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{
"id": "mp-1213096",
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{
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{
"id": "mp-1208431",
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"formula_full": "Ta8 Co2",
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{
"id": "mp-22658",
"created_at": "2022-09-04T14:44:29.200555Z",
"structure_string": "Co4 Ni2 S8\n1.0\n0.000000 4.662653 4.662653\n4.662653 0.000000 4.662653\n4.662653 4.662653 0.000000\nCo Ni S\n4 2 8\ndirect\n0.125000 0.125000 0.125000 Co\n0.625000 0.125000 0.125000 Co\n0.125000 0.125000 0.625000 Co\n0.125000 0.625000 0.125000 Co\n0.500000 0.500000 0.500000 Ni\n0.750000 0.750000 0.750000 Ni\n0.365788 0.365788 0.365788 S\n0.347363 0.884212 0.884212 S\n0.884212 0.884212 0.347363 S\n0.884212 0.347363 0.884212 S\n0.365788 0.365788 0.902637 S\n0.365788 0.902637 0.365788 S\n0.884212 0.884212 0.884212 S\n0.902637 0.365788 0.365788 S\n",
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"formula_full": "Co4 Ni2 S8",
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{
"id": "mp-505801",
"created_at": "2022-09-04T14:44:29.533803Z",
"structure_string": "Eu4 Ti4 O14\n1.0\n0.000000 5.161207 5.161207\n5.161207 0.000000 5.161207\n5.161207 5.161207 0.000000\nEu Ti O\n4 4 14\ndirect\n0.125000 0.625000 0.125000 Eu\n0.125000 0.125000 0.625000 Eu\n0.625000 0.125000 0.125000 Eu\n0.125000 0.125000 0.125000 Eu\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.699925 0.699925 0.300075 O\n0.949925 0.550075 0.550075 O\n0.550075 0.949925 0.949925 O\n0.949925 0.949925 0.550075 O\n0.949925 0.550075 0.949925 O\n0.550075 0.949925 0.550075 O\n0.300075 0.699925 0.300075 O\n0.300075 0.699925 0.699925 O\n0.699925 0.300075 0.300075 O\n0.699925 0.300075 0.699925 O\n0.550075 0.550075 0.949925 O\n0.300075 0.300075 0.699925 O\n0.250000 0.250000 0.250000 O\n0.000000 0.000000 0.000000 O\n",
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"elements": [
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"volume": 274.96905970276185,
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"formula_full": "Eu4 Ti4 O14",
"formula_reduced": "Eu2Ti2O7",
"formula_anonymous": "A2B2C7",
"energy": -217.00780617,
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"updated_at": "2021-11-28T01:36:39.274000Z",
"spacegroup": 227
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{
"id": "mp-554354",
"created_at": "2022-09-04T14:44:30.044841Z",
"structure_string": "Mn2 Rh4 O8\n1.0\n5.366422 0.000000 3.098305\n1.788807 5.059511 3.098305\n-1.788807 -5.059511 3.098306\nMn Rh O\n2 4 8\ndirect\n0.875000 0.750000 0.875000 Mn\n0.125000 0.250000 0.125000 Mn\n0.500000 0.500000 0.000000 Rh\n0.500000 0.500000 0.500000 Rh\n0.500000 0.000000 0.500000 Rh\n0.000000 0.000000 0.500000 Rh\n0.736849 0.473697 0.736849 O\n0.736849 0.026303 0.736849 O\n0.736849 0.026303 0.289454 O\n0.263151 0.973697 0.710546 O\n0.263151 0.526303 0.263151 O\n0.289454 0.473697 0.736849 O\n0.263151 0.973697 0.263151 O\n0.710546 0.526303 0.263151 O\n",
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"density": 6.410267702792093,
"density_atomic": 0.0832109415639551,
"volume": 168.24710473008815,
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"formula_full": "Mn2 Rh4 O8",
"formula_reduced": "Mn(RhO2)2",
"formula_anonymous": "AB2C4",
"energy": -106.64603201,
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{
"id": "mp-1638",
"created_at": "2022-09-04T14:44:30.366923Z",
"structure_string": "Sr2 Al4\n1.0\n0.000000 4.144557 4.144557\n4.144557 0.000000 4.144557\n4.144557 4.144557 0.000000\nSr Al\n2 4\ndirect\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sr\n0.125000 0.125000 0.625000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.125000 Al\n0.625000 0.125000 0.125000 Al\n",
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"elements": [
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{
"id": "mp-1208216",
"created_at": "2022-09-04T14:41:47.193454Z",
"structure_string": "Ti2 Co8\n1.0\n-4.084990 -4.084990 0.000000\n-4.084990 0.000000 -4.084990\n0.000000 -4.084990 -4.084990\nTi Co\n2 8\ndirect\n0.000000 0.000000 0.000000 Ti\n0.750000 0.750000 0.750000 Ti\n0.599279 0.599279 0.599279 Co\n0.202161 0.599279 0.599279 Co\n0.599279 0.202161 0.599279 Co\n0.547839 0.150721 0.150721 Co\n0.150721 0.150721 0.150721 Co\n0.599279 0.599279 0.202161 Co\n0.150721 0.547839 0.150721 Co\n0.150721 0.150721 0.547839 Co\n",
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{
"id": "mp-1232072",
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"structure_string": "Sm4 Mg2 Se8\n1.0\n0.000000 5.944593 5.944593\n5.944593 0.000000 5.944593\n5.944593 5.944593 0.000000\nSm Mg Se\n4 2 8\ndirect\n0.625000 0.125000 0.625000 Sm\n0.625000 0.625000 0.125000 Sm\n0.125000 0.625000 0.625000 Sm\n0.625000 0.625000 0.625000 Sm\n0.000000 0.000000 0.000000 Mg\n0.250000 0.250000 0.250000 Mg\n0.378326 0.378326 0.378326 Se\n0.865021 0.378326 0.378326 Se\n0.378326 0.865021 0.378326 Se\n0.378326 0.378326 0.865021 Se\n0.871674 0.871674 0.384979 Se\n0.871674 0.384979 0.871674 Se\n0.384979 0.871674 0.871674 Se\n0.871674 0.871674 0.871674 Se\n",
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{
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"structure_string": "Pr2 Fe4\n1.0\n0.000000 3.741343 3.741343\n3.741343 0.000000 3.741343\n3.741343 3.741343 0.000000\nPr Fe\n2 4\ndirect\n0.500000 0.500000 0.500000 Pr\n0.750000 0.750000 0.750000 Pr\n0.125000 0.125000 0.125000 Fe\n0.625000 0.125000 0.125000 Fe\n0.125000 0.625000 0.125000 Fe\n0.125000 0.125000 0.625000 Fe\n",
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{
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{
"id": "mp-752400",
"created_at": "2022-09-04T14:41:48.363625Z",
"structure_string": "Ce4 Sm4 O14\n1.0\n0.000000 5.520510 5.520510\n5.520510 0.000000 5.520510\n5.520510 5.520510 0.000000\nCe Sm O\n4 4 14\ndirect\n0.125000 0.125000 0.125000 Ce\n0.625000 0.125000 0.125000 Ce\n0.125000 0.625000 0.125000 Ce\n0.125000 0.125000 0.625000 Ce\n0.625000 0.625000 0.125000 Sm\n0.625000 0.625000 0.625000 Sm\n0.625000 0.125000 0.625000 Sm\n0.125000 0.625000 0.625000 Sm\n0.775565 0.224435 0.224435 O\n0.775565 0.224435 0.775565 O\n0.224435 0.775565 0.224435 O\n0.775565 0.775565 0.224435 O\n0.500000 0.500000 0.500000 O\n0.474435 0.025565 0.025565 O\n0.025565 0.025565 0.474435 O\n0.025565 0.474435 0.025565 O\n0.474435 0.474435 0.025565 O\n0.474435 0.025565 0.474435 O\n0.750000 0.750000 0.750000 O\n0.224435 0.775565 0.775565 O\n0.025565 0.474435 0.474435 O\n0.224435 0.224435 0.775565 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ce",
"Sm",
"O"
],
"chemical_system": "Ce-O-Sm",
"density": 6.839305683820426,
"density_atomic": 0.06538153046615475,
"volume": 336.4864640387773,
"volume_molar": 9.21076750125543,
"formula_full": "Ce4 Sm4 O14",
"formula_reduced": "Ce2Sm2O7",
"formula_anonymous": "A2B2C7",
"energy": -195.86281098,
"energy_per_atom": -8.902855044545454,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.24481098,
"band_gap": 2.0295,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002822,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.020000Z",
"spacegroup": 227
}
]
}