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{
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{
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{
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{
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{
"id": "mp-1205239",
"created_at": "2022-09-04T14:41:34.661127Z",
"structure_string": "Rb11 Cu18 Cl30 O2\n1.0\n5.671895 12.579155 0.000000\n-5.671895 12.579155 0.000000\n0.000000 6.076690 11.269934\nRb Cu Cl O\n11 18 30 2\ndirect\n0.000000 0.000000 0.000000 Rb\n0.749974 0.749974 0.070629 Rb\n0.250026 0.250026 0.929371 Rb\n0.628274 0.244309 0.803313 Rb\n0.244309 0.628274 0.803313 Rb\n0.371726 0.755691 0.196687 Rb\n0.755691 0.371726 0.196687 Rb\n0.835031 0.443069 0.476061 Rb\n0.443069 0.835031 0.476061 Rb\n0.164969 0.556931 0.523939 Rb\n0.556931 0.164969 0.523939 Rb\n0.000000 0.000000 0.500000 Cu\n0.523407 0.523407 0.888572 Cu\n0.476593 0.476593 0.111428 Cu\n0.822539 0.822539 0.745686 Cu\n0.177461 0.177461 0.254314 Cu\n0.049726 0.049726 0.647668 Cu\n0.950274 0.950274 0.352332 Cu\n0.760130 0.760130 0.554991 Cu\n0.239870 0.239870 0.445009 Cu\n0.297474 0.005788 0.752699 Cu\n0.005788 0.297474 0.752699 Cu\n0.702526 0.994212 0.247301 Cu\n0.994212 0.702526 0.247301 Cu\n0.527221 0.855625 0.852179 Cu\n0.855625 0.527221 0.852179 Cu\n0.472779 0.144375 0.147821 Cu\n0.144375 0.472779 0.147821 Cu\n0.500000 0.500000 0.500000 Cu\n0.858036 0.858036 0.537722 Cl\n0.141964 0.141964 0.462278 Cl\n0.547571 0.547571 0.694803 Cl\n0.452429 0.452429 0.305197 Cl\n0.623261 0.623261 0.309182 Cl\n0.376739 0.376739 0.690818 Cl\n0.222099 0.222099 0.642196 Cl\n0.777901 0.777901 0.357804 Cl\n0.651039 0.651039 0.968858 Cl\n0.348961 0.348961 0.031142 Cl\n0.947757 0.947757 0.690324 Cl\n0.052243 0.052243 0.309676 Cl\n0.694325 0.305675 0.500000 Cl\n0.305675 0.694325 0.500000 Cl\n0.228452 0.898525 0.742852 Cl\n0.898525 0.228452 0.742852 Cl\n0.771548 0.101475 0.257148 Cl\n0.101475 0.771548 0.257148 Cl\n0.301661 0.975619 0.941983 Cl\n0.975619 0.301661 0.941983 Cl\n0.698339 0.024381 0.058017 Cl\n0.024381 0.698339 0.058017 Cl\n0.614263 0.975304 0.824609 Cl\n0.975304 0.614263 0.824609 Cl\n0.385737 0.024696 0.175391 Cl\n0.024696 0.385737 0.175391 Cl\n0.540845 0.874943 0.655471 Cl\n0.874943 0.540845 0.655471 Cl\n0.459155 0.125057 0.344529 Cl\n0.125057 0.459155 0.344529 Cl\n0.383281 0.616719 0.000000 O\n0.616719 0.383281 0.000000 O\n",
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{
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{
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{
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"id": "mp-775126",
"created_at": "2022-09-04T14:41:34.704312Z",
"structure_string": "Mn12 O7 F17\n1.0\n5.057902 0.000000 0.000000\n0.372098 5.671057 0.000000\n0.339696 0.681640 15.340947\nMn O F\n12 7 17\ndirect\n0.970280 0.910472 0.998260 Mn\n0.030117 0.613807 0.832891 Mn\n0.982892 0.933980 0.660080 Mn\n0.014923 0.456613 0.496549 Mn\n0.969989 0.886306 0.330528 Mn\n0.947071 0.481442 0.179395 Mn\n0.536470 0.118689 0.828938 Mn\n0.513961 0.384756 0.005008 Mn\n0.532605 0.565420 0.341393 Mn\n0.505826 0.100306 0.488745 Mn\n0.516925 0.556535 0.680976 Mn\n0.490086 0.014641 0.168270 Mn\n0.809021 0.884403 0.887316 O\n0.721004 0.122195 0.058481 O\n0.709401 0.772918 0.252183 O\n0.822862 0.684208 0.731795 O\n0.819961 0.661610 0.409902 O\n0.350514 0.384272 0.430237 O\n0.322720 0.405743 0.780745 O\n0.784075 0.186899 0.731384 F\n0.836931 0.154000 0.418495 F\n0.665126 0.866064 0.578605 F\n0.754281 0.381724 0.900309 F\n0.747264 0.621678 0.066391 F\n0.650010 0.294478 0.244850 F\n0.688800 0.368123 0.573114 F\n0.261499 0.338581 0.103798 F\n0.231576 0.627582 0.946921 F\n0.191583 0.640145 0.598376 F\n0.214306 0.599957 0.268808 F\n0.176363 0.142599 0.570453 F\n0.297542 0.123032 0.934865 F\n0.138116 0.097908 0.247799 F\n0.303215 0.881708 0.402694 F\n0.196029 0.843760 0.100604 F\n0.296657 0.893449 0.750842 F\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O",
"density": 4.12923134378553,
"density_atomic": 0.08181179255189142,
"volume": 440.0343627376945,
"volume_molar": 7.3609690878980425,
"formula_full": "Mn12 O7 F17",
"formula_reduced": "Mn12O7F17",
"formula_anonymous": "A7B12C17",
"energy": -268.87651554,
"energy_per_atom": -7.468792098333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.19751554,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 53.0012305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.568000Z",
"spacegroup": 1
}
]
}