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{
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{
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"structure_string": "Li6 V6 P16 O58\n1.0\n9.756137 0.000000 0.000000\n4.861212 8.458788 0.000000\n0.196726 0.064280 14.407441\nLi V P O\n6 6 16 58\ndirect\n0.679113 0.090734 0.451811 Li\n0.089542 0.681065 0.943047 Li\n0.218734 0.084870 0.940207 Li\n0.093580 0.227744 0.442815 Li\n0.781874 0.927344 0.055152 Li\n0.038852 0.935888 0.499296 Li\n0.996950 0.566154 0.743860 V\n0.997276 0.436841 0.253004 V\n0.561354 0.005642 0.251320 V\n0.435988 0.995568 0.748354 V\n0.565491 0.436713 0.751784 V\n0.434179 0.561518 0.251627 V\n0.689113 0.229371 0.154538 P\n0.688230 0.090163 0.662955 P\n0.226761 0.694900 0.659674 P\n0.327477 0.334267 0.866238 P\n0.333638 0.330884 0.368768 P\n0.090065 0.682777 0.161138 P\n0.912877 0.780863 0.340607 P\n0.227920 0.093375 0.157379 P\n0.772520 0.907046 0.840384 P\n0.087819 0.223991 0.656787 P\n0.910235 0.313461 0.835548 P\n0.666513 0.667082 0.633059 P\n0.666484 0.670764 0.136369 P\n0.774968 0.304195 0.337938 P\n0.305314 0.912350 0.334258 P\n0.310396 0.773448 0.841313 P\n0.784743 0.202749 0.418039 O\n0.655479 0.261522 0.671587 O\n0.765610 0.983921 0.929834 O\n0.662860 0.082653 0.165540 O\n0.527462 0.381338 0.178143 O\n0.468810 0.345094 0.818754 O\n0.387360 0.541304 0.669816 O\n0.221562 0.769051 0.924499 O\n0.257889 0.658686 0.168509 O\n0.488475 0.186056 0.323930 O\n0.529841 0.088433 0.676546 O\n0.327589 0.480833 0.323614 O\n0.325726 0.338390 0.969289 O\n0.349833 0.315282 0.471337 O\n0.175969 0.479786 0.825056 O\n0.379079 0.102884 0.181074 O\n0.337441 0.179207 0.827311 O\n0.092133 0.652595 0.672086 O\n0.988426 0.800600 0.243479 O\n0.991247 0.804904 0.420716 O\n0.007621 0.752158 0.071479 O\n0.098891 0.521326 0.183003 O\n0.185212 0.324659 0.333142 O\n0.920369 0.738698 0.835194 O\n0.087903 0.382439 0.670408 O\n0.258282 0.084668 0.673642 O\n0.794262 0.998921 0.751951 O\n0.770211 0.016929 0.573851 O\n0.200167 0.003589 0.413172 O\n0.736380 0.916807 0.335846 O\n0.921795 0.617624 0.332019 O\n0.082458 0.260130 0.175396 O\n0.813340 0.672443 0.676048 O\n0.904476 0.473765 0.817706 O\n0.004478 0.224717 0.916787 O\n0.026931 0.210262 0.565442 O\n0.985983 0.211381 0.740692 O\n0.912936 0.342306 0.339596 O\n0.662310 0.822379 0.178185 O\n0.620409 0.899915 0.819753 O\n0.817435 0.528086 0.184846 O\n0.677481 0.671129 0.034002 O\n0.666951 0.672084 0.530445 O\n0.670671 0.519566 0.678993 O\n0.461839 0.918655 0.325756 O\n0.516173 0.814901 0.677961 O\n0.738108 0.344751 0.833780 O\n0.800002 0.210036 0.242454 O\n0.764919 0.229003 0.065918 O\n0.615548 0.461886 0.327659 O\n0.525042 0.660999 0.180610 O\n0.471410 0.620937 0.824199 O\n0.338995 0.917225 0.840518 O\n0.235864 0.027017 0.064801 O\n0.214811 0.984237 0.236976 O\n0.344673 0.738205 0.332460 O\n0.202656 0.791583 0.575449 O\n0.206466 0.800274 0.749790 O\n",
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{
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C\n0.262159 0.520041 0.049036 C\n0.943572 0.877196 0.630929 C\n0.056428 0.377196 0.869071 C\n0.056428 0.122804 0.369071 C\n0.943572 0.622804 0.130929 C\n0.578277 0.426622 0.638568 C\n0.421723 0.926622 0.861432 C\n0.421723 0.573378 0.361432 C\n0.578277 0.073378 0.138568 C\n0.082960 0.347996 0.654420 C\n0.917040 0.847996 0.845580 C\n0.917040 0.652004 0.345580 C\n0.082960 0.152004 0.154420 C\n0.036825 0.440228 0.607401 C\n0.963175 0.940228 0.892599 C\n0.963175 0.559772 0.392599 C\n0.036825 0.059772 0.107401 C\n0.953808 0.370382 0.554029 C\n0.046192 0.870382 0.945971 C\n0.046192 0.629618 0.445971 C\n0.953808 0.129618 0.054029 C\n0.982308 0.243049 0.572414 C\n0.017692 0.743049 0.927586 C\n0.017692 0.756951 0.427586 C\n0.982308 0.256951 0.072414 C\n0.624137 0.125872 0.754836 C\n0.375863 0.625872 0.745164 C\n0.375863 0.874128 0.245164 C\n0.624137 0.374128 0.254836 C\n0.326823 0.859404 0.563233 C\n0.673177 0.359404 0.936767 C\n0.673177 0.140596 0.436767 C\n0.326823 0.640596 0.063233 C\n0.792326 0.892015 0.650091 C\n0.207674 0.392015 0.849909 C\n0.207674 0.107985 0.349909 C\n0.792326 0.607985 0.150091 C\n0.545537 0.530508 0.598039 C\n0.454463 0.030508 0.901961 C\n0.454463 0.469492 0.401961 C\n0.545537 0.969492 0.098039 C\n0.115142 0.114091 0.746696 Cl\n0.884858 0.614091 0.753304 Cl\n0.884858 0.885909 0.253304 Cl\n0.115142 0.385909 0.246696 Cl\n0.311135 0.252975 0.515950 Cl\n0.688865 0.752975 0.984050 Cl\n0.688865 0.747025 0.484050 Cl\n0.311135 0.247025 0.015950 Cl\n0.107320 0.244398 0.622202 O\n0.892680 0.744398 0.877798 O\n0.892680 0.755602 0.377798 O\n0.107320 0.255602 0.122202 O\n0.580491 0.163525 0.606066 O\n0.419509 0.663525 0.893934 O\n0.419509 0.836475 0.393934 O\n0.580491 0.336475 0.106066 O\n0.277961 0.918263 0.697432 O\n0.722039 0.418263 0.802568 O\n0.722039 0.081737 0.302568 O\n0.277961 0.581737 0.197432 O\n0.379785 0.154481 0.686488 O\n0.620215 0.654481 0.813512 O\n0.620215 0.845519 0.313512 O\n0.379785 0.345519 0.186488 O\n0.284725 0.057285 0.598274 O\n0.715275 0.557285 0.901726 O\n0.715275 0.942715 0.401726 O\n0.284725 0.442715 0.098274 O\n0.447834 0.353619 0.634946 O\n0.552166 0.853619 0.865054 O\n0.552166 0.646381 0.365054 O\n0.447834 0.146381 0.134946 O\n0.021737 0.985299 0.630467 O\n0.978263 0.485299 0.869533 O\n0.978263 0.014701 0.369533 O\n0.021737 0.514701 0.130467 O\n",
"nsites": 204,
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"elements": [
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"H",
"C",
"Cl",
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],
"chemical_system": "C-Cl-H-O-V",
"density": 1.2772747874285189,
"density_atomic": 0.08581445533905153,
"volume": 2377.221870068385,
"volume_molar": 7.017629764363846,
"formula_full": "V8 H112 C48 Cl8 O28",
"formula_reduced": "V2H28C12Cl2O7",
"formula_anonymous": "A2B2C7D12E28",
"energy": -1167.80022413,
"energy_per_atom": -5.724510902598039,
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"energy_uncorrected": -1130.05222413,
"band_gap": 2.3578,
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"total_magnetization": 0.1559939,
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"updated_at": "2021-11-28T01:38:27.637000Z",
"spacegroup": 14
},
{
"id": "mp-23097",
"created_at": "2022-09-04T14:47:58.578712Z",
"structure_string": "K2 Os1 Cl4 O2\n1.0\n-3.613147 3.613147 4.394131\n3.613147 -3.613147 4.394131\n3.613147 3.613147 -4.394131\nK Os Cl O\n2 1 4 2\ndirect\n0.750000 0.250000 0.500000 K\n0.250000 0.750000 0.500000 K\n0.000000 0.000000 0.000000 Os\n0.763512 0.763512 0.527023 Cl\n0.236488 0.236488 0.472977 Cl\n0.236488 0.763512 0.000000 Cl\n0.763512 0.236488 0.000000 Cl\n0.800151 0.800151 0.000000 O\n0.199849 0.199849 0.000000 O\n",
"nsites": 9,
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"elements": [
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"Cl",
"O"
],
"chemical_system": "Cl-K-O-Os",
"density": 3.200370892556848,
"density_atomic": 0.03922276950176553,
"volume": 229.45855466924343,
"volume_molar": 15.353685720048212,
"formula_full": "K2 Os1 Cl4 O2",
"formula_reduced": "K2Os(Cl2O)2",
"formula_anonymous": "AB2C2D4",
"energy": -46.07443771,
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"updated_at": "2021-11-28T01:38:24.260000Z",
"spacegroup": 139
},
{
"id": "mp-753774",
"created_at": "2022-09-04T14:48:11.833117Z",
"structure_string": "K1 Tm1 O2\n1.0\n6.316339 -1.711849 0.000000\n6.316339 1.711849 0.000000\n5.852395 0.000000 2.928488\nK Tm O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Tm\n0.227713 0.227713 0.227713 O\n0.772287 0.772287 0.772287 O\n",
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],
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"volume": 63.32924764210361,
"volume_molar": 9.534441088141152,
"formula_full": "K1 Tm1 O2",
"formula_reduced": "KTmO2",
"formula_anonymous": "ABC2",
"energy": -28.14394454,
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"energy_uncorrected": -26.76994454,
"band_gap": 3.9715,
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"updated_at": "2021-11-28T01:38:27.387000Z",
"spacegroup": 166
}
]
}