400669651017833395921785179153174262359507217723647093415416493176161234801483663846898212311592241190... |
PO_1000829080602970448495084 | 10008290806029704484950844381377485980552199506814104772708338298724387172233155590268051234530149894520086379321998430643614158909708244977034704592677618 | 2025-04-29T19:07:12 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -21.610617 | [
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[
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[
0.01200116,
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[
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],
[
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] | false | null | null | null | null | null | 0.015139 | 0.010237 | null | CO_1308524706061171291398566 | 13085247060611712913985669489571544596378886235165093872083067157308396915704379889016475586080891924640441172885112832953198784362586226753530348351859695 | 3119004117214055623847213632683657514754382756796186944688927333789599390362519653217503856322095836601047664294277035309495676724853571090988676611338355 | [
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] | [
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[
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[
... | [
true,
true,
true
] | Ag4As2Ba | Ag4As2Ba | A4B2C | [
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"Ba"
] | [
0.5714285714285714,
0.2857142857142857,
0.14285714285714285
] | [
56,
47,
47,
47,
47,
33,
33
] | 7 | 3 | 3 | [
1,
1,
1
] | [
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] | [
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] | data/MD/9905/MD_1059250047186707588219905.json | null | null | null | {"input": {"ENAUG": 462.758, "ENMAX": 312.3075, "PREC": "high", "kpoints": [7, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "10592500471867075882199057077467480341675179695314455607998280714128982689059134308041544694353649745529743289615949506376478399894... |
PO_1000821302622188057084687 | 10008213026221880570846875866899591393798602367339149669914705188421577627343348577775234397765202122235403874027275161058909643855370942005166985054777561 | 2025-04-29T18:57:13 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -51.506026 | [
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[
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],
[
0.00320147,
0.00... | [
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[
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0.03677017
],
[
0.00177496,
0.03677017,
-0.8431507
]
] | false | null | null | null | null | null | 0.012006 | 0.007306 | null | CO_7450857443716007976082420 | 7450857443716007976082420442800728508118689835778042336701711055952682426644340921242330947714877028692185875198749104332876072338047781012179400034347152 | 6264420993800677281267663202366112578980941932916896314527887436544117933630995000380664711148779724851780139462643813935183156128787869907395120279084282 | [
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[
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[
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] | [
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[
0.012688435155720504,
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[
... | [
true,
true,
true
] | F4O2Sn4 | F2OSn2 | A2B2C | [
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] | [
0.4,
0.2,
0.4
] | [
50,
50,
50,
50,
8,
8,
9,
9,
9,
9
] | 10 | 3 | 3 | [
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1
] | [
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] | [
"alexandria_id:agm2000079799"
] | data/MD/4950/MD_1324781396088287535544950.json | null | null | null | {"input": {"ENAUG": 613.614, "ENMAX": 500.0, "PREC": "high", "kpoints": [5, 7, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "13247813960882875355449504117321855716459430608428987955916880626656331713048739704651518911454986662372630899385944113989239765629277... |
PO_1000872768353882541590402 | 10008727683538825415904024929099550334231017637359549013889070691459330103867448016518915274369336577612850832407030530621572385477420516054631298852517515 | 2025-04-29T18:54:37 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -36.326635 | [
[
-0.00815107,
-0.0358387,
0
],
[
0.00815105,
-0.0358387,
0
],
[
0.02139749,
-0.00421077,
0
],
[
-0.02139749,
-0.00421077,
0
],
[
0.01980241,
0.0127888,
-0.00290586
],
[
-0.0198024,
0.0127888,
0.00290586
],
[
-0.0198... | [
[
-0.36125915,
-1e-7,
0
],
[
-1e-7,
-0.63093952,
0
],
[
0,
0,
-0.49143846
]
] | false | null | null | null | null | null | 0.038106 | 0.028834 | null | CO_4748020439115454824054874 | 474802043911545482405487437663912834772315849028016205282826276512376585140803086814910520221807651980232432139293269951696263403084901874248784511898351 | 5212081395662013691304350295560057238648955505182609048779018073467981061604709456816128486231199334793941038505071831749459441080179943729867107817566048 | [
[
7.33326284,
-1.1e-7,
0
],
[
0.00000121,
7.47867878,
0
],
[
0,
0,
17.70505349
]
] | [
[
1.8747976809937985,
4.386743754648826,
8.852526745
],
[
5.458466120162812,
0.6474042361064852,
8.852526745
],
[
5.061619533097918,
5.456707361029623,
8.852526745
],
[
2.2716444676193017,
1.7173679380928535,
8.852526745
],
[
-0.0940957250700348,
... | [
true,
true,
true
] | Mg2Pd2Se6 | MgPdSe3 | A3BC | [
"Mg",
"Pd",
"Se"
] | [
0.2,
0.2,
0.6
] | [
12,
12,
46,
46,
34,
34,
34,
34,
34,
34
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"alexandria_2d__file_alex_go_aac_004__id_agm2000098392__trajectory_0__frame_60"
] | [
"alexandria_id:agm2000098392"
] | data/MD/3913/MD_1754797577177438261813913.json | null | null | null | {"input": {"ENAUG": 458.128, "ENMAX": 331.9675, "PREC": "high", "kpoints": [6, 5, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "17547975771774382618139137199317896408140621806085492968441000589530031477696919197225091576871512967462154175084599122224199315608... |
PO_1000852273517471646315362 | 10008522735174716463153627327325419004636728118371114647109783970357713147006604106743269625271409064634926603347453591939383973925829221640766135538857246 | 2025-04-29T19:08:33 | DS_6pieq95jrqpn_0 | 1 | VASP | PBE | -8.914596 | [
[
-0.3645338,
0,
0
],
[
-0.3645338,
0,
0
],
[
1.13746828,
0,
0
],
[
1.13746828,
0,
0
],
[
0.01302929,
2.47224545,
2.33960028
],
[
0.01302929,
-2.47224545,
-2.33960028
],
[
0.01302929,
2.47224545,
2.33960028
... | [
[
-38.63861494,
0,
0
],
[
0,
23.23028665,
15.67525614
],
[
0,
15.67525643,
9.06443463
]
] | false | null | null | null | null | null | 3.403806 | 1.821722 | null | CO_5169021318265035160144459 | 5169021318265035160144459718759827553184099081453150238738040183636079154330781434769718673334559740550529376987912074827844249524537384566741840845087870 | 1147366865425222850369091705655139693040151169915537322053782061102776124408230436634253275957116318541223253868865877798769064006033238341108872479041713 | [
[
15.94311633,
0,
0
],
[
0,
5.75033576,
0
],
[
0,
0,
16.99590131
]
] | [
[
3.3314735883168,
0.33959999411933917,
8.497992294958209
],
[
11.303031912747963,
3.2147678741193393,
8.497992294958209
],
[
11.423282867666988,
0.33959924657569035,
8.497974279302822
],
[
3.4517247026669886,
3.2147671265756905,
8.497974279302822
],
[... | [
true,
true,
true
] | Br6Cs2Hg2 | Br3CsHg | A3BC | [
"Br",
"Cs",
"Hg"
] | [
0.6,
0.2,
0.2
] | [
55,
55,
80,
80,
35,
35,
35,
35,
35,
35
] | 10 | 3 | 3 | [
1,
1,
1
] | [
"alexandria_2d__file_alex_go_aac_001__id_agm2000063737__trajectory_0__frame_9"
] | [
"alexandria_id:agm2000063737"
] | data/MD/5571/MD_1106474693512079085185571.json | null | null | null | {"input": {"ENAUG": 503.852, "ENMAX": 291.5175, "PREC": "high", "kpoints": [3, 8, 1]}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "hash": "11064746935120790851855717867862077162907939408382751221963522185948914726111678982984613899140508920106768342000091117349584482612... |
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