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{
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{
"id": "mp-542465",
"created_at": "2022-09-04T14:40:13.660265Z",
"structure_string": "Pr20 Si16\n1.0\n7.961405 0.000000 0.000000\n0.000000 7.961405 0.000000\n0.000000 0.000000 15.234631\nPr Si\n20 16\ndirect\n0.309766 0.309766 0.000000 Pr\n0.190234 0.809766 0.250000 Pr\n0.809766 0.190234 0.750000 Pr\n0.690234 0.690234 0.500000 Pr\n0.375820 0.010740 0.449032 Pr\n0.489260 0.875820 0.699032 Pr\n0.510740 0.124180 0.199032 Pr\n0.875820 0.489260 0.300968 Pr\n0.124180 0.510740 0.800968 Pr\n0.624180 0.989260 0.949032 Pr\n0.010740 0.375820 0.550968 Pr\n0.989260 0.624180 0.050968 Pr\n0.127642 0.982165 0.875746 Pr\n0.517835 0.627642 0.125746 Pr\n0.482165 0.372358 0.625746 Pr\n0.627642 0.517835 0.874254 Pr\n0.372358 0.482165 0.374254 Pr\n0.872358 0.017835 0.375746 Pr\n0.982165 0.127642 0.124254 Pr\n0.017835 0.872358 0.624254 Pr\n0.197178 0.167766 0.700426 Si\n0.332234 0.697178 0.950426 Si\n0.667766 0.302822 0.450426 Si\n0.697178 0.332234 0.049574 Si\n0.302822 0.667766 0.549574 Si\n0.802822 0.832234 0.200426 Si\n0.167766 0.197178 0.299574 Si\n0.832234 0.802822 0.799574 Si\n0.289241 0.922994 0.059073 Si\n0.577006 0.789241 0.309073 Si\n0.422994 0.210759 0.809073 Si\n0.789241 0.577006 0.690927 Si\n0.210759 0.422994 0.190927 Si\n0.710759 0.077006 0.559073 Si\n0.922994 0.289241 0.940927 Si\n0.077006 0.710759 0.440927 Si\n",
"nsites": 36,
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"density": 5.618962204548146,
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"volume": 965.6313877754981,
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"formula_full": "Pr20 Si16",
"formula_reduced": "Pr5Si4",
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"updated_at": "2021-11-28T01:34:49.117000Z",
"spacegroup": 92
},
{
"id": "mp-1113560",
"created_at": "2022-09-04T14:40:13.660567Z",
"structure_string": "Rb2 Sc1 Cu1 Cl6\n1.0\n0.000000 5.081525 5.081525\n5.081525 0.000000 5.081525\n5.081525 5.081525 0.000000\nRb Sc Cu Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Cu\n0.752627 0.247373 0.247373 Cl\n0.247373 0.247373 0.752627 Cl\n0.247373 0.752627 0.752627 Cl\n0.247373 0.752627 0.247373 Cl\n0.752627 0.247373 0.752627 Cl\n0.752627 0.752627 0.247373 Cl\n",
"nsites": 10,
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"elements": [
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"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-Rb-Sc",
"density": 3.1141480501601158,
"density_atomic": 0.03810551229186413,
"volume": 262.42922345214316,
"volume_molar": 15.803857231662995,
"formula_full": "Rb2 Sc1 Cu1 Cl6",
"formula_reduced": "Rb2ScCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -44.2780045,
"energy_per_atom": -4.42780045,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:59.784000Z",
"spacegroup": 225
},
{
"id": "mp-757968",
"created_at": "2022-09-04T14:40:13.665921Z",
"structure_string": "Li8 Ti4 Co12 O32\n1.0\n8.139315 0.000000 0.000000\n0.000000 8.139315 0.000000\n0.000000 0.000000 8.139315\nLi Ti Co O\n8 4 12 32\ndirect\n0.995093 0.995093 0.995093 Li\n0.254907 0.254907 0.254907 Li\n0.245093 0.745093 0.754907 Li\n0.504907 0.004907 0.495093 Li\n0.495093 0.504907 0.004907 Li\n0.754907 0.245093 0.745093 Li\n0.745093 0.754907 0.245093 Li\n0.004907 0.495093 0.504907 Li\n0.125000 0.875000 0.375000 Ti\n0.375000 0.125000 0.875000 Ti\n0.625000 0.625000 0.625000 Ti\n0.875000 0.375000 0.125000 Ti\n0.125878 0.124122 0.625000 Co\n0.125000 0.374122 0.875878 Co\n0.124122 0.625000 0.125878 Co\n0.375878 0.375000 0.625878 Co\n0.375000 0.625878 0.375878 Co\n0.374122 0.875878 0.125000 Co\n0.625878 0.375878 0.375000 Co\n0.625000 0.125878 0.124122 Co\n0.624122 0.875000 0.874122 Co\n0.875878 0.125000 0.374122 Co\n0.875000 0.874122 0.624122 Co\n0.874122 0.624122 0.875000 Co\n0.111677 0.117118 0.389051 O\n0.110949 0.888323 0.617118 O\n0.108450 0.608450 0.891550 O\n0.132882 0.138323 0.860949 O\n0.117118 0.389051 0.111677 O\n0.141550 0.358450 0.641550 O\n0.139051 0.632882 0.361677 O\n0.138323 0.860949 0.132882 O\n0.361677 0.139051 0.632882 O\n0.360949 0.367118 0.861677 O\n0.358450 0.641550 0.141550 O\n0.382882 0.610949 0.611677 O\n0.367118 0.861677 0.360949 O\n0.391550 0.391550 0.391550 O\n0.389051 0.111677 0.117118 O\n0.388323 0.882882 0.889051 O\n0.611677 0.382882 0.610949 O\n0.610949 0.611677 0.382882 O\n0.608450 0.891550 0.108450 O\n0.632882 0.361677 0.139051 O\n0.617118 0.110949 0.888323 O\n0.641550 0.141550 0.358450 O\n0.639051 0.867118 0.638323 O\n0.638323 0.639051 0.867118 O\n0.861677 0.360949 0.367118 O\n0.860949 0.132882 0.138323 O\n0.858450 0.858450 0.858450 O\n0.882882 0.889051 0.388323 O\n0.867118 0.638323 0.639051 O\n0.891550 0.108450 0.608450 O\n0.889051 0.388323 0.882882 O\n0.888323 0.617118 0.110949 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
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"Ti",
"Co",
"O"
],
"chemical_system": "Co-Li-O-Ti",
"density": 4.515141649203325,
"density_atomic": 0.10385429397236279,
"volume": 539.216991980153,
"volume_molar": 5.798643974800487,
"formula_full": "Li8 Ti4 Co12 O32",
"formula_reduced": "Li2TiCo3O8",
"formula_anonymous": "AB2C3D8",
"energy": -401.34871182,
"energy_per_atom": -7.1669412825,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.894000Z",
"spacegroup": 212
},
{
"id": "mp-768378",
"created_at": "2022-09-04T14:40:13.669435Z",
"structure_string": "Ba8 Y4 Br28\n1.0\n13.409856 0.000000 0.000000\n0.000000 8.623697 0.000000\n0.000000 7.968122 14.340066\nBa Y Br\n8 4 28\ndirect\n0.237054 0.808881 0.476815 Ba\n0.363937 0.413819 0.783055 Ba\n0.863937 0.586181 0.716945 Ba\n0.262946 0.808881 0.976815 Ba\n0.737054 0.191119 0.023185 Ba\n0.136063 0.413819 0.283055 Ba\n0.636063 0.586181 0.216945 Ba\n0.762946 0.191119 0.523185 Ba\n0.701065 0.950331 0.323018 Y\n0.798935 0.950331 0.823018 Y\n0.201065 0.049669 0.176982 Y\n0.298935 0.049669 0.676982 Y\n0.559262 0.985638 0.187653 Br\n0.826716 0.851347 0.219335 Br\n0.270682 0.704297 0.312964 Br\n0.409485 0.841532 0.615903 Br\n0.940738 0.985638 0.687653 Br\n0.084263 0.609520 0.639104 Br\n0.816178 0.851729 0.486717 Br\n0.366801 0.409477 0.582409 Br\n0.673284 0.851347 0.719335 Br\n0.229318 0.704297 0.812964 Br\n0.866801 0.590523 0.917591 Br\n0.316178 0.148271 0.013283 Br\n0.584263 0.390480 0.860896 Br\n0.090515 0.841532 0.115903 Br\n0.909485 0.158468 0.884097 Br\n0.415737 0.609520 0.139104 Br\n0.683822 0.851729 0.986717 Br\n0.133199 0.409477 0.082409 Br\n0.770682 0.295703 0.187036 Br\n0.326716 0.148653 0.280665 Br\n0.633199 0.590523 0.417591 Br\n0.183822 0.148271 0.513283 Br\n0.915737 0.390480 0.360896 Br\n0.059262 0.014362 0.312347 Br\n0.590515 0.158468 0.384097 Br\n0.729318 0.295703 0.687036 Br\n0.173284 0.148653 0.780665 Br\n0.440738 0.014362 0.812347 Br\n",
"nsites": 40,
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"elements": [
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"Y",
"Br"
],
"chemical_system": "Ba-Br-Y",
"density": 3.696487687500178,
"density_atomic": 0.02412077391573181,
"volume": 1658.3215836997501,
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"formula_full": "Ba8 Y4 Br28",
"formula_reduced": "Ba2YBr7",
"formula_anonymous": "AB2C7",
"energy": -183.81786551,
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"updated_at": "2021-11-28T01:34:54.685000Z",
"spacegroup": 14
},
{
"id": "mp-1246901",
"created_at": "2022-09-04T14:40:13.670921Z",
"structure_string": "La2 Mg2 Ti2 S8\n1.0\n6.999775 -0.011559 4.048408\n2.338923 6.261548 4.020464\n0.187958 0.099351 7.770581\nLa Mg Ti S\n2 2 2 8\ndirect\n0.500011 0.499999 0.499964 La\n0.000029 0.499996 0.499994 La\n0.876059 0.874023 0.873944 Mg\n0.123872 0.126046 0.126120 Mg\n0.499998 0.499996 0.999987 Ti\n0.500008 0.999988 0.500011 Ti\n0.709740 0.759259 0.759626 S\n0.273062 0.217866 0.735793 S\n0.273263 0.735810 0.217630 S\n0.728793 0.240757 0.240266 S\n0.726701 0.264194 0.782347 S\n0.271213 0.759229 0.759721 S\n0.290285 0.240714 0.240376 S\n0.726970 0.782118 0.264222 S\n",
"nsites": 14,
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"elements": [
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"S"
],
"chemical_system": "La-Mg-S-Ti",
"density": 3.3725183801687155,
"density_atomic": 0.041895892857506355,
"volume": 334.16163363831174,
"volume_molar": 14.374059959724743,
"formula_full": "La2 Mg2 Ti2 S8",
"formula_reduced": "LaMgTiS4",
"formula_anonymous": "ABCD4",
"energy": -87.3095111,
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"updated_at": "2021-11-28T01:34:48.376000Z",
"spacegroup": 74
},
{
"id": "mp-1215558",
"created_at": "2022-09-04T14:40:13.672456Z",
"structure_string": "Zn1 Ag2 Ge1 S4\n1.0\n-2.899352 2.899352 5.262471\n2.899352 -2.899352 5.262471\n2.899352 2.899352 -5.262471\nZn Ag Ge S\n1 2 1 4\ndirect\n0.750000 0.250000 0.500000 Zn\n0.500000 0.500000 0.000000 Ag\n0.250000 0.750000 0.500000 Ag\n0.000000 0.000000 0.000000 Ge\n0.088478 0.116318 0.450017 S\n0.666301 0.638461 0.549983 S\n0.883682 0.333699 0.972160 S\n0.361539 0.911522 0.027840 S\n",
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],
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"volume": 176.95041939490488,
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"formula_full": "Zn1 Ag2 Ge1 S4",
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"energy": -33.15516237,
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"spacegroup": 82
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{
"id": "mp-1103034",
"created_at": "2022-09-04T14:40:13.713614Z",
"structure_string": "Sc4 Co4 Si4\n1.0\n3.975642 0.000000 0.000000\n0.000000 6.392415 0.000000\n0.000000 0.000000 6.867078\nSc Co Si\n4 4 4\ndirect\n0.250000 0.995867 0.304801 Sc\n0.250000 0.495867 0.195199 Sc\n0.750000 0.004133 0.695199 Sc\n0.750000 0.504133 0.804801 Sc\n0.250000 0.152752 0.939650 Co\n0.250000 0.652752 0.560350 Co\n0.750000 0.847248 0.060350 Co\n0.750000 0.347248 0.439650 Co\n0.250000 0.292797 0.609758 Si\n0.250000 0.792797 0.890242 Si\n0.750000 0.707203 0.390242 Si\n0.750000 0.207203 0.109758 Si\n",
"nsites": 12,
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"elements": [
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"Si"
],
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"density": 5.022908350077268,
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"volume": 174.51960135351513,
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"formula_full": "Sc4 Co4 Si4",
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"formula_anonymous": "ABC",
"energy": -85.29709098,
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"updated_at": "2021-11-28T01:34:48.426000Z",
"spacegroup": 62
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{
"id": "mp-1218233",
"created_at": "2022-09-04T14:40:13.674861Z",
"structure_string": "Ta12 Mn4 Fe2 O36\n1.0\n3.424396 9.961122 0.000000\n-3.424396 9.961122 0.000000\n0.000000 6.453994 9.617454\nTa Mn Fe O\n12 4 2 36\ndirect\n0.112199 0.112199 0.609747 Ta\n0.443791 0.443791 0.944645 Ta\n0.776548 0.776548 0.277709 Ta\n0.110284 0.110284 0.111352 Ta\n0.443710 0.443710 0.442930 Ta\n0.776743 0.776743 0.776788 Ta\n0.887801 0.887801 0.390253 Ta\n0.223452 0.223452 0.722291 Ta\n0.556209 0.556209 0.055355 Ta\n0.223257 0.223257 0.223212 Ta\n0.556290 0.556290 0.557070 Ta\n0.889716 0.889716 0.888648 Ta\n0.666452 0.666452 0.166257 Mn\n0.333548 0.333548 0.833743 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.666377 0.666377 0.667453 Fe\n0.333623 0.333623 0.332547 Fe\n0.398792 0.813921 0.606156 O\n0.731236 0.146554 0.940467 O\n0.065599 0.480390 0.271727 O\n0.813921 0.398792 0.606156 O\n0.146554 0.731236 0.940467 O\n0.480390 0.065599 0.271727 O\n0.007182 0.007182 0.300752 O\n0.342082 0.342082 0.634499 O\n0.674803 0.674803 0.967978 O\n0.869768 0.869768 0.577414 O\n0.203803 0.203803 0.910402 O\n0.536696 0.536696 0.243142 O\n0.601208 0.186079 0.393844 O\n0.934401 0.519610 0.728273 O\n0.268764 0.853446 0.059533 O\n0.186079 0.601208 0.393844 O\n0.519610 0.934401 0.728273 O\n0.853446 0.268764 0.059533 O\n0.992818 0.992818 0.699248 O\n0.325197 0.325197 0.032022 O\n0.657918 0.657918 0.365501 O\n0.130232 0.130232 0.422586 O\n0.463304 0.463304 0.756858 O\n0.796197 0.796197 0.089598 O\n0.982463 0.349898 0.167061 O\n0.650102 0.017537 0.832939 O\n0.316524 0.683476 0.500000 O\n0.349898 0.982463 0.167061 O\n0.017537 0.650102 0.832939 O\n0.683476 0.316524 0.500000 O\n0.893372 0.893372 0.211945 O\n0.562332 0.562332 0.875015 O\n0.230838 0.230838 0.539851 O\n0.769162 0.769162 0.460149 O\n0.437668 0.437668 0.124985 O\n0.106628 0.106628 0.788055 O\n",
"nsites": 54,
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"elements": [
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"O"
],
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"density": 7.791974741901895,
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"volume": 656.1186063059988,
"volume_molar": 7.317108523018053,
"formula_full": "Ta12 Mn4 Fe2 O36",
"formula_reduced": "Ta6Mn2FeO18",
"formula_anonymous": "AB2C6D18",
"energy": -538.88618163,
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"spacegroup": 12
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{
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