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{
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{
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{
"id": "mp-7976",
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"structure_string": "Rb1 Gd1 O2\n1.0\n6.657749 -1.786684 0.000000\n6.657749 1.786684 0.000000\n6.178272 0.000000 3.057257\nRb Gd O\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Gd\n0.774189 0.774189 0.774189 O\n0.225811 0.225811 0.225811 O\n",
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{
"id": "mp-867309",
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"structure_string": "Tb4 V4 B16\n1.0\n3.454503 0.000000 0.000000\n0.000000 6.022297 0.000000\n0.000000 0.000000 11.658734\nTb V B\n4 4 16\ndirect\n0.000000 0.123968 0.151439 Tb\n0.000000 0.876032 0.848561 Tb\n0.000000 0.623968 0.348561 Tb\n0.000000 0.376032 0.651439 Tb\n0.000000 0.127196 0.416936 V\n0.000000 0.872804 0.583064 V\n0.000000 0.627196 0.083064 V\n0.000000 0.372804 0.916936 V\n0.500000 0.477003 0.191706 B\n0.500000 0.522997 0.808294 B\n0.500000 0.977003 0.308294 B\n0.500000 0.022997 0.691706 B\n0.500000 0.285251 0.314619 B\n0.500000 0.714749 0.685381 B\n0.500000 0.785251 0.185381 B\n0.500000 0.214749 0.814619 B\n0.500000 0.363638 0.467379 B\n0.500000 0.636362 0.532621 B\n0.500000 0.863638 0.032621 B\n0.500000 0.136362 0.967379 B\n0.500000 0.385702 0.047192 B\n0.500000 0.614298 0.952808 B\n0.500000 0.885702 0.452808 B\n0.500000 0.114298 0.547192 B\n",
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{
"id": "mp-25417",
"created_at": "2022-09-04T14:41:11.656690Z",
"structure_string": "Li1 Ti1 O2\n1.0\n5.082010 -1.458216 0.000000\n5.082010 1.458216 0.000000\n4.663594 0.000000 2.490805\nLi Ti O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.254010 0.254010 0.254010 O\n0.745990 0.745990 0.745990 O\n",
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"volume": 36.9170592808704,
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"spacegroup": 166
},
{
"id": "mp-759422",
"created_at": "2022-09-04T14:41:11.659764Z",
"structure_string": "Li12 Fe3 O3 F15\n1.0\n5.052489 2.909122 0.000000\n-5.052489 2.909122 0.000000\n0.000000 0.009599 13.270384\nLi Fe O F\n12 3 3 15\ndirect\n0.333709 0.011524 0.654128 Li\n0.333815 0.006771 0.949937 Li\n0.317946 0.317946 0.496889 Li\n0.011524 0.333709 0.654128 Li\n0.006771 0.333815 0.949937 Li\n0.666022 0.666022 0.343144 Li\n0.654987 0.654987 0.660295 Li\n0.661039 0.661039 0.954151 Li\n0.011748 0.665787 0.497848 Li\n0.000155 0.667056 0.792689 Li\n0.665787 0.011748 0.497848 Li\n0.667056 0.000155 0.792689 Li\n0.334230 0.334230 0.148853 Fe\n0.000611 0.667288 0.149092 Fe\n0.667288 0.000611 0.149092 Fe\n0.334270 0.001177 0.136906 O\n0.001177 0.334270 0.136906 O\n0.667847 0.667847 0.126452 O\n0.332985 0.997346 0.495953 F\n0.334065 0.959755 0.813646 F\n0.365101 0.365101 0.288971 F\n0.337515 0.337515 0.643362 F\n0.326980 0.326980 0.990213 F\n0.997346 0.332985 0.495953 F\n0.959755 0.334065 0.813646 F\n0.668634 0.668634 0.480527 F\n0.708549 0.708549 0.817052 F\n0.966717 0.665594 0.289219 F\n0.994025 0.666566 0.649620 F\n0.007827 0.666528 0.990408 F\n0.665594 0.966717 0.289219 F\n0.666566 0.994025 0.649620 F\n0.666528 0.007827 0.990408 F\n",
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"formula_full": "Li12 Fe3 O3 F15",
"formula_reduced": "Li4FeOF5",
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{
"id": "mp-30232",
"created_at": "2022-09-04T14:41:13.061085Z",
"structure_string": "Tb12 Si4 Br12\n1.0\n-5.832973 5.832973 5.832973\n5.832973 -5.832973 5.832973\n5.832973 5.832973 -5.832973\nTb Si Br\n12 4 12\ndirect\n0.262581 0.012581 0.025163 Tb\n0.025163 0.262581 0.012581 Tb\n0.487419 0.750000 0.012581 Tb\n0.750000 0.237419 0.262581 Tb\n0.012581 0.025163 0.262581 Tb\n0.012581 0.487419 0.750000 Tb\n0.237419 0.262581 0.750000 Tb\n0.262581 0.750000 0.237419 Tb\n0.237419 0.474837 0.487419 Tb\n0.474837 0.487419 0.237419 Tb\n0.750000 0.012581 0.487419 Tb\n0.487419 0.237419 0.474837 Tb\n0.000000 0.250000 0.500000 Si\n0.250000 0.500000 0.000000 Si\n0.500000 0.000000 0.250000 Si\n0.250000 0.250000 0.250000 Si\n0.754626 0.745374 0.250000 Br\n0.504626 0.250000 0.995374 Br\n0.250000 0.995374 0.504626 Br\n0.509251 0.504626 0.754626 Br\n0.995374 0.990749 0.745374 Br\n0.745374 0.995374 0.990749 Br\n0.504626 0.754626 0.509251 Br\n0.754626 0.509251 0.504626 Br\n0.995374 0.504626 0.250000 Br\n0.990749 0.745374 0.995374 Br\n0.250000 0.754626 0.745374 Br\n0.745374 0.250000 0.754626 Br\n",
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{
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"structure_string": "Ca1 C2\n1.0\n-1.943269 1.943269 3.201461\n1.943269 -1.943269 3.201461\n1.943269 1.943269 -3.201461\nCa C\n1 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.598597 0.598597 0.000000 C\n0.401403 0.401403 0.000000 C\n",
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{
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"structure_string": "Tl4 H4 C8 O16\n1.0\n6.640601 0.000000 0.000000\n0.000000 6.497663 0.000000\n0.000000 0.938197 10.407422\nTl H C O\n4 4 8 16\ndirect\n0.044959 0.062946 0.191873 Tl\n0.544959 0.437054 0.808127 Tl\n0.955041 0.937054 0.808127 Tl\n0.455041 0.562946 0.191873 Tl\n0.069242 0.443681 0.698458 H\n0.569242 0.056319 0.301542 H\n0.930758 0.556319 0.301542 H\n0.430758 0.943681 0.698458 H\n0.083976 0.416991 0.509214 C\n0.583976 0.083009 0.490786 C\n0.916024 0.583009 0.490786 C\n0.416024 0.916991 0.509214 C\n0.954311 0.555155 0.056845 C\n0.454311 0.944845 0.943155 C\n0.045689 0.444845 0.943155 C\n0.545689 0.055155 0.056845 C\n0.144070 0.370280 0.628922 O\n0.644070 0.129720 0.371078 O\n0.855930 0.629720 0.371078 O\n0.355930 0.870280 0.628922 O\n0.154757 0.335984 0.417925 O\n0.654757 0.164016 0.582075 O\n0.845243 0.664016 0.582075 O\n0.345243 0.835984 0.417925 O\n0.013770 0.486254 0.169075 O\n0.513770 0.013746 0.830925 O\n0.986230 0.513746 0.830925 O\n0.486230 0.986254 0.169075 O\n0.831823 0.701543 0.031366 O\n0.331823 0.798457 0.968634 O\n0.168177 0.298457 0.968634 O\n0.668177 0.201543 0.031366 O\n",
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.52051645,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0932281,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.568000Z",
"spacegroup": 225
},
{
"id": "mp-1003322",
"created_at": "2022-09-04T14:41:13.088503Z",
"structure_string": "Ca4 Mn4 O8\n1.0\n3.268817 0.000406 -4.715300\n0.002561 -6.552093 0.000401\n-3.286097 -0.000992 -4.727317\nCa Mn O\n4 4 8\ndirect\n0.969323 0.884478 0.531720 Ca\n0.469323 0.884473 0.031719 Ca\n0.969302 0.615529 0.031742 Ca\n0.469301 0.615533 0.531742 Ca\n0.470723 0.371105 0.033540 Mn\n0.470791 0.128883 0.533461 Mn\n0.970717 0.371207 0.533526 Mn\n0.970793 0.128799 0.033456 Mn\n0.216183 0.140334 0.278468 O\n0.716174 0.140334 0.778469 O\n0.216278 0.359673 0.778376 O\n0.716269 0.359672 0.278377 O\n0.218774 0.883802 0.781286 O\n0.718769 0.883802 0.281290 O\n0.218919 0.616204 0.281142 O\n0.718914 0.616204 0.781145 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 4.1605961245679834,
"density_atomic": 0.07890635308437405,
"volume": 202.7720123231561,
"volume_molar": 7.632010002490629,
"formula_full": "Ca4 Mn4 O8",
"formula_reduced": "CaMnO2",
"formula_anonymous": "ABC2",
"energy": -126.26102279,
"energy_per_atom": -7.891313924375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.09302279,
"band_gap": 1.7860999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.657000Z",
"spacegroup": 59
}
]
}