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{
"id": "mp-3676",
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"structure_string": "Mg1 Cu4 Sn1\n1.0\n0.000000 3.531227 3.531227\n3.531227 0.000000 3.531227\n3.531227 3.531227 0.000000\nMg Cu Sn\n1 4 1\ndirect\n0.250000 0.250000 0.250000 Mg\n0.624533 0.126400 0.624533 Cu\n0.126400 0.624533 0.624533 Cu\n0.624533 0.624533 0.126400 Cu\n0.624533 0.624533 0.624533 Cu\n0.000000 0.000000 0.000000 Sn\n",
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{
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{
"id": "mp-27617",
"created_at": "2022-09-04T14:45:08.057795Z",
"structure_string": "Ce2 Se1 F4\n1.0\n7.796000 -2.079176 0.000000\n7.796000 2.079176 0.000000\n7.241488 0.000000 3.558292\nCe Se F\n2 1 4\ndirect\n0.756198 0.756198 0.756198 Ce\n0.243802 0.243802 0.243802 Ce\n0.000000 0.000000 0.000000 Se\n0.860499 0.860499 0.860499 F\n0.139501 0.139501 0.139501 F\n0.569426 0.569426 0.569426 F\n0.430574 0.430574 0.430574 F\n",
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"formula_full": "Ce2 Se1 F4",
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"formula_anonymous": "AB2C4",
"energy": -49.68498606,
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{
"id": "mp-26571",
"created_at": "2022-09-04T14:45:00.736763Z",
"structure_string": "Li4 Cr4 P8 O28\n1.0\n8.079132 0.000000 0.000000\n0.000000 6.752526 0.000000\n0.000000 2.843562 8.913993\nLi Cr P O\n4 4 8 28\ndirect\n0.886005 0.784590 0.544797 Li\n0.113995 0.215410 0.455203 Li\n0.386005 0.215410 0.955203 Li\n0.613995 0.784590 0.044797 Li\n0.774367 0.280592 0.004367 Cr\n0.725633 0.280592 0.504367 Cr\n0.274367 0.719408 0.495633 Cr\n0.225633 0.719408 0.995633 Cr\n0.085055 0.463640 0.796817 P\n0.914945 0.536360 0.203183 P\n0.414945 0.463640 0.296817 P\n0.963014 0.053654 0.793353 P\n0.463014 0.946346 0.706647 P\n0.036986 0.946346 0.206647 P\n0.536986 0.053654 0.293353 P\n0.585055 0.536360 0.703183 P\n0.414106 0.605269 0.133139 O\n0.680762 0.071461 0.396124 O\n0.945391 0.151111 0.151388 O\n0.590205 0.090770 0.127804 O\n0.409795 0.909230 0.872196 O\n0.054609 0.848889 0.848612 O\n0.319238 0.928539 0.603876 O\n0.605856 0.773513 0.709551 O\n0.090205 0.909230 0.372196 O\n0.445391 0.848889 0.348612 O\n0.180762 0.928539 0.103876 O\n0.085894 0.605269 0.633139 O\n0.234165 0.489879 0.892251 O\n0.894144 0.773513 0.209551 O\n0.916532 0.474518 0.865339 O\n0.909795 0.090770 0.627804 O\n0.734165 0.510121 0.607749 O\n0.585894 0.394731 0.866861 O\n0.416532 0.525482 0.634661 O\n0.265835 0.489879 0.392251 O\n0.583468 0.474518 0.365339 O\n0.083468 0.525482 0.134661 O\n0.105856 0.226487 0.790449 O\n0.765835 0.510121 0.107749 O\n0.914106 0.394731 0.366861 O\n0.819238 0.071461 0.896124 O\n0.554609 0.151111 0.651388 O\n0.394144 0.226487 0.290449 O\n",
"nsites": 44,
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"elements": [
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"density_atomic": 0.09047933893085175,
"volume": 486.2988669007265,
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"formula_full": "Li4 Cr4 P8 O28",
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{
"id": "mp-1211903",
"created_at": "2022-09-04T14:45:00.742331Z",
"structure_string": "K8 Nd4 Cl20\n1.0\n8.163334 0.000000 0.000000\n0.000000 8.771031 0.000000\n0.000000 0.000000 13.140149\nK Nd Cl\n8 4 20\ndirect\n0.532424 0.499965 0.825532 K\n0.467576 0.500035 0.174468 K\n0.032424 0.500035 0.674468 K\n0.467576 0.999965 0.174468 K\n0.967576 0.499965 0.325532 K\n0.532424 0.000035 0.825532 K\n0.967576 0.000035 0.325532 K\n0.032424 0.999965 0.674468 K\n0.575540 0.750000 0.503788 Nd\n0.424460 0.250000 0.496212 Nd\n0.075540 0.250000 0.996212 Nd\n0.924460 0.750000 0.003788 Nd\n0.826478 0.750000 0.799812 Cl\n0.173522 0.250000 0.200188 Cl\n0.326478 0.250000 0.700188 Cl\n0.673522 0.750000 0.299812 Cl\n0.360695 0.750000 0.668447 Cl\n0.639305 0.250000 0.331553 Cl\n0.860695 0.250000 0.831553 Cl\n0.139305 0.750000 0.168447 Cl\n0.918579 0.750000 0.510751 Cl\n0.081421 0.250000 0.489249 Cl\n0.418579 0.250000 0.989249 Cl\n0.581421 0.750000 0.010751 Cl\n0.654798 0.040904 0.583692 Cl\n0.345202 0.959096 0.416308 Cl\n0.154798 0.959096 0.916308 Cl\n0.345202 0.540904 0.416308 Cl\n0.845202 0.040904 0.083692 Cl\n0.654798 0.459096 0.583692 Cl\n0.845202 0.459096 0.083692 Cl\n0.154798 0.540904 0.916308 Cl\n",
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"density": 2.8218157095947065,
"density_atomic": 0.034011945667401844,
"volume": 940.8459108139127,
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"formula_full": "K8 Nd4 Cl20",
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{
"id": "mp-1176436",
"created_at": "2022-09-04T14:45:00.785604Z",
"structure_string": "Mn1 Fe3 Sb2 P6 O24\n1.0\n7.724391 -4.353118 0.000000\n7.724391 4.353118 0.000000\n5.271171 0.000000 7.129559\nMn Fe Sb P O\n1 3 2 6 24\ndirect\n0.148230 0.148230 0.148230 Mn\n0.850921 0.850921 0.850921 Fe\n0.648924 0.648924 0.648924 Fe\n0.350887 0.350887 0.350887 Fe\n0.999179 0.999179 0.999179 Sb\n0.499875 0.499875 0.499875 Sb\n0.460468 0.040428 0.749207 P\n0.040428 0.749207 0.460468 P\n0.749207 0.460468 0.040428 P\n0.250680 0.541143 0.958952 P\n0.958952 0.250680 0.541143 P\n0.541143 0.958952 0.250680 P\n0.696991 0.494196 0.883274 O\n0.494196 0.883274 0.696991 O\n0.083399 0.733990 0.939954 O\n0.883274 0.696991 0.494196 O\n0.199137 0.386779 0.986976 O\n0.417699 0.562126 0.766784 O\n0.939954 0.083399 0.733990 O\n0.766784 0.417699 0.562126 O\n0.617154 0.006932 0.801851 O\n0.562126 0.766784 0.417699 O\n0.268163 0.058341 0.915100 O\n0.006932 0.801851 0.617154 O\n0.986976 0.199137 0.386779 O\n0.733990 0.939954 0.083399 O\n0.441150 0.232841 0.582232 O\n0.386779 0.986976 0.199137 O\n0.232841 0.582232 0.441150 O\n0.058341 0.915100 0.268163 O\n0.582232 0.441150 0.232841 O\n0.801851 0.617154 0.006932 O\n0.116919 0.302081 0.507037 O\n0.915100 0.268163 0.058341 O\n0.507037 0.116919 0.302081 O\n0.302081 0.507037 0.116919 O\n",
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"formula_full": "Mn1 Fe3 Sb2 P6 O24",
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{
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"structure_string": "K1 Nd1 Hf4 O12\n1.0\n0.000000 -4.061377 -4.112664\n0.000000 -4.061377 4.112664\n-8.257752 0.000000 0.000000\nK Nd Hf O\n1 1 4 12\ndirect\n0.016308 0.983692 0.500000 K\n0.478925 0.521075 -0.000000 Nd\n0.506329 0.007547 0.254918 Hf\n0.506329 0.007547 0.745082 Hf\n0.992453 0.493671 0.745082 Hf\n0.992453 0.493671 0.254918 Hf\n0.240800 0.240634 0.229687 O\n0.759366 0.759200 0.229687 O\n0.759366 0.759200 0.770313 O\n0.240800 0.240634 0.770313 O\n0.272676 0.727324 0.244752 O\n0.714139 0.285861 0.195994 O\n0.714139 0.285861 0.804006 O\n0.272676 0.727324 0.755248 O\n0.484567 0.943200 -0.000000 O\n0.522248 0.016775 0.500000 O\n0.056800 0.515433 0.000000 O\n0.983225 0.477752 0.500000 O\n",
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{
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"structure_string": "Cs3 Fe2 Cl9\n1.0\n3.681033 -6.375737 0.000000\n3.681033 6.375737 0.000000\n0.000000 0.000000 8.964303\nCs Fe Cl\n3 2 9\ndirect\n0.666667 0.333333 0.669445 Cs\n0.000000 0.000000 0.000000 Cs\n0.333333 0.666667 0.330555 Cs\n0.666667 0.333333 0.185651 Fe\n0.333333 0.666667 0.814349 Fe\n0.178755 0.821245 0.684660 Cl\n0.178755 0.357509 0.684660 Cl\n0.500000 0.500000 0.000000 Cl\n0.821245 0.642491 0.315340 Cl\n0.357509 0.178755 0.315340 Cl\n0.642491 0.821245 0.684660 Cl\n0.821245 0.178755 0.315340 Cl\n0.000000 0.500000 0.000000 Cl\n0.500000 0.000000 0.000000 Cl\n",
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{
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