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{
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{
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{
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{
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{
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{
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{
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"structure_string": "Sr2 Cl4 O12\n1.0\n0.000000 5.857719 6.361513\n3.820394 0.000000 6.361513\n3.820394 5.857719 0.000000\nSr Cl O\n2 4 12\ndirect\n0.750957 0.249043 0.249043 Sr\n0.000957 0.499043 0.499043 Sr\n0.400620 0.639294 0.992535 Cl\n0.967551 0.992535 0.639294 Cl\n0.257465 0.282449 0.849380 Cl\n0.610706 0.849380 0.282449 Cl\n0.194303 0.889395 0.063582 O\n0.852721 0.063582 0.889395 O\n0.186418 0.397279 0.055697 O\n0.360605 0.055697 0.397279 O\n0.340155 0.398005 0.640257 O\n0.621583 0.640257 0.398005 O\n0.727859 0.884819 0.354471 O\n0.032851 0.354471 0.884819 O\n0.895529 0.217149 0.522141 O\n0.365181 0.522141 0.217149 O\n0.851995 0.909845 0.628417 O\n0.609743 0.628417 0.909845 O\n",
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{
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{
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{
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{
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{
"id": "mp-1194216",
"created_at": "2022-09-04T14:39:30.348886Z",
"structure_string": "Sr4 C8 O16\n1.0\n5.960296 0.000000 0.000000\n0.000000 8.532969 0.000000\n0.000000 0.000000 9.525159\nSr C O\n4 8 16\ndirect\n0.394210 0.084184 0.567963 Sr\n0.894210 0.415816 0.432037 Sr\n0.605790 0.584184 0.932037 Sr\n0.105790 0.915816 0.067963 Sr\n0.108376 0.716314 0.714850 C\n0.608376 0.783686 0.285150 C\n0.891624 0.216314 0.785150 C\n0.391624 0.283686 0.214850 C\n0.540994 0.891242 0.786917 C\n0.040994 0.608758 0.213083 C\n0.459006 0.391242 0.713083 C\n0.959006 0.108758 0.286917 C\n0.131873 0.797705 0.616102 O\n0.631873 0.702295 0.383898 O\n0.868127 0.297705 0.883898 O\n0.368127 0.202295 0.116102 O\n0.095692 0.625885 0.807860 O\n0.595692 0.874115 0.192140 O\n0.904308 0.125885 0.692140 O\n0.404308 0.374115 0.307860 O\n0.722348 0.805518 0.790925 O\n0.222348 0.694482 0.209075 O\n0.277652 0.305518 0.709075 O\n0.777652 0.194482 0.290925 O\n0.400296 0.863101 0.892372 O\n0.900296 0.636899 0.107628 O\n0.599704 0.363101 0.607628 O\n0.099704 0.136899 0.392372 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 2.4081848206125955,
"density_atomic": 0.05779866418953246,
"volume": 484.4402615981374,
"volume_molar": 10.41916944698288,
"formula_full": "Sr4 C8 O16",
"formula_reduced": "Sr(CO2)2",
"formula_anonymous": "AB2C4",
"energy": -209.20994802,
"energy_per_atom": -7.471783857857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.21794802,
"band_gap": 2.4352,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.024000Z",
"spacegroup": 19
}
]
}