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{
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{
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"created_at": "2022-09-04T14:39:20.301958Z",
"structure_string": "Zn6 Cu6 Bi12 O42\n1.0\n8.332755 0.000000 0.000000\n0.000000 10.410169 -0.893709\n0.000000 -0.540531 11.666240\nZn Cu Bi O\n6 6 12 42\ndirect\n0.460955 0.134958 0.585062 Zn\n0.956414 0.500000 0.750000 Zn\n0.460955 0.865042 0.914938 Zn\n0.043586 0.500000 0.250000 Zn\n0.539045 0.865042 0.414938 Zn\n0.539045 0.134958 0.085062 Zn\n0.907255 0.791660 0.423488 Cu\n0.092745 0.208340 0.576512 Cu\n0.408893 0.500000 0.250000 Cu\n0.907255 0.208340 0.076512 Cu\n0.591107 0.500000 0.750000 Cu\n0.092745 0.791660 0.923488 Cu\n0.211824 0.192454 0.301349 Bi\n0.748472 0.168901 0.364267 Bi\n0.251528 0.168901 0.864267 Bi\n0.788176 0.192454 0.801349 Bi\n0.277856 0.516928 0.976212 Bi\n0.748472 0.831099 0.135733 Bi\n0.722144 0.516928 0.476212 Bi\n0.251528 0.831099 0.635733 Bi\n0.277856 0.483072 0.523788 Bi\n0.722144 0.483072 0.023788 Bi\n0.788176 0.807546 0.698651 Bi\n0.211824 0.807546 0.198651 Bi\n0.722753 0.239216 0.989291 O\n0.766412 0.853470 0.319672 O\n0.865669 0.000000 0.750000 O\n0.926420 0.526875 0.113933 O\n0.405785 0.942175 0.551949 O\n0.939531 0.277688 0.686244 O\n0.355467 0.322899 0.966446 O\n0.073580 0.526875 0.613933 O\n0.754114 0.434840 0.839711 O\n0.405785 0.057825 0.948051 O\n0.754114 0.565160 0.660289 O\n0.468825 0.561437 0.874550 O\n0.990085 0.829589 0.068263 O\n0.060469 0.277688 0.186244 O\n0.644533 0.677101 0.033554 O\n0.355467 0.677101 0.533554 O\n0.939531 0.722312 0.813756 O\n0.594215 0.057825 0.448051 O\n0.277247 0.239216 0.489291 O\n0.531175 0.438563 0.125450 O\n0.443956 0.803575 0.263775 O\n0.245886 0.565160 0.160289 O\n0.009915 0.829589 0.568263 O\n0.245886 0.434840 0.339711 O\n0.926420 0.473125 0.386067 O\n0.531175 0.561437 0.374550 O\n0.073580 0.473125 0.886067 O\n0.556044 0.803575 0.763775 O\n0.556044 0.196425 0.736225 O\n0.009915 0.170411 0.931737 O\n0.060469 0.722312 0.313756 O\n0.722753 0.760784 0.510709 O\n0.134331 0.000000 0.250000 O\n0.233588 0.853470 0.819672 O\n0.594215 0.942175 0.051949 O\n0.990085 0.170411 0.431737 O\n0.277247 0.760784 0.010709 O\n0.766412 0.146530 0.180328 O\n0.468825 0.438563 0.625450 O\n0.644533 0.322899 0.466446 O\n0.233588 0.146530 0.680328 O\n0.443956 0.196425 0.236225 O\n",
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"elements": [
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"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Mn-O-P-Rb",
"density": 3.4014715501884707,
"density_atomic": 0.06598604518473264,
"volume": 788.04540951685,
"volume_molar": 9.126385348812143,
"formula_full": "Rb6 Mn6 P6 O20 F14",
"formula_reduced": "Rb3Mn3P3O10F7",
"formula_anonymous": "A3B3C3D7E10",
"energy": -361.4441402,
"energy_per_atom": -6.95084885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -331.2281402,
"band_gap": 0.5783,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9926398,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.378000Z",
"spacegroup": 9
},
{
"id": "mp-34475",
"created_at": "2022-09-04T14:40:40.986105Z",
"structure_string": "Ta8 Mn4 O24\n1.0\n4.793827 0.000000 0.000000\n0.000000 5.200697 0.000000\n0.000000 0.000000 17.416589\nTa Mn O\n8 4 24\ndirect\n0.000000 0.250000 0.218596 Ta\n0.000000 0.250000 0.553984 Ta\n0.500000 0.750000 0.281404 Ta\n0.500000 0.750000 0.946016 Ta\n0.500000 0.250000 0.053984 Ta\n0.500000 0.250000 0.718596 Ta\n0.000000 0.750000 0.446016 Ta\n0.000000 0.750000 0.781404 Ta\n0.000000 0.250000 0.892793 Mn\n0.500000 0.750000 0.607207 Mn\n0.500000 0.250000 0.392793 Mn\n0.000000 0.750000 0.107207 Mn\n0.230586 0.108392 0.128394 O\n0.214633 0.067214 0.465434 O\n0.238072 0.072881 0.787347 O\n0.261928 0.072881 0.287347 O\n0.269414 0.108392 0.628394 O\n0.285367 0.067214 0.965434 O\n0.238072 0.572881 0.212653 O\n0.214633 0.567214 0.534566 O\n0.230586 0.608392 0.871606 O\n0.285367 0.567214 0.034566 O\n0.269414 0.608392 0.371606 O\n0.261928 0.572881 0.712653 O\n0.738072 0.427119 0.287347 O\n0.730586 0.391608 0.628394 O\n0.714633 0.432786 0.965434 O\n0.769414 0.391608 0.128394 O\n0.785367 0.432786 0.465434 O\n0.761928 0.427119 0.787347 O\n0.714633 0.932786 0.034566 O\n0.730586 0.891608 0.371606 O\n0.738072 0.927119 0.712653 O\n0.761928 0.927119 0.212653 O\n0.785367 0.932786 0.534566 O\n0.769414 0.891608 0.871606 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ta",
"density": 7.844687955573806,
"density_atomic": 0.08290781856884008,
"volume": 434.21718990360904,
"volume_molar": 7.263658438919958,
"formula_full": "Ta8 Mn4 O24",
"formula_reduced": "Ta2MnO6",
"formula_anonymous": "AB2C6",
"energy": -361.44066984,
"energy_per_atom": -10.040018606666667,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -338.28066984,
"band_gap": 1.6212999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0002337,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.156000Z",
"spacegroup": 60
}
]
}