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false,
false
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"Pb",
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0.5,
0.16666666666666666
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PO_1306239287668264602412847 | 13062392876682646024128477163065288708284845104497760434861859470852424857561760555197212691311932961993725972735692451585600845198705636853605629192140283 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -25.309673 | [
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false,
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false,
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0.75
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PO_5369508844672415826513786 | 5369508844672415826513786093683000033405951234092144468950347230855836766278644964685149559835825260493667199101059622996069731492642819003850155492503908 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -8.169703 | [
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[
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false,
false
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0.75
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29
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PO_4120199661196388250074771 | 4120199661196388250074771277652710589727670249194154046866296755266363968514826551343875170122111432467630261256441821699500586893958402245005618052681213 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -32.36067 | [
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[
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[
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false,
false
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8,
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PO_5872345929733933557836621 | 5872345929733933557836621081425518069217952669802134084638963402548707862117084986189231020361739025550486080120169413330680147453144556092593829595631085 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -12.890482 | [
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] | [
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false,
false
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0.75,
0.25
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22,
45,
45,
45
] | 4 | 2 | 0 | [
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PO_1179320470760346687434111 | 11793204707603466874341110283181390140007548327367956609980640220799479947523497580546914717415032322516863098062134390161889058260683549183265057909791084 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -7.314449 | [
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] | [
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false,
false
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0.2
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17
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PO_5826040002083828268812309 | 5826040002083828268812309221456602708522321951383107350568890835276397274502697478007390479642656601465884922242892158391807434370981608204652418295706366 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -8.618938 | [
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[
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] | [
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false,
false
] | CdIn2Se2 | CdIn2Se2 | A2B2C | [
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0.4,
0.4
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PO_1911511005639420902877762 | 1911511005639420902877762276343555564075741165513969898281589793158697366317067961011136906521962163545925090441377496282344134005490708241365744736490756 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -11.069653 | [
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[
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] | [
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false,
false
] | Cl2Mo | Cl2Mo | A2B | [
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0.3333333333333333
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42,
17
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PO_3158125579070159714137286 | 3158125579070159714137286890852709522005516356479677369749736057986677192853859492780873348648108018978602425234123275868946746498759657618256379600528955 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -11.438932 | [
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false,
false
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PO_1286138085017272499194707 | 12861380850172724991947077918540137882179032955398240542161260383470626063212746430491321649196564601386754419580264891655405567504984482529533946513516647 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -10.804373 | [
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PO_4467279819805229595482179 | 4467279819805229595482179912354923507426949133004451993897729990207745997249073662766974261239330337834476560481101633549850532131251814918610773035647113 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -38.146974 | [
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[
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[
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... | [
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false,
false
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0.2857142857142857,
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PO_1127299502700128816487461 | 11272995027001288164874610933448967430071672273369481594922990754602410254316277407839883132444293508511510263304849106347823639182627200874835901751743026 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -22.345265 | [
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[
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-2.3257... | null | null | null | null | null | null | null | 3.313229 | 2.274877 | null | CO_1086978693115079188434060 | 10869786931150791884340600289428296319647023283001861246114552912176225991181348647356516036563290105005045158798454777546290647176420615168444693174395054 | 10895275736397478124894836488559456271725537919717270085635875646212528928743742378812963184286732249818225094816424850056730832317963593071103390324094675 | [
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[
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[
14.76044115,
17.74321458,... | [
false,
false,
false
] | ClO3Pb4 | ClO3Pb4 | A4B3C | [
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"O",
"Pb"
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0.375,
0.5
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17,
82,
82,
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PO_5615161916562356342559816 | 5615161916562356342559816828743927279317597253316645586474877042779833788859781610063664484883108985177593838725803887841579957551235733833283658932151319 | 2025-08-05T13:35:29 | DS_s05lflv67rsn_0 | 1 | VASP | DFT-PBEsol | -9.492724 | [
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[
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[
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[
0,
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1.99016931
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[
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[
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12.5
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[
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12.5,
12.5
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] | [
false,
false,
false
] | H3Ni | H3Ni | A3B | [
"H",
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] | [
0.75,
0.25
] | [
28,
1,
1,
1
] | 4 | 2 | 0 | [
0,
0,
0
] | [
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] | null | data/MD/7903/MD_8903462416861261901897903.json | null | 9189489282061662849488007564443603286271355417236019976217822545408310459478657299324394146262111381507934002392906142968402468302239015234758859970082232 | null | {"basis_set": "def2TZVPP", "input": {"charge-density-cutoff": "1320 Ry", "plane-wave-cutoff": "110 Ry"}, "property_keys": {"atomic-forces": "forces", "cauchy-stress": "stress", "energy": "energy"}, "split": "test", "subset": "MC3D-clusters", "hash": "890346241686126190189790329590468114834323044195951066801435114034284... |
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