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{
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{
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"created_at": "2022-09-04T14:48:19.158558Z",
"structure_string": "Al4 Cd2 O8\n1.0\n0.000000 4.238678 4.238678\n4.238678 0.000000 4.238678\n4.238678 4.238678 0.000000\nAl Cd O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Al\n0.125000 0.625000 0.125000 Al\n0.125000 0.125000 0.625000 Al\n0.125000 0.125000 0.125000 Al\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Cd\n0.936353 0.354549 0.354549 O\n0.354549 0.936353 0.354549 O\n0.354549 0.354549 0.936353 O\n0.354549 0.354549 0.354549 O\n0.313647 0.895451 0.895451 O\n0.895451 0.313647 0.895451 O\n0.895451 0.895451 0.313647 O\n0.895451 0.895451 0.895451 O\n",
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{
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{
"id": "mp-754596",
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"structure_string": "Rb2 Ga2 O4\n1.0\n0.000000 4.221845 4.221845\n4.221845 0.000000 4.221845\n4.221845 4.221845 0.000000\nRb Ga O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Rb\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Ga\n0.500000 0.500000 0.500000 Ga\n0.625000 0.625000 0.625000 O\n0.125000 0.625000 0.625000 O\n0.625000 0.125000 0.625000 O\n0.625000 0.625000 0.125000 O\n",
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{
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"structure_string": "Tb2 Hf2 O28\n1.0\n-5.924946 -5.924946 0.000000\n-5.924946 0.000000 -5.924946\n0.000000 -5.924946 -5.924946\nTb Hf O\n2 2 28\ndirect\n0.000000 0.000000 0.000000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Hf\n0.250000 0.250000 0.250000 Hf\n0.875000 0.875000 0.875000 O\n0.375000 0.875000 0.875000 O\n0.875000 0.375000 0.875000 O\n0.875000 0.875000 0.375000 O\n0.453522 0.453522 0.164462 O\n0.928494 0.164462 0.453522 O\n0.164462 0.928494 0.453522 O\n0.453522 0.164462 0.453522 O\n0.821506 0.296478 0.585538 O\n0.296478 0.296478 0.585538 O\n0.453522 0.453522 0.928494 O\n0.164462 0.453522 0.928494 O\n0.296478 0.585538 0.296478 O\n0.821506 0.585538 0.296478 O\n0.928494 0.453522 0.164462 O\n0.296478 0.821506 0.296478 O\n0.585538 0.821506 0.296478 O\n0.453522 0.928494 0.453522 O\n0.585538 0.296478 0.821506 O\n0.296478 0.296478 0.821506 O\n0.164462 0.453522 0.453522 O\n0.453522 0.164462 0.928494 O\n0.928494 0.453522 0.453522 O\n0.453522 0.928494 0.164462 O\n0.296478 0.585538 0.821506 O\n0.585538 0.296478 0.296478 O\n0.296478 0.821506 0.585538 O\n0.821506 0.296478 0.296478 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Tb",
"Hf",
"O"
],
"chemical_system": "Hf-O-Tb",
"density": 4.482018993135104,
"density_atomic": 0.07692487390825697,
"volume": 415.99028213116355,
"volume_molar": 7.828600105581186,
"formula_full": "Tb2 Hf2 O28",
"formula_reduced": "TbHfO14",
"formula_anonymous": "ABC14",
"energy": -168.69773456,
"energy_per_atom": -5.271804205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.67773456,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.008017,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:00.349000Z",
"spacegroup": 227
},
{
"id": "mp-1103830",
"created_at": "2022-09-04T14:48:21.054441Z",
"structure_string": "Zn4 Sn2 O8\n1.0\n0.000000 4.383889 4.383889\n4.383889 0.000000 4.383889\n4.383889 4.383889 0.000000\nZn Sn O\n4 2 8\ndirect\n0.625000 0.125000 0.125000 Zn\n0.125000 0.625000 0.125000 Zn\n0.125000 0.125000 0.625000 Zn\n0.125000 0.125000 0.125000 Zn\n0.500000 0.500000 0.500000 Sn\n0.750000 0.750000 0.750000 Sn\n0.895716 0.368095 0.368095 O\n0.368095 0.895716 0.368095 O\n0.368095 0.368095 0.895716 O\n0.368095 0.368095 0.368095 O\n0.354284 0.881905 0.881905 O\n0.881905 0.354284 0.881905 O\n0.881905 0.881905 0.354284 O\n0.881905 0.881905 0.881905 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Zn",
"Sn",
"O"
],
"chemical_system": "O-Sn-Zn",
"density": 6.1793594303645865,
"density_atomic": 0.08308438167857515,
"volume": 168.50339037439284,
"volume_molar": 7.24822239551302,
"formula_full": "Zn4 Sn2 O8",
"formula_reduced": "Zn2SnO4",
"formula_anonymous": "AB2C4",
"energy": -77.98322236,
"energy_per_atom": -5.570230168571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.48722236,
"band_gap": 0.4857999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:28.054000Z",
"spacegroup": 227
}
]
}