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{
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"structure_string": "Li4 Co4 Ni2 O12\n1.0\n5.838044 0.000000 0.000000\n-0.120701 5.878092 0.000000\n-1.511136 -1.696603 6.103211\nLi Co Ni O\n4 4 2 12\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.678085 0.652739 0.158897 Li\n0.321915 0.347261 0.841103 Li\n0.169379 0.174517 0.163608 Co\n0.665306 0.169047 0.161955 Co\n0.830621 0.825483 0.836392 Co\n0.334694 0.830953 0.838045 Co\n0.000000 0.500000 0.500000 Ni\n0.500000 0.500000 0.500000 Ni\n0.256468 0.251097 0.476559 O\n0.248049 0.736789 0.529213 O\n0.751951 0.263211 0.470787 O\n0.743532 0.748903 0.523441 O\n0.895771 0.941423 0.146621 O\n0.914486 0.397772 0.191640 O\n0.426890 0.942419 0.149938 O\n0.438510 0.386989 0.167296 O\n0.104229 0.058577 0.853379 O\n0.573110 0.057581 0.850062 O\n0.085514 0.602228 0.808360 O\n0.561490 0.613011 0.832704 O\n",
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{
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{
"id": "mp-754378",
"created_at": "2022-09-04T14:40:38.729449Z",
"structure_string": "Li2 V6 O8\n1.0\n3.200572 3.016119 4.377666\n-2.994617 3.094352 -4.330783\n-2.921546 3.155368 4.324300\nLi V O\n2 6 8\ndirect\n0.999974 0.500018 0.000014 Li\n0.499974 0.500019 0.000014 Li\n0.999966 0.000021 0.500013 V\n0.999970 0.500022 0.500013 V\n0.499970 0.500022 0.500011 V\n0.499963 0.000021 0.500015 V\n0.499969 0.000021 0.000013 V\n0.999968 0.000021 0.000015 V\n0.012875 0.764233 0.735832 O\n0.514840 0.765856 0.734044 O\n0.485098 0.234185 0.265983 O\n0.987062 0.235809 0.264196 O\n0.000039 0.757876 0.258026 O\n0.499670 0.758139 0.258196 O\n0.500268 0.241909 0.741830 O\n0.999899 0.242168 0.741998 O\n",
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{
"id": "mp-754379",
"created_at": "2022-09-04T14:48:23.212054Z",
"structure_string": "Mn6 O8 F4\n1.0\n4.641931 0.000000 0.000000\n0.099848 5.567749 0.000000\n0.050467 0.460221 7.621427\nMn O F\n6 8 4\ndirect\n0.500000 0.500000 0.000000 Mn\n0.536819 0.843113 0.659222 Mn\n0.463181 0.156887 0.340778 Mn\n0.005192 0.327788 0.682763 Mn\n0.994808 0.672212 0.317237 Mn\n0.000000 0.000000 0.000000 Mn\n0.811181 0.043587 0.773932 O\n0.809737 0.704086 0.094568 O\n0.695216 0.537827 0.764626 O\n0.693906 0.872557 0.428628 O\n0.306094 0.127443 0.571372 O\n0.304784 0.462173 0.235374 O\n0.188819 0.956413 0.226068 O\n0.190263 0.295914 0.905432 O\n0.810345 0.368626 0.439018 F\n0.688469 0.192358 0.119176 F\n0.311531 0.807642 0.880824 F\n0.189655 0.631374 0.560982 F\n",
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{
"id": "mp-754381",
"created_at": "2022-09-04T14:39:43.254540Z",
"structure_string": "Zr6 N8\n1.0\n0.000000 4.605625 4.605625\n4.605625 0.000000 4.605625\n4.605625 4.605625 0.000000\nZr N\n6 8\ndirect\n0.625000 0.625000 0.125000 Zr\n0.625000 0.625000 0.625000 Zr\n0.250000 0.250000 0.250000 Zr\n0.625000 0.125000 0.625000 Zr\n0.000000 0.000000 0.000000 Zr\n0.125000 0.625000 0.625000 Zr\n0.867240 0.867240 0.398279 N\n0.867240 0.398279 0.867240 N\n0.867240 0.867240 0.867240 N\n0.398279 0.867240 0.867240 N\n0.382760 0.382760 0.382760 N\n0.851721 0.382760 0.382760 N\n0.382760 0.382760 0.851721 N\n0.382760 0.851721 0.382760 N\n",
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{
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"updated_at": "2021-11-28T01:36:05.614000Z",
"spacegroup": 191
},
{
"id": "mp-754383",
"created_at": "2022-09-04T14:46:13.371676Z",
"structure_string": "Ba2 Yb4 O8\n1.0\n-3.501917 3.501917 5.169347\n3.501917 -3.501917 5.169347\n3.501917 3.501917 -5.169347\nBa Yb O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.150514 0.433581 0.283067 O\n0.183581 0.400514 0.783067 O\n0.617447 0.400514 0.216933 O\n0.599486 0.382553 0.783067 O\n0.150514 0.867447 0.716933 O\n0.132553 0.849486 0.283067 O\n0.566419 0.849486 0.716933 O\n0.599486 0.816419 0.216933 O\n",
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{
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"structure_string": "Sc2 Tl2 O4\n1.0\n1.632372 -2.827350 0.000000\n1.632372 2.827350 0.000000\n0.000000 0.000000 12.968085\nSc Tl O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.000000 0.000000 0.500000 Sc\n0.666667 0.333333 0.750000 Tl\n0.333333 0.666667 0.250000 Tl\n0.666667 0.333333 0.081770 O\n0.666667 0.333333 0.418230 O\n0.333333 0.666667 0.581770 O\n0.333333 0.666667 0.918230 O\n",
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{
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"structure_string": "Li6 Cr3 Fe3 O12\n1.0\n5.177546 0.000000 0.000000\n-1.723945 5.697847 0.000000\n-0.868639 -1.811782 7.608781\nLi Cr Fe O\n6 3 3 12\ndirect\n0.500098 0.582363 0.834963 Li\n0.499902 0.417637 0.165037 Li\n0.498043 0.248977 0.499251 Li\n0.502003 0.085221 0.833245 Li\n0.497997 0.914779 0.166755 Li\n0.501957 0.751023 0.500749 Li\n0.000996 0.165431 0.666494 Cr\n0.000000 0.000000 0.000000 Cr\n0.999004 0.834569 0.333506 Cr\n0.000000 0.500000 0.000000 Fe\n0.000254 0.334626 0.333307 Fe\n0.999746 0.665374 0.666693 Fe\n0.771120 0.548332 0.417565 O\n0.772631 0.212790 0.084512 O\n0.228880 0.451668 0.582435 O\n0.772448 0.377491 0.750823 O\n0.227664 0.283239 0.913548 O\n0.774659 0.047287 0.420453 O\n0.225277 0.118041 0.247111 O\n0.772336 0.716761 0.086452 O\n0.227369 0.787210 0.915488 O\n0.774723 0.881959 0.752889 O\n0.225341 0.952713 0.579547 O\n0.227552 0.622509 0.249177 O\n",
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{
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{
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"structure_string": "Ba4 Sr4 I16\n1.0\n20.978552 0.000000 0.000000\n0.000000 6.081894 0.000000\n0.000000 0.003045 10.098074\nBa Sr I\n4 4 16\ndirect\n0.865443 0.185335 0.755043 Ba\n0.634557 0.185335 0.255043 Ba\n0.365443 0.814665 0.744957 Ba\n0.134557 0.814665 0.244957 Ba\n0.153638 0.294924 0.755493 Sr\n0.346362 0.294924 0.255493 Sr\n0.653638 0.705076 0.744507 Sr\n0.846362 0.705076 0.244507 Sr\n0.697903 0.204607 0.781711 I\n0.397560 0.308274 0.559911 I\n0.305283 0.300694 0.917208 I\n0.802097 0.204607 0.281711 I\n0.012737 0.254794 0.648481 I\n0.102440 0.308274 0.059911 I\n0.194717 0.300694 0.417208 I\n0.487263 0.254794 0.148481 I\n0.512737 0.745206 0.851519 I\n0.805283 0.699306 0.582792 I\n0.897560 0.691726 0.940089 I\n0.987263 0.745206 0.351519 I\n0.197903 0.795393 0.718289 I\n0.694717 0.699306 0.082792 I\n0.602440 0.691726 0.440089 I\n0.302097 0.795393 0.218289 I\n",
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.379000Z",
"spacegroup": 14
},
{
"id": "mp-754389",
"created_at": "2022-09-04T14:45:53.407762Z",
"structure_string": "Fe3 O3 F3\n1.0\n4.944034 -2.610985 0.000000\n4.944034 2.610985 0.000000\n3.565151 0.000000 4.307019\nFe O F\n3 3 3\ndirect\n0.860792 0.860792 0.860792 Fe\n0.642075 0.642075 0.642075 Fe\n0.326731 0.326731 0.326731 Fe\n0.589927 0.935863 0.248280 O\n0.248280 0.589927 0.935863 O\n0.935863 0.248280 0.589927 O\n0.060898 0.692774 0.493860 F\n0.692774 0.493860 0.060898 F\n0.493860 0.060898 0.692774 F\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.069755047177923,
"density_atomic": 0.08093752140388229,
"volume": 111.19688179095019,
"volume_molar": 7.440480824646478,
"formula_full": "Fe3 O3 F3",
"formula_reduced": "FeOF",
"formula_anonymous": "ABC",
"energy": -64.18842002,
"energy_per_atom": -7.132046668888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.97342001999999,
"band_gap": 1.4661,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.458000Z",
"spacegroup": 146
}
]
}