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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": "Li3 Co4 W1 O8\n1.0\n3.078399 5.167713 0.000000\n-3.078399 5.167713 0.000000\n0.000000 3.671751 4.964693\nLi Co W O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 W\n0.735282 0.735282 0.768851 O\n0.265516 0.740990 0.234549 O\n0.740990 0.265516 0.234549 O\n0.264718 0.264718 0.231149 O\n0.249618 0.249618 0.727570 O\n0.734484 0.259010 0.765451 O\n0.259010 0.734484 0.765451 O\n0.750382 0.750382 0.272430 O\n",
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{
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{
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{
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{
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"total_magnetization": 0.0081716,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.758000Z",
"spacegroup": 156
},
{
"id": "mp-1277107",
"created_at": "2022-09-04T14:39:46.007788Z",
"structure_string": "Ti4 Fe4 O12\n1.0\n5.129758 -0.023959 0.099012\n-2.482932 1.522173 4.729403\n0.042170 -8.954299 -0.033702\nTi Fe O\n4 4 12\ndirect\n0.283486 0.563477 0.427772 Ti\n0.783714 0.563876 0.927831 Ti\n0.216250 0.436091 0.072173 Ti\n0.716523 0.436545 0.572238 Ti\n0.967690 0.935236 0.323705 Fe\n0.032333 0.064802 0.676290 Fe\n0.467848 0.935460 0.823753 Fe\n0.532202 0.064533 0.176258 Fe\n0.773512 0.265774 0.716952 O\n0.273424 0.265349 0.216846 O\n0.312516 0.270398 0.525625 O\n0.812347 0.270709 0.025611 O\n0.333821 0.260768 0.890273 O\n0.833732 0.260743 0.390349 O\n0.726613 0.734657 0.783144 O\n0.226454 0.734215 0.283044 O\n0.187607 0.729272 0.974394 O\n0.687501 0.729605 0.474370 O\n0.166293 0.739264 0.609654 O\n0.666137 0.739224 0.109717 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.597795231408048,
"density_atomic": 0.09125480712161944,
"volume": 219.16653632662977,
"volume_molar": 6.599258658203089,
"formula_full": "Ti4 Fe4 O12",
"formula_reduced": "TiFeO3",
"formula_anonymous": "ABC3",
"energy": -179.43184082,
"energy_per_atom": -8.971592041,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.16384081999996,
"band_gap": 2.2487000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.759000Z",
"spacegroup": 2
}
]
}