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{
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{
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"structure_string": "Na5 Co2 S5\n1.0\n4.934809 0.000048 2.372870\n2.467453 6.573809 1.186467\n-0.381233 0.000032 7.110953\nNa Co S\n5 2 5\ndirect\n0.164257 -0.000001 0.392758 Na\n0.556981 -0.000003 0.607237 Na\n0.556980 0.607238 -0.000002 Na\n0.164257 0.392759 -0.000001 Na\n0.934946 0.000004 0.000004 Na\n0.727548 0.499999 0.499999 Co\n0.227541 0.500004 0.500004 Co\n0.293308 0.683925 0.683925 S\n0.661162 0.316078 0.316077 S\n0.977233 0.683926 0.316079 S\n0.449551 -0.000005 -0.000005 S\n0.977234 0.316079 0.683925 S\n",
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{
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"structure_string": "Li5 Mn5 Sn2 O12\n1.0\n5.321577 -0.040792 0.493416\n-2.729315 4.568554 0.493416\n0.074343 0.129851 10.131786\nLi Mn Sn O\n5 5 2 12\ndirect\n0.807861 0.675477 0.250323 Li\n0.667766 0.824434 0.744942 Li\n0.324522 0.192138 0.749678 Li\n0.175565 0.332232 0.255060 Li\n0.079185 0.920812 0.500001 Li\n0.915468 0.084533 0.000000 Mn\n0.005465 0.513834 0.740030 Mn\n0.486164 0.994533 0.259971 Mn\n0.580368 0.419631 0.000000 Mn\n0.422821 0.577178 0.500001 Mn\n0.247768 0.752230 0.000000 Sn\n0.753688 0.246312 0.500001 Sn\n0.202570 0.023689 0.126930 O\n0.060188 0.230022 0.616134 O\n0.769977 0.939811 0.383868 O\n0.877228 0.382273 0.123886 O\n0.617727 0.122772 0.876115 O\n0.691434 0.526689 0.615004 O\n0.473310 0.308565 0.384997 O\n0.524950 0.708705 0.122832 O\n0.291294 0.475048 0.877169 O\n0.395631 0.847274 0.610863 O\n0.152724 0.604367 0.389139 O\n0.976310 0.797429 0.873072 O\n",
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{
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"structure_string": "Li5 Fe5 Cu2 O12\n1.0\n5.032818 -0.047152 0.331781\n-2.336519 4.457820 0.331781\n0.097385 0.159304 9.504516\nLi Fe Cu O\n5 5 2 12\ndirect\n0.834741 0.666468 0.258446 Li\n0.682140 0.858181 0.739216 Li\n0.333531 0.165259 0.741554 Li\n0.141818 0.317859 0.260785 Li\n0.081109 0.918889 0.500000 Li\n0.922410 0.077590 -0.000000 Fe\n-0.008004 0.515812 0.741220 Fe\n0.484187 0.008003 0.258780 Fe\n0.583217 0.416783 -0.000000 Fe\n0.419467 0.580531 0.500000 Fe\n0.252467 0.747533 -0.000000 Cu\n0.750661 0.249339 0.500000 Cu\n0.203615 0.043458 0.123953 O\n0.075013 0.249071 0.612336 O\n0.750928 0.924986 0.387665 O\n0.845176 0.326719 0.129686 O\n0.673281 0.154824 0.870314 O\n0.697952 0.539509 0.622844 O\n0.460490 0.302047 0.377156 O\n0.581097 0.744269 0.111049 O\n0.255730 0.418902 0.888951 O\n0.352095 0.829672 0.629529 O\n0.170327 0.647903 0.370471 O\n0.956541 0.796384 0.876048 O\n",
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"formula_reduced": "Li5Co5(SnO6)2",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 2.5762741625000003,
"spacegroup": 5
},
{
"id": "jvasp-42960",
"created_at": "2022-09-04T14:37:27.086838Z",
"updated_at": "2022-09-04T14:37:27.086861Z",
"structure_string": "Li5 V5 Cr2 O12\n1.0\n5.051971 0.232972 -0.139580\n2.414861 4.443549 0.139580\n-0.675478 1.078510 9.671259\nLi V Cr O\n5 5 2 12\ndirect\n0.158659 0.671136 0.512627 Li\n0.328022 0.830745 0.990475 Li\n0.671136 0.158659 0.987373 Li\n0.830744 0.328023 0.509525 Li\n0.922175 0.922175 0.750000 Li\n-0.002016 0.502460 0.989654 V\n0.502460 -0.002015 0.510346 V\n0.422032 0.422032 0.250000 V\n0.582968 0.582969 0.750000 V\n0.070518 0.070518 0.250000 V\n0.757361 0.757361 0.250000 Cr\n0.251057 0.251058 0.750000 Cr\n0.791227 0.034786 0.379211 O\n0.963815 0.211727 0.872058 O\n0.211727 0.963816 0.627942 O\n0.127438 0.367885 0.367644 O\n0.367885 0.127438 0.132356 O\n0.296172 0.531165 0.870637 O\n0.531165 0.296173 0.629363 O\n0.470142 0.715694 0.370928 O\n0.715694 0.470142 0.129072 O\n0.619773 0.875048 0.870627 O\n0.875048 0.619773 0.629373 O\n0.034786 0.791228 0.120789 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 4.626704444100514,
"density_atomic": 0.11423075265030518,
"volume": 210.1010405969332,
"volume_molar": 5.271908501238359,
"formula_full": "Li5 V5 Cr2 O12",
"formula_reduced": "Li5V5Cr2O12",
"formula_anonymous": "A2B5C5D12",
"energy_above_hull": 3.294140325,
"spacegroup": 5
}
]
}