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{
"id": "mp-21856",
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"structure_string": "Co8 Si4 O16\n1.0\n4.827577 0.001675 0.003398\n0.002182 6.064362 0.010309\n0.007336 0.018302 10.396246\nCo Si O\n8 4 16\ndirect\n0.000002 0.499999 0.000000 Co\n0.500003 0.000000 0.499999 Co\n0.504629 0.251363 0.774731 Co\n0.993336 0.250763 0.274741 Co\n0.495366 0.748635 0.225275 Co\n0.006756 0.749220 0.725239 Co\n0.500003 0.499997 0.499995 Co\n0.999996 0.000003 0.999998 Co\n0.926792 0.751380 0.406622 Si\n0.426328 0.249104 0.093092 Si\n0.073178 0.248616 0.593372 Si\n0.573683 0.750901 0.906912 Si\n0.714996 0.752097 0.053921 O\n0.215409 0.247784 0.446440 O\n0.285007 0.247913 0.946088 O\n0.784596 0.752208 0.553560 O\n0.233516 0.749193 0.907248 O\n0.733012 0.250698 0.592814 O\n0.266963 0.749304 0.407185 O\n0.766496 0.250808 0.092758 O\n0.221330 0.465910 0.661145 O\n0.722555 0.532953 0.839767 O\n0.780576 0.968533 0.336969 O\n0.280703 0.032349 0.163261 O\n0.778650 0.534068 0.338857 O\n0.277460 0.467052 0.160240 O\n0.219383 0.031475 0.663033 O\n0.719275 0.967659 0.836737 O\n",
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{
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"formula_full": "Ba1 Sm1 Co4 O12",
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{
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"structure_string": "Sr1 H3\n1.0\n0.000000 2.844542 2.844542\n2.844542 0.000000 2.844542\n2.844542 2.844542 0.000000\nSr H\n1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.750000 0.750000 0.750000 H\n0.250000 0.250000 0.250000 H\n0.500000 0.500000 0.500000 H\n",
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{
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"structure_string": "Sm1 Dy1 Fe17\n1.0\n4.799030 -4.250369 0.000000\n4.799030 4.250369 0.000000\n1.034595 0.000000 6.326605\nSm Dy Fe\n1 1 17\ndirect\n0.658039 0.658039 0.658039 Sm\n0.341589 0.341589 0.341589 Dy\n0.656097 0.656097 0.155356 Fe\n0.656097 0.155356 0.656097 Fe\n0.155356 0.656097 0.656097 Fe\n0.343411 0.343411 0.844965 Fe\n0.343411 0.844965 0.343411 Fe\n0.844965 0.343411 0.343411 Fe\n0.000361 0.000361 0.499815 Fe\n0.000361 0.499815 0.000361 Fe\n0.499815 0.000361 0.000361 Fe\n0.707187 0.292299 0.000565 Fe\n0.292299 0.000565 0.707187 Fe\n0.000565 0.707187 0.292299 Fe\n0.707187 0.000565 0.292299 Fe\n0.000565 0.292299 0.707187 Fe\n0.292299 0.707187 0.000565 Fe\n0.096747 0.096747 0.096747 Fe\n0.903650 0.903650 0.903650 Fe\n",
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{
"id": "mp-1223647",
"created_at": "2022-09-04T14:44:02.475924Z",
"structure_string": "In1 Ge1 Te2\n1.0\n7.211688 -2.171224 0.000000\n7.211688 2.171224 0.000000\n6.557998 0.000000 3.703421\nIn Ge Te\n1 1 2\ndirect\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Ge\n0.254540 0.254540 0.254540 Te\n0.745460 0.745460 0.745460 Te\n",
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"density": 6.337861931504774,
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"formula_full": "In1 Ge1 Te2",
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"formula_anonymous": "ABC2",
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},
{
"id": "mp-1245547",
"created_at": "2022-09-04T14:44:03.876140Z",
"structure_string": "Cr2 Te2 N2\n1.0\n3.333510 0.000000 0.000000\n0.000000 3.333510 0.000000\n0.000000 0.000000 9.559413\nCr Te N\n2 2 2\ndirect\n0.500000 0.000000 0.106230 Cr\n0.000000 0.500000 0.893770 Cr\n0.500000 0.000000 0.702444 Te\n0.000000 0.500000 0.297556 Te\n0.500000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n",
"nsites": 6,
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],
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"volume": 106.22695916255988,
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"formula_full": "Cr2 Te2 N2",
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{
"id": "mp-1198512",
"created_at": "2022-09-04T14:44:03.889809Z",
"structure_string": "Eu6 Mg30\n1.0\n5.258360 -9.107748 0.000000\n5.258360 9.107748 0.000000\n0.000000 0.000000 10.844469\nEu Mg\n6 30\ndirect\n0.195073 0.804927 0.250000 Eu\n0.195073 0.390146 0.250000 Eu\n0.609854 0.804927 0.250000 Eu\n0.804927 0.195073 0.750000 Eu\n0.804927 0.609854 0.750000 Eu\n0.390146 0.195073 0.750000 Eu\n0.000000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.333333 0.666667 0.503100 Mg\n0.666667 0.333333 0.496900 Mg\n0.666667 0.333333 0.003100 Mg\n0.333333 0.666667 0.996900 Mg\n0.500000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.568494 0.431506 0.250000 Mg\n0.568494 0.136989 0.250000 Mg\n0.863011 0.431506 0.250000 Mg\n0.431506 0.568494 0.750000 Mg\n0.431506 0.863011 0.750000 Mg\n0.136989 0.568494 0.750000 Mg\n0.838440 0.161560 0.409978 Mg\n0.838440 0.676879 0.409978 Mg\n0.323121 0.161560 0.409978 Mg\n0.161560 0.838440 0.590022 Mg\n0.161560 0.323121 0.590022 Mg\n0.676879 0.838440 0.590022 Mg\n0.161560 0.838440 0.909978 Mg\n0.161560 0.323121 0.909978 Mg\n0.676879 0.838440 0.909978 Mg\n0.838440 0.161560 0.090022 Mg\n0.838440 0.676879 0.090022 Mg\n0.323121 0.161560 0.090022 Mg\n",
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"volume": 1038.722666391968,
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{
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"structure_string": "Li9 Fe4 B8 O24\n1.0\n8.265588 0.000000 0.000000\n2.173088 8.010821 0.000000\n3.278504 2.590172 7.836316\nLi Fe B O\n9 4 8 24\ndirect\n0.667743 0.005498 0.267271 Li\n0.486972 0.316258 0.087530 Li\n0.991501 0.177322 0.920950 Li\n0.158737 0.491464 0.605276 Li\n0.881160 0.489097 0.492907 Li\n0.998824 0.802443 0.084401 Li\n0.495071 0.667119 0.921841 Li\n0.317483 0.988145 0.722222 Li\n0.660427 0.984686 0.613581 Li\n0.491396 0.338235 0.725175 Fe\n0.991780 0.839073 0.727044 Fe\n0.011120 0.164196 0.276291 Fe\n0.511904 0.664925 0.278222 Fe\n0.049046 0.200535 0.577740 B\n0.462404 0.292770 0.435568 B\n0.714503 0.045937 0.912990 B\n0.785159 0.446075 0.090733 B\n0.215455 0.544461 0.904558 B\n0.552279 0.709940 0.566687 B\n0.284349 0.946187 0.080827 B\n0.950604 0.803859 0.429914 B\n0.231599 0.044653 0.190824 O\n0.127531 0.025101 0.622815 O\n0.989579 0.271323 0.434743 O\n0.511551 0.214896 0.316350 O\n0.483672 0.196479 0.599380 O\n0.316113 0.505681 0.007113 O\n0.923862 0.311145 0.092030 O\n0.025830 0.305492 0.670881 O\n0.576203 0.186238 0.907614 O\n0.387292 0.470010 0.414717 O\n0.739347 0.548065 0.195811 O\n0.258101 0.456213 0.786539 O\n0.622154 0.529865 0.602549 O\n0.012202 0.724476 0.571459 O\n0.423148 0.808248 0.094086 O\n0.683701 0.484414 0.987272 O\n0.527907 0.795266 0.405782 O\n0.964243 0.710028 0.330826 O\n0.074398 0.679173 0.908105 O\n0.802288 0.003266 0.028599 O\n0.516805 0.799125 0.677527 O\n0.863703 0.978816 0.400076 O\n0.200354 0.979778 0.963822 O\n0.760573 0.959193 0.791491 O\n",
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{
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{
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"formula_full": "U1 Sn1 Au2",
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"formula_anonymous": "ABC2",
"energy": -22.75836695,
"energy_per_atom": -5.6895917375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.75836695,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1521747,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.066000Z",
"spacegroup": 225
},
{
"id": "mp-569163",
"created_at": "2022-09-04T14:44:07.618418Z",
"structure_string": "Sm8 Co8 Sb24\n1.0\n6.183406 0.000000 0.000000\n0.000000 12.107378 0.000000\n0.000000 0.000000 12.597188\nSm Co Sb\n8 8 24\ndirect\n0.722414 0.250000 0.696456 Sm\n0.750000 0.000000 0.299958 Sm\n0.222414 0.250000 0.303544 Sm\n0.250000 0.000000 0.700042 Sm\n0.750000 0.500000 0.299958 Sm\n0.250000 0.500000 0.700042 Sm\n0.777586 0.750000 0.696456 Sm\n0.277586 0.750000 0.303544 Sm\n0.537460 0.636042 0.899972 Co\n0.537460 0.863958 0.899972 Co\n0.962540 0.136042 0.899972 Co\n0.037460 0.863958 0.100028 Co\n0.462540 0.136042 0.100028 Co\n0.962540 0.363958 0.899972 Co\n0.462540 0.363958 0.100028 Co\n0.037460 0.636042 0.100028 Co\n0.250000 0.000000 0.222822 Sb\n0.250000 0.500000 0.222822 Sb\n0.486265 0.124309 0.497165 Sb\n0.732618 0.250000 0.217347 Sb\n0.385186 0.750000 0.055780 Sb\n0.513735 0.624309 0.502835 Sb\n0.885186 0.750000 0.944220 Sb\n0.114814 0.250000 0.055780 Sb\n0.614814 0.250000 0.944220 Sb\n0.250000 0.500000 0.972180 Sb\n0.750000 0.500000 0.027820 Sb\n0.013735 0.875691 0.497165 Sb\n0.986265 0.375691 0.502835 Sb\n0.767382 0.750000 0.217347 Sb\n0.250000 0.000000 0.972180 Sb\n0.513735 0.875691 0.502835 Sb\n0.750000 0.000000 0.027820 Sb\n0.232618 0.250000 0.782653 Sb\n0.486265 0.375691 0.497165 Sb\n0.750000 0.000000 0.777178 Sb\n0.267382 0.750000 0.782653 Sb\n0.013735 0.624309 0.497165 Sb\n0.986265 0.124309 0.502835 Sb\n0.750000 0.500000 0.777178 Sb\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Sm",
"Co",
"Sb"
],
"chemical_system": "Co-Sb-Sm",
"density": 8.093436626839962,
"density_atomic": 0.042413930061437406,
"volume": 943.0863855827371,
"volume_molar": 14.198497407047194,
"formula_full": "Sm8 Co8 Sb24",
"formula_reduced": "SmCoSb3",
"formula_anonymous": "ABC3",
"energy": -220.81585872,
"energy_per_atom": -5.5203964679999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -216.20785872,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0066836,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.359000Z",
"spacegroup": 57
}
]
}