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{
"id": "mp-865573",
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{
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{
"id": "mp-1113550",
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{
"id": "mp-1100161",
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{
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"structure_string": "Cs1 Ac3\n1.0\n5.804523 0.000000 0.000000\n0.000000 5.804523 0.000000\n0.000000 0.000000 5.804523\nCs Ac\n1 3\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.500000 Ac\n0.500000 0.000000 0.500000 Ac\n0.500000 0.500000 0.000000 Ac\n",
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{
"id": "mp-1074026",
"created_at": "2022-09-04T14:47:22.290583Z",
"structure_string": "Mg18 Si10\n1.0\n5.006908 0.000000 0.000000\n1.844601 7.721467 0.000000\n1.612579 1.199249 14.363018\nMg Si\n18 10\ndirect\n0.918186 0.956684 0.322095 Mg\n0.513042 0.908344 0.509979 Mg\n0.489542 0.744004 0.314733 Mg\n0.954216 0.146595 0.490107 Mg\n0.084699 0.493573 0.360961 Mg\n0.575581 0.521142 0.503620 Mg\n0.409126 0.907270 0.797601 Mg\n0.140720 0.481189 0.988653 Mg\n0.710349 0.130612 0.878498 Mg\n0.163275 0.074273 0.987855 Mg\n0.708123 0.523251 0.841020 Mg\n0.569132 0.721087 0.015656 Mg\n0.101404 0.518032 0.642085 Mg\n0.027702 0.257988 0.182610 Mg\n0.703383 0.290973 0.685065 Mg\n0.629976 0.024544 0.136832 Mg\n0.968077 0.883587 0.674156 Mg\n0.454373 0.472868 0.180313 Mg\n0.211018 0.259846 0.802760 Si\n0.282429 0.163770 0.630796 Si\n0.069412 0.757767 0.475553 Si\n0.925344 0.641409 0.176182 Si\n0.961263 0.793966 0.884419 Si\n0.384735 0.123475 0.323436 Si\n0.674409 0.329208 0.021812 Si\n0.181652 0.873954 0.153539 Si\n0.642566 0.341509 0.347550 Si\n0.546115 0.658652 0.672434 Si\n",
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"formula_full": "Mg18 Si10",
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"spacegroup": 1
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{
"id": "mp-1184169",
"created_at": "2022-09-04T14:43:05.286511Z",
"structure_string": "Er1 Lu1 Hg2\n1.0\n0.000000 3.672219 3.672219\n3.672219 0.000000 3.672219\n3.672219 3.672219 0.000000\nEr Lu Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Lu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-1212075",
"created_at": "2022-09-04T14:42:12.299391Z",
"structure_string": "K4 Hg2 H2 Cl8\n1.0\n4.563157 0.000000 0.000000\n0.000000 7.861508 0.000000\n0.000000 0.000000 12.007215\nK Hg H Cl\n4 2 2 8\ndirect\n0.000000 0.094122 0.319132 K\n0.000000 0.905878 0.680868 K\n0.000000 0.405878 0.819132 K\n0.000000 0.594122 0.180868 K\n0.500000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Hg\n0.500000 0.000000 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.227771 0.059117 Cl\n0.000000 0.772229 0.940883 Cl\n0.000000 0.272229 0.559117 Cl\n0.000000 0.727771 0.440883 Cl\n0.500000 0.379673 0.309521 Cl\n0.500000 0.620327 0.690479 Cl\n0.500000 0.120327 0.809521 Cl\n0.500000 0.879673 0.190479 Cl\n",
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{
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{
"id": "mp-1074050",
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"structure_string": "Mg18 Si10\n1.0\n-6.931469 0.000000 0.000000\n3.422489 7.130683 0.000000\n-0.610100 -1.314340 -11.289091\nMg Si\n18 10\ndirect\n0.619493 0.883108 0.700772 Mg\n0.282573 0.895084 0.511548 Mg\n0.780038 0.223422 0.577536 Mg\n0.055354 0.416515 0.379229 Mg\n0.292133 0.271449 0.572827 Mg\n0.527821 0.649768 0.456657 Mg\n0.329985 0.997137 0.143131 Mg\n0.743313 0.100172 0.952953 Mg\n0.130627 0.505544 0.063513 Mg\n0.244934 0.840643 0.877570 Mg\n0.629033 0.794586 0.093106 Mg\n0.686823 0.460327 0.004472 Mg\n0.688195 0.012968 0.337013 Mg\n0.843195 0.630523 0.625409 Mg\n0.909218 0.718897 0.280193 Mg\n0.948148 0.415419 0.807777 Mg\n0.419923 0.414069 0.219360 Mg\n0.415281 0.505911 0.820951 Mg\n0.005239 0.132427 0.166860 Si\n0.913847 0.947102 0.504953 Si\n0.074236 0.084379 0.790616 Si\n0.241671 0.204332 0.988485 Si\n0.315145 0.723586 0.276007 Si\n0.493606 0.176386 0.763058 Si\n0.743503 0.287835 0.188086 Si\n0.819197 0.779185 0.863973 Si\n0.213200 0.578974 0.628858 Si\n0.634216 0.350278 0.404825 Si\n",
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{
"id": "mp-568522",
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"structure_string": "In12 Sn4 I20\n1.0\n9.130321 0.000000 0.000000\n0.000000 9.042695 0.000000\n0.000000 7.507800 17.517415\nIn Sn I\n12 4 20\ndirect\n0.213685 0.930455 0.027865 In\n0.786315 0.069545 0.972135 In\n0.310973 0.108423 0.250802 In\n0.810973 0.891577 0.249198 In\n0.713685 0.069545 0.472135 In\n0.467071 0.388964 0.750592 In\n0.689027 0.891577 0.749198 In\n0.032929 0.388964 0.250592 In\n0.189027 0.108423 0.750802 In\n0.532929 0.611036 0.249408 In\n0.967071 0.611036 0.749408 In\n0.286315 0.930455 0.527865 In\n0.677575 0.391188 0.085797 Sn\n0.322425 0.608812 0.914203 Sn\n0.822425 0.391188 0.585797 Sn\n0.177575 0.608812 0.414203 Sn\n0.667172 0.239826 0.261255 I\n0.030233 0.799435 0.894498 I\n0.668282 0.682120 0.613201 I\n0.648796 0.466229 0.895464 I\n0.851204 0.466229 0.395464 I\n0.986199 0.060955 0.603100 I\n0.332828 0.760174 0.738745 I\n0.168282 0.317880 0.886799 I\n0.351204 0.533771 0.104536 I\n0.167172 0.760174 0.238745 I\n0.513801 0.060955 0.103100 I\n0.148796 0.533771 0.604536 I\n0.486199 0.939045 0.896900 I\n0.832828 0.239826 0.761255 I\n0.469767 0.799435 0.394498 I\n0.969767 0.200565 0.105502 I\n0.331718 0.317880 0.386799 I\n0.013801 0.939045 0.396900 I\n0.530233 0.200565 0.605502 I\n0.831718 0.682120 0.113201 I\n",
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{
"id": "mp-1021155",
"created_at": "2022-09-04T14:46:10.064882Z",
"structure_string": "La2 Mg12 Nb2\n1.0\n5.064935 0.000000 0.000000\n0.000000 6.490500 0.000000\n0.000000 0.000000 11.546401\nLa Mg Nb\n2 12 2\ndirect\n0.000000 0.500000 0.307371 La\n0.000000 0.000000 0.807371 La\n0.000000 0.736090 0.074234 Mg\n0.000000 0.263910 0.074234 Mg\n0.000000 0.000000 0.333284 Mg\n0.500000 0.239249 0.427173 Mg\n0.500000 0.760751 0.427173 Mg\n0.500000 0.000000 0.169283 Mg\n0.000000 0.236090 0.574234 Mg\n0.000000 0.763910 0.574234 Mg\n0.000000 0.500000 0.833284 Mg\n0.500000 0.739249 0.927173 Mg\n0.500000 0.260751 0.927173 Mg\n0.500000 0.500000 0.669283 Mg\n0.500000 0.500000 0.187247 Nb\n0.500000 0.000000 0.687247 Nb\n",
"nsites": 16,
"nelements": 3,
"elements": [
"La",
"Mg",
"Nb"
],
"chemical_system": "La-Mg-Nb",
"density": 3.3041559944040273,
"density_atomic": 0.04215230382580783,
"volume": 379.5759317478626,
"volume_molar": 14.286623063086134,
"formula_full": "La2 Mg12 Nb2",
"formula_reduced": "LaMg6Nb",
"formula_anonymous": "ABC6",
"energy": -46.35556711,
"energy_per_atom": -2.897222944375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.35556711,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0048081,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:19.058000Z",
"spacegroup": 38
}
]
}