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{
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"results": [
{
"id": "mp-753588",
"created_at": "2022-09-04T14:47:04.202281Z",
"structure_string": "Li8 Mn4 O4 F12\n1.0\n3.064201 -0.000190 0.000030\n1.532378 -2.885418 9.959772\n0.000618 -9.960585 -0.057001\nLi Mn O F\n8 4 4 12\ndirect\n0.374997 0.250005 0.875000 Li\n0.875000 0.250001 0.374998 Li\n0.125004 0.749997 0.625002 Li\n0.624995 0.750008 0.125000 Li\n0.068487 0.863085 0.341427 Li\n0.568488 0.863083 0.841429 Li\n0.681510 0.636920 0.408579 Li\n0.181510 0.636923 0.908575 Li\n0.812314 0.375393 0.069866 Mn\n0.937696 0.124602 0.680142 Mn\n0.312308 0.375363 0.569875 Mn\n0.437682 0.124627 0.180118 Mn\n0.398734 0.202525 0.540203 O\n0.898721 0.202563 0.040189 O\n0.851279 0.297432 0.709804 O\n0.351268 0.297463 0.209792 O\n0.149430 0.701233 0.277088 F\n0.649429 0.701231 0.777091 F\n0.600571 0.798775 0.472914 F\n0.100566 0.798776 0.972912 F\n0.222053 0.555581 0.573525 F\n0.722029 0.555624 0.073509 F\n0.527960 0.944406 0.176470 F\n0.027980 0.944374 0.676494 F\n0.464555 0.070683 0.828737 F\n0.964551 0.070685 0.328717 F\n0.785441 0.429316 0.421276 F\n0.285441 0.429327 0.921266 F\n",
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"volume": 304.48803572291007,
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"formula_full": "Li8 Mn4 O4 F12",
"formula_reduced": "Li2MnOF3",
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"updated_at": "2021-11-28T01:37:57.787000Z",
"spacegroup": 12
},
{
"id": "mp-753589",
"created_at": "2022-09-04T14:39:14.925252Z",
"structure_string": "Li4 V2 Cr2 O8\n1.0\n3.001004 5.145538 0.000000\n-3.001004 5.145538 0.000000\n0.000000 1.675278 4.867730\nLi V Cr O\n4 2 2 8\ndirect\n0.123545 0.373564 0.753403 Li\n0.626436 0.876455 0.746597 Li\n0.373564 0.123545 0.253403 Li\n0.876455 0.626436 0.246597 Li\n0.624148 0.375852 0.750000 V\n0.375852 0.624148 0.250000 V\n0.123136 0.876864 0.750000 Cr\n0.876864 0.123136 0.250000 Cr\n0.486630 0.739956 0.510743 O\n0.991383 0.235696 0.507542 O\n0.235696 0.991383 0.007542 O\n0.513370 0.260044 0.489257 O\n0.008617 0.764304 0.492458 O\n0.260044 0.513370 0.989257 O\n0.739956 0.486630 0.010743 O\n0.764304 0.008617 0.992458 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"V",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-V",
"density": 3.994523606633591,
"density_atomic": 0.10643050964887611,
"volume": 150.33283268853498,
"volume_molar": 5.658284245624293,
"formula_full": "Li4 V2 Cr2 O8",
"formula_reduced": "Li2VCrO4",
"formula_anonymous": "ABC2D4",
"energy": -123.83734136,
"energy_per_atom": -7.739833835,
"energy_above_hull": null,
"is_stable": null,
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"updated_at": "2021-11-28T01:34:42.337000Z",
"spacegroup": 15
},
{
"id": "mp-753590",
"created_at": "2022-09-04T14:41:30.380678Z",
"structure_string": "Li3 Fe3 Co1 O8\n1.0\n5.157118 -2.956753 0.000000\n5.157118 2.956753 0.000000\n3.461911 0.000000 4.832539\nLi Fe Co O\n3 3 1 8\ndirect\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Co\n0.772468 0.239599 0.772468 O\n0.239599 0.772468 0.772468 O\n0.772468 0.772468 0.239599 O\n0.257219 0.257219 0.257219 O\n0.742781 0.742781 0.742781 O\n0.227532 0.227532 0.760401 O\n0.760401 0.227532 0.227532 O\n0.227532 0.760401 0.227532 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
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"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.22848154992887,
"density_atomic": 0.10178031275368221,
"volume": 147.37624196834008,
"volume_molar": 5.916803158754423,
"formula_full": "Li3 Fe3 Co1 O8",
"formula_reduced": "Li3Fe3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -104.57634696,
"energy_per_atom": -6.971756463999999,
"energy_above_hull": null,
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"energy_uncorrected": -90.67434696,
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"updated_at": "2021-11-28T01:35:19.778000Z",
"spacegroup": 166
},
{
"id": "mp-753591",
"created_at": "2022-09-04T14:39:59.351912Z",
"structure_string": "Mg3 Fe3 O8\n1.0\n5.209857 -2.994660 0.000000\n5.209857 2.994660 0.000000\n3.488506 0.000000 4.892946\nMg Fe O\n3 3 8\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.368182 0.368182 0.368182 Fe\n0.631818 0.631818 0.631818 Fe\n0.000000 0.000000 0.000000 Fe\n0.233237 0.762130 0.762130 O\n0.757756 0.757756 0.757756 O\n0.762130 0.762130 0.233237 O\n0.762130 0.233237 0.762130 O\n0.237870 0.237870 0.766763 O\n0.237870 0.766763 0.237870 O\n0.766763 0.237870 0.237870 O\n0.242244 0.242244 0.242244 O\n",
"nsites": 14,
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"elements": [
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O",
"density": 4.007266791354448,
"density_atomic": 0.09169682374542949,
"volume": 152.6770440693461,
"volume_molar": 6.567447501473753,
"formula_full": "Mg3 Fe3 O8",
"formula_reduced": "Mg3Fe3O8",
"formula_anonymous": "A3B3C8",
"energy": -100.40234825,
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"updated_at": "2021-11-28T01:34:41.947000Z",
"spacegroup": 166
},
{
"id": "mp-753592",
"created_at": "2022-09-04T14:41:02.287859Z",
"structure_string": "Li2 Mn4 F14\n1.0\n-5.698966 0.000000 0.000000\n-0.297795 -6.484844 0.000000\n1.706160 2.804454 8.059828\nLi Mn F\n2 4 14\ndirect\n0.910625 0.589536 0.273010 Li\n0.089375 0.410464 0.726990 Li\n0.709590 0.982929 0.167631 Mn\n0.223216 0.211125 0.304383 Mn\n0.776784 0.788875 0.695617 Mn\n0.290410 0.017071 0.832369 Mn\n0.648139 0.700503 0.141869 F\n0.306692 0.092015 0.077124 F\n0.065286 0.931717 0.258016 F\n0.828611 0.261015 0.193285 F\n0.245458 0.489704 0.299928 F\n0.826127 0.694508 0.482635 F\n0.572199 0.096189 0.358596 F\n0.427801 0.903811 0.641404 F\n0.173873 0.305492 0.517365 F\n0.754542 0.510296 0.700072 F\n0.171389 0.738985 0.806715 F\n0.934714 0.068283 0.741984 F\n0.693308 0.907985 0.922876 F\n0.351861 0.299497 0.858131 F\n",
"nsites": 20,
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"elements": [
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"Mn",
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],
"chemical_system": "F-Li-Mn",
"density": 2.7852259520708587,
"density_atomic": 0.06714421839109411,
"volume": 297.8663015109692,
"volume_molar": 8.968963976798287,
"formula_full": "Li2 Mn4 F14",
"formula_reduced": "LiMn2F7",
"formula_anonymous": "AB2C7",
"energy": -122.77060767,
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"updated_at": "2021-11-28T01:35:08.239000Z",
"spacegroup": 2
},
{
"id": "mp-753593",
"created_at": "2022-09-04T14:46:53.329531Z",
"structure_string": "Ti10 O13\n1.0\n2.086900 4.654188 0.000000\n-2.086900 4.654188 0.000000\n0.000000 0.893659 12.105404\nTi O\n10 13\ndirect\n0.832646 0.832646 0.540241 Ti\n0.549172 0.549172 0.625470 Ti\n0.450828 0.450828 0.374530 Ti\n0.167354 0.167354 0.459759 Ti\n0.384685 0.384685 0.154417 Ti\n0.068872 0.068872 0.231919 Ti\n0.306418 0.306418 0.927768 Ti\n0.693582 0.693582 0.072232 Ti\n0.931128 0.931128 0.768081 Ti\n0.615315 0.615315 0.845583 Ti\n0.037504 0.037504 0.610682 O\n0.736378 0.736378 0.696153 O\n0.357751 0.357751 0.539573 O\n0.962496 0.962496 0.389318 O\n0.642249 0.642249 0.460427 O\n0.263622 0.263622 0.303847 O\n0.882353 0.882353 0.152478 O\n0.581866 0.581866 0.227151 O\n0.812955 0.812955 0.920930 O\n0.500000 0.500000 0.000000 O\n0.187045 0.187045 0.079070 O\n0.418134 0.418134 0.772849 O\n0.117647 0.117647 0.847522 O\n",
"nsites": 23,
"nelements": 2,
"elements": [
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"O"
],
"chemical_system": "O-Ti",
"density": 4.8488348601828966,
"density_atomic": 0.09780768759114292,
"volume": 235.15533969216128,
"volume_molar": 6.157124156920914,
"formula_full": "Ti10 O13",
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"energy": -215.44407193,
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"updated_at": "2021-11-28T01:37:42.512000Z",
"spacegroup": 12
},
{
"id": "mp-753594",
"created_at": "2022-09-04T14:39:43.284487Z",
"structure_string": "Bi2 O2 F2\n1.0\n4.014177 0.000000 0.000000\n0.000000 4.014177 0.000000\n0.000000 0.000000 5.806580\nBi O F\n2 2 2\ndirect\n0.000000 0.500000 0.715967 Bi\n0.500000 0.000000 0.284033 Bi\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 F\n0.500000 0.500000 0.000000 F\n",
"nsites": 6,
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"elements": [
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],
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"density": 8.659975659396876,
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"volume": 93.56500612628483,
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"formula_full": "Bi2 O2 F2",
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"updated_at": "2021-11-28T01:34:43.451000Z",
"spacegroup": 129
},
{
"id": "mp-753595",
"created_at": "2022-09-04T14:42:54.863309Z",
"structure_string": "Mg6 Fe4 O10\n1.0\n-2.167853 -4.358833 -2.108128\n4.356760 -2.185530 2.104512\n-2.179813 -4.358572 6.334952\nMg Fe O\n6 4 10\ndirect\n0.900554 0.799544 0.699575 Mg\n0.400557 0.799541 0.199576 Mg\n0.493576 0.993700 0.499241 Mg\n0.993584 0.993698 0.999253 Mg\n0.807692 0.605245 0.399768 Mg\n0.307702 0.605238 0.899779 Mg\n0.596387 0.200792 0.797822 Fe\n0.204553 0.398212 0.601227 Fe\n0.096353 0.200781 0.297809 Fe\n0.704641 0.398234 0.101225 Fe\n0.150532 0.799587 0.449546 O\n0.650519 0.799589 0.949562 O\n0.841050 0.197675 0.546872 O\n0.341077 0.197711 0.046951 O\n0.960039 0.401320 0.852233 O\n0.460005 0.401274 0.352162 O\n0.239353 0.984186 0.751066 O\n0.739296 0.984173 0.251098 O\n0.061941 0.614698 0.147937 O\n0.561888 0.614683 0.647970 O\n",
"nsites": 20,
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"formula_full": "Mg6 Fe4 O10",
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"updated_at": "2021-11-28T01:35:57.446000Z",
"spacegroup": 12
},
{
"id": "mp-753596",
"created_at": "2022-09-04T14:39:27.596390Z",
"structure_string": "V2 Cr2 P4 H4 O20\n1.0\n4.390193 -1.966373 4.730338\n-1.925617 7.131349 -0.020467\n-5.938315 -2.086369 4.938805\nV Cr P H O\n2 2 4 4 20\ndirect\n0.500071 0.499695 0.500086 V\n0.999922 0.500276 0.000017 V\n0.999919 0.000221 0.000081 Cr\n0.500069 0.999730 0.499866 Cr\n0.508198 0.218942 0.169586 P\n0.008265 0.218962 0.669716 P\n0.491752 0.781014 0.830316 P\n0.991748 0.781089 0.330390 P\n0.178160 0.336180 0.162654 H\n0.678417 0.335410 0.662409 H\n0.821909 0.664715 0.837609 H\n0.321793 0.663732 0.337401 H\n0.449829 0.713688 0.414992 O\n0.949730 0.714931 0.915453 O\n0.550587 0.285263 0.584600 O\n0.050234 0.286243 0.084980 O\n0.435085 0.364271 0.282318 O\n0.935121 0.364452 0.782290 O\n0.564858 0.635547 0.717744 O\n0.064829 0.635671 0.217642 O\n0.301703 0.638314 0.947704 O\n0.801683 0.638280 0.447682 O\n0.698012 0.361830 0.052177 O\n0.198298 0.361590 0.552342 O\n0.311457 0.077203 0.061920 O\n0.811569 0.077083 0.561964 O\n0.688351 0.922850 0.938040 O\n0.188467 0.922779 0.438081 O\n0.601952 0.115020 0.278352 O\n0.101959 0.115160 0.778648 O\n0.398068 0.884865 0.721356 O\n0.897983 0.884994 0.221583 O\n",
"nsites": 32,
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"volume": 354.82258833176564,
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"formula_full": "V2 Cr2 P4 H4 O20",
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"energy": -244.04207973,
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{
"id": "mp-753597",
"created_at": "2022-09-04T14:46:05.472811Z",
"structure_string": "Li4 V2 F12\n1.0\n5.230218 0.000000 0.000000\n0.000000 5.200055 0.000000\n0.000000 5.154063 7.638878\nLi V F\n4 2 12\ndirect\n0.238311 0.495661 0.502592 Li\n0.293437 0.717286 0.774637 Li\n0.761689 0.495661 0.002592 Li\n0.706563 0.717286 0.274637 Li\n0.250015 0.001758 0.999412 V\n0.749985 0.001758 0.499412 V\n0.191717 0.359690 0.767935 F\n0.942305 0.066893 0.074173 F\n0.925407 0.744140 0.440945 F\n0.434859 0.265905 0.039903 F\n0.463812 0.894346 0.432098 F\n0.671442 0.674817 0.733012 F\n0.808283 0.359690 0.267935 F\n0.057695 0.066893 0.574173 F\n0.074593 0.744140 0.940945 F\n0.565141 0.265905 0.539903 F\n0.536188 0.894346 0.932098 F\n0.328558 0.674817 0.233012 F\n",
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"elements": [
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"volume": 207.75778293494764,
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"formula_full": "Li4 V2 F12",
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"updated_at": "2021-11-28T01:37:19.077000Z",
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{
"id": "mp-753598",
"created_at": "2022-09-04T14:42:06.278548Z",
"structure_string": "Li4 V2 C4 O12\n1.0\n4.896815 0.000290 0.023176\n0.000370 6.417142 -0.000299\n0.321167 -0.000313 8.330369\nLi V C O\n4 2 4 12\ndirect\n0.018427 0.275131 0.666978 Li\n0.481527 0.775163 0.832989 Li\n0.518392 0.224867 0.166998 Li\n0.981561 0.724831 0.332982 Li\n0.999929 0.999836 0.000143 V\n0.500021 0.500105 0.500024 V\n0.013628 0.275265 0.323417 C\n0.486348 0.775223 0.176599 C\n0.513629 0.224761 0.823401 C\n0.986368 0.724772 0.676569 C\n0.130896 0.190497 0.197032 O\n0.153665 0.302725 0.450409 O\n0.259242 0.167034 0.822682 O\n0.240789 0.667119 0.677278 O\n0.346346 0.802688 0.049582 O\n0.369102 0.690561 0.302964 O\n0.630914 0.309496 0.697000 O\n0.653684 0.197290 0.950425 O\n0.759214 0.332975 0.322689 O\n0.740811 0.832866 0.177305 O\n0.846343 0.697318 0.549567 O\n0.869164 0.809473 0.802967 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"V",
"C",
"O"
],
"chemical_system": "C-Li-O-V",
"density": 2.345512636229155,
"density_atomic": 0.08405863830255005,
"volume": 261.72206026959395,
"volume_molar": 7.16421403154863,
"formula_full": "Li4 V2 C4 O12",
"formula_reduced": "Li2V(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -168.95076088000002,
"energy_per_atom": -7.679580040000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -157.30676088,
"band_gap": 2.4011,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9733376,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.451000Z",
"spacegroup": 14
},
{
"id": "mp-753599",
"created_at": "2022-09-04T14:45:26.883855Z",
"structure_string": "Li2 V2 F12\n1.0\n8.637155 0.000000 0.000000\n0.000000 5.044339 0.000000\n0.000000 1.798012 4.843789\nLi V F\n2 2 12\ndirect\n0.321586 0.895467 0.043043 Li\n0.821586 0.104533 0.956957 Li\n0.003475 0.756338 0.508008 V\n0.503475 0.243662 0.491992 V\n0.855668 0.719757 0.268498 F\n0.478869 0.617462 0.288174 F\n0.154919 0.675342 0.301292 F\n0.650288 0.195770 0.263850 F\n0.010706 0.120181 0.282758 F\n0.356910 0.153916 0.284618 F\n0.654919 0.324658 0.698708 F\n0.978869 0.382538 0.711826 F\n0.355668 0.280243 0.731502 F\n0.856910 0.846084 0.715382 F\n0.510706 0.879819 0.717242 F\n0.150288 0.804230 0.736150 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"V",
"F"
],
"chemical_system": "F-Li-V",
"density": 2.7047451534302978,
"density_atomic": 0.07581581142779105,
"volume": 211.0377729748209,
"volume_molar": 7.943119840820597,
"formula_full": "Li2 V2 F12",
"formula_reduced": "LiVF6",
"formula_anonymous": "ABC6",
"energy": -91.74911162,
"energy_per_atom": -5.73431947625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.80511162,
"band_gap": 3.1403000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024689,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.041000Z",
"spacegroup": 4
}
]
}