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{
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{
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{
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"structure_string": "Pr46 Mg8 Pt14\n1.0\n5.113846 -8.857442 0.000000\n5.113846 8.857442 0.000000\n0.000000 0.000000 23.107710\nPr Mg Pt\n46 8 14\ndirect\n0.206009 0.412018 0.720235 Pr\n0.206009 0.793991 0.720235 Pr\n0.793991 0.587982 0.220235 Pr\n0.587982 0.793991 0.720235 Pr\n0.793991 0.206009 0.220235 Pr\n0.412018 0.206009 0.220235 Pr\n0.793634 0.587268 0.946035 Pr\n0.793634 0.206366 0.946035 Pr\n0.206366 0.412732 0.446035 Pr\n0.412732 0.206366 0.946035 Pr\n0.206366 0.793634 0.446035 Pr\n0.587268 0.793634 0.446035 Pr\n0.211828 0.423657 0.990265 Pr\n0.211828 0.788172 0.990265 Pr\n0.788172 0.576343 0.490265 Pr\n0.576343 0.788172 0.990265 Pr\n0.788172 0.211828 0.490265 Pr\n0.423657 0.211828 0.490265 Pr\n0.870758 0.741515 0.635233 Pr\n0.870758 0.129242 0.635233 Pr\n0.129242 0.258485 0.135233 Pr\n0.258485 0.129242 0.635233 Pr\n0.129242 0.870758 0.135233 Pr\n0.741515 0.870758 0.135233 Pr\n0.456369 0.912739 0.856466 Pr\n0.456369 0.543631 0.856466 Pr\n0.543631 0.087261 0.356466 Pr\n0.087261 0.543631 0.856466 Pr\n0.543631 0.456369 0.356466 Pr\n0.912739 0.456369 0.356466 Pr\n0.000000 0.000000 0.998634 Pr\n0.000000 0.000000 0.498634 Pr\n0.461478 0.922955 0.585245 Pr\n0.461478 0.538522 0.585245 Pr\n0.538522 0.077045 0.085245 Pr\n0.077045 0.538522 0.585245 Pr\n0.538522 0.461478 0.085245 Pr\n0.922955 0.461478 0.085245 Pr\n0.797989 0.595977 0.782820 Pr\n0.797989 0.202011 0.782820 Pr\n0.202011 0.404023 0.282820 Pr\n0.404023 0.202011 0.782820 Pr\n0.202011 0.797989 0.282820 Pr\n0.595977 0.797989 0.282820 Pr\n0.666667 0.333333 0.642955 Pr\n0.333333 0.666667 0.142955 Pr\n0.000000 0.000000 0.749814 Mg\n0.000000 0.000000 0.249814 Mg\n0.105993 0.211985 0.863093 Mg\n0.105993 0.894007 0.863093 Mg\n0.894007 0.788015 0.363093 Mg\n0.788015 0.894007 0.863093 Mg\n0.894007 0.105993 0.363093 Mg\n0.211985 0.105993 0.363093 Mg\n0.522341 0.044682 0.710234 Pt\n0.522341 0.477659 0.710234 Pt\n0.477659 0.955318 0.210234 Pt\n0.955318 0.477659 0.710234 Pt\n0.477659 0.522341 0.210234 Pt\n0.044682 0.522341 0.210234 Pt\n0.666667 0.333333 0.861957 Pt\n0.333333 0.666667 0.361957 Pt\n0.143393 0.286786 0.564827 Pt\n0.143393 0.856607 0.564827 Pt\n0.856607 0.713214 0.064827 Pt\n0.713214 0.856607 0.564827 Pt\n0.856607 0.143393 0.064827 Pt\n0.286786 0.143393 0.064827 Pt\n",
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"formula_full": "Sm3 In3 Ni3",
"formula_reduced": "SmInNi",
"formula_anonymous": "ABC",
"energy": -42.80297304,
"energy_per_atom": -4.755885893333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -42.80297304,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049141,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.150000Z",
"spacegroup": 187
},
{
"id": "mp-560639",
"created_at": "2022-09-04T14:41:47.979822Z",
"structure_string": "Sb4 S4 Br12 F24\n1.0\n8.493334 0.000000 0.000000\n0.000000 9.574600 0.000000\n0.000000 0.000000 12.779312\nSb S Br F\n4 4 12 24\ndirect\n0.305566 0.962201 0.191454 Sb\n0.694434 0.462201 0.308546 Sb\n0.194434 0.037799 0.691454 Sb\n0.805566 0.537799 0.808546 Sb\n0.655303 0.026292 0.479272 S\n0.344697 0.526292 0.020728 S\n0.155303 0.473708 0.520728 S\n0.844697 0.973708 0.979272 S\n0.282704 0.681117 0.902166 Br\n0.362748 0.497867 0.621054 Br\n0.150405 0.670119 0.433700 Br\n0.637252 0.997867 0.878946 Br\n0.862748 0.002133 0.378946 Br\n0.349595 0.329881 0.933700 Br\n0.137252 0.502133 0.121054 Br\n0.849595 0.170119 0.066300 Br\n0.782704 0.818883 0.097834 Br\n0.650405 0.829881 0.566300 Br\n0.717296 0.181117 0.597834 Br\n0.217296 0.318883 0.402166 Br\n0.566135 0.453859 0.185343 F\n0.728650 0.355890 0.767595 F\n0.367169 0.119088 0.770368 F\n0.623180 0.278921 0.347512 F\n0.123180 0.221079 0.652488 F\n0.271350 0.855890 0.732405 F\n0.433865 0.953859 0.314657 F\n0.771350 0.644110 0.267595 F\n0.171941 0.966147 0.070105 F\n0.867169 0.380912 0.229632 F\n0.027628 0.952826 0.613753 F\n0.933865 0.546141 0.685343 F\n0.527628 0.547174 0.386247 F\n0.228650 0.144110 0.232405 F\n0.328059 0.033853 0.570105 F\n0.876820 0.721079 0.847512 F\n0.376820 0.778921 0.152488 F\n0.132831 0.880912 0.270368 F\n0.828059 0.466147 0.429895 F\n0.632831 0.619088 0.729632 F\n0.972372 0.452826 0.886247 F\n0.671941 0.533853 0.929895 F\n0.066135 0.046141 0.814657 F\n0.472372 0.047174 0.113753 F\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Sb",
"S",
"Br",
"F"
],
"chemical_system": "Br-F-S-Sb",
"density": 3.2438613486317753,
"density_atomic": 0.042339561975626855,
"volume": 1039.2171753058992,
"volume_molar": 14.223436613413003,
"formula_full": "Sb4 S4 Br12 F24",
"formula_reduced": "SbS(BrF2)3",
"formula_anonymous": "ABC3D6",
"energy": -180.6096211,
"energy_per_atom": -4.104764115909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -163.1136211,
"band_gap": 2.5751,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023017,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:38.685000Z",
"spacegroup": 19
}
]
}