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"structure_string": "S8 I8 O24 F8\n1.0\n5.720449 0.000000 0.000000\n0.000000 12.506801 0.000000\n0.000000 0.000000 13.712734\nS I O F\n8 8 24 8\ndirect\n0.840851 0.899826 0.990926 S\n0.340851 0.600174 0.009074 S\n0.159149 0.399826 0.509074 S\n0.659149 0.100174 0.490926 S\n0.540836 0.677559 0.669075 S\n0.040836 0.822441 0.330925 S\n0.459164 0.177559 0.830925 S\n0.959164 0.322441 0.169075 S\n0.044607 0.951684 0.657740 I\n0.544607 0.548316 0.342260 I\n0.955393 0.451684 0.842260 I\n0.455393 0.048316 0.157740 I\n0.197867 0.824102 0.803096 I\n0.697867 0.675898 0.196904 I\n0.802133 0.324102 0.696904 I\n0.302133 0.175898 0.303096 I\n0.095310 0.409271 0.205932 O\n0.099060 0.575831 0.984167 O\n0.400940 0.424169 0.484167 O\n0.900940 0.075831 0.515833 O\n0.404690 0.590729 0.705932 O\n0.904690 0.909271 0.294068 O\n0.595310 0.090729 0.794068 O\n0.599060 0.924169 0.015833 O\n0.970377 0.830564 0.054907 O\n0.470377 0.669436 0.945093 O\n0.029623 0.330564 0.445093 O\n0.529623 0.169436 0.554907 O\n0.856869 0.872235 0.885034 O\n0.356869 0.627765 0.114966 O\n0.143131 0.372235 0.614966 O\n0.643131 0.127765 0.385034 O\n0.716433 0.333453 0.146907 O\n0.216433 0.166547 0.853093 O\n0.283567 0.833453 0.353093 O\n0.783567 0.666547 0.646907 O\n0.986695 0.217626 0.229791 O\n0.486695 0.282374 0.770209 O\n0.013305 0.717626 0.270209 O\n0.513305 0.782374 0.729791 O\n0.971860 0.012575 0.996156 F\n0.584014 0.213713 0.929937 F\n0.915986 0.786287 0.429937 F\n0.415986 0.713713 0.570063 F\n0.528140 0.987425 0.496156 F\n0.028140 0.512575 0.503844 F\n0.471860 0.487425 0.003844 F\n0.084014 0.286287 0.070063 F\n",
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"nelements": 4,
"elements": [
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"O",
"F"
],
"chemical_system": "F-I-O-S",
"density": 3.0597216088462065,
"density_atomic": 0.0489261258391063,
"volume": 981.070934531954,
"volume_molar": 12.308640131867023,
"formula_full": "S8 I8 O24 F8",
"formula_reduced": "SIO3F",
"formula_anonymous": "ABCD3",
"energy": -251.23289112000003,
"energy_per_atom": -5.234018565,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.04889112,
"band_gap": 1.9298,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.2e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.275000Z",
"spacegroup": 19
},
{
"id": "mp-3348",
"created_at": "2022-09-04T14:39:06.665869Z",
"structure_string": "Li4 B4 Ir4\n1.0\n0.000000 4.614286 5.257841\n3.094645 0.000000 5.257841\n3.094645 4.614286 0.000000\nLi B Ir\n4 4 4\ndirect\n0.125000 0.625000 0.625000 Li\n0.625000 0.625000 0.625000 Li\n0.625000 0.625000 0.125000 Li\n0.625000 0.125000 0.625000 Li\n0.426317 0.073683 0.426317 B\n0.176317 0.823683 0.176317 B\n0.073683 0.426317 0.073683 B\n0.823683 0.176317 0.823683 B\n0.383108 0.383108 0.116892 Ir\n0.866892 0.866892 0.133108 Ir\n0.133108 0.133108 0.866892 Ir\n0.116892 0.116892 0.383108 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Li",
"B",
"Ir"
],
"chemical_system": "B-Ir-Li",
"density": 9.287770568520017,
"density_atomic": 0.07991502802252964,
"volume": 150.15949186199322,
"volume_molar": 7.535679970358314,
"formula_full": "Li4 B4 Ir4",
"formula_reduced": "LiBIr",
"formula_anonymous": "ABC",
"energy": -75.87292798,
"energy_per_atom": -6.322743998333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.87292798,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005279,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.993000Z",
"spacegroup": 70
}
]
}