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{
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{
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{
"id": "mp-1182237",
"created_at": "2022-09-04T14:39:31.684602Z",
"structure_string": "Ba2 Cl2 O6\n1.0\n4.080162 0.000000 0.000000\n0.000000 4.089748 0.000000\n0.000000 0.048705 12.118611\nBa Cl O\n2 2 6\ndirect\n0.750000 0.262870 0.699045 Ba\n0.250000 0.737130 0.300955 Ba\n0.250000 0.737342 0.896334 Cl\n0.750000 0.262658 0.103666 Cl\n0.750000 0.767632 0.554297 O\n0.250000 0.227767 0.554740 O\n0.250000 0.232368 0.445703 O\n0.750000 0.772233 0.445260 O\n0.250000 0.763235 0.754810 O\n0.750000 0.236765 0.245190 O\n",
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},
{
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"created_at": "2022-09-04T14:39:31.653646Z",
"structure_string": "Na6 Ni2 O6\n1.0\n-5.756773 0.000000 0.000000\n0.420944 5.850808 0.000000\n-0.092086 -2.719087 -5.737985\nNa Ni O\n6 2 6\ndirect\n0.939565 0.768388 0.555142 Na\n0.858364 0.762811 0.018633 Na\n0.563772 0.260058 0.255340 Na\n0.436228 0.739942 0.744660 Na\n0.141636 0.237189 0.981367 Na\n0.060435 0.231612 0.444858 Na\n0.629155 0.186763 0.687258 Ni\n0.370845 0.813237 0.312742 Ni\n0.758488 0.099086 0.900370 O\n0.745899 0.468609 0.655058 O\n0.692229 0.920193 0.371776 O\n0.307771 0.079807 0.628224 O\n0.254101 0.531391 0.344942 O\n0.241512 0.900914 0.099630 O\n",
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"formula_full": "Na6 Ni2 O6",
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{
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"structure_string": "Y4 Mn12 O24\n1.0\n3.233637 5.367067 0.000000\n-3.233637 5.367067 0.000000\n0.000000 1.210743 15.238980\nY Mn O\n4 12 24\ndirect\n0.330468 0.330468 0.440922 Y\n0.013467 0.013467 0.128250 Y\n0.669532 0.669532 0.559078 Y\n0.986533 0.986533 0.871750 Y\n0.661781 0.166556 0.671581 Mn\n0.338219 0.833444 0.328419 Mn\n0.000000 0.500000 0.000000 Mn\n0.168161 0.168161 0.665435 Mn\n0.831839 0.831839 0.334565 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.673108 0.673108 0.171894 Mn\n0.326892 0.326892 0.828106 Mn\n0.166556 0.661781 0.671581 Mn\n0.833444 0.338219 0.328419 Mn\n0.500000 0.000000 0.000000 Mn\n0.313954 0.313954 0.583690 O\n0.987564 0.987564 0.264176 O\n0.693824 0.693824 0.944031 O\n0.845897 0.291559 0.591945 O\n0.529655 0.938107 0.252907 O\n0.190760 0.606112 0.910289 O\n0.291559 0.845897 0.591945 O\n0.938107 0.529655 0.252907 O\n0.606112 0.190760 0.910289 O\n0.850891 0.850891 0.608100 O\n0.529668 0.529668 0.266205 O\n0.175395 0.175395 0.910386 O\n0.154103 0.708441 0.408055 O\n0.809240 0.393888 0.089711 O\n0.470345 0.061893 0.747093 O\n0.686046 0.686046 0.416310 O\n0.306176 0.306176 0.055969 O\n0.012436 0.012436 0.735824 O\n0.708441 0.154103 0.408055 O\n0.393888 0.809240 0.089711 O\n0.061893 0.470345 0.747093 O\n0.149109 0.149109 0.391900 O\n0.824605 0.824605 0.089614 O\n0.470332 0.470332 0.733795 O\n",
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"formula_full": "Y4 Mn12 O24",
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{
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"structure_string": "Ho2 Bi2 O6\n1.0\n5.348828 -2.998825 0.000000\n5.348828 2.998825 0.000000\n3.667534 0.000000 4.914479\nHo Bi O\n2 2 6\ndirect\n0.776746 0.776746 0.776746 Ho\n0.276746 0.276746 0.276746 Ho\n0.990539 0.990539 0.990539 Bi\n0.490539 0.490539 0.490539 Bi\n0.142870 0.589367 0.922069 O\n0.089367 0.642870 0.422069 O\n0.422069 0.089367 0.642870 O\n0.922069 0.142870 0.589367 O\n0.589367 0.922069 0.142870 O\n0.642870 0.422069 0.089367 O\n",
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"formula_full": "Ho2 Bi2 O6",
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{
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"structure_string": "Mg3 Ga1 O4\n1.0\n4.363491 0.000000 0.000000\n0.000000 4.363491 0.000000\n0.000000 0.000000 4.363491\nMg Ga O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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{
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{
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{
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{
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"energy_uncorrected": -42.13676018,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001887,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.653000Z",
"spacegroup": 127
},
{
"id": "mp-763002",
"created_at": "2022-09-04T14:39:31.693818Z",
"structure_string": "Fe8 O6 F10\n1.0\n6.178449 0.000000 0.000000\n0.000000 4.837530 0.000000\n0.000000 0.160383 9.720617\nFe O F\n8 6 10\ndirect\n0.009104 0.972423 0.025923 Fe\n0.496156 0.038255 0.988648 Fe\n0.990896 0.972423 0.525923 Fe\n0.503844 0.038255 0.488648 Fe\n0.251919 0.503216 0.751967 Fe\n0.749154 0.469768 0.733882 Fe\n0.250846 0.469768 0.233882 Fe\n0.748081 0.503216 0.251967 Fe\n0.759044 0.189918 0.594680 O\n0.240956 0.189918 0.094680 O\n0.500382 0.336137 0.833007 O\n0.499618 0.336137 0.333007 O\n0.001826 0.681919 0.661366 O\n0.998174 0.681919 0.161366 O\n0.235618 0.200913 0.602993 F\n0.764382 0.200913 0.102993 F\n0.999938 0.291369 0.852455 F\n0.000062 0.291369 0.352455 F\n0.495431 0.704236 0.645839 F\n0.504569 0.704236 0.145839 F\n0.765160 0.796320 0.400226 F\n0.765469 0.815526 0.909014 F\n0.234531 0.815526 0.409014 F\n0.234840 0.796320 0.900226 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.18795767878771,
"density_atomic": 0.08260650963166107,
"volume": 290.53400400301365,
"volume_molar": 7.290152781968965,
"formula_full": "Fe8 O6 F10",
"formula_reduced": "Fe4O3F5",
"formula_anonymous": "A3B4C5",
"energy": -167.86120975999998,
"energy_per_atom": -6.994217073333332,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -141.07120976,
"band_gap": 0.897,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0011248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.601000Z",
"spacegroup": 7
}
]
}