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{
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"structure_string": "Eu1 Mn2 P2\n1.0\n1.882719 -3.260965 0.000000\n1.882719 3.260965 0.000000\n0.000000 0.000000 6.798409\nEu Mn P\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.618233 Mn\n0.333333 0.666667 0.381767 Mn\n0.666667 0.333333 0.292949 P\n0.333333 0.666667 0.707051 P\n",
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{
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{
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"structure_string": "Co4 H56 C12 N4 Cl12 O8\n1.0\n7.281171 0.000000 0.000000\n0.000000 8.245992 0.000000\n0.000000 0.000000 16.876708\nCo H C N Cl O\n4 56 12 4 12 8\ndirect\n0.500000 0.000000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.074075 0.688772 0.961176 H\n0.573913 0.694124 0.715469 H\n0.461912 0.788502 0.310607 H\n0.750000 0.744534 0.371214 H\n0.750000 0.755466 0.871214 H\n0.461912 0.711498 0.810607 H\n0.925925 0.311228 0.038824 H\n0.873859 0.491095 0.865954 H\n0.926087 0.805876 0.215469 H\n0.538088 0.288502 0.189393 H\n0.250000 0.543777 0.224962 H\n0.126141 0.991095 0.634046 H\n0.038088 0.711498 0.810607 H\n0.079727 0.117285 0.230363 H\n0.373859 0.991095 0.634046 H\n0.574075 0.188772 0.538824 H\n0.961912 0.288502 0.189393 H\n0.425925 0.811228 0.461176 H\n0.574075 0.311228 0.038824 H\n0.073913 0.305876 0.284531 H\n0.038088 0.788502 0.310607 H\n0.100557 0.314107 0.983772 H\n0.920273 0.617285 0.269637 H\n0.626141 0.008905 0.365954 H\n0.750000 0.456223 0.775038 H\n0.961912 0.211498 0.689393 H\n0.750000 0.043777 0.275038 H\n0.538088 0.211498 0.689393 H\n0.250000 0.255466 0.628786 H\n0.579727 0.882715 0.769637 H\n0.079727 0.382715 0.730363 H\n0.579727 0.617285 0.269637 H\n0.626141 0.491095 0.865954 H\n0.925925 0.188772 0.538824 H\n0.074075 0.811228 0.461176 H\n0.926087 0.694124 0.715469 H\n0.425925 0.688772 0.961176 H\n0.073913 0.194124 0.784531 H\n0.250000 0.956223 0.724962 H\n0.899443 0.814107 0.516228 H\n0.420273 0.117285 0.230363 H\n0.100557 0.185893 0.483772 H\n0.600557 0.814107 0.516228 H\n0.920273 0.882715 0.769637 H\n0.250000 0.244534 0.128786 H\n0.873859 0.008905 0.365954 H\n0.600557 0.685893 0.016228 H\n0.426087 0.194124 0.784531 H\n0.399443 0.185893 0.483772 H\n0.899443 0.685893 0.016228 H\n0.126141 0.508905 0.134046 H\n0.373859 0.508905 0.134046 H\n0.573913 0.805876 0.215469 H\n0.426087 0.305876 0.284531 H\n0.420273 0.382715 0.730363 H\n0.399443 0.314107 0.983772 H\n0.421465 0.250502 0.725565 C\n0.921465 0.749498 0.274435 C\n0.750000 0.520414 0.831958 C\n0.921465 0.750502 0.774435 C\n0.250000 0.020414 0.668042 C\n0.250000 0.479586 0.168042 C\n0.421465 0.249498 0.225565 C\n0.578535 0.749498 0.274435 C\n0.750000 0.979586 0.331958 C\n0.578535 0.750502 0.774435 C\n0.078535 0.250502 0.725565 C\n0.078535 0.249498 0.225565 C\n0.250000 0.198632 0.683873 N\n0.750000 0.801368 0.316127 N\n0.750000 0.698632 0.816127 N\n0.250000 0.301368 0.183873 N\n0.250000 0.002041 0.418162 Cl\n0.750000 0.502041 0.081838 Cl\n0.750000 0.435285 0.404820 Cl\n0.750000 0.064715 0.904820 Cl\n0.250000 0.494391 0.403080 Cl\n0.250000 0.935285 0.095180 Cl\n0.250000 0.564715 0.595180 Cl\n0.750000 0.505609 0.596920 Cl\n0.250000 0.005609 0.903080 Cl\n0.750000 0.994391 0.096920 Cl\n0.750000 0.997959 0.581838 Cl\n0.250000 0.497959 0.918162 Cl\n0.537652 0.748498 0.475072 O\n0.962348 0.751502 0.975072 O\n0.037652 0.248498 0.024928 O\n0.037652 0.251502 0.524928 O\n0.537652 0.751502 0.975072 O\n0.462348 0.248498 0.024928 O\n0.962348 0.748498 0.475072 O\n0.462348 0.251502 0.524928 O\n",
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"density_atomic": 0.0947413037700932,
"volume": 1013.2856122917757,
"volume_molar": 6.3564047784415205,
"formula_full": "Co4 H56 C12 N4 Cl12 O8",
"formula_reduced": "CoH14C3NCl3O2",
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"energy": -489.50094537,
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"updated_at": "2021-11-28T01:39:54.248000Z",
"spacegroup": 62
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{
"id": "mp-1102613",
"created_at": "2022-09-04T14:39:08.102315Z",
"structure_string": "La3 Zn4 Pt4\n1.0\n-2.088232 3.786148 7.240561\n2.088232 -3.786148 7.240561\n2.088232 3.786148 -7.240561\nLa Zn Pt\n3 4 4\ndirect\n0.500000 0.000000 0.500000 La\n0.871814 0.871814 0.000000 La\n0.128186 0.128186 0.000000 La\n0.480810 0.673829 0.806981 Zn\n0.866848 0.673829 0.193019 Zn\n0.133152 0.326171 0.806981 Zn\n0.519190 0.326171 0.193019 Zn\n0.282481 0.782481 0.500000 Pt\n0.717519 0.217519 0.500000 Pt\n0.801541 0.500000 0.301541 Pt\n0.198459 0.500000 0.698459 Pt\n",
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"formula_full": "La3 Zn4 Pt4",
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"energy": -54.04251798,
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{
"id": "mp-851402",
"created_at": "2022-09-04T14:39:11.752063Z",
"structure_string": "Na4 P4 H24 O22 F4\n1.0\n2.701752 9.657324 0.000000\n-2.701752 9.657324 0.000000\n0.000000 4.334047 12.051528\nNa P H O F\n4 4 24 22 4\ndirect\n0.895767 0.062803 0.879271 Na\n0.937197 0.104233 0.620729 Na\n0.104233 0.937197 0.120729 Na\n0.062803 0.895767 0.379271 Na\n0.995288 0.680184 0.779474 P\n0.319816 0.004712 0.720526 P\n0.004713 0.319816 0.220526 P\n0.680184 0.995287 0.279474 P\n0.268498 0.271231 0.810564 H\n0.728769 0.731502 0.689436 H\n0.731502 0.728769 0.189436 H\n0.271231 0.268498 0.310564 H\n0.449682 0.251555 0.937253 H\n0.748445 0.550318 0.562747 H\n0.550318 0.748445 0.062747 H\n0.251555 0.449682 0.437253 H\n0.569238 0.126482 0.050396 H\n0.873518 0.430762 0.449604 H\n0.430762 0.873518 0.949604 H\n0.126482 0.569238 0.550396 H\n0.558882 0.278435 0.513746 H\n0.721565 0.441118 0.986254 H\n0.441118 0.721565 0.486254 H\n0.278435 0.558882 0.013746 H\n0.766757 0.010799 0.584339 H\n0.989201 0.233243 0.915661 H\n0.233243 0.989201 0.415661 H\n0.010799 0.766757 0.084339 H\n0.425215 0.493834 0.755969 H\n0.506166 0.574785 0.744031 H\n0.574785 0.506166 0.244031 H\n0.493834 0.425215 0.255969 H\n0.028265 0.804732 0.766545 O\n0.195268 0.971735 0.733455 O\n0.971735 0.195268 0.233455 O\n0.804732 0.028265 0.266545 O\n0.893121 0.729023 0.685096 O\n0.270977 0.106879 0.814904 O\n0.106879 0.270977 0.314904 O\n0.729023 0.893121 0.185096 O\n0.256756 0.380759 0.815062 O\n0.619241 0.743244 0.684938 O\n0.743244 0.619241 0.184938 O\n0.380759 0.256756 0.315062 O\n0.523524 0.238273 0.982703 O\n0.761727 0.476476 0.517297 O\n0.476476 0.761727 0.017297 O\n0.238273 0.523524 0.482703 O\n0.738698 0.129356 0.532773 O\n0.870644 0.261302 0.967227 O\n0.261302 0.870644 0.467227 O\n0.129356 0.738698 0.032773 O\n0.580513 0.419487 0.750000 O\n0.419487 0.580513 0.250000 O\n0.798370 0.776205 0.886703 F\n0.223795 0.201630 0.613297 F\n0.201630 0.223795 0.113297 F\n0.776205 0.798370 0.386703 F\n",
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{
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"structure_string": "K12 Bi12 O36\n1.0\n10.215236 0.000000 0.000000\n0.000000 10.215236 0.000000\n0.000000 0.000000 10.215236\nK Bi O\n12 12 36\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.750000 K\n0.750000 0.250000 0.250000 K\n0.250000 0.750000 0.250000 K\n0.155581 0.155581 0.155581 K\n0.844419 0.844419 0.155581 K\n0.155581 0.844419 0.844419 K\n0.844419 0.155581 0.844419 K\n0.344419 0.344419 0.344419 K\n0.655581 0.655581 0.344419 K\n0.344419 0.655581 0.655581 K\n0.655581 0.344419 0.655581 K\n0.340524 0.500000 0.000000 Bi\n0.000000 0.340524 0.500000 Bi\n0.500000 0.000000 0.340524 Bi\n0.000000 0.659476 0.500000 Bi\n0.500000 0.000000 0.659476 Bi\n0.659476 0.500000 0.000000 Bi\n0.159476 0.000000 0.500000 Bi\n0.500000 0.159476 0.000000 Bi\n0.000000 0.500000 0.159476 Bi\n0.500000 0.840524 0.000000 Bi\n0.000000 0.500000 0.840524 Bi\n0.840524 0.000000 0.500000 Bi\n0.786662 0.502868 0.165554 O\n0.786662 0.497132 0.834446 O\n0.213338 0.502868 0.834446 O\n0.497132 0.834446 0.786662 O\n0.834446 0.213338 0.502868 O\n0.834446 0.786662 0.497132 O\n0.502868 0.165554 0.786662 O\n0.165554 0.786662 0.502868 O\n0.502868 0.834446 0.213338 O\n0.497132 0.165554 0.213338 O\n0.165554 0.213338 0.497132 O\n0.213338 0.497132 0.165554 O\n0.713338 0.997132 0.334446 O\n0.713338 0.002868 0.665554 O\n0.859487 0.500000 0.500000 O\n0.286662 0.997132 0.665554 O\n0.665554 0.286662 0.997132 O\n0.665554 0.713338 0.002868 O\n0.997132 0.334446 0.713338 O\n0.334446 0.713338 0.997132 O\n0.997132 0.665554 0.286662 O\n0.002868 0.334446 0.286662 O\n0.334446 0.286662 0.002868 O\n0.286662 0.002868 0.334446 O\n0.359487 0.000000 0.000000 O\n0.000000 0.359487 0.000000 O\n0.000000 0.000000 0.359487 O\n0.000000 0.640513 0.000000 O\n0.000000 0.000000 0.640513 O\n0.640513 0.000000 0.000000 O\n0.140513 0.500000 0.500000 O\n0.500000 0.140513 0.500000 O\n0.500000 0.500000 0.140513 O\n0.500000 0.859487 0.500000 O\n0.500000 0.500000 0.859487 O\n0.002868 0.665554 0.713338 O\n",
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"volume": 1065.9705672091172,
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"formula_full": "K12 Bi12 O36",
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{
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"structure_string": "Yb4 Zn2 Se8\n1.0\n0.000000 5.776990 5.776990\n5.776990 0.000000 5.776990\n5.776990 5.776990 0.000000\nYb Zn Se\n4 2 8\ndirect\n0.125000 0.625000 0.625000 Yb\n0.625000 0.125000 0.625000 Yb\n0.625000 0.625000 0.125000 Yb\n0.625000 0.625000 0.625000 Yb\n0.250000 0.250000 0.250000 Zn\n0.000000 0.000000 0.000000 Zn\n0.878867 0.373711 0.373711 Se\n0.373711 0.878867 0.373711 Se\n0.373711 0.373711 0.878867 Se\n0.373711 0.373711 0.373711 Se\n0.371133 0.876289 0.876289 Se\n0.876289 0.371133 0.876289 Se\n0.876289 0.876289 0.371133 Se\n0.876289 0.876289 0.876289 Se\n",
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{
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"structure_string": "Ba4 Li2 Cu6 O12\n1.0\n0.000000 5.782446 7.118254\n4.167660 0.000000 7.118254\n4.167660 5.782446 0.000000\nBa Li Cu O\n4 2 6 12\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ba\n0.230220 0.769780 0.230220 Ba\n0.769780 0.230220 0.769780 Ba\n0.665787 0.665787 0.334213 Li\n0.334213 0.334213 0.665787 Li\n0.995863 0.310067 0.004137 Cu\n0.689933 0.004137 0.310067 Cu\n0.004137 0.689933 0.995863 Cu\n0.310067 0.995863 0.689933 Cu\n0.679101 0.320899 0.320899 Cu\n0.320899 0.679101 0.679101 Cu\n0.897242 0.295245 0.322672 O\n0.484841 0.322672 0.295245 O\n0.677328 0.515159 0.102758 O\n0.704755 0.102758 0.515159 O\n0.102758 0.704755 0.677328 O\n0.515159 0.677328 0.704755 O\n0.921621 0.693717 0.306283 O\n0.078379 0.306283 0.693717 O\n0.322672 0.484841 0.897242 O\n0.295245 0.897242 0.484841 O\n0.693717 0.921621 0.078379 O\n0.306283 0.078379 0.921621 O\n",
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}