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{
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{
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{
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"structure_string": "Zn1 Re1 O4\n1.0\n3.274934 -3.363803 0.000000\n3.274934 3.363803 0.000000\n0.000000 0.000000 3.109690\nZn Re O\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Re\n0.217522 0.217522 0.500000 O\n0.687063 0.312937 0.000000 O\n0.312937 0.687063 0.000000 O\n0.782478 0.782478 0.500000 O\n",
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{
"id": "mp-1103868",
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"structure_string": "Zn1 Re2 O12\n1.0\n-6.039789 0.000000 0.000000\n2.830843 6.564326 0.000000\n-0.555090 -3.089756 -6.550629\nZn Re O\n1 2 12\ndirect\n0.500000 0.000000 0.000000 Zn\n0.080278 0.367375 0.670107 Re\n0.919722 0.632625 0.329893 Re\n0.766145 0.263624 0.688209 O\n0.233855 0.736376 0.311791 O\n0.542308 0.947784 0.716077 O\n0.457692 0.052216 0.283923 O\n0.132320 0.345364 0.422940 O\n0.867680 0.654636 0.577060 O\n0.222103 0.656025 0.857618 O\n0.777897 0.343975 0.142382 O\n0.635461 0.766839 0.892936 O\n0.364539 0.233161 0.107064 O\n0.197327 0.204885 0.718931 O\n0.802673 0.795115 0.281069 O\n",
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{
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"structure_string": "Rh4 O6\n1.0\n4.621745 3.255125 8.899526\n-1.757984 2.927082 3.968423\n-3.723859 -5.284462 -2.378402\nRh O\n4 6\ndirect\n0.195488 0.254118 0.988458 Rh\n0.804512 0.745882 0.011542 Rh\n0.207030 0.754118 0.011542 Rh\n0.792970 0.245882 0.988458 Rh\n0.429071 0.838391 0.193160 O\n0.063722 0.250000 0.127444 O\n0.764090 0.661609 0.193160 O\n0.570929 0.161609 0.806840 O\n0.936278 0.750000 0.872556 O\n0.235910 0.338391 0.806840 O\n",
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{
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{
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{
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.89299973,
"band_gap": 0.2374999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.129000Z",
"spacegroup": 61
},
{
"id": "mp-1179690",
"created_at": "2022-09-04T14:40:31.713051Z",
"structure_string": "Rh8 O12\n1.0\n3.062495 0.000000 0.000000\n0.000000 7.744365 0.000000\n0.000000 0.000000 9.206702\nRh O\n8 12\ndirect\n0.250000 0.484215 0.339008 Rh\n0.250000 0.984215 0.160992 Rh\n0.750000 0.515785 0.660992 Rh\n0.750000 0.015785 0.839008 Rh\n0.250000 0.325363 0.966492 Rh\n0.250000 0.825363 0.533508 Rh\n0.750000 0.674637 0.033508 Rh\n0.750000 0.174637 0.466492 Rh\n0.250000 0.535560 0.118592 O\n0.250000 0.035560 0.381408 O\n0.750000 0.464440 0.881408 O\n0.750000 0.964440 0.618592 O\n0.250000 0.358141 0.541823 O\n0.250000 0.858141 0.958177 O\n0.750000 0.641859 0.458177 O\n0.750000 0.141859 0.041823 O\n0.250000 0.169926 0.794233 O\n0.250000 0.669926 0.705767 O\n0.750000 0.830074 0.205767 O\n0.750000 0.330074 0.294233 O\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Rh",
"O"
],
"chemical_system": "O-Rh",
"density": 7.720601927473621,
"density_atomic": 0.09159351113994484,
"volume": 218.35607949827573,
"volume_molar": 6.574855232701832,
"formula_full": "Rh8 O12",
"formula_reduced": "Rh2O3",
"formula_anonymous": "A2B3",
"energy": -137.17595826,
"energy_per_atom": -6.858797912999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.93195826,
"band_gap": 0.2942,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0015493,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.959000Z",
"spacegroup": 62
}
]
}