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{
"id": "jvasp-86883",
"created_at": "2022-09-04T14:35:59.114530Z",
"updated_at": "2022-09-04T14:35:59.114557Z",
"structure_string": "Ce6 B2 C3 Br3\n1.0\n3.664744 0.000000 0.000000\n0.000000 7.863797 -3.395573\n0.000000 -0.172856 10.112589\nCe B C Br\n6 2 3 3\ndirect\n0.000000 0.288956 0.484175 Ce\n0.499999 0.939079 0.157961 Ce\n0.499999 0.368685 0.219071 Ce\n0.000000 0.711044 0.515825 Ce\n0.499999 0.060921 0.842039 Ce\n0.499999 0.631315 0.780929 Ce\n0.000000 0.102352 0.064219 B\n0.000000 0.897648 0.935781 B\n0.000000 0.164391 0.229430 C\n0.000000 0.835609 0.770571 C\n0.499999 0.500000 0.500000 C\n0.000000 0.352839 0.814840 Br\n0.499999 -0.000000 0.500000 Br\n0.000000 0.647161 0.185161 Br\n",
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"formula_full": "Ce6 B2 C3 Br3",
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{
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"updated_at": "2022-09-04T14:35:59.274456Z",
"structure_string": "Tl1 V5 Se8\n1.0\n3.483277 -0.000025 -0.657727\n-0.399153 8.790727 -2.113966\n-0.032841 0.012746 9.379196\nTl V Se\n1 5 8\ndirect\n0.000000 0.000000 0.000000 Tl\n0.147270 0.492042 0.294607 V\n0.791714 0.159719 0.583363 V\n0.208288 0.840282 0.416637 V\n0.500001 0.500000 -0.000000 V\n0.852732 0.507960 0.705393 V\n0.662944 0.997260 0.325942 Se\n0.260161 0.347426 0.520283 Se\n0.070998 0.678158 0.142014 Se\n0.739841 0.652576 0.479718 Se\n0.929004 0.321843 0.857986 Se\n0.586215 0.315758 0.172456 Se\n0.337058 0.002741 0.674058 Se\n0.413787 0.684244 0.827544 Se\n",
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"volume": 287.1032429046059,
"volume_molar": 12.34982958160006,
"formula_full": "Tl1 V5 Se8",
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"formula_anonymous": "AB5C8",
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"spacegroup": 12
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{
"id": "jvasp-85405",
"created_at": "2022-09-04T14:35:59.692269Z",
"updated_at": "2022-09-04T14:35:59.692291Z",
"structure_string": "Eu6 As8\n1.0\n5.205034 -0.000408 1.738895\n2.602903 7.498620 0.870350\n0.005105 -0.000746 8.661578\nEu As\n6 8\ndirect\n0.455452 0.496673 0.166813 Eu\n0.117810 0.505564 0.832173 Eu\n0.372409 0.996427 0.332166 Eu\n0.701145 0.005333 0.666824 Eu\n0.000728 0.000975 -0.000478 Eu\n0.750695 0.501012 0.499511 Eu\n0.587963 0.781253 0.958026 As\n0.743359 0.309802 0.818126 As\n0.118273 0.720713 0.458062 As\n0.871575 0.692246 0.181265 As\n0.802152 0.192194 0.318121 As\n0.295068 0.279985 0.542187 As\n0.324120 0.221975 0.042162 As\n0.312813 0.809741 0.681259 As\n",
"nsites": 14,
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"volume": 338.0089781821669,
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"formula_full": "Eu6 As8",
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"spacegroup": 43
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{
"id": "jvasp-42821",
"created_at": "2022-09-04T14:35:53.384917Z",
"updated_at": "2022-09-04T14:35:53.384928Z",
"structure_string": "Li2 Fe2 Co2 O8\n1.0\n5.635045 0.027915 0.076544\n0.046326 5.634924 0.076544\n2.857221 2.847902 4.088592\nLi Fe Co O\n2 2 2 8\ndirect\n0.000001 0.500000 -0.000001 Li\n0.500000 -0.000000 0.499999 Li\n0.000001 0.500000 0.499999 Fe\n0.500000 -0.000000 -0.000001 Fe\n0.000000 0.000000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.235155 0.210444 0.027248 O\n0.239689 0.760279 0.020547 O\n0.210445 0.235155 0.527247 O\n0.239722 0.760312 0.479451 O\n0.760279 0.239688 0.520546 O\n0.789557 0.764845 0.472750 O\n0.760312 0.239721 0.979451 O\n0.764846 0.789555 0.972750 O\n",
"nsites": 14,
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"elements": [
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"O"
],
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"density": 4.842221191006378,
"density_atomic": 0.10991131054873504,
"volume": 127.37542596939879,
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"formula_full": "Li2 Fe2 Co2 O8",
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"formula_anonymous": "ABCD4",
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"spacegroup": 74
},
{
"id": "jvasp-48189",
"created_at": "2022-09-04T14:35:57.120589Z",
"updated_at": "2022-09-04T14:35:57.120610Z",
"structure_string": "Li2 Ti2 V2 O8\n1.0\n2.944516 -2.916476 4.162650\n-2.929076 2.931981 4.162650\n-2.929130 -2.941720 4.202485\nLi Ti V O\n2 2 2 8\ndirect\n0.500000 0.499999 0.500000 Li\n0.500000 0.499999 0.000000 Li\n-0.000000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n-0.000001 0.500000 0.500000 V\n0.500000 -0.000000 0.000000 V\n0.240634 0.759354 0.473055 O\n0.757491 0.775471 0.983528 O\n0.240645 0.759365 0.026946 O\n0.224527 0.242508 0.516473 O\n0.775472 0.757491 0.483528 O\n0.759354 0.240633 0.973055 O\n0.242508 0.224527 0.016473 O\n0.759366 0.240645 0.526946 O\n",
"nsites": 14,
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"elements": [
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"density_atomic": 0.09748271779449305,
"volume": 143.61519987074962,
"volume_molar": 6.177649634979915,
"formula_full": "Li2 Ti2 V2 O8",
"formula_reduced": "LiTiVO4",
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"spacegroup": 74
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{
"id": "jvasp-86317",
"created_at": "2022-09-04T14:35:57.135515Z",
"updated_at": "2022-09-04T14:35:57.135546Z",
"structure_string": "Ce2 Ga12\n1.0\n6.029725 0.000000 0.000000\n-0.000000 6.029725 0.000000\n0.000000 0.000000 7.656629\nCe Ga\n2 12\ndirect\n0.250000 0.749999 0.000000 Ce\n0.749999 0.250000 0.000000 Ce\n0.935560 0.064439 0.350622 Ga\n0.564439 0.435561 0.350622 Ga\n0.250000 0.250000 0.161395 Ga\n0.250000 0.250000 0.838605 Ga\n0.749999 0.749999 0.838605 Ga\n0.749999 0.749999 0.161395 Ga\n0.435561 0.564439 0.649378 Ga\n0.935560 0.435561 0.649378 Ga\n0.564439 0.064439 0.649378 Ga\n0.435561 0.935560 0.350622 Ga\n0.064439 0.564439 0.350622 Ga\n0.064439 0.935560 0.649378 Ga\n",
"nsites": 14,
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"elements": [
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],
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"density": 6.662448791782884,
"density_atomic": 0.05029159628365397,
"volume": 278.37652877505406,
"volume_molar": 11.974447432596898,
"formula_full": "Ce2 Ga12",
"formula_reduced": "CeGa6",
"formula_anonymous": "AB6",
"energy_above_hull": 0.0,
"spacegroup": 125
},
{
"id": "jvasp-88234",
"created_at": "2022-09-04T14:35:51.304200Z",
"updated_at": "2022-09-04T14:35:51.304215Z",
"structure_string": "Eu2 H6 O6\n1.0\n6.341205 0.000226 0.000000\n-3.170406 5.491584 0.000000\n0.000000 0.000000 3.627153\nEu H O\n2 6 6\ndirect\n0.333326 0.666653 0.250000 Eu\n0.666674 0.333347 0.749999 Eu\n0.862629 0.726905 0.250000 H\n0.864242 0.137365 0.250000 H\n0.273150 0.135753 0.250000 H\n0.137371 0.273095 0.749999 H\n0.135758 0.862635 0.749999 H\n0.726850 0.864247 0.749999 H\n0.917434 0.607845 0.250000 O\n0.690387 0.082559 0.250000 O\n0.392175 0.309617 0.250000 O\n0.082566 0.392155 0.749999 O\n0.309613 0.917441 0.749999 O\n0.607825 0.690383 0.749999 O\n",
"nsites": 14,
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"H",
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],
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"density": 5.3370464907347674,
"density_atomic": 0.11083675444586333,
"volume": 126.31189058173031,
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"formula_full": "Eu2 H6 O6",
"formula_reduced": "Eu(HO)3",
"formula_anonymous": "AB3C3",
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"spacegroup": 176
},
{
"id": "jvasp-13990",
"created_at": "2022-09-04T14:36:04.566853Z",
"updated_at": "2022-09-04T14:36:04.566867Z",
"structure_string": "Ta2 Te10 Pt2\n1.0\n3.782283 0.000000 0.000000\n-1.891142 6.802384 -0.000000\n0.000000 0.000000 15.687891\nTa Te Pt\n2 10 2\ndirect\n0.489007 0.978013 0.750000 Ta\n0.510992 0.021987 0.250000 Ta\n0.831653 0.663308 0.750000 Te\n0.168346 0.336691 0.250000 Te\n0.609490 0.218981 0.080384 Te\n0.390509 0.781018 0.919616 Te\n0.100391 0.200783 0.851399 Te\n0.899608 0.799217 0.148601 Te\n0.899608 0.799217 0.351399 Te\n0.100391 0.200783 0.648601 Te\n0.609490 0.218981 0.419616 Te\n0.390509 0.781018 0.580384 Te\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n",
"nsites": 14,
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"elements": [
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],
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"volume": 403.62655248658984,
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"formula_full": "Ta2 Te10 Pt2",
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"formula_anonymous": "ABC5",
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"spacegroup": 63
},
{
"id": "jvasp-98030",
"created_at": "2022-09-04T14:35:50.662741Z",
"updated_at": "2022-09-04T14:35:50.662771Z",
"structure_string": "Mo6 S6 Br2\n1.0\n6.527598 -0.001178 -0.506797\n-0.547578 6.504590 -0.506796\n-0.001083 -0.001178 6.547242\nMo S Br\n6 6 2\ndirect\n0.408253 0.548615 0.222373 Mo\n0.222374 0.408253 0.548615 Mo\n0.548616 0.222373 0.408253 Mo\n0.591747 0.451384 0.777626 Mo\n0.777627 0.591746 0.451384 Mo\n0.451385 0.777626 0.591746 Mo\n0.132482 0.719226 0.375900 S\n0.375901 0.132482 0.719226 S\n0.719226 0.375901 0.132482 S\n0.867518 0.280774 0.624098 S\n0.624099 0.867518 0.280773 S\n0.280774 0.624099 0.867517 S\n0.187049 0.187048 0.187048 Br\n0.812952 0.812951 0.812950 Br\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "Br-Mo-S",
"density": 5.542533245484967,
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"volume": 277.979612974103,
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"formula_full": "Mo6 S6 Br2",
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"spacegroup": 148
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{
"id": "jvasp-48276",
"created_at": "2022-09-04T14:35:49.300810Z",
"updated_at": "2022-09-04T14:35:49.300831Z",
"structure_string": "Li1 Mn1 P3 O9\n1.0\n5.141568 2.968485 2.308919\n-5.141568 2.968486 2.308919\n-0.000001 -5.936972 2.308919\nLi Mn P O\n1 1 3 9\ndirect\n0.359695 0.359694 0.359694 Li\n-0.024537 -0.024537 -0.024537 Mn\n0.044404 0.916597 0.486021 P\n0.916597 0.486022 0.044403 P\n0.486022 0.044404 0.916596 P\n0.273096 0.880377 0.643251 O\n0.088123 0.382236 0.136077 O\n0.630092 0.904017 0.966541 O\n0.904017 0.966543 0.630091 O\n0.136077 0.088123 0.382236 O\n0.880377 0.643252 0.273095 O\n0.382236 0.136077 0.088123 O\n0.966543 0.630092 0.904015 O\n0.643253 0.273096 0.880376 O\n",
"nsites": 14,
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"density_atomic": 0.06621212452093019,
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"formula_full": "Li1 Mn1 P3 O9",
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},
{
"id": "jvasp-86781",
"created_at": "2022-09-04T14:35:50.966264Z",
"updated_at": "2022-09-04T14:35:50.966279Z",
"structure_string": "Rb4 Fe2 I8\n1.0\n7.109104 0.000000 -2.586618\n0.000000 8.012516 0.000000\n0.039306 0.000000 10.325033\nRb Fe I\n4 2 8\ndirect\n0.199243 0.743885 0.037459 Rb\n0.297364 0.743859 0.587660 Rb\n0.702636 0.243858 0.412339 Rb\n0.800757 0.243884 0.962541 Rb\n0.801823 0.744139 0.214131 Fe\n0.198177 0.244139 0.785868 Fe\n0.632258 0.744464 0.944896 I\n0.582323 0.744300 0.362297 I\n0.028471 0.487893 0.279584 I\n0.367742 0.244464 0.055103 I\n0.971115 0.500163 0.720285 I\n0.417677 0.244299 0.637703 I\n0.971529 0.987893 0.720416 I\n0.028885 0.000163 0.279715 I\n",
"nsites": 14,
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],
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"formula_full": "Rb4 Fe2 I8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 11
},
{
"id": "jvasp-86876",
"created_at": "2022-09-04T14:35:59.889793Z",
"updated_at": "2022-09-04T14:35:59.889813Z",
"structure_string": "Al12 Fe2\n1.0\n4.936028 0.007533 0.000000\n-0.682119 4.888674 -0.000000\n-0.000000 -0.000000 8.841938\nAl Fe\n12 2\ndirect\n0.677170 0.322829 0.499998 Al\n0.144515 0.144515 0.100026 Al\n0.677171 0.322830 -0.000002 Al\n0.855486 0.855485 0.899979 Al\n0.030414 0.393551 0.750001 Al\n0.322830 0.677170 -0.000002 Al\n0.144514 0.144514 0.399979 Al\n0.969586 0.606448 0.250001 Al\n0.606448 0.969585 0.250001 Al\n0.393552 0.030414 0.750001 Al\n0.855485 0.855484 0.600026 Al\n0.322829 0.677169 0.499998 Al\n0.458836 0.458835 0.249997 Fe\n0.541164 0.541163 0.749997 Fe\n",
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"elements": [
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],
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"volume": 213.40698324235254,
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"formula_full": "Al12 Fe2",
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"spacegroup": 63
}
]
}