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{
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{
"id": "mp-549970",
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{
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"nsites": 32,
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{
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"structure_string": "Mn1 Pd1\n1.0\n3.012369 0.000000 0.000000\n0.000000 3.012369 0.000000\n0.000000 0.000000 3.370196\nMn Pd\n1 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Pd\n",
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"updated_at": "2021-11-28T01:39:42.797000Z",
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},
{
"id": "mp-1076974",
"created_at": "2022-09-04T14:48:26.217671Z",
"structure_string": "Th4 Tl2\n1.0\n-3.958814 3.958814 3.033688\n3.958814 -3.958814 3.033688\n3.958814 3.958814 -3.033688\nTh Tl\n4 2\ndirect\n0.153058 0.653058 0.806117 Th\n0.846942 0.346942 0.193883 Th\n0.346942 0.153058 0.500000 Th\n0.653058 0.846942 0.500000 Th\n0.250000 0.250000 0.000000 Tl\n0.750000 0.750000 0.000000 Tl\n",
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{
"id": "mp-567337",
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"structure_string": "Li8\n1.0\n-3.430450 3.430450 3.430450\n3.430450 -3.430450 3.430450\n3.430450 3.430450 -3.430450\nLi\n8\ndirect\n0.011942 0.500000 0.000000 Li\n0.000000 0.011942 0.500000 Li\n0.988058 0.988058 0.988058 Li\n0.000000 0.511942 0.500000 Li\n0.511942 0.500000 0.000000 Li\n0.488058 0.488058 0.488058 Li\n0.500000 0.000000 0.011942 Li\n0.500000 0.000000 0.511942 Li\n",
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"updated_at": "2021-11-28T01:39:09.726000Z",
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{
"id": "mp-9901",
"created_at": "2022-09-04T14:48:26.112522Z",
"structure_string": "Sc6 Co4 Si6\n1.0\n1.963037 -4.967497 0.000000\n1.963037 4.967497 0.000000\n0.000000 0.000000 12.802442\nSc Co Si\n6 4 6\ndirect\n0.857025 0.142975 0.750000 Sc\n0.579864 0.420136 0.613107 Sc\n0.579864 0.420136 0.886893 Sc\n0.420136 0.579864 0.113107 Sc\n0.142975 0.857025 0.250000 Sc\n0.420136 0.579864 0.386893 Sc\n0.284734 0.715266 0.583166 Co\n0.715266 0.284734 0.083166 Co\n0.284734 0.715266 0.916834 Co\n0.715266 0.284734 0.416834 Co\n0.836058 0.163942 0.250000 Si\n0.113645 0.886355 0.459230 Si\n0.113645 0.886355 0.040770 Si\n0.886355 0.113645 0.540770 Si\n0.163942 0.836058 0.750000 Si\n0.886355 0.113645 0.959230 Si\n",
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"density": 4.482373087418241,
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"volume": 249.68296419667297,
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"formula_full": "Sc6 Co4 Si6",
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{
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"structure_string": "Nb12\n1.0\n5.374343 0.000000 0.000000\n-1.516425 6.770262 0.000000\n-2.292508 -2.725628 6.234305\nNb\n12\ndirect\n0.069490 0.140393 0.503316 Nb\n0.509667 0.212573 0.340606 Nb\n0.072719 0.731441 0.133756 Nb\n0.046112 0.405816 0.262338 Nb\n0.024193 0.983918 0.882255 Nb\n0.596368 0.925967 0.050041 Nb\n0.683872 0.720414 0.393695 Nb\n0.054694 0.564241 0.697763 Nb\n0.553340 0.563811 0.699148 Nb\n0.428080 0.395001 0.998307 Nb\n0.771339 0.251176 0.789395 Nb\n0.336504 0.880067 0.604147 Nb\n",
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{
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"structure_string": "Fe1 Hg1 C4 S4 N4\n1.0\n-5.643453 5.643453 2.399923\n5.643453 -5.643453 2.399923\n5.643453 5.643453 -2.399923\nFe Hg C S N\n1 1 4 4 4\ndirect\n0.750000 0.250000 0.500000 Fe\n0.000000 0.000000 0.000000 Hg\n0.176685 0.973042 0.354689 C\n0.026958 0.381647 0.203643 C\n0.178004 0.823315 0.796357 C\n0.618353 0.821996 0.645311 C\n0.882010 0.835198 0.280203 S\n0.164802 0.445005 0.046812 S\n0.398193 0.117990 0.953188 S\n0.554995 0.601807 0.719797 S\n0.388841 0.071950 0.412350 N\n0.928050 0.340399 0.316890 N\n0.023509 0.611159 0.683110 N\n0.659601 0.976491 0.587650 N\n",
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{
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"structure_string": "Ti1 Co2 Si1\n1.0\n0.000000 2.876298 2.876298\n2.876298 0.000000 2.876298\n2.876298 2.876298 0.000000\nTi Co Si\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Ti\n0.250000 0.250000 0.250000 Co\n0.750000 0.750000 0.750000 Co\n0.000000 0.000000 0.000000 Si\n",
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{
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"structure_string": "K1 Hf1 Mg14 O15\n1.0\n8.651993 0.000000 0.000000\n0.000000 8.849953 0.000000\n0.000000 0.000000 4.413942\nK Hf Mg O\n1 1 14 15\ndirect\n0.026760 0.000000 -0.000000 K\n0.996623 0.500000 -0.000000 Hf\n0.493981 0.000000 -0.000000 Mg\n0.504924 0.500000 -0.000000 Mg\n0.997440 0.236368 0.500000 Mg\n0.997440 0.763632 0.500000 Mg\n0.502077 0.248819 0.500000 Mg\n0.502077 0.751181 0.500000 Mg\n0.261380 0.000000 0.500000 Mg\n0.257786 0.500000 0.500000 Mg\n0.747568 0.000000 0.500000 Mg\n0.741932 0.500000 0.500000 Mg\n0.263333 0.256302 -0.000000 Mg\n0.263333 0.743698 0.000000 Mg\n0.743065 0.238440 0.000000 Mg\n0.743065 0.761560 -0.000000 Mg\n0.254344 0.500000 -0.000000 O\n0.726993 0.000000 -0.000000 O\n0.746264 0.500000 -0.000000 O\n0.247992 0.255060 0.500000 O\n0.247992 0.744940 0.500000 O\n0.749750 0.251302 0.500000 O\n0.749750 0.748698 0.500000 O\n0.987356 0.000000 0.500000 O\n0.997141 0.500000 0.500000 O\n0.502345 0.000000 0.500000 O\n0.500486 0.500000 0.500000 O\n0.995295 0.271093 -0.000000 O\n0.995295 0.728907 -0.000000 O\n0.503106 0.259663 -0.000000 O\n0.503106 0.740337 -0.000000 O\n",
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{
"id": "mp-1213807",
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"structure_string": "Ce8 Si8 Pd8\n1.0\n5.816555 0.000000 0.000000\n0.000000 7.855241 0.000000\n0.000000 0.359344 10.689303\nCe Si Pd\n8 8 8\ndirect\n0.363305 0.964212 0.138690 Ce\n0.636695 0.035788 0.861310 Ce\n0.863305 0.535788 0.861310 Ce\n0.136695 0.464212 0.138690 Ce\n0.869584 0.824635 0.369162 Ce\n0.130416 0.175365 0.630838 Ce\n0.369584 0.675365 0.630838 Ce\n0.630416 0.324635 0.369162 Ce\n0.864066 0.535238 0.574819 Si\n0.135934 0.464762 0.425181 Si\n0.364066 0.964762 0.425181 Si\n0.635934 0.035238 0.574819 Si\n0.650184 0.619629 0.148689 Si\n0.349816 0.380371 0.851311 Si\n0.150184 0.880371 0.851311 Si\n0.849816 0.119629 0.148689 Si\n0.903428 0.832895 0.051874 Pd\n0.096572 0.167105 0.948126 Pd\n0.403428 0.667105 0.948126 Pd\n0.596572 0.332895 0.051874 Pd\n0.890002 0.818595 0.669377 Pd\n0.109998 0.181405 0.330623 Pd\n0.390002 0.681405 0.330623 Pd\n0.609998 0.318595 0.669377 Pd\n",
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{
"id": "mp-1105892",
"created_at": "2022-09-04T14:48:26.148734Z",
"structure_string": "Sm14 Pd6\n1.0\n0.000000 0.000000 -6.455185\n-5.058376 -8.722967 0.000000\n-5.058376 8.722967 0.000000\nSm Pd\n14 6\ndirect\n0.448551 0.333417 0.666583 Sm\n0.948551 0.666583 0.333417 Sm\n0.246072 0.126513 0.873487 Sm\n0.245547 0.747065 0.873544 Sm\n0.245547 0.126456 0.252935 Sm\n0.746072 0.873487 0.126513 Sm\n0.745547 0.252935 0.126456 Sm\n0.745547 0.873544 0.747065 Sm\n0.445965 0.537790 0.462210 Sm\n0.445188 0.924781 0.462386 Sm\n0.445188 0.537614 0.075219 Sm\n0.945965 0.462210 0.537790 Sm\n0.945188 0.075219 0.537614 Sm\n0.945188 0.462386 0.924781 Sm\n0.190305 0.810944 0.189056 Pd\n0.190319 0.377956 0.188947 Pd\n0.190319 0.811053 0.622044 Pd\n0.690305 0.189056 0.810944 Pd\n0.690319 0.622044 0.811053 Pd\n0.690319 0.188947 0.377956 Pd\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sm",
"Pd"
],
"chemical_system": "Pd-Sm",
"density": 7.997413163212831,
"density_atomic": 0.03510879864219345,
"volume": 569.6577716551137,
"volume_molar": 17.152796429675163,
"formula_full": "Sm14 Pd6",
"formula_reduced": "Sm7Pd3",
"formula_anonymous": "A3B7",
"energy": -107.40733631,
"energy_per_atom": -5.370366815500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.40733631,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:42.702000Z",
"spacegroup": 186
}
]
}