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{
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{
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{
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"structure_string": "Mg14 Ti1 Ni1 O16\n1.0\n8.505859 0.000000 0.000000\n0.000000 8.639520 0.000000\n0.000000 0.000000 4.234557\nMg Ti Ni O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.240612 0.500000 Mg\n0.000000 0.759388 0.500000 Mg\n0.500000 0.247969 0.500000 Mg\n0.500000 0.752031 0.500000 Mg\n0.246745 0.000000 0.500000 Mg\n0.252502 0.500000 0.500000 Mg\n0.753255 0.000000 0.500000 Mg\n0.747498 0.500000 0.500000 Mg\n0.249628 0.243290 0.000000 Mg\n0.249628 0.756710 0.000000 Mg\n0.750372 0.243290 0.000000 Mg\n0.750372 0.756710 0.000000 Mg\n0.000000 0.500000 0.000000 Ti\n0.000000 0.000000 0.000000 Ni\n0.259959 0.000000 0.000000 O\n0.249090 0.500000 0.000000 O\n0.740041 0.000000 0.000000 O\n0.750910 0.500000 0.000000 O\n0.248521 0.250813 0.500000 O\n0.248521 0.749187 0.500000 O\n0.751479 0.250813 0.500000 O\n0.751479 0.749187 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.271314 0.000000 O\n0.000000 0.728686 0.000000 O\n0.500000 0.253226 0.000000 O\n0.500000 0.746774 0.000000 O\n",
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"formula_full": "Mg14 Ti1 Ni1 O16",
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{
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{
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"structure_string": "Nb2 O6\n1.0\n2.366059 -4.098135 0.000000\n2.366059 4.098135 0.000000\n0.000000 0.000000 3.717387\nNb O\n2 6\ndirect\n0.333333 0.666667 0.750000 Nb\n0.666667 0.333333 0.250000 Nb\n0.181146 0.362292 0.250000 O\n0.637708 0.818854 0.250000 O\n0.181146 0.818854 0.250000 O\n0.818854 0.637708 0.750000 O\n0.362292 0.181146 0.750000 O\n0.818854 0.181146 0.750000 O\n",
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{
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{
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{
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{
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"structure_string": "K2 Mg12 Mn2\n1.0\n5.073366 0.000000 0.000000\n0.000000 6.577175 0.000000\n0.000000 0.000000 11.541861\nK Mg Mn\n2 12 2\ndirect\n0.500000 0.500000 0.166099 K\n0.500000 0.000000 0.666099 K\n0.000000 0.773697 0.069823 Mg\n0.000000 0.226303 0.069823 Mg\n0.000000 0.000000 0.335657 Mg\n0.500000 0.275602 0.409171 Mg\n0.500000 0.724398 0.409171 Mg\n0.500000 0.000000 0.169243 Mg\n0.000000 0.273697 0.569823 Mg\n0.000000 0.726303 0.569823 Mg\n0.000000 0.500000 0.835657 Mg\n0.500000 0.775602 0.909171 Mg\n0.500000 0.224398 0.909171 Mg\n0.500000 0.500000 0.669243 Mg\n0.000000 0.500000 0.371011 Mn\n0.000000 0.000000 0.871011 Mn\n",
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{
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"id": "mp-773174",
"created_at": "2022-09-04T14:47:01.947252Z",
"structure_string": "Li4 Cr16 O48\n1.0\n-4.272835 4.272835 14.417427\n4.272835 -4.272835 14.417427\n4.272835 4.272835 -14.417427\nLi Cr O\n4 16 48\ndirect\n0.000000 0.500000 0.500000 Li\n0.250000 0.250000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.750000 0.750000 0.000000 Li\n0.034338 0.820560 0.503830 Cr\n0.280508 0.284338 0.713779 Cr\n0.969492 0.183271 0.503830 Cr\n0.534338 0.030508 0.213779 Cr\n0.433271 0.719492 0.003830 Cr\n0.816729 0.320560 0.786221 Cr\n0.679440 0.465662 0.496170 Cr\n0.570560 0.566729 0.286221 Cr\n0.179440 0.683271 0.213779 Cr\n0.070560 0.784338 0.003830 Cr\n0.933271 0.929440 0.713779 Cr\n0.316729 0.530508 0.496170 Cr\n0.215662 0.219492 0.286221 Cr\n0.780508 0.066729 0.996170 Cr\n0.469492 0.965662 0.786221 Cr\n0.715662 0.429440 0.996170 Cr\n0.866275 0.004104 0.260338 O\n0.644130 0.951543 0.167013 O\n0.937327 0.875000 0.562327 O\n0.144130 0.977117 0.692587 O\n0.366275 0.105938 0.862172 O\n0.125000 0.187327 0.562327 O\n0.048457 0.215470 0.692587 O\n0.201543 0.394130 0.667013 O\n0.394062 0.133725 0.137828 O\n0.855938 0.493766 0.239662 O\n0.837210 0.337210 0.500000 O\n0.587210 0.587210 0.000000 O\n0.412790 0.412790 0.000000 O\n0.662790 0.162790 0.500000 O\n0.254104 0.616275 0.760338 O\n0.995896 0.256234 0.862172 O\n0.727117 0.534530 0.332987 O\n0.522883 0.355870 0.307413 O\n0.625000 0.562673 0.437673 O\n0.243766 0.504104 0.137828 O\n0.006234 0.644062 0.760338 O\n0.284530 0.451543 0.307413 O\n0.965470 0.772883 0.667013 O\n0.312673 0.375000 0.437673 O\n0.437327 0.875000 0.062327 O\n0.784530 0.477117 0.832987 O\n0.465470 0.798457 0.192587 O\n0.743766 0.605938 0.739662 O\n0.506234 0.745896 0.362172 O\n0.125000 0.687327 0.062327 O\n0.227117 0.894130 0.192587 O\n0.022883 0.715470 0.167013 O\n0.754104 0.993766 0.637828 O\n0.495896 0.633725 0.739662 O\n0.087210 0.087210 0.000000 O\n0.912790 0.912790 0.000000 O\n0.162790 0.662790 0.500000 O\n0.337210 0.837210 0.500000 O\n0.894062 0.756234 0.260338 O\n0.355938 0.116275 0.362172 O\n0.548457 0.855870 0.832987 O\n0.701543 0.034530 0.807413 O\n0.625000 0.062673 0.937673 O\n0.383725 0.144062 0.637828 O\n0.605870 0.272883 0.807413 O\n0.812673 0.375000 0.937673 O\n0.105870 0.298457 0.332987 O\n0.883725 0.245896 0.239662 O\n",
"nsites": 68,
"nelements": 3,
"elements": [
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"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 2.5670611035355004,
"density_atomic": 0.06458459127068278,
"volume": 1052.882718031036,
"volume_molar": 9.324423429050423,
"formula_full": "Li4 Cr16 O48",
"formula_reduced": "LiCr4O12",
"formula_anonymous": "AB4C12",
"energy": -509.19318834,
"energy_per_atom": -7.4881351226470585,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -444.23318834,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0012152,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.934000Z",
"spacegroup": 142
},
{
"id": "mp-753536",
"created_at": "2022-09-04T14:47:01.981314Z",
"structure_string": "Li4 Co2 Ni2 O8\n1.0\n-2.867509 2.877165 4.127210\n2.867509 -2.877165 4.127210\n2.867509 2.877165 -4.127210\nLi Co Ni O\n4 2 2 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Co\n0.000000 0.000000 0.500000 Co\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.771481 0.749835 0.021646 O\n0.766167 0.247972 0.981805 O\n0.233833 0.215638 0.481805 O\n0.771811 0.250165 0.521646 O\n0.228189 0.749835 0.478354 O\n0.766167 0.784362 0.518195 O\n0.233833 0.752028 0.018195 O\n0.228519 0.250165 0.978354 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Co",
"Ni",
"O"
],
"chemical_system": "Co-Li-Ni-O",
"density": 4.767091631301417,
"density_atomic": 0.1174718656027695,
"volume": 136.20282539909527,
"volume_molar": 5.126453665394093,
"formula_full": "Li4 Co2 Ni2 O8",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
"energy": -98.97111319,
"energy_per_atom": -6.185694574375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.11711319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9927062,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.450000Z",
"spacegroup": 74
}
]
}