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{
"id": "mp-1041479",
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"structure_string": "Mg8 Cu8 Si16 O48\n1.0\n5.282664 0.000000 0.000000\n0.000000 9.038806 0.000000\n0.000000 0.000000 18.422464\nMg Cu Si O\n8 8 16 48\ndirect\n0.613771 0.152084 0.375786 Mg\n0.386229 0.847916 0.624214 Mg\n0.613771 0.652084 0.124214 Mg\n0.113771 0.847916 0.124214 Mg\n0.886229 0.152084 0.875786 Mg\n0.386229 0.347916 0.875786 Mg\n0.113771 0.347916 0.375786 Mg\n0.886229 0.652084 0.624214 Mg\n0.380361 0.992522 0.875515 Cu\n0.619639 0.007478 0.124485 Cu\n0.880361 0.007478 0.624485 Cu\n0.119639 0.992522 0.375515 Cu\n0.380361 0.492522 0.624485 Cu\n0.619639 0.507478 0.375515 Cu\n0.880361 0.507478 0.875515 Cu\n0.119639 0.492522 0.124485 Cu\n0.574495 0.661858 0.774258 Si\n0.727004 0.836207 0.473908 Si\n0.772996 0.836207 0.973908 Si\n0.925505 0.161858 0.225742 Si\n0.074495 0.338142 0.725742 Si\n0.425505 0.838142 0.274258 Si\n0.227004 0.663793 0.473908 Si\n0.727004 0.336207 0.026092 Si\n0.772996 0.336207 0.526092 Si\n0.925505 0.661858 0.274258 Si\n0.425505 0.338142 0.225742 Si\n0.574495 0.161858 0.725742 Si\n0.272996 0.163793 0.526092 Si\n0.074495 0.838142 0.774258 Si\n0.272996 0.663793 0.973908 Si\n0.227004 0.163793 0.026092 Si\n0.919106 0.500472 0.313700 O\n0.309566 0.013520 0.068560 O\n0.080894 0.499528 0.686300 O\n0.716970 0.339466 0.936782 O\n0.216970 0.160534 0.936782 O\n0.933294 0.207210 0.050656 O\n0.932971 0.666266 0.186270 O\n0.067029 0.833734 0.686270 O\n0.716970 0.839466 0.563218 O\n0.932971 0.166266 0.313730 O\n0.419106 0.499528 0.186300 O\n0.783030 0.339466 0.436782 O\n0.690434 0.986480 0.931440 O\n0.432971 0.833734 0.186270 O\n0.580894 0.000472 0.686300 O\n0.309566 0.513520 0.431440 O\n0.419106 0.999528 0.313700 O\n0.158853 0.764988 0.305638 O\n0.341147 0.764988 0.805638 O\n0.566706 0.707210 0.949344 O\n0.783030 0.839466 0.063218 O\n0.567029 0.666266 0.686270 O\n0.809566 0.486480 0.068560 O\n0.158853 0.264988 0.194362 O\n0.283030 0.160534 0.436782 O\n0.567029 0.166266 0.813730 O\n0.690434 0.486480 0.568560 O\n0.216970 0.660534 0.563218 O\n0.190434 0.513520 0.931440 O\n0.658853 0.735012 0.305638 O\n0.080894 0.999528 0.813700 O\n0.841147 0.735012 0.805638 O\n0.841147 0.235012 0.694362 O\n0.809566 0.986480 0.431440 O\n0.283030 0.660534 0.063218 O\n0.190434 0.013520 0.568560 O\n0.341147 0.264988 0.694362 O\n0.066706 0.792790 0.949344 O\n0.433294 0.792790 0.449344 O\n0.658853 0.235012 0.194362 O\n0.433294 0.292790 0.050656 O\n0.566706 0.207210 0.550656 O\n0.066706 0.292790 0.550656 O\n0.432971 0.333734 0.313730 O\n0.580894 0.500472 0.813700 O\n0.933294 0.707210 0.449344 O\n0.067029 0.333734 0.813730 O\n0.919106 0.000472 0.186300 O\n",
"nsites": 80,
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"elements": [
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"Cu",
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],
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"density": 3.624698186070683,
"density_atomic": 0.0909448721288775,
"volume": 879.653774064715,
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"formula_full": "Mg8 Cu8 Si16 O48",
"formula_reduced": "MgCu(SiO3)2",
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"energy": -588.72968899,
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"updated_at": "2021-11-28T01:35:02.126000Z",
"spacegroup": 61
},
{
"id": "mp-771839",
"created_at": "2022-09-04T14:40:22.780720Z",
"structure_string": "Na8 Co4 C8 S2 O32\n1.0\n0.000000 7.018885 7.058955\n6.977336 0.000000 7.058955\n6.977336 7.018885 0.000000\nNa Co C S O\n8 4 8 2 32\ndirect\n0.214921 0.785079 0.214921 Na\n0.784996 0.784996 0.215004 Na\n0.785072 0.214928 0.214928 Na\n0.214928 0.785072 0.785072 Na\n0.036196 0.463804 0.463804 Na\n0.215004 0.215004 0.784996 Na\n0.785079 0.214921 0.785079 Na\n0.463804 0.036196 0.036196 Na\n0.620289 0.628193 0.627450 Co\n0.124067 0.627450 0.628193 Co\n0.627450 0.124067 0.620289 Co\n0.628193 0.620289 0.124067 Co\n0.409925 0.767969 0.411122 C\n0.841321 0.837444 0.479016 C\n0.837444 0.841321 0.842219 C\n0.479016 0.842219 0.841321 C\n0.767969 0.409925 0.410984 C\n0.411122 0.410984 0.409925 C\n0.410984 0.411122 0.767969 C\n0.842219 0.479016 0.837444 C\n0.250000 0.250000 0.250000 S\n0.000000 0.000000 0.000000 S\n0.521551 0.779804 0.264479 O\n0.987909 0.725242 0.475811 O\n0.269939 0.766883 0.437632 O\n0.733745 0.803813 0.475578 O\n0.439035 0.763293 0.527546 O\n0.434119 0.187322 0.187564 O\n0.190994 0.187564 0.187322 O\n0.810989 0.981499 0.475182 O\n0.981499 0.810989 0.732330 O\n0.475182 0.732330 0.810989 O\n0.187322 0.434119 0.190994 O\n0.187564 0.190994 0.434119 O\n0.527546 0.270126 0.439035 O\n0.763293 0.439035 0.270126 O\n0.475578 0.986865 0.733745 O\n0.803813 0.733745 0.986864 O\n0.766883 0.269939 0.525546 O\n0.437632 0.525546 0.269939 O\n0.725242 0.987909 0.811039 O\n0.475811 0.811039 0.987909 O\n0.061330 0.061408 0.815304 O\n0.061958 0.815304 0.061408 O\n0.779804 0.521551 0.434166 O\n0.264479 0.434166 0.521551 O\n0.434166 0.264479 0.779804 O\n0.815304 0.061958 0.061330 O\n0.061408 0.061330 0.061958 O\n0.811039 0.475811 0.725242 O\n0.525546 0.437632 0.766883 O\n0.986865 0.475578 0.803813 O\n0.270126 0.527546 0.763293 O\n0.732330 0.475182 0.981499 O\n",
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"volume": 691.3980863251934,
"volume_molar": 7.710549253786938,
"formula_full": "Na8 Co4 C8 S2 O32",
"formula_reduced": "Na4Co2C4SO16",
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"energy": -374.91531642,
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"updated_at": "2021-11-28T01:34:55.938000Z",
"spacegroup": 22
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{
"id": "mp-757764",
"created_at": "2022-09-04T14:40:24.955540Z",
"structure_string": "Li4 Mn4 P4 O20\n1.0\n7.815714 0.000000 0.000000\n0.000000 7.013058 0.000000\n0.000000 3.489132 6.258894\nLi Mn P O\n4 4 4 20\ndirect\n0.560502 0.282212 0.251631 Li\n0.939498 0.782212 0.251631 Li\n0.060502 0.217788 0.748369 Li\n0.439498 0.717788 0.748369 Li\n0.247706 0.499933 0.249863 Mn\n0.252294 0.999933 0.249863 Mn\n0.747706 0.000067 0.750137 Mn\n0.752294 0.500067 0.750137 Mn\n0.605328 0.748769 0.250340 P\n0.105328 0.751231 0.749660 P\n0.894672 0.248769 0.250340 P\n0.394672 0.251231 0.749660 P\n0.323963 0.251215 0.249147 O\n0.005533 0.425267 0.261144 O\n0.735783 0.847226 0.062678 O\n0.763050 0.151866 0.436782 O\n0.495177 0.569487 0.241971 O\n0.176037 0.751215 0.249147 O\n0.494467 0.925267 0.261144 O\n0.764217 0.347226 0.062678 O\n0.995177 0.930513 0.758029 O\n0.263050 0.348134 0.563218 O\n0.736950 0.651866 0.436782 O\n0.004823 0.069487 0.241971 O\n0.235783 0.652774 0.937322 O\n0.505533 0.074733 0.738856 O\n0.823963 0.248785 0.750853 O\n0.504823 0.430513 0.758029 O\n0.236950 0.848134 0.563218 O\n0.264217 0.152774 0.937322 O\n0.994467 0.574733 0.738856 O\n0.676037 0.748785 0.750853 O\n",
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"elements": [
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],
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"formula_full": "Li4 Mn4 P4 O20",
"formula_reduced": "LiMnPO5",
"formula_anonymous": "ABCD5",
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"updated_at": "2021-11-28T01:34:52.224000Z",
"spacegroup": 14
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{
"id": "mp-694964",
"created_at": "2022-09-04T14:40:17.882731Z",
"structure_string": "Na8 Mn2 Al6 Si6 O32\n1.0\n9.269245 0.000000 0.000000\n0.000000 9.162894 0.000000\n0.000000 0.003240 9.213923\nNa Mn Al Si O\n8 2 6 6 32\ndirect\n0.774559 0.773083 0.272174 Na\n0.774559 0.226917 0.727826 Na\n0.726220 0.724956 0.776734 Na\n0.726220 0.275044 0.223266 Na\n0.270811 0.728591 0.227950 Na\n0.270811 0.271409 0.772050 Na\n0.220973 0.776785 0.723512 Na\n0.220973 0.223215 0.276488 Na\n0.029783 0.000000 0.500000 Mn\n0.480676 0.500000 0.000000 Mn\n0.001873 0.750651 0.000836 Al\n0.001873 0.249349 0.999164 Al\n0.749510 0.500000 0.500000 Al\n0.501724 0.000536 0.750698 Al\n0.501724 0.999464 0.249302 Al\n0.249446 0.500000 0.500000 Al\n0.998837 0.499951 0.251163 Si\n0.998837 0.500049 0.748837 Si\n0.751275 0.000000 0.000000 Si\n0.499788 0.250284 0.498739 Si\n0.499788 0.749716 0.501261 Si\n0.253251 0.000000 0.000000 Si\n0.963369 0.356233 0.152005 O\n0.963369 0.643767 0.847995 O\n0.852093 0.536095 0.343982 O\n0.852093 0.463905 0.656018 O\n0.848706 0.856112 0.037275 O\n0.848706 0.143888 0.962725 O\n0.657028 0.964730 0.854068 O\n0.657028 0.035270 0.145932 O\n0.642780 0.652528 0.539213 O\n0.642780 0.347472 0.460787 O\n0.580799 0.645178 0.994848 O\n0.580799 0.354822 0.005152 O\n0.539950 0.846006 0.356941 O\n0.539950 0.153994 0.643059 O\n0.462917 0.845624 0.646402 O\n0.462917 0.154376 0.353598 O\n0.380187 0.503360 0.143054 O\n0.380187 0.496640 0.856946 O\n0.354486 0.655221 0.464508 O\n0.354486 0.344779 0.535492 O\n0.351507 0.961051 0.141568 O\n0.351507 0.038949 0.858432 O\n0.156382 0.854916 0.962821 O\n0.156382 0.145084 0.037179 O\n0.139174 0.539101 0.649637 O\n0.139174 0.460899 0.350363 O\n0.131541 0.041159 0.637080 O\n0.131541 0.958841 0.362920 O\n0.036082 0.646628 0.156861 O\n0.036082 0.353372 0.843139 O\n0.929348 0.861522 0.540861 O\n0.929348 0.138478 0.459139 O\n",
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"formula_full": "Na8 Mn2 Al6 Si6 O32",
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{
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"structure_string": "Ni12 B4 O20\n1.0\n2.991833 0.000000 0.000000\n0.000000 9.120611 0.000000\n0.000000 0.000000 12.315060\nNi B O\n12 4 20\ndirect\n0.500000 0.000000 0.500000 Ni\n0.500000 0.500000 0.000000 Ni\n0.000000 0.240047 0.386416 Ni\n0.000000 0.759953 0.613584 Ni\n0.000000 0.259953 0.886416 Ni\n0.000000 0.740047 0.113584 Ni\n0.000000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.997529 0.219717 Ni\n0.500000 0.002471 0.780283 Ni\n0.500000 0.502471 0.719717 Ni\n0.500000 0.497529 0.280283 Ni\n0.000000 0.273727 0.138843 B\n0.000000 0.726273 0.861157 B\n0.000000 0.226273 0.638843 B\n0.000000 0.773727 0.361157 B\n0.000000 0.350458 0.042093 O\n0.000000 0.649542 0.957907 O\n0.000000 0.149542 0.542093 O\n0.000000 0.850458 0.457907 O\n0.500000 0.108402 0.356854 O\n0.500000 0.891598 0.643146 O\n0.500000 0.391598 0.856854 O\n0.500000 0.608402 0.143146 O\n0.000000 0.349225 0.236445 O\n0.000000 0.650775 0.763555 O\n0.000000 0.150775 0.736445 O\n0.000000 0.849225 0.263555 O\n0.500000 0.383925 0.421841 O\n0.500000 0.616075 0.578159 O\n0.500000 0.116075 0.921841 O\n0.500000 0.883925 0.078159 O\n0.000000 0.121652 0.140295 O\n0.000000 0.878348 0.859705 O\n0.000000 0.378348 0.640295 O\n0.000000 0.621652 0.359705 O\n",
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{
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"structure_string": "Na8 Sn2 S8 O28\n1.0\n-7.719550 0.000000 3.460192\n-0.536774 0.000000 11.060826\n-3.859775 9.933997 1.730096\nNa Sn S O\n8 2 8 28\ndirect\n0.459339 0.379998 0.727900 Na\n0.187239 0.879998 0.272100 Na\n0.827022 0.503359 0.569888 Na\n0.396910 0.003359 0.430112 Na\n0.229178 0.303256 0.607730 Na\n0.836908 0.803256 0.392270 Na\n0.289342 0.558669 0.097394 Na\n0.386736 0.058669 0.902606 Na\n0.870050 0.334376 0.160934 Sn\n0.030984 0.834376 0.839066 Sn\n0.982903 0.200222 0.444445 S\n0.427348 0.700222 0.555555 S\n0.197005 0.580261 0.425152 S\n0.622157 0.080261 0.574848 S\n0.616822 0.757507 0.064138 S\n0.680960 0.257507 0.935862 S\n0.955101 0.016081 0.062037 S\n0.017137 0.516081 0.937963 S\n0.694413 0.427225 0.802691 O\n0.497104 0.927225 0.197309 O\n0.145040 0.355824 0.865878 O\n0.010918 0.855824 0.134122 O\n0.054010 0.756872 0.037217 O\n0.091227 0.256872 0.962783 O\n0.321727 0.789104 0.681833 O\n0.003560 0.289104 0.318167 O\n0.636518 0.033542 0.443101 O\n0.079620 0.533542 0.556899 O\n0.594125 0.230767 0.552096 O\n0.146221 0.730767 0.447904 O\n0.102484 0.595411 0.323207 O\n0.425691 0.095411 0.676793 O\n0.516748 0.554139 0.590327 O\n0.107075 0.054139 0.409673 O\n0.038636 0.245811 0.537736 O\n0.576372 0.745811 0.462264 O\n0.575306 0.217719 0.881098 O\n0.456404 0.717719 0.118902 O\n0.157893 0.572843 0.852415 O\n0.010308 0.072843 0.147585 O\n0.029095 0.481414 0.076929 O\n0.106025 0.981414 0.923071 O\n0.560079 0.344214 0.056859 O\n0.616938 0.844214 0.943141 O\n0.573280 0.539684 0.870364 O\n0.443644 0.039684 0.129636 O\n",
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{
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{
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{
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"structure_string": "Pu8 Sb6\n1.0\n-4.649765 4.649765 4.649765\n4.649765 -4.649765 4.649765\n4.649765 4.649765 -4.649765\nPu Sb\n8 6\ndirect\n0.344595 0.344595 0.344595 Pu\n0.155405 0.500000 0.000000 Pu\n0.000000 0.155405 0.500000 Pu\n0.844595 0.844595 0.844595 Pu\n0.500000 0.000000 0.155405 Pu\n0.655405 0.500000 0.000000 Pu\n0.500000 0.000000 0.655405 Pu\n0.000000 0.655405 0.500000 Pu\n0.125000 0.875000 0.250000 Sb\n0.375000 0.625000 0.750000 Sb\n0.875000 0.250000 0.125000 Sb\n0.625000 0.750000 0.375000 Sb\n0.250000 0.125000 0.875000 Sb\n0.750000 0.375000 0.625000 Sb\n",
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"structure_string": "Sr8 Mn4 Bi4 Pb4 O24\n1.0\n5.417190 5.511825 0.002539\n-5.417330 5.511962 0.002341\n0.000188 2.761088 12.203466\nSr Mn Bi Pb O\n8 4 4 4 24\ndirect\n0.287243 0.792508 0.347760 Sr\n0.786196 0.293181 0.347824 Sr\n0.706915 0.213932 0.652165 Sr\n0.207566 0.712827 0.652257 Sr\n0.708499 0.716190 0.652700 Sr\n0.209166 0.216775 0.652782 Sr\n0.783150 0.790724 0.347248 Sr\n0.283717 0.291385 0.347274 Sr\n0.496782 0.003328 0.500014 Mn\n0.996756 0.503188 0.500010 Mn\n0.996614 0.003223 0.500014 Mn\n0.496466 0.503181 0.499959 Mn\n0.432401 0.406249 0.869828 Bi\n0.932511 0.906303 0.869643 Bi\n0.093720 0.067505 0.130357 Bi\n0.593778 0.567568 0.130174 Bi\n0.604572 0.089695 0.129604 Pb\n0.104185 0.589810 0.129816 Pb\n0.410269 0.895769 0.870194 Pb\n0.910291 0.395454 0.870378 Pb\n0.749382 0.003860 0.494522 O\n0.249185 0.503789 0.494091 O\n0.496207 0.750776 0.505886 O\n0.996168 0.250568 0.505469 O\n0.244347 0.001633 0.505070 O\n0.744332 0.501542 0.505523 O\n0.498480 0.255648 0.494462 O\n0.998455 0.755625 0.495010 O\n0.531951 0.038005 0.311482 O\n0.030125 0.537923 0.311964 O\n0.462221 0.969940 0.688062 O\n0.962004 0.468065 0.688508 O\n0.930240 0.945502 0.697250 O\n0.430070 0.445530 0.697302 O\n0.554441 0.569895 0.302714 O\n0.054597 0.069748 0.302760 O\n0.860024 0.921019 0.139459 O\n0.359946 0.421220 0.139570 O\n0.578798 0.640065 0.860426 O\n0.078982 0.139983 0.860544 O\n0.660948 0.246750 0.855566 O\n0.161167 0.746601 0.855547 O\n0.253391 0.838850 0.144456 O\n0.753344 0.339070 0.144357 O\n",
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