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{
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{
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"structure_string": "Cd9 I18\n1.0\n2.167983 -3.755057 0.000000\n2.167983 3.755057 0.000000\n0.000000 0.000000 68.618688\nCd I\n9 18\ndirect\n0.000000 0.000000 0.136196 Cd\n0.000000 0.000000 0.360128 Cd\n0.333333 0.666667 0.801986 Cd\n0.666667 0.333333 0.691479 Cd\n0.666667 0.333333 0.912698 Cd\n0.666667 0.333333 0.025822 Cd\n0.666667 0.333333 0.470765 Cd\n0.666667 0.333333 0.246564 Cd\n0.333333 0.666667 0.581116 Cd\n0.333333 0.666667 0.111220 I\n0.000000 0.000000 0.827078 I\n0.666667 0.333333 0.161134 I\n0.666667 0.333333 0.385187 I\n0.000000 0.000000 0.271540 I\n0.000000 0.000000 0.716585 I\n0.000000 0.000000 0.050787 I\n0.333333 0.666667 0.334899 I\n0.000000 0.000000 0.606192 I\n0.666667 0.333333 0.555936 I\n0.000000 0.000000 0.937801 I\n0.333333 0.666667 0.000779 I\n0.333333 0.666667 0.666271 I\n0.333333 0.666667 0.445559 I\n0.666667 0.333333 0.776814 I\n0.333333 0.666667 0.887531 I\n0.000000 0.000000 0.495858 I\n0.333333 0.666667 0.221574 I\n",
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"formula_full": "Cd9 I18",
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{
"id": "mp-972125",
"created_at": "2022-09-04T14:43:05.375326Z",
"structure_string": "Li2 Tb6\n1.0\n3.512661 -6.084108 0.000000\n3.512661 6.084108 0.000000\n0.000000 0.000000 5.548001\nLi Tb\n2 6\ndirect\n0.666667 0.333333 0.250000 Li\n0.333333 0.666667 0.750000 Li\n0.831022 0.168978 0.750000 Tb\n0.337956 0.168978 0.750000 Tb\n0.831022 0.662044 0.750000 Tb\n0.168978 0.831022 0.250000 Tb\n0.662044 0.831022 0.250000 Tb\n0.168978 0.337956 0.250000 Tb\n",
"nsites": 8,
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"spacegroup": 194
},
{
"id": "mp-1183360",
"created_at": "2022-09-04T14:40:37.051280Z",
"structure_string": "Ba3 Te1\n1.0\n-2.677692 2.677692 6.702670\n2.677692 -2.677692 6.702670\n2.677692 2.677692 -6.702670\nBa Te\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Te\n",
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{
"id": "mp-1186530",
"created_at": "2022-09-04T14:40:41.859349Z",
"structure_string": "Pm3 Sm1\n1.0\n5.168314 0.000000 0.000000\n0.000000 5.168314 0.000000\n0.000000 0.000000 5.168314\nPm Sm\n3 1\ndirect\n0.000000 0.500000 0.500000 Pm\n0.500000 0.000000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n0.000000 0.000000 0.000000 Sm\n",
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{
"id": "mp-1075600",
"created_at": "2022-09-04T14:40:37.066544Z",
"structure_string": "Mg10 Si18\n1.0\n6.892768 0.000000 0.000000\n3.311035 6.412408 0.000000\n3.153770 0.142106 12.258861\nMg Si\n10 18\ndirect\n0.499319 0.014280 0.730642 Mg\n0.150902 0.026516 0.368392 Mg\n0.497976 0.360556 0.553326 Mg\n0.647622 0.602818 0.380576 Mg\n0.015934 0.373033 0.544994 Mg\n0.759531 0.908117 0.473410 Mg\n0.459326 0.867936 0.115983 Mg\n0.849984 0.775260 0.895849 Mg\n0.639677 0.200481 0.109457 Mg\n0.482982 0.566957 0.951474 Mg\n0.915127 0.693372 0.168636 Si\n0.143440 0.319180 0.904860 Si\n0.719677 0.211658 0.311300 Si\n0.188200 0.784322 0.702376 Si\n0.421199 0.537290 0.247728 Si\n0.770215 0.226102 0.788096 Si\n0.131822 0.427002 0.291347 Si\n0.748532 0.572286 0.750007 Si\n0.030028 0.170538 0.158057 Si\n0.907723 0.054277 0.613582 Si\n0.093846 0.020351 0.860464 Si\n0.095999 0.883351 0.046315 Si\n0.587102 0.964891 0.284364 Si\n0.143304 0.466626 0.726971 Si\n0.505261 0.172206 0.936590 Si\n0.843439 0.488040 0.056642 Si\n0.563591 0.689334 0.599860 Si\n0.188302 0.623447 0.428526 Si\n",
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{
"id": "mp-1072856",
"created_at": "2022-09-04T14:40:35.599577Z",
"structure_string": "Pr2 Zn4\n1.0\n-2.321221 3.757582 3.776362\n2.321221 -3.757582 3.776362\n2.321221 3.757582 -3.776362\nPr Zn\n2 4\ndirect\n0.709436 0.459436 0.250000 Pr\n0.290564 0.540564 0.750000 Pr\n0.890844 0.834068 0.056776 Zn\n0.109156 0.165932 0.943224 Zn\n0.722708 0.165932 0.556776 Zn\n0.277292 0.834068 0.443224 Zn\n",
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{
"id": "mp-570835",
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"structure_string": "Ni1 Hg4\n1.0\n-3.091848 3.091848 3.091848\n3.091848 -3.091848 3.091848\n3.091848 3.091848 -3.091848\nNi Hg\n1 4\ndirect\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n",
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{
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"structure_string": "Sb17 S27\n1.0\n8.776095 0.000000 0.000000\n-1.008044 8.733113 0.000000\n-1.444706 -3.833188 14.831367\nSb S\n17 27\ndirect\n0.619182 0.336424 0.922354 Sb\n0.121297 0.597355 0.611921 Sb\n0.879379 0.008646 0.801435 Sb\n0.544288 0.054045 0.391194 Sb\n0.052416 0.329313 0.065930 Sb\n0.808072 0.282877 0.611554 Sb\n0.280489 0.997787 0.922505 Sb\n0.526633 0.657974 0.801357 Sb\n0.473893 0.320976 0.194044 Sb\n0.711903 0.999556 0.069066 Sb\n0.212819 0.718875 0.392040 Sb\n0.954813 0.666198 0.929520 Sb\n0.449403 0.952875 0.608135 Sb\n0.139676 0.994074 0.196272 Sb\n0.875562 0.385532 0.388515 Sb\n0.380769 0.657868 0.066126 Sb\n0.802627 0.656855 0.196938 Sb\n0.155290 0.016082 0.774343 S\n0.096882 0.334145 0.650506 S\n0.220094 0.018045 0.355458 S\n0.562679 0.023182 0.875601 S\n0.171269 0.304559 0.222675 S\n0.180080 0.464873 0.460327 S\n0.481945 0.200068 0.538038 S\n0.503104 0.365326 0.774492 S\n0.237082 0.690367 0.882870 S\n0.098104 0.647403 0.121968 S\n0.843260 0.128018 0.459858 S\n0.438523 0.642014 0.642787 S\n0.556126 0.350004 0.356987 S\n0.157783 0.876077 0.537716 S\n0.899723 0.354313 0.881973 S\n0.323658 0.346142 0.005533 S\n0.761456 0.316838 0.127991 S\n0.507167 0.638808 0.223687 S\n0.513287 0.795962 0.463965 S\n0.819203 0.536774 0.536729 S\n0.826703 0.694690 0.775859 S\n0.432247 0.986720 0.127203 S\n0.786530 0.989323 0.642813 S\n0.887957 0.683679 0.357726 S\n0.665937 0.671898 0.001434 S\n0.838219 0.972140 0.222448 S\n0.995144 0.001636 0.000927 S\n",
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{
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"created_at": "2022-09-04T14:40:38.632405Z",
"structure_string": "Li2 Mg4\n1.0\n5.210275 -2.754372 0.000000\n5.210275 2.754372 0.000000\n3.754197 0.000000 4.543076\nLi Mg\n2 4\ndirect\n0.166301 0.166301 0.166301 Li\n0.833699 0.833699 0.833699 Li\n0.331492 0.000000 0.668508 Mg\n0.668508 0.331492 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.668508 0.331492 Mg\n",
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{
"id": "mp-1200096",
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"structure_string": "Sm4 Co34\n1.0\n0.000000 0.000000 -8.076473\n-4.164852 -7.209554 0.000000\n-4.164852 7.209554 0.000000\nSm Co\n4 34\ndirect\n0.750000 0.999927 0.000073 Sm\n0.250000 0.000073 0.999927 Sm\n0.250000 0.666596 0.333404 Sm\n0.750000 0.333404 0.666596 Sm\n0.607225 0.666759 0.333241 Co\n0.392775 0.333241 0.666759 Co\n0.107225 0.333241 0.666759 Co\n0.892775 0.666759 0.333241 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.000000 0.000000 0.500000 Co\n0.750000 0.670852 0.051160 Co\n0.750000 0.380717 0.329372 Co\n0.750000 0.948087 0.619052 Co\n0.750000 0.380948 0.051913 Co\n0.750000 0.948840 0.329148 Co\n0.750000 0.670628 0.619283 Co\n0.250000 0.329148 0.948840 Co\n0.250000 0.619283 0.670628 Co\n0.250000 0.051913 0.380948 Co\n0.250000 0.619052 0.948087 Co\n0.250000 0.051160 0.670852 Co\n0.250000 0.329372 0.380717 Co\n0.478925 0.832787 0.665706 Co\n0.478988 0.832764 0.167236 Co\n0.478925 0.334294 0.167213 Co\n0.521075 0.167213 0.334294 Co\n0.521012 0.167236 0.832764 Co\n0.521075 0.665706 0.832787 Co\n0.978925 0.167213 0.334294 Co\n0.978988 0.167236 0.832764 Co\n0.978925 0.665706 0.832787 Co\n0.021075 0.832787 0.665706 Co\n0.021012 0.832764 0.167236 Co\n0.021075 0.334294 0.167213 Co\n",
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"updated_at": "2021-11-28T01:35:04.391000Z",
"spacegroup": 194
},
{
"id": "mp-9530",
"created_at": "2022-09-04T14:40:38.208593Z",
"structure_string": "Y8 C14\n1.0\n13.773828 0.000000 0.000000\n0.000000 3.722636 0.000000\n0.000000 1.650118 6.273498\nY C\n8 14\ndirect\n0.944913 0.366282 0.261015 Y\n0.444913 0.633718 0.238985 Y\n0.055087 0.633718 0.738985 Y\n0.555087 0.366282 0.761015 Y\n0.662567 0.056049 0.339761 Y\n0.162567 0.943951 0.160239 Y\n0.337433 0.943951 0.660239 Y\n0.837433 0.056049 0.839761 Y\n0.500000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.784207 0.469145 0.076487 C\n0.284207 0.530855 0.423513 C\n0.215793 0.530855 0.923513 C\n0.715793 0.469145 0.576487 C\n0.196601 0.378440 0.452871 C\n0.696601 0.621560 0.047129 C\n0.395389 0.267418 0.949539 C\n0.895389 0.732582 0.550461 C\n0.604611 0.732582 0.050461 C\n0.104611 0.267418 0.449539 C\n0.303399 0.378440 0.952871 C\n0.803399 0.621560 0.547129 C\n",
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"elements": [
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],
"chemical_system": "C-Y",
"density": 4.5396135894412,
"density_atomic": 0.06839237551106833,
"volume": 321.67328354371335,
"volume_molar": 8.80528087378015,
"formula_full": "Y8 C14",
"formula_reduced": "Y4C7",
"formula_anonymous": "A4B7",
"energy": -187.01467628,
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"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -187.01467628,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:03.987000Z",
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}
]
}