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{
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"structure_string": "Fe8 O14 F2\n1.0\n4.619291 0.000000 0.000000\n0.000000 4.620458 0.000000\n0.000000 0.006777 12.008033\nFe O F\n8 14 2\ndirect\n0.992046 0.254876 0.817709 Fe\n0.995389 0.248584 0.063155 Fe\n0.018390 0.272381 0.311335 Fe\n0.990199 0.253535 0.557772 Fe\n0.495389 0.751416 0.936845 Fe\n0.490199 0.746465 0.442228 Fe\n0.518390 0.727619 0.688665 Fe\n0.492046 0.745124 0.182291 Fe\n0.801392 0.443664 0.941853 O\n0.805487 0.450813 0.432362 O\n0.816461 0.426924 0.688635 O\n0.809178 0.445473 0.187462 O\n0.309178 0.554527 0.812538 O\n0.301392 0.556336 0.058147 O\n0.316461 0.573076 0.311365 O\n0.305487 0.549187 0.567638 O\n0.691439 0.936664 0.812765 O\n0.687910 0.942508 0.060920 O\n0.692768 0.937927 0.564813 O\n0.187910 0.057492 0.939080 O\n0.191439 0.063336 0.187235 O\n0.192768 0.062073 0.435187 O\n0.699343 0.954884 0.311467 F\n0.199343 0.045116 0.688533 F\n",
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{
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"structure_string": "La2 Th2 O7\n1.0\n3.992801 0.000000 0.000000\n0.000000 3.992801 0.000000\n0.000000 0.000000 11.454439\nLa Th O\n2 2 7\ndirect\n0.500000 0.000000 0.858186 La\n0.000000 0.500000 0.141814 La\n0.500000 0.000000 0.377402 Th\n0.000000 0.500000 0.622598 Th\n0.500000 0.500000 0.000000 O\n0.000000 0.000000 0.245531 O\n0.500000 0.500000 0.263191 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.754469 O\n0.500000 0.500000 0.736809 O\n",
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},
{
"id": "mp-753157",
"created_at": "2022-09-04T14:39:33.523865Z",
"structure_string": "Ti2 Fe4 O10\n1.0\n1.899282 -4.981200 0.000000\n1.899282 4.981200 0.000000\n0.000000 0.000000 10.066440\nTi Fe O\n2 4 10\ndirect\n0.131741 0.868259 0.060861 Ti\n0.868259 0.131741 0.560861 Ti\n0.139727 0.860273 0.433951 Fe\n0.191686 0.808314 0.750883 Fe\n0.808314 0.191686 0.250883 Fe\n0.860273 0.139727 0.933951 Fe\n0.044438 0.955562 0.616779 O\n0.050909 0.949091 0.887360 O\n0.685861 0.314139 0.073461 O\n0.695553 0.304447 0.430534 O\n0.235419 0.764581 0.246170 O\n0.764581 0.235419 0.746170 O\n0.304447 0.695553 0.930534 O\n0.314139 0.685861 0.573461 O\n0.949091 0.050909 0.387360 O\n0.955562 0.044438 0.116779 O\n",
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"volume": 190.4712082488674,
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"formula_full": "Ti2 Fe4 O10",
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"formula_anonymous": "AB2C5",
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"updated_at": "2021-11-28T01:34:25.913000Z",
"spacegroup": 36
},
{
"id": "mp-753158",
"created_at": "2022-09-04T14:44:11.445027Z",
"structure_string": "Ti1 Co2 O6\n1.0\n1.460129 6.293822 0.000000\n-1.460129 6.293822 0.000000\n0.000000 1.384173 5.591743\nTi Co O\n1 2 6\ndirect\n0.000000 0.000000 0.500000 Ti\n0.669457 0.669457 0.166320 Co\n0.330543 0.330543 0.833680 Co\n0.161603 0.161603 0.383267 O\n0.485987 0.485987 0.732466 O\n0.821954 0.821954 0.054209 O\n0.514013 0.514013 0.267534 O\n0.838397 0.838397 0.616733 O\n0.178046 0.178046 0.945791 O\n",
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"volume": 102.77391043255714,
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"formula_full": "Ti1 Co2 O6",
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{
"id": "mp-753159",
"created_at": "2022-09-04T14:47:04.211987Z",
"structure_string": "Li4 Nb2 Fe3 Te3 O16\n1.0\n6.362542 0.000000 0.000000\n3.085842 5.592720 0.000000\n0.124179 0.033131 10.135618\nLi Nb Fe Te O\n4 2 3 3 16\ndirect\n0.328992 0.334307 0.103919 Li\n0.023227 0.028443 0.017955 Li\n0.010599 0.007107 0.491862 Li\n0.668667 0.655107 0.584097 Li\n0.337257 0.332112 0.493220 Nb\n0.646949 0.642663 0.015325 Nb\n0.173224 0.145122 0.787906 Fe\n0.336398 0.824977 0.286357 Fe\n0.825698 0.333609 0.284831 Fe\n0.136714 0.637133 0.797972 Te\n0.659488 0.169312 0.764416 Te\n0.820563 0.818898 0.276496 Te\n0.201289 0.647077 0.425102 O\n0.505778 0.452900 0.652345 O\n0.283777 0.346735 0.901162 O\n0.968482 0.045557 0.674788 O\n0.012144 0.008031 0.198064 O\n0.637548 0.194376 0.410319 O\n0.040447 0.483587 0.663781 O\n0.497412 0.039677 0.651862 O\n0.851388 0.789975 0.909397 O\n0.176683 0.180435 0.416278 O\n0.544302 0.955219 0.156321 O\n0.953650 0.538487 0.155628 O\n0.656326 0.660120 0.382849 O\n0.361695 0.850587 0.923664 O\n0.511475 0.526111 0.145778 O\n0.829531 0.352635 0.920466 O\n",
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"formula_full": "Li4 Nb2 Fe3 Te3 O16",
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{
"id": "mp-753160",
"created_at": "2022-09-04T14:45:16.304346Z",
"structure_string": "Bi4 O4 F4\n1.0\n3.791646 0.000000 0.000000\n0.000000 6.376568 0.000000\n0.000000 0.000000 7.388758\nBi O F\n4 4 4\ndirect\n0.250000 0.219849 0.913572 Bi\n0.750000 0.280151 0.413572 Bi\n0.250000 0.719849 0.586428 Bi\n0.750000 0.780151 0.086428 Bi\n0.750000 0.137064 0.068262 O\n0.250000 0.362936 0.568262 O\n0.750000 0.637064 0.431738 O\n0.250000 0.862936 0.931738 O\n0.750000 0.042842 0.660754 F\n0.250000 0.457158 0.160754 F\n0.750000 0.542842 0.839246 F\n0.250000 0.957158 0.339246 F\n",
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{
"id": "mp-753161",
"created_at": "2022-09-04T14:39:33.635978Z",
"structure_string": "Li8 V4 O8 F8\n1.0\n-4.137650 4.134144 -0.000317\n4.145492 4.141467 8.306617\n0.081401 4.215775 -4.231323\nLi V O F\n8 4 8 8\ndirect\n0.886083 0.371492 0.228282 Li\n0.385855 0.871259 0.228107 Li\n0.183444 0.432776 0.633460 Li\n0.682777 0.932401 0.633558 Li\n0.923030 0.691514 0.634166 Li\n0.422067 0.192022 0.635124 Li\n0.442425 0.691780 0.634929 Li\n0.942705 0.192033 0.635098 Li\n0.939724 0.684761 0.118805 V\n0.995589 0.001453 0.008697 V\n0.439987 0.184540 0.118948 V\n0.496561 0.501116 0.006703 V\n0.325816 0.558261 0.348420 O\n0.824925 0.058677 0.350341 O\n0.302382 0.566291 0.892229 O\n0.801966 0.066446 0.893413 O\n0.806453 0.566623 0.892152 O\n0.305503 0.066750 0.893361 O\n0.052989 0.816964 0.894284 O\n0.553990 0.316656 0.892249 O\n0.577183 0.808207 0.846195 F\n0.076848 0.308627 0.846569 F\n0.545750 0.305586 0.370170 F\n0.045546 0.805533 0.370663 F\n0.083591 0.305870 0.371043 F\n0.582378 0.805930 0.371934 F\n0.812239 0.573302 0.375426 F\n0.312190 0.073134 0.375679 F\n",
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{
"id": "mp-753162",
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"structure_string": "Li2 Bi1 O3\n1.0\n2.220572 -4.969172 0.000000\n2.220572 4.969172 0.000000\n0.000000 0.000000 3.463870\nLi Bi O\n2 1 3\ndirect\n0.655519 0.344481 0.500000 Li\n0.344481 0.655519 0.500000 Li\n0.000000 0.000000 0.000000 Bi\n0.147539 0.852461 0.500000 O\n0.852461 0.147539 0.500000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"structure_string": "Ho2 I2 O2\n1.0\n11.037224 -1.957397 0.000000\n11.037224 1.957397 0.000000\n10.690089 0.000000 3.372493\nHo I O\n2 2 2\ndirect\n0.375664 0.375664 0.375664 Ho\n0.624336 0.624336 0.624336 Ho\n0.108381 0.108381 0.108381 I\n0.891619 0.891619 0.891619 I\n0.307369 0.307369 0.307369 O\n0.692631 0.692631 0.692631 O\n",
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{
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"structure_string": "Yb2 Ti2 O6\n1.0\n5.212118 -2.649381 0.000000\n5.212118 2.649381 0.000000\n3.865406 0.000000 4.386802\nYb Ti O\n2 2 6\ndirect\n0.361143 0.361143 0.361143 Yb\n0.638857 0.638857 0.638857 Yb\n0.148246 0.148246 0.148246 Ti\n0.851754 0.851754 0.851754 Ti\n0.434648 0.810313 0.026183 O\n0.810313 0.026183 0.434648 O\n0.026183 0.434648 0.810313 O\n0.973817 0.565352 0.189687 O\n0.189687 0.973817 0.565352 O\n0.565352 0.189687 0.973817 O\n",
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{
"id": "mp-753165",
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"structure_string": "Li2 Fe3 Ni1 O8\n1.0\n2.861488 4.922258 0.000000\n-2.861488 4.922258 0.000000\n0.000000 3.327329 4.899946\nLi Fe Ni O\n2 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Ni\n0.230705 0.230705 0.293307 O\n0.236856 0.746147 0.296354 O\n0.746147 0.236856 0.296354 O\n0.731706 0.731706 0.290920 O\n0.268294 0.268294 0.709080 O\n0.253853 0.763144 0.703646 O\n0.763144 0.253853 0.703646 O\n0.769295 0.769295 0.706693 O\n",
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{
"id": "mp-753166",
"created_at": "2022-09-04T14:43:13.882826Z",
"structure_string": "Li3 Co2 C4 O12\n1.0\n5.604998 0.000000 0.000000\n-2.725098 -5.442284 0.000000\n-2.146467 0.300394 -8.049039\nLi Co C O\n3 2 4 12\ndirect\n0.460567 0.904396 0.336724 Li\n0.190725 0.088202 0.652444 Li\n0.311897 0.616865 0.862815 Li\n0.928261 0.027077 0.010134 Co\n0.678737 0.494904 0.498655 Co\n0.383912 0.427551 0.214723 C\n0.923754 0.902324 0.300041 C\n0.682403 0.085257 0.695681 C\n0.725767 0.586865 0.793045 C\n0.226068 0.386643 0.066852 O\n0.122786 0.928413 0.240126 O\n0.729047 0.946727 0.204851 O\n0.332622 0.505107 0.338141 O\n0.602612 0.392354 0.255420 O\n0.919643 0.838927 0.454728 O\n0.625936 0.152608 0.541340 O\n0.487849 0.495704 0.679648 O\n0.934139 0.598601 0.745798 O\n0.496866 0.001868 0.777694 O\n0.927653 0.104974 0.762098 O\n0.736754 0.662014 0.933393 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Li",
"Co",
"C",
"O"
],
"chemical_system": "C-Co-Li-O",
"density": 2.561370276100123,
"density_atomic": 0.08553002517108685,
"volume": 245.52781269493866,
"volume_molar": 7.040966897827789,
"formula_full": "Li3 Co2 C4 O12",
"formula_reduced": "Li3Co2(CO3)4",
"formula_anonymous": "A2B3C4D12",
"energy": -154.66374328,
"energy_per_atom": -7.364940156190476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.14374328,
"band_gap": 0.9728,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0007935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.515000Z",
"spacegroup": 1
}
]
}