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{
"id": "mp-675010",
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{
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{
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"structure_string": "La8 Sb24 Pd8\n1.0\n6.318291 0.000000 0.000000\n0.000000 12.952295 0.000000\n0.000000 0.000000 12.982753\nLa Sb Pd\n8 24 8\ndirect\n0.274109 0.250000 0.190584 La\n0.725891 0.750000 0.809416 La\n0.774109 0.250000 0.809416 La\n0.225891 0.750000 0.190584 La\n0.250000 0.000000 0.800641 La\n0.750000 0.000000 0.199359 La\n0.750000 0.500000 0.199359 La\n0.250000 0.500000 0.800641 La\n0.267603 0.250000 0.726458 Sb\n0.732397 0.750000 0.273542 Sb\n0.767603 0.250000 0.273542 Sb\n0.232397 0.750000 0.726458 Sb\n0.250000 0.000000 0.526008 Sb\n0.750000 0.000000 0.473992 Sb\n0.750000 0.500000 0.473992 Sb\n0.250000 0.500000 0.526008 Sb\n0.421075 0.250000 0.436840 Sb\n0.578925 0.750000 0.563160 Sb\n0.921075 0.250000 0.563160 Sb\n0.078925 0.750000 0.436840 Sb\n0.250000 0.000000 0.265138 Sb\n0.750000 0.000000 0.734862 Sb\n0.750000 0.500000 0.734862 Sb\n0.250000 0.500000 0.265138 Sb\n0.014154 0.120700 0.002516 Sb\n0.985846 0.879300 0.997484 Sb\n0.985846 0.620700 0.997484 Sb\n0.514154 0.379300 0.997484 Sb\n0.014154 0.379300 0.002516 Sb\n0.485846 0.620700 0.002516 Sb\n0.485846 0.879300 0.002516 Sb\n0.514154 0.120700 0.997484 Sb\n0.049145 0.134681 0.397756 Pd\n0.950855 0.865319 0.602244 Pd\n0.950855 0.634681 0.602244 Pd\n0.549145 0.365319 0.602244 Pd\n0.049145 0.365319 0.397756 Pd\n0.450855 0.634681 0.397756 Pd\n0.450855 0.865319 0.397756 Pd\n0.549145 0.134681 0.602244 Pd\n",
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{
"id": "mp-1180887",
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"structure_string": "Na2 Cd2 F6\n1.0\n10.012227 3.916981 13.322641\n-0.710244 3.096176 4.890020\n-5.945552 -4.442484 -5.224996\nNa Cd F\n2 2 6\ndirect\n0.377782 0.716478 0.493716 Na\n0.884066 0.216478 0.506284 Na\n0.225563 0.543443 0.509370 Cd\n0.716193 0.043443 0.490630 Cd\n0.034000 0.650278 0.989341 F\n0.044660 0.150278 0.010659 F\n0.532825 0.447066 0.461405 F\n0.545885 0.638735 0.994280 F\n0.551605 0.138735 0.005720 F\n0.071420 0.947066 0.538595 F\n",
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{
"id": "mp-766236",
"created_at": "2022-09-04T14:43:54.070148Z",
"structure_string": "Gd8 Er8 O24\n1.0\n5.356863 7.576326 0.000000\n-5.356863 7.576326 0.000000\n0.000000 7.576073 7.574367\nGd Er O\n8 8 24\ndirect\n0.501167 0.501201 0.749815 Gd\n0.530384 0.031127 0.969650 Gd\n0.968873 0.469616 0.030350 Gd\n0.280887 0.719113 0.500000 Gd\n0.781716 0.218284 0.500000 Gd\n0.997316 0.998306 0.250004 Gd\n0.498799 0.498833 0.250185 Gd\n0.001694 0.002684 0.749996 Gd\n0.248343 0.248916 0.782109 Er\n0.251124 0.251611 0.282372 Er\n0.751084 0.751657 0.217891 Er\n0.217915 0.782085 0.000000 Er\n0.717229 0.282771 0.000000 Er\n0.031510 0.532066 0.467867 Er\n0.467934 0.968490 0.532133 Er\n0.748389 0.748876 0.717628 Er\n0.729163 0.474945 0.290933 O\n0.525055 0.270837 0.709067 O\n0.774293 0.487102 0.719426 O\n0.268772 0.987208 0.019232 O\n0.991581 0.274606 0.519015 O\n0.491501 0.769134 0.220143 O\n0.770559 0.030659 0.994891 O\n0.969341 0.229441 0.005109 O\n0.047023 0.238628 0.238290 O\n0.253975 0.453574 0.524799 O\n0.546426 0.746025 0.475201 O\n0.761372 0.952977 0.761710 O\n0.958315 0.754519 0.262187 O\n0.458207 0.261820 0.023993 O\n0.245481 0.041685 0.737813 O\n0.738180 0.541793 0.976007 O\n0.231926 0.974315 0.506594 O\n0.025685 0.768074 0.493406 O\n0.012792 0.731228 0.980768 O\n0.512898 0.225707 0.280574 O\n0.725394 0.008419 0.480985 O\n0.230866 0.508499 0.779857 O\n0.268092 0.531238 0.207407 O\n0.468762 0.731908 0.792593 O\n",
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{
"id": "mp-998151",
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"structure_string": "Ca1 Tl1 Cl3\n1.0\n3.819225 3.817633 0.000000\n-3.819225 3.817633 0.000000\n0.000000 0.001788 5.397680\nCa Tl Cl\n1 1 3\ndirect\n0.505417 0.505417 0.484648 Ca\n0.007814 0.007814 0.002696 Tl\n0.503313 0.004760 0.481743 Cl\n0.492979 0.492979 0.984635 Cl\n0.004760 0.503313 0.481743 Cl\n",
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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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"energy_uncorrected": -27.76329458,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0734294,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.321000Z",
"spacegroup": 221
},
{
"id": "mp-20860",
"created_at": "2022-09-04T14:42:49.017807Z",
"structure_string": "Mn3 Sn1 C1\n1.0\n3.893463 0.000000 0.000000\n0.000000 3.893463 0.000000\n0.000000 0.000000 3.893463\nMn Sn C\n3 1 1\ndirect\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.500000 0.500000 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Mn",
"Sn",
"C"
],
"chemical_system": "C-Mn-Sn",
"density": 8.314758135519723,
"density_atomic": 0.08471529911991418,
"volume": 59.02121637937581,
"volume_molar": 7.108681457260374,
"formula_full": "Mn3 Sn1 C1",
"formula_reduced": "Mn3SnC",
"formula_anonymous": "ABC3",
"energy": -40.80548844,
"energy_per_atom": -8.161097688,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.80548844,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0241172,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:49.413000Z",
"spacegroup": 221
}
]
}