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{
"id": "mp-1220518",
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"structure_string": "Nb4 Ni1 C2 S4\n1.0\n3.319638 0.000000 0.000000\n0.000000 5.735542 0.000000\n0.000000 1.835783 8.459505\nNb Ni C S\n4 1 2 4\ndirect\n0.500000 0.630814 0.637003 Nb\n0.000000 0.115211 0.637139 Nb\n0.500000 0.369186 0.362997 Nb\n0.000000 0.884789 0.362861 Nb\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 C\n0.500000 0.000000 0.500000 C\n0.500000 0.776177 0.163348 S\n0.000000 0.277443 0.165279 S\n0.500000 0.223823 0.836652 S\n0.000000 0.722557 0.834721 S\n",
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{
"id": "mp-1179746",
"created_at": "2022-09-04T14:40:16.388826Z",
"structure_string": "Ru8 C40 S20 Cl16 O20\n1.0\n17.209552 0.000000 0.000000\n0.000000 11.669391 0.000000\n0.000000 6.490309 14.604011\nRu C S Cl O\n8 40 20 16 20\ndirect\n0.510312 0.166271 0.224217 Ru\n0.989688 0.166271 0.724217 Ru\n0.489688 0.833729 0.775783 Ru\n0.010312 0.833729 0.275783 Ru\n0.396722 0.322634 0.303731 Ru\n0.103278 0.322634 0.803731 Ru\n0.603278 0.677366 0.696269 Ru\n0.896722 0.677366 0.196269 Ru\n0.656975 0.070448 0.375888 C\n0.843025 0.070448 0.875888 C\n0.343025 0.929552 0.624112 C\n0.156975 0.929552 0.124112 C\n0.661500 0.980365 0.455566 C\n0.838500 0.980365 0.955566 C\n0.338500 0.019635 0.544434 C\n0.161500 0.019635 0.044434 C\n0.400395 0.926605 0.224523 C\n0.099605 0.926605 0.724523 C\n0.599605 0.073395 0.775477 C\n0.900395 0.073395 0.275477 C\n0.340741 0.897089 0.188668 C\n0.159259 0.897089 0.688668 C\n0.659259 0.102911 0.811332 C\n0.840741 0.102911 0.311332 C\n0.525326 0.366998 0.990542 C\n0.974674 0.366998 0.490542 C\n0.474674 0.633002 0.009458 C\n0.025326 0.633002 0.509458 C\n0.596357 0.364725 0.016083 C\n0.903643 0.364725 0.516083 C\n0.403643 0.635275 0.983917 C\n0.096357 0.635275 0.483917 C\n0.218220 0.208841 0.334880 C\n0.281780 0.208841 0.834880 C\n0.781780 0.791159 0.665120 C\n0.718220 0.791159 0.165120 C\n0.180521 0.126691 0.317415 C\n0.319479 0.126691 0.817415 C\n0.819479 0.873309 0.682585 C\n0.680521 0.873309 0.182585 C\n0.426432 0.529866 0.398077 C\n0.073568 0.529866 0.898077 C\n0.573568 0.470134 0.601923 C\n0.926432 0.470134 0.101923 C\n0.392192 0.624689 0.403345 C\n0.107808 0.624689 0.903345 C\n0.607808 0.375311 0.596655 C\n0.892192 0.375311 0.096655 C\n0.634094 0.116958 0.269932 S\n0.865906 0.116958 0.769932 S\n0.365906 0.883042 0.730068 S\n0.134094 0.883042 0.230068 S\n0.483959 0.966721 0.245874 S\n0.016041 0.966721 0.745874 S\n0.516041 0.033279 0.754126 S\n0.983959 0.033279 0.254126 S\n0.547791 0.220779 0.077237 S\n0.952209 0.220779 0.577237 S\n0.452209 0.779221 0.922763 S\n0.047791 0.779221 0.422763 S\n0.284069 0.272648 0.372555 S\n0.215931 0.272648 0.872555 S\n0.715931 0.727352 0.627445 S\n0.784069 0.727352 0.127445 S\n0.433902 0.388349 0.407640 S\n0.066098 0.388349 0.907640 S\n0.566098 0.611651 0.592360 S\n0.933902 0.611651 0.092360 S\n0.522224 0.375941 0.218976 Cl\n0.977776 0.375941 0.718976 Cl\n0.477776 0.624059 0.781024 Cl\n0.022224 0.624059 0.281024 Cl\n0.463907 0.122431 0.377661 Cl\n0.036093 0.122431 0.877661 Cl\n0.536093 0.877569 0.622339 Cl\n0.963907 0.877569 0.122339 Cl\n0.376910 0.235392 0.188215 Cl\n0.123090 0.235392 0.688215 Cl\n0.623090 0.764608 0.811785 Cl\n0.876910 0.764608 0.311785 Cl\n0.349952 0.518642 0.203545 Cl\n0.150048 0.518642 0.703545 Cl\n0.650048 0.481358 0.796455 Cl\n0.849952 0.481358 0.296455 Cl\n0.695171 0.120778 0.205845 O\n0.804829 0.120778 0.705845 O\n0.304829 0.879222 0.794155 O\n0.195171 0.879222 0.294155 O\n0.543102 0.869221 0.282632 O\n0.956898 0.869221 0.782632 O\n0.456898 0.130779 0.717368 O\n0.043102 0.130779 0.217368 O\n0.563297 0.117981 0.050354 O\n0.936703 0.117981 0.550354 O\n0.436703 0.882019 0.949646 O\n0.063297 0.882019 0.449646 O\n0.260369 0.311903 0.444775 O\n0.239631 0.311903 0.944775 O\n0.739631 0.688097 0.555225 O\n0.760369 0.688097 0.055225 O\n0.466044 0.298576 0.493982 O\n0.033956 0.298576 0.993982 O\n0.533956 0.701424 0.506018 O\n0.966044 0.701424 0.006018 O\n",
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],
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"density_atomic": 0.03546038375415825,
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"volume_molar": 16.98272867476742,
"formula_full": "Ru8 C40 S20 Cl16 O20",
"formula_reduced": "Ru2C10S5Cl4O5",
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{
"id": "mp-1226986",
"created_at": "2022-09-04T14:40:16.396640Z",
"structure_string": "Cd3 In2 Te6\n1.0\n0.000000 0.000000 -6.427923\n6.425383 -6.564005 0.000000\n-3.237229 -6.585241 -3.213961\nCd In Te\n3 2 6\ndirect\n0.990724 0.989167 0.013502 Cd\n0.366293 0.166667 0.333333 Cd\n0.670893 0.344166 0.653165 Cd\n0.985186 0.505174 0.002147 In\n0.654000 0.828159 0.664520 In\n0.259735 0.738444 0.023993 Te\n0.558517 0.889348 0.338537 Te\n0.917559 0.081605 0.665417 Te\n0.249643 0.251728 0.001250 Te\n0.563722 0.443986 0.328129 Te\n0.950395 0.594889 0.642674 Te\n",
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"elements": [
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],
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"density": 5.415502887046542,
"density_atomic": 0.02692311247134161,
"volume": 408.5708891090874,
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"formula_full": "Cd3 In2 Te6",
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{
"id": "mp-1221583",
"created_at": "2022-09-04T14:40:16.397759Z",
"structure_string": "Mn1 Ir1\n1.0\n4.308280 -1.324597 0.000000\n4.308280 1.324597 0.000000\n3.901028 0.000000 2.257834\nMn Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ir\n",
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"density": 15.926079710024855,
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"volume": 25.76971955448919,
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"formula_full": "Mn1 Ir1",
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},
{
"id": "mp-1216088",
"created_at": "2022-09-04T14:40:16.400341Z",
"structure_string": "Zn8 P18 N36 Cl3\n1.0\n4.169286 13.090959 0.000000\n-4.169286 13.090959 0.000000\n0.000000 2.582430 7.869971\nZn P N Cl\n8 18 36 3\ndirect\n0.881195 0.903886 0.428933 Zn\n0.896298 0.217602 0.112460 Zn\n0.242000 0.545404 0.786484 Zn\n0.570750 0.880788 0.453125 Zn\n0.096114 0.118805 0.571067 Zn\n0.782398 0.103702 0.887540 Zn\n0.119212 0.429250 0.546875 Zn\n0.454596 0.758000 0.213516 Zn\n0.167401 0.833915 0.749860 P\n0.497072 0.170519 0.416182 P\n0.834938 0.500375 0.082582 P\n0.916941 0.083059 0.500000 P\n0.250702 0.416867 0.167868 P\n0.583133 0.749298 0.832132 P\n0.083298 0.751305 0.083851 P\n0.414949 0.085527 0.755408 P\n0.748448 0.417619 0.417385 P\n0.748674 0.916762 0.165141 P\n0.083238 0.251326 0.834859 P\n0.417157 0.582843 0.500000 P\n0.499625 0.165062 0.917418 P\n0.829481 0.502928 0.583818 P\n0.166085 0.832599 0.250140 P\n0.582381 0.251552 0.582615 P\n0.914473 0.585051 0.244592 P\n0.248695 0.916702 0.916149 P\n0.996372 0.945616 0.389317 N\n0.340245 0.274904 0.060252 N\n0.665785 0.613139 0.720547 N\n0.904716 0.855330 0.204826 N\n0.239986 0.184744 0.868154 N\n0.575926 0.515139 0.534214 N\n0.633660 0.125517 0.481785 N\n0.960459 0.466936 0.144713 N\n0.291021 0.801440 0.815711 N\n0.609227 0.000441 0.334679 N\n0.943883 0.331195 0.002692 N\n0.274473 0.667875 0.666578 N\n0.180932 0.577047 0.034913 N\n0.516227 0.909821 0.701656 N\n0.854853 0.238929 0.366332 N\n0.461364 0.298731 0.760247 N\n0.792913 0.633664 0.425886 N\n0.127927 0.967595 0.096424 N\n0.054384 0.003628 0.610683 N\n0.386861 0.334215 0.279453 N\n0.725096 0.659755 0.939748 N\n0.484861 0.424074 0.465786 N\n0.815256 0.760014 0.131846 N\n0.144670 0.095284 0.795174 N\n0.198560 0.708979 0.184289 N\n0.533064 0.039541 0.855287 N\n0.874483 0.366340 0.518215 N\n0.668805 0.056117 0.997308 N\n0.999559 0.390773 0.665321 N\n0.332125 0.725527 0.333422 N\n0.761071 0.145147 0.633668 N\n0.090179 0.483773 0.298344 N\n0.422953 0.819068 0.965087 N\n0.032405 0.872073 0.903576 N\n0.366336 0.207087 0.574114 N\n0.701269 0.538636 0.239753 N\n0.017563 0.658337 0.647109 Cl\n0.341663 0.982437 0.352891 Cl\n0.695316 0.304684 0.000000 Cl\n",
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],
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"formula_full": "Zn8 P18 N36 Cl3",
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},
{
"id": "mp-1031330",
"created_at": "2022-09-04T14:40:16.401038Z",
"structure_string": "K1 La1 Mg6 O8\n1.0\n9.300372 -0.000000 0.000000\n0.000000 4.627179 0.000000\n0.000000 0.000000 4.627179\nK La Mg O\n1 1 6 8\ndirect\n-0.000000 -0.000000 -0.000000 K\n0.500000 -0.000000 -0.000000 La\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.224044 -0.000000 0.500000 Mg\n0.775956 0.000000 0.500000 Mg\n0.224044 0.500000 0.000000 Mg\n0.775956 0.500000 -0.000000 Mg\n0.254187 0.000000 0.000000 O\n0.745813 -0.000000 -0.000000 O\n0.248596 0.500000 0.500000 O\n0.751404 0.500000 0.500000 O\n-0.000000 -0.000000 0.500000 O\n0.500000 -0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"density": 3.767820894128633,
"density_atomic": 0.08035021850237885,
"volume": 199.12826994398657,
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"formula_full": "K1 La1 Mg6 O8",
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"energy": -97.11705741,
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{
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"structure_string": "Li4 Ti4 P4 O16\n1.0\n4.744896 0.000000 0.000000\n0.000000 6.150086 0.000000\n0.000000 0.000000 10.593808\nLi Ti P O\n4 4 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.020043 0.750000 0.278710 Ti\n0.479957 0.750000 0.778710 Ti\n0.979957 0.250000 0.721290 Ti\n0.520043 0.250000 0.221290 Ti\n0.578612 0.750000 0.094351 P\n0.921388 0.750000 0.594351 P\n0.421388 0.250000 0.905649 P\n0.078612 0.250000 0.405649 P\n0.744398 0.250000 0.905793 O\n0.212241 0.450361 0.334517 O\n0.712241 0.549639 0.165483 O\n0.787759 0.950361 0.665483 O\n0.287759 0.049639 0.834517 O\n0.787759 0.549639 0.665483 O\n0.287759 0.450361 0.834517 O\n0.212241 0.049639 0.334517 O\n0.255602 0.750000 0.094207 O\n0.755602 0.250000 0.405793 O\n0.712241 0.950361 0.165483 O\n0.244398 0.750000 0.594207 O\n0.705836 0.750000 0.959347 O\n0.294164 0.250000 0.040653 O\n0.205836 0.250000 0.540653 O\n0.794164 0.750000 0.459347 O\n",
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{
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{
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{
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