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{
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{
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{
"id": "mp-754699",
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"structure_string": "Na4 Ti8 O12\n1.0\n2.578012 -4.465248 0.000000\n2.578012 4.465248 0.000000\n0.000000 0.000000 10.479209\nNa Ti O\n4 8 12\ndirect\n0.333333 0.666667 0.500000 Na\n0.666667 0.333333 0.500000 Na\n0.666667 0.333333 0.000000 Na\n0.333333 0.666667 0.000000 Na\n0.000000 0.666704 0.750000 Ti\n0.333296 0.000000 0.250000 Ti\n0.000000 0.333296 0.250000 Ti\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.333296 0.333296 0.750000 Ti\n0.666704 0.000000 0.750000 Ti\n0.666704 0.666704 0.250000 Ti\n0.000000 0.685040 0.127264 O\n0.000000 0.685040 0.372736 O\n0.000000 0.314960 0.627264 O\n0.000000 0.314960 0.872736 O\n0.314960 0.000000 0.627264 O\n0.314960 0.000000 0.872736 O\n0.685040 0.000000 0.127264 O\n0.685040 0.000000 0.372736 O\n0.314960 0.314960 0.127264 O\n0.314960 0.314960 0.372736 O\n0.685040 0.685040 0.627264 O\n0.685040 0.685040 0.872736 O\n",
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{
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{
"id": "mp-754700",
"created_at": "2022-09-04T14:41:58.925019Z",
"structure_string": "Li4 V3 Fe1 O10\n1.0\n6.695954 0.000000 0.000000\n0.000000 6.695954 0.000000\n0.000000 0.000000 4.653897\nLi V Fe O\n4 3 1 10\ndirect\n0.239049 0.760951 0.000000 Li\n0.760951 0.760951 0.000000 Li\n0.760951 0.239049 0.000000 Li\n0.239049 0.239049 0.000000 Li\n0.500000 0.000000 0.604639 V\n0.000000 0.500000 0.395361 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.500000 Fe\n0.000000 0.770908 0.257357 O\n0.500000 0.000000 0.241697 O\n0.770908 0.000000 0.742643 O\n0.229092 0.000000 0.742643 O\n0.000000 0.229092 0.257357 O\n0.500000 0.292027 0.726372 O\n0.292027 0.500000 0.273628 O\n0.707973 0.500000 0.273628 O\n0.000000 0.500000 0.758303 O\n0.500000 0.707973 0.726372 O\n",
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{
"id": "mp-754701",
"created_at": "2022-09-04T14:41:13.841894Z",
"structure_string": "Ca2 Ti2 O6\n1.0\n5.287674 -2.670508 0.000000\n5.287674 2.670508 0.000000\n3.938950 0.000000 4.424453\nCa Ti O\n2 2 6\ndirect\n0.636679 0.636679 0.636679 Ca\n0.363321 0.363321 0.363321 Ca\n0.850793 0.850793 0.850793 Ti\n0.149207 0.149207 0.149207 Ti\n0.186201 0.565238 0.973368 O\n0.973368 0.186201 0.565238 O\n0.434762 0.026632 0.813799 O\n0.565238 0.973368 0.186201 O\n0.026632 0.813799 0.434762 O\n0.813799 0.434762 0.026632 O\n",
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{
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"structure_string": "V6 O8 F4\n1.0\n3.282930 -9.880402 0.000000\n3.282930 9.880402 0.000000\n0.000000 0.000000 3.080183\nV O F\n6 8 4\ndirect\n0.839505 0.160495 0.000000 V\n0.000000 0.000000 0.500000 V\n0.340250 0.659750 0.500000 V\n0.500000 0.500000 0.000000 V\n0.160495 0.839505 0.000000 V\n0.659750 0.340250 0.500000 V\n0.903014 0.096986 0.500000 O\n0.140426 0.476901 0.000000 O\n0.523099 0.859574 0.000000 O\n0.859574 0.523099 0.000000 O\n0.434421 0.565579 0.500000 O\n0.096986 0.903014 0.500000 O\n0.565579 0.434421 0.500000 O\n0.476901 0.140426 0.000000 O\n0.199561 0.199561 0.000000 F\n0.233022 0.766978 0.500000 F\n0.800439 0.800439 0.000000 F\n0.766978 0.233022 0.500000 F\n",
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{
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"structure_string": "Mn6 O11 F1\n1.0\n3.215900 4.336107 0.000000\n-3.215900 4.336107 0.000000\n0.000000 2.555849 6.493068\nMn O F\n6 11 1\ndirect\n0.330716 0.669284 0.000000 Mn\n0.004335 0.329622 0.832761 Mn\n0.312427 0.687573 0.500000 Mn\n0.016293 0.332611 0.324922 Mn\n0.667389 0.983707 0.675078 Mn\n0.670378 0.995665 0.167239 Mn\n0.305923 0.024746 0.834452 O\n0.562613 0.897283 0.465328 O\n0.234906 0.563394 0.794058 O\n0.897150 0.234635 0.129414 O\n0.765365 0.102850 0.870586 O\n0.436606 0.765094 0.205942 O\n0.102717 0.437387 0.534672 O\n0.023366 0.976634 0.500000 O\n0.694093 0.635256 0.835300 O\n0.364744 0.305907 0.164700 O\n0.975254 0.694077 0.165548 O\n0.635729 0.364271 0.500000 F\n",
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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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"structure_string": "Li3 Ti1 V4 O8\n1.0\n3.040855 5.221768 0.000000\n-3.040855 5.221768 0.000000\n0.000000 3.497623 4.979384\nLi Ti V O\n3 1 4 8\ndirect\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.733660 0.733660 0.773841 O\n0.734810 0.258831 0.765797 O\n0.258831 0.734810 0.765797 O\n0.266340 0.266340 0.226159 O\n0.249912 0.249912 0.762043 O\n0.265190 0.741169 0.234203 O\n0.741169 0.265190 0.234203 O\n0.750088 0.750088 0.237957 O\n",
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"formula_full": "Li3 Ti1 V4 O8",
"formula_reduced": "Li3TiV4O8",
"formula_anonymous": "AB3C4D8",
"energy": -129.2653127,
"energy_per_atom": -8.07908204375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.9693127,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.0073893,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.025000Z",
"spacegroup": 12
},
{
"id": "mp-754707",
"created_at": "2022-09-04T14:46:01.425690Z",
"structure_string": "Li4 Fe4 F12\n1.0\n4.532281 5.457056 0.000000\n-4.532281 5.457056 0.000000\n0.000000 2.068384 5.328349\nLi Fe F\n4 4 12\ndirect\n0.794128 0.619648 0.294090 Li\n0.619648 0.794128 0.794090 Li\n0.380352 0.205872 0.205910 Li\n0.205872 0.380352 0.705910 Li\n0.913760 0.086240 0.250000 Fe\n0.294062 0.705938 0.250000 Fe\n0.705938 0.294062 0.750000 Fe\n0.086240 0.913760 0.750000 Fe\n0.991647 0.805045 0.165111 F\n0.805045 0.991647 0.665111 F\n0.866232 0.339211 0.362108 F\n0.588954 0.693839 0.138746 F\n0.339211 0.866232 0.862108 F\n0.693839 0.588954 0.638746 F\n0.306161 0.411046 0.361254 F\n0.660789 0.133768 0.137892 F\n0.411046 0.306161 0.861254 F\n0.133768 0.660789 0.637892 F\n0.194955 0.008353 0.334889 F\n0.008353 0.194955 0.834889 F\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 3.018560509767178,
"density_atomic": 0.07588083452063127,
"volume": 263.5711655828217,
"volume_molar": 7.936313297085098,
"formula_full": "Li4 Fe4 F12",
"formula_reduced": "LiFeF3",
"formula_anonymous": "ABC3",
"energy": -119.70196477,
"energy_per_atom": -5.9850982385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.13396477,
"band_gap": 3.2949,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0002418,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:20.285000Z",
"spacegroup": 15
}
]
}