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{
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{
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{
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{
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{
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"formula_full": "Ag1 Cl1 O4",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:42:38.188884Z",
"structure_string": "Zr3 Mn1 F6\n1.0\n-3.370201 -5.066970 -0.035242\n-3.729923 5.881833 2.507809\n2.712469 -1.005583 -6.834831\nZr Mn F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Zr\n0.500000 0.500000 0.000000 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.000000 0.000000 Mn\n0.902338 0.269073 0.081751 F\n0.097662 0.730927 0.918249 F\n0.886753 0.815248 0.624882 F\n0.113247 0.184752 0.375118 F\n0.615258 0.723106 0.910159 F\n0.384742 0.276894 0.089841 F\n",
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"volume": 222.12458293235804,
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{
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"structure_string": "Ce1 P1\n1.0\n3.503340 0.000000 0.000000\n0.000000 3.503340 0.000000\n0.000000 0.000000 3.503340\nCe P\n1 1\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 P\n",
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{
"id": "mp-1224203",
"created_at": "2022-09-04T14:42:37.821367Z",
"structure_string": "K8 B4 As8 H4 O32\n1.0\n7.336934 0.000000 0.000000\n0.000000 7.336934 0.000000\n0.000000 0.000000 15.737440\nK B As H O\n8 4 8 4 32\ndirect\n0.116626 0.542031 0.676269 K\n0.883374 0.457969 0.176269 K\n0.042031 0.383374 0.426269 K\n0.957969 0.616626 0.926269 K\n0.464158 0.880466 0.824935 K\n0.535842 0.119535 0.324935 K\n0.380466 0.035842 0.574935 K\n0.619534 0.964158 0.074935 K\n0.709226 0.288166 0.750578 B\n0.290774 0.711834 0.250578 B\n0.788166 0.790774 0.500578 B\n0.211834 0.209226 0.000578 B\n0.611335 0.565125 0.627038 As\n0.388665 0.434875 0.127038 As\n0.065125 0.888665 0.377038 As\n0.934875 0.111335 0.877038 As\n0.435489 0.394484 0.875211 As\n0.564511 0.605516 0.375211 As\n0.894484 0.064511 0.625211 As\n0.105516 0.935489 0.125211 As\n0.461985 0.437048 0.510186 H\n0.538015 0.562952 0.010186 H\n0.937048 0.038015 0.260186 H\n0.062952 0.961985 0.760186 H\n0.735602 0.471504 0.710472 O\n0.264398 0.528496 0.210472 O\n0.971504 0.764398 0.460472 O\n0.028496 0.235602 0.960472 O\n0.529638 0.265406 0.791781 O\n0.470362 0.734594 0.291781 O\n0.765406 0.970362 0.541781 O\n0.234594 0.029638 0.041781 O\n0.468978 0.727619 0.660128 O\n0.531022 0.272381 0.160128 O\n0.227619 0.031022 0.410128 O\n0.772381 0.968978 0.910128 O\n0.266890 0.527204 0.838165 O\n0.733110 0.472796 0.338165 O\n0.027204 0.233110 0.588165 O\n0.972796 0.766890 0.088165 O\n0.789409 0.633580 0.560489 O\n0.210591 0.366420 0.060489 O\n0.133580 0.710591 0.310489 O\n0.866420 0.289409 0.810489 O\n0.364738 0.210089 0.939600 O\n0.635262 0.789911 0.439600 O\n0.710089 0.135262 0.689600 O\n0.289911 0.864738 0.189600 O\n0.502431 0.388113 0.573065 O\n0.497569 0.611887 0.073065 O\n0.888113 0.997569 0.323065 O\n0.111887 0.002431 0.823065 O\n0.598799 0.511662 0.930183 O\n0.401201 0.488338 0.430183 O\n0.011662 0.901201 0.680183 O\n0.988338 0.098799 0.180183 O\n",
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{
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{
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{
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"id": "mp-555507",
"created_at": "2022-09-04T14:42:26.638595Z",
"structure_string": "Sr20 Al4 Cl2 F50\n1.0\n0.000000 8.306089 8.306089\n8.306089 0.000000 8.306089\n8.306089 8.306089 0.000000\nSr Al Cl F\n20 4 2 50\ndirect\n0.914511 0.914511 0.914511 Sr\n0.305774 0.694226 0.694226 Sr\n0.944226 0.944226 0.555774 Sr\n0.555774 0.944226 0.944226 Sr\n0.335489 0.335489 0.993533 Sr\n0.335489 0.993533 0.335489 Sr\n0.993533 0.335489 0.335489 Sr\n0.944226 0.555774 0.944226 Sr\n0.335489 0.335489 0.335489 Sr\n0.555774 0.555774 0.944226 Sr\n0.694226 0.694226 0.305774 Sr\n0.305774 0.694226 0.305774 Sr\n0.305774 0.305774 0.694226 Sr\n0.944226 0.555774 0.555774 Sr\n0.555774 0.944226 0.555774 Sr\n0.914511 0.256467 0.914511 Sr\n0.256467 0.914511 0.914511 Sr\n0.914511 0.914511 0.256467 Sr\n0.694226 0.305774 0.305774 Sr\n0.694226 0.305774 0.694226 Sr\n0.125000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.625000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Cl\n0.750000 0.750000 0.750000 Cl\n0.087431 0.307037 0.518102 F\n0.482217 0.811053 0.224514 F\n0.087431 0.307037 0.087431 F\n0.162569 0.942963 0.731898 F\n0.025486 0.767783 0.438947 F\n0.518102 0.307037 0.087431 F\n0.162569 0.162569 0.942963 F\n0.087431 0.518102 0.087431 F\n0.250000 0.250000 0.250000 F\n0.224514 0.811053 0.482217 F\n0.482217 0.224514 0.482217 F\n0.307037 0.518102 0.087431 F\n0.162569 0.162569 0.731898 F\n0.025486 0.438947 0.767783 F\n0.767783 0.767783 0.025486 F\n0.767783 0.025486 0.767783 F\n0.731898 0.162569 0.162569 F\n0.438947 0.767783 0.767783 F\n0.162569 0.942963 0.162569 F\n0.942963 0.731898 0.162569 F\n0.811053 0.224514 0.482217 F\n0.000000 0.000000 0.000000 F\n0.942963 0.162569 0.731898 F\n0.087431 0.518102 0.307037 F\n0.087431 0.087431 0.307037 F\n0.811053 0.482217 0.224514 F\n0.518102 0.087431 0.087431 F\n0.482217 0.224514 0.811053 F\n0.811053 0.482217 0.482217 F\n0.767783 0.767783 0.438947 F\n0.731898 0.942963 0.162569 F\n0.224514 0.482217 0.811053 F\n0.767783 0.438947 0.767783 F\n0.482217 0.482217 0.224514 F\n0.767783 0.025486 0.438947 F\n0.307037 0.087431 0.087431 F\n0.731898 0.162569 0.942963 F\n0.162569 0.731898 0.942963 F\n0.482217 0.811053 0.482217 F\n0.438947 0.767783 0.025486 F\n0.767783 0.438947 0.025486 F\n0.087431 0.087431 0.518102 F\n0.025486 0.767783 0.767783 F\n0.162569 0.731898 0.162569 F\n0.942963 0.162569 0.162569 F\n0.307037 0.087431 0.518102 F\n0.224514 0.482217 0.482217 F\n0.438947 0.025486 0.767783 F\n0.518102 0.087431 0.307037 F\n0.482217 0.482217 0.811053 F\n",
"nsites": 76,
"nelements": 4,
"elements": [
"Sr",
"Al",
"Cl",
"F"
],
"chemical_system": "Al-Cl-F-Sr",
"density": 4.174414585343199,
"density_atomic": 0.06631226402366334,
"volume": 1146.0926740923762,
"volume_molar": 9.08148869393302,
"formula_full": "Sr20 Al4 Cl2 F50",
"formula_reduced": "Sr10Al2ClF25",
"formula_anonymous": "AB2C10D25",
"energy": -460.07698952,
"energy_per_atom": -6.053644598947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -435.74898952,
"band_gap": 6.181699999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.09329,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:45Z",
"spacegroup": 227
}
]
}