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{
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{
"id": "mp-850213",
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"structure_string": "Yb8 Br12 O2\n1.0\n4.733997 -8.199524 0.000000\n4.733997 8.199524 0.000000\n0.000000 0.000000 7.186689\nYb Br O\n8 12 2\ndirect\n0.203565 0.796435 0.002857 Yb\n0.333333 0.666667 0.409930 Yb\n0.203565 0.407129 0.002857 Yb\n0.592871 0.796435 0.002857 Yb\n0.407129 0.203565 0.502857 Yb\n0.666667 0.333333 0.909930 Yb\n0.796435 0.592871 0.502857 Yb\n0.796435 0.203565 0.502857 Yb\n0.137870 0.862130 0.384348 Br\n0.070645 0.535322 0.705707 Br\n0.137870 0.275739 0.384348 Br\n0.464678 0.929355 0.705707 Br\n0.464678 0.535322 0.705707 Br\n0.275739 0.137870 0.884348 Br\n0.724261 0.862130 0.384348 Br\n0.535322 0.464678 0.205707 Br\n0.862130 0.724261 0.884348 Br\n0.535322 0.070645 0.205707 Br\n0.929355 0.464678 0.205707 Br\n0.862130 0.137870 0.884348 Br\n0.333333 0.666667 0.100648 O\n0.666667 0.333333 0.600648 O\n",
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{
"id": "mp-1206471",
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"structure_string": "Lu7 Te2 Rh2\n1.0\n-1.926418 4.694132 7.712352\n1.926418 -4.694132 7.712352\n1.926418 4.694132 -7.712352\nLu Te Rh\n7 2 2\ndirect\n0.546748 0.132409 0.414339 Lu\n0.281930 0.867591 0.414339 Lu\n0.940058 0.315659 0.624399 Lu\n0.308740 0.684341 0.624399 Lu\n0.620655 0.353586 0.267069 Lu\n0.913483 0.646414 0.267069 Lu\n0.998451 0.000000 0.998451 Lu\n0.264747 0.500000 0.764747 Te\n0.660355 0.000000 0.660355 Te\n0.164816 0.236969 0.927846 Rh\n0.690877 0.763031 0.927846 Rh\n",
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"formula_full": "Lu7 Te2 Rh2",
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"formula_anonymous": "A2B2C7",
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"updated_at": "2021-11-28T01:36:38.415000Z",
"spacegroup": 44
},
{
"id": "mp-20419",
"created_at": "2022-09-04T14:48:04.391116Z",
"structure_string": "Ca8 In4 N2\n1.0\n-2.467660 2.467660 14.577122\n2.467660 -2.467660 14.577122\n2.467660 2.467660 -14.577122\nCa In N\n8 4 2\ndirect\n0.168832 0.668832 0.500000 Ca\n0.000796 0.500796 0.500000 Ca\n0.331168 0.831168 0.500000 Ca\n0.418832 0.418832 0.000000 Ca\n0.581168 0.581168 0.000000 Ca\n0.499204 0.999204 0.500000 Ca\n0.749204 0.749204 0.000000 Ca\n0.250796 0.250796 0.000000 Ca\n0.909502 0.909502 0.000000 In\n0.659502 0.159502 0.500000 In\n0.090498 0.090498 0.000000 In\n0.840498 0.340498 0.500000 In\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n",
"nsites": 14,
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"elements": [
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"In",
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],
"chemical_system": "Ca-In-N",
"density": 3.7784122102979083,
"density_atomic": 0.03942989432059101,
"volume": 355.060550915272,
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"formula_full": "Ca8 In4 N2",
"formula_reduced": "Ca4In2N",
"formula_anonymous": "AB2C4",
"energy": -53.39466512,
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"spacegroup": 141
},
{
"id": "mp-652044",
"created_at": "2022-09-04T14:42:28.566642Z",
"structure_string": "Ce20 Se38\n1.0\n9.394273 0.000000 0.000000\n0.000000 9.394273 0.000000\n0.000000 0.000000 16.667876\nCe Se\n20 38\ndirect\n0.000000 0.500000 0.131078 Ce\n0.198437 0.897083 0.142338 Ce\n0.000000 0.500000 0.631078 Ce\n0.500000 0.000000 0.868922 Ce\n0.102917 0.198437 0.857662 Ce\n0.207090 0.900952 0.630054 Ce\n0.599048 0.707090 0.130054 Ce\n0.801563 0.102917 0.142338 Ce\n0.099048 0.207090 0.369946 Ce\n0.301563 0.602917 0.357662 Ce\n0.900952 0.792910 0.369946 Ce\n0.792910 0.099048 0.630054 Ce\n0.698437 0.397083 0.357662 Ce\n0.602917 0.698437 0.642338 Ce\n0.400952 0.292910 0.130054 Ce\n0.707090 0.400952 0.869946 Ce\n0.500000 0.000000 0.368922 Ce\n0.292910 0.599048 0.869946 Ce\n0.897083 0.801563 0.857662 Ce\n0.397083 0.301563 0.642338 Ce\n0.691411 0.880781 0.500096 Se\n0.500000 0.000000 0.684161 Se\n0.775657 0.578622 0.499789 Se\n0.224343 0.421378 0.499789 Se\n0.808589 0.619219 0.999904 Se\n0.119219 0.691411 0.499904 Se\n0.578622 0.224343 0.500211 Se\n0.000000 0.500000 0.315839 Se\n0.399938 0.303524 0.315146 Se\n0.000000 0.500000 0.815839 Se\n0.421378 0.775657 0.500211 Se\n0.619219 0.191411 0.000096 Se\n0.803524 0.100062 0.815146 Se\n0.724343 0.921378 0.000211 Se\n0.902100 0.798792 0.677371 Se\n0.701208 0.402100 0.177371 Se\n0.078622 0.724343 0.999789 Se\n0.298792 0.597900 0.177371 Se\n0.097900 0.201208 0.677371 Se\n0.880781 0.308589 0.499904 Se\n0.275657 0.078622 0.000211 Se\n0.798792 0.097900 0.322629 Se\n0.100062 0.196476 0.184854 Se\n0.597900 0.701208 0.822629 Se\n0.191411 0.380781 0.999904 Se\n0.000000 0.000000 0.500000 Se\n0.308589 0.119219 0.500096 Se\n0.201208 0.902100 0.322629 Se\n0.921378 0.275657 0.999789 Se\n0.696476 0.399938 0.684854 Se\n0.380781 0.808589 0.000096 Se\n0.402100 0.298792 0.822629 Se\n0.196476 0.899938 0.815146 Se\n0.303524 0.600062 0.684854 Se\n0.600062 0.696476 0.315146 Se\n0.899938 0.803524 0.184854 Se\n0.500000 0.000000 0.184161 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 58,
"nelements": 2,
"elements": [
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"Se"
],
"chemical_system": "Ce-Se",
"density": 6.550584986231151,
"density_atomic": 0.03942950992523325,
"volume": 1470.9794798357968,
"volume_molar": 15.273181866625434,
"formula_full": "Ce20 Se38",
"formula_reduced": "Ce10Se19",
"formula_anonymous": "A10B19",
"energy": -365.59675395,
"energy_per_atom": -6.303392309482758,
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"updated_at": "2021-11-28T01:35:47.703000Z",
"spacegroup": 86
},
{
"id": "mp-1185501",
"created_at": "2022-09-04T14:39:34.237368Z",
"structure_string": "Lu1 Mg1 Tl2\n1.0\n0.000000 3.701727 3.701727\n3.701727 0.000000 3.701727\n3.701727 3.701727 0.000000\nLu Mg Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Lu\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
"nsites": 4,
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"elements": [
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],
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"density": 9.95261242784679,
"density_atomic": 0.03942909742304606,
"volume": 101.44792200244547,
"volume_molar": 15.27334165270569,
"formula_full": "Lu1 Mg1 Tl2",
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"formula_anonymous": "ABC2",
"energy": -11.45973303,
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"updated_at": "2021-11-28T01:34:27.936000Z",
"spacegroup": 225
},
{
"id": "mp-1147719",
"created_at": "2022-09-04T14:44:26.861001Z",
"structure_string": "Ba2 Cu2 S4\n1.0\n3.377720 -5.587431 0.000000\n3.377720 5.587431 0.000000\n0.000000 0.000000 5.375448\nBa Cu S\n2 2 4\ndirect\n0.650861 0.349139 0.250000 Ba\n0.349139 0.650861 0.750000 Ba\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.666522 0.861830 0.250000 S\n0.333478 0.138170 0.750000 S\n0.138170 0.333478 0.250000 S\n0.861830 0.666522 0.750000 S\n",
"nsites": 8,
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],
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"density_atomic": 0.03942843214841106,
"volume": 202.89926745977382,
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"formula_full": "Ba2 Cu2 S4",
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"energy": -39.20948126,
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"updated_at": "2021-11-28T01:36:41.766000Z",
"spacegroup": 63
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{
"id": "mp-646283",
"created_at": "2022-09-04T14:39:45.299115Z",
"structure_string": "As18 Pb14 S40\n1.0\n25.978664 0.000000 0.000000\n0.000000 8.359604 0.000000\n0.000000 0.018630 8.408709\nAs Pb S\n18 14 40\ndirect\n0.265695 0.621751 0.121208 As\n0.765695 0.378249 0.878792 As\n0.158356 0.262950 0.623215 As\n0.658356 0.737050 0.376785 As\n0.275117 0.272309 0.402020 As\n0.775117 0.727691 0.597980 As\n0.151676 0.887311 0.922983 As\n0.651676 0.112689 0.077017 As\n0.136938 0.881755 0.355216 As\n0.636938 0.118245 0.644784 As\n0.052789 0.566797 0.394988 As\n0.552789 0.433203 0.605012 As\n0.043701 0.554248 0.870249 As\n0.543701 0.445752 0.129751 As\n0.364306 0.928249 0.627481 As\n0.864306 0.071751 0.372519 As\n0.356020 0.933773 0.173588 As\n0.856020 0.066227 0.826412 As\n0.239929 0.650052 0.646051 Pb\n0.739928 0.349948 0.353949 Pb\n0.628010 0.715000 0.880501 Pb\n0.128010 0.285000 0.119499 Pb\n0.273334 0.184000 0.876672 Pb\n0.773334 0.816000 0.123328 Pb\n0.415654 0.537775 0.379051 Pb\n0.915654 0.462225 0.620949 Pb\n0.414230 0.557771 0.884847 Pb\n0.914230 0.442229 0.115153 Pb\n0.507422 0.053178 0.374641 Pb\n0.007422 0.946822 0.625359 Pb\n0.501116 0.054894 0.873848 Pb\n0.001116 0.945106 0.126152 Pb\n0.023435 0.406019 0.649749 S\n0.523435 0.593981 0.350251 S\n0.081999 0.092481 0.361708 S\n0.581999 0.907519 0.638292 S\n0.306747 0.759683 0.324737 S\n0.806747 0.240317 0.675263 S\n0.314673 0.414657 0.595774 S\n0.814673 0.585343 0.404226 S\n0.384394 0.080503 0.396018 S\n0.884394 0.919497 0.603982 S\n0.435360 0.764354 0.625365 S\n0.935360 0.235646 0.374635 S\n0.478830 0.291142 0.624484 S\n0.978830 0.708858 0.375516 S\n0.098677 0.734262 0.568758 S\n0.598677 0.265738 0.431242 S\n0.098231 0.726893 0.163175 S\n0.311977 0.388719 0.156420 S\n0.598231 0.273107 0.836825 S\n0.519715 0.612087 0.925532 S\n0.092675 0.074009 0.861973 S\n0.592675 0.925991 0.138027 S\n0.201328 0.026348 0.095588 S\n0.701328 0.973652 0.904412 S\n0.214650 0.061831 0.614251 S\n0.714650 0.938169 0.385749 S\n0.191661 0.418083 0.831107 S\n0.691661 0.581917 0.168893 S\n0.199495 0.418562 0.390817 S\n0.699495 0.581438 0.609183 S\n0.306572 0.728262 0.907877 S\n0.806572 0.271738 0.092123 S\n0.974048 0.724109 0.871842 S\n0.474048 0.275891 0.128158 S\n0.928346 0.212778 0.862232 S\n0.428346 0.787222 0.137768 S\n0.887895 0.906238 0.182752 S\n0.387895 0.093762 0.817248 S\n0.811977 0.611281 0.843580 S\n0.019715 0.387913 0.074468 S\n",
"nsites": 72,
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"volume": 1826.1306305385162,
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"formula_full": "As18 Pb14 S40",
"formula_reduced": "As9Pb7S20",
"formula_anonymous": "A7B9C20",
"energy": -339.91232324,
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{
"id": "mp-570706",
"created_at": "2022-09-04T14:47:43.989499Z",
"structure_string": "Cs2 Ti2 Cu6 Se8\n1.0\n7.854820 0.000000 0.000000\n0.000000 5.825407 0.000000\n0.000000 2.917717 9.977414\nCs Ti Cu Se\n2 2 6 8\ndirect\n0.250000 0.178419 0.621990 Cs\n0.750000 0.821581 0.378010 Cs\n0.750000 0.351958 0.794683 Ti\n0.250000 0.648042 0.205317 Ti\n0.505778 0.722104 0.997867 Cu\n0.750000 0.850098 0.800339 Cu\n0.250000 0.149902 0.199661 Cu\n0.494222 0.277896 0.002133 Cu\n0.005778 0.277896 0.002133 Cu\n0.994222 0.722104 0.997867 Cu\n0.496882 0.597711 0.789219 Se\n0.996882 0.402289 0.210781 Se\n0.003118 0.597711 0.789219 Se\n0.503118 0.402289 0.210781 Se\n0.250000 0.982089 0.996916 Se\n0.750000 0.017911 0.003084 Se\n0.250000 0.798227 0.393814 Se\n0.750000 0.201773 0.606186 Se\n",
"nsites": 18,
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"formula_full": "Cs2 Ti2 Cu6 Se8",
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{
"id": "mp-1208150",
"created_at": "2022-09-04T14:42:50.179595Z",
"structure_string": "Th4 Cr4 Sb12\n1.0\n6.199992 0.000000 0.000000\n0.000000 6.315171 0.000000\n0.000000 0.000000 12.955849\nTh Cr Sb\n4 4 12\ndirect\n0.250000 0.503569 0.307671 Th\n0.750000 0.496431 0.692329 Th\n0.250000 0.003569 0.692329 Th\n0.750000 0.996431 0.307671 Th\n0.000000 0.750000 0.906713 Cr\n0.000000 0.250000 0.093287 Cr\n0.500000 0.250000 0.093287 Cr\n0.500000 0.750000 0.906713 Cr\n0.000000 0.750000 0.501445 Sb\n0.000000 0.250000 0.498555 Sb\n0.500000 0.250000 0.498555 Sb\n0.500000 0.750000 0.501445 Sb\n0.250000 0.595211 0.061235 Sb\n0.750000 0.404789 0.938765 Sb\n0.250000 0.095211 0.938765 Sb\n0.750000 0.904789 0.061235 Sb\n0.250000 0.004521 0.230389 Sb\n0.750000 0.995479 0.769611 Sb\n0.250000 0.504521 0.769611 Sb\n0.750000 0.495479 0.230389 Sb\n",
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{
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{
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{
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"formula_full": "La4 Mg2 Si4",
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}