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{
"id": "mp-754733",
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"structure_string": "Li4 Ti2 Cr3 Co3 O16\n1.0\n5.749030 -0.015638 0.033792\n-2.888040 5.007335 -0.000941\n0.054127 0.029489 9.407728\nLi Ti Cr Co O\n4 2 3 3 16\ndirect\n0.332864 0.666838 0.889000 Li\n0.992383 0.993624 0.993962 Li\n0.997452 0.998326 0.497081 Li\n0.664890 0.333690 0.394415 Li\n0.338878 0.668663 0.500250 Ti\n0.670846 0.335642 0.995295 Ti\n0.172611 0.825385 0.218568 Cr\n0.172572 0.347640 0.217040 Cr\n0.349500 0.174414 0.720394 Cr\n0.657649 0.829682 0.213473 Co\n0.826586 0.657368 0.714284 Co\n0.826513 0.169326 0.714036 Co\n0.167537 0.834328 0.599056 O\n0.034761 0.517137 0.341201 O\n0.336341 0.669298 0.103694 O\n0.996895 0.999061 0.303951 O\n0.995838 0.998006 0.801374 O\n0.167100 0.331981 0.598770 O\n0.482681 0.961543 0.338513 O\n0.482845 0.522971 0.337436 O\n0.330768 0.165308 0.097204 O\n0.666971 0.833358 0.601640 O\n0.519775 0.481963 0.840070 O\n0.519878 0.037236 0.840219 O\n0.671259 0.336156 0.607087 O\n0.833160 0.665665 0.099408 O\n0.956475 0.477995 0.832115 O\n0.834973 0.167694 0.098305 O\n",
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{
"id": "mp-754734",
"created_at": "2022-09-04T14:48:28.162000Z",
"structure_string": "Li4 Mn6 B6 O18\n1.0\n6.215075 0.000000 0.000000\n-1.301299 7.675713 0.000000\n-2.738407 -3.564048 7.920714\nLi Mn B O\n4 6 6 18\ndirect\n0.686711 0.994242 0.114749 Li\n0.999529 0.660333 0.219936 Li\n0.313289 0.005758 0.885251 Li\n0.000471 0.339667 0.780064 Li\n0.036040 0.293059 0.437692 Mn\n0.963960 0.706941 0.562308 Mn\n0.694375 0.944979 0.762599 Mn\n0.605222 0.367664 0.874509 Mn\n0.394778 0.632336 0.125491 Mn\n0.305625 0.055021 0.237401 Mn\n0.359113 0.638653 0.789677 B\n0.259786 0.030572 0.549331 B\n0.640887 0.361347 0.210323 B\n0.740214 0.969428 0.450669 B\n0.033373 0.297067 0.104903 B\n0.966627 0.702933 0.895097 B\n0.207547 0.579367 0.620715 O\n0.001945 0.177560 0.190666 O\n0.515239 0.819459 0.879790 O\n0.998055 0.822440 0.809334 O\n0.400225 0.082961 0.717042 O\n0.792453 0.420633 0.379285 O\n0.112117 0.848030 0.449487 O\n0.484761 0.180541 0.120210 O\n0.665659 0.490518 0.138086 O\n0.716073 0.835808 0.522948 O\n0.887883 0.151970 0.550513 O\n0.183039 0.476138 0.195585 O\n0.599775 0.917039 0.282958 O\n0.899576 0.225506 0.932271 O\n0.334341 0.509482 0.861914 O\n0.816961 0.523862 0.804415 O\n0.283927 0.164192 0.477052 O\n0.100424 0.774494 0.067729 O\n",
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"volume": 377.85870669415107,
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"formula_full": "Li4 Mn6 B6 O18",
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},
{
"id": "mp-754735",
"created_at": "2022-09-04T14:44:10.758085Z",
"structure_string": "Li2 Ni3 Sb1 O8\n1.0\n6.013706 0.069052 0.049147\n3.066655 5.173309 0.049420\n3.066883 1.770859 4.861613\nLi Ni Sb O\n2 3 1 8\ndirect\n0.126286 0.126278 0.126282 Li\n0.873718 0.873724 0.873720 Li\n0.000005 0.499991 0.500000 Ni\n0.500000 0.000005 0.500007 Ni\n0.499991 0.500012 0.999995 Ni\n0.499999 0.499999 0.500000 Sb\n0.270289 0.270308 0.270291 O\n0.261701 0.261614 0.722039 O\n0.261586 0.722013 0.261731 O\n0.722016 0.261713 0.261600 O\n0.277985 0.738284 0.738399 O\n0.738414 0.277985 0.738268 O\n0.738299 0.738386 0.277960 O\n0.729712 0.729690 0.729708 O\n",
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"elements": [
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"density": 4.894205381010992,
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"formula_full": "Li2 Ni3 Sb1 O8",
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"spacegroup": 166
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{
"id": "mp-754736",
"created_at": "2022-09-04T14:41:20.897150Z",
"structure_string": "Ba1 Sr3 I8\n1.0\n-4.071792 4.071792 8.162487\n4.071792 -4.071792 8.162487\n4.071793 4.071792 -8.162487\nBa Sr I\n1 3 8\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Sr\n0.250000 0.750000 0.500000 Sr\n0.750000 0.250000 0.500000 Sr\n0.872806 0.381419 0.000000 I\n0.381419 0.381419 0.508613 I\n0.618581 0.127194 0.000000 I\n0.127194 0.127194 0.508613 I\n0.872806 0.872806 0.491387 I\n0.381419 0.872806 0.000000 I\n0.127194 0.618581 0.000000 I\n0.618581 0.618581 0.491387 I\n",
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{
"id": "mp-754737",
"created_at": "2022-09-04T14:41:08.904159Z",
"structure_string": "Li5 Nb2 V5 O12\n1.0\n5.241921 0.230678 -0.152631\n2.495714 4.615449 0.152631\n-0.716631 1.144220 10.110640\nLi Nb V O\n5 2 5 12\ndirect\n0.164785 0.679454 0.504817 Li\n0.318024 0.824707 0.992070 Li\n0.679454 0.164785 0.995183 Li\n0.824707 0.318024 0.507930 Li\n0.923087 0.923087 0.750000 Li\n0.251786 0.251786 0.750000 Nb\n0.743290 0.743290 0.250000 Nb\n0.997811 0.503781 0.993424 V\n0.503781 0.997811 0.506576 V\n0.431256 0.431256 0.250000 V\n0.581671 0.581671 0.750000 V\n0.078063 0.078063 0.250000 V\n0.974790 0.203042 0.869767 O\n0.203042 0.974790 0.630233 O\n0.122749 0.382001 0.368141 O\n0.382001 0.122749 0.131859 O\n0.291847 0.532602 0.869355 O\n0.532602 0.291847 0.630645 O\n0.457286 0.710380 0.382449 O\n0.710380 0.457286 0.117551 O\n0.614294 0.887551 0.868524 O\n0.887551 0.614294 0.631476 O\n0.790089 0.035653 0.375840 O\n0.035653 0.790089 0.124160 O\n",
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{
"id": "mp-754738",
"created_at": "2022-09-04T14:44:07.606904Z",
"structure_string": "Co8 O12 F4\n1.0\n4.402093 0.000000 0.000000\n-0.012250 5.910096 0.000000\n-0.140232 -2.951049 8.766763\nCo O F\n8 12 4\ndirect\n0.467379 0.629287 0.761952 Co\n0.520216 0.119346 0.735600 Co\n0.511679 0.383912 0.254987 Co\n0.532783 0.864308 0.244986 Co\n0.987953 0.503215 0.005553 Co\n0.008972 0.747636 0.500285 Co\n0.965069 0.997437 0.995638 Co\n0.006165 0.252763 0.498881 Co\n0.802622 0.304009 0.103446 O\n0.808968 0.047261 0.593497 O\n0.801475 0.795994 0.099888 O\n0.675497 0.923901 0.843934 O\n0.703181 0.172902 0.346586 O\n0.685088 0.422312 0.849033 O\n0.704200 0.672809 0.347251 O\n0.301800 0.827434 0.653855 O\n0.303445 0.326981 0.653690 O\n0.317261 0.577713 0.155817 O\n0.202154 0.451900 0.402884 O\n0.181609 0.701913 0.905506 O\n0.782876 0.555030 0.610037 F\n0.309997 0.075735 0.149368 F\n0.221633 0.946381 0.391374 F\n0.197975 0.199824 0.895952 F\n",
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{
"id": "mp-754739",
"created_at": "2022-09-04T14:39:37.144486Z",
"structure_string": "Ca2 Be6 O8\n1.0\n2.288281 -3.963418 0.000000\n2.288281 3.963418 0.000000\n0.000000 0.000000 8.786886\nCa Be O\n2 6 8\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.070754 Be\n0.000000 0.000000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.333333 0.666667 0.429246 Be\n0.666667 0.333333 0.570754 Be\n0.666667 0.333333 0.929246 Be\n0.000000 0.665165 0.500000 O\n0.000000 0.665165 0.000000 O\n0.333333 0.666667 0.250000 O\n0.334835 0.334835 0.500000 O\n0.334835 0.334835 0.000000 O\n0.666667 0.333333 0.750000 O\n0.665165 0.000000 0.500000 O\n0.665165 0.000000 0.000000 O\n",
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{
"id": "mp-754740",
"created_at": "2022-09-04T14:41:02.121954Z",
"structure_string": "Li4 Nb2 V3 Co3 O16\n1.0\n2.985768 5.192648 0.000000\n-2.985768 5.192648 0.000000\n0.000000 0.094529 9.788002\nLi Nb V Co O\n4 2 3 3 16\ndirect\n0.666685 0.666685 0.902955 Li\n0.994585 0.994585 0.995441 Li\n0.996062 0.996062 0.487713 Li\n0.337900 0.337900 0.399384 Li\n0.653197 0.653197 0.488769 Nb\n0.333832 0.333832 0.999882 Nb\n0.824031 0.824031 0.228119 V\n0.652995 0.162871 0.717702 V\n0.162871 0.652995 0.717702 V\n0.835256 0.341486 0.211687 Co\n0.341486 0.835256 0.211687 Co\n0.169009 0.169009 0.708611 Co\n0.827003 0.328818 0.595047 O\n0.521472 0.521472 0.349215 O\n0.685286 0.685286 0.108772 O\n0.989872 0.989872 0.298577 O\n0.990926 0.990926 0.806259 O\n0.328818 0.827003 0.595047 O\n0.967607 0.532329 0.352614 O\n0.532329 0.967607 0.352614 O\n0.166078 0.166078 0.081320 O\n0.834485 0.834485 0.602801 O\n0.496215 0.038059 0.836911 O\n0.038059 0.496215 0.836911 O\n0.351180 0.351180 0.604403 O\n0.658897 0.165392 0.090438 O\n0.480978 0.480978 0.835373 O\n0.165392 0.658897 0.090438 O\n",
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{
"id": "mp-754741",
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"structure_string": "Zr4 O8\n1.0\n5.074989 0.000000 0.000000\n0.000000 5.440157 0.000000\n0.000000 0.000000 5.902279\nZr O\n4 8\ndirect\n0.417872 0.250000 0.857180 Zr\n0.917872 0.750000 0.642820 Zr\n0.082128 0.250000 0.357180 Zr\n0.582128 0.750000 0.142820 Zr\n0.221059 0.013601 0.618193 O\n0.721059 0.986399 0.881807 O\n0.221059 0.486399 0.618193 O\n0.721059 0.513601 0.881807 O\n0.278941 0.013601 0.118193 O\n0.778941 0.986399 0.381807 O\n0.278941 0.486399 0.118193 O\n0.778941 0.513601 0.381807 O\n",
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{
"id": "mp-754742",
"created_at": "2022-09-04T14:47:10.055960Z",
"structure_string": "Li1 Co2 O4\n1.0\n9.458926 -1.407216 0.000000\n9.458926 1.407216 0.000000\n9.249573 0.000000 2.428362\nLi Co O\n1 2 4\ndirect\n0.913351 0.913351 0.913351 Li\n0.497295 0.497295 0.497295 Co\n0.002088 0.002088 0.002088 Co\n0.366537 0.366537 0.366537 O\n0.630987 0.630987 0.630987 O\n0.201784 0.201784 0.201784 O\n0.799458 0.799458 0.799458 O\n",
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"formation_energy_per_atom": null,
"energy_uncorrected": -39.70909192,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5138432,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.281000Z",
"spacegroup": 160
},
{
"id": "mp-754743",
"created_at": "2022-09-04T14:43:01.286403Z",
"structure_string": "Na8 Fe4 O8\n1.0\n3.006522 0.000016 -0.000004\n-1.503244 5.296490 8.506097\n1.503221 -5.296311 8.505983\nNa Fe O\n8 4 8\ndirect\n0.143599 0.477231 0.190045 Na\n0.143602 0.977233 0.690044 Na\n0.856399 0.440042 0.727231 Na\n0.856389 0.940039 0.227231 Na\n0.391204 0.814792 0.032391 Na\n0.391197 0.314796 0.532393 Na\n0.608809 0.282387 0.064787 Na\n0.608810 0.782383 0.564791 Na\n0.122491 0.624406 0.379372 Fe\n0.877490 0.129364 0.374399 Fe\n0.122520 0.124408 0.879368 Fe\n0.877483 0.629360 0.874400 Fe\n0.272754 0.474778 0.929272 O\n0.272748 0.974777 0.429270 O\n0.727265 0.679280 0.224764 O\n0.727262 0.179285 0.724765 O\n0.484867 0.781163 0.811459 O\n0.484862 0.281164 0.311463 O\n0.515122 0.061442 0.031169 O\n0.515128 0.561451 0.531166 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Na",
"Fe",
"O"
],
"chemical_system": "Fe-Na-O",
"density": 3.2812375490376766,
"density_atomic": 0.07382895467546371,
"volume": 270.89642658379387,
"volume_molar": 8.156882061343063,
"formula_full": "Na8 Fe4 O8",
"formula_reduced": "Na2FeO2",
"formula_anonymous": "AB2C2",
"energy": -114.53116384,
"energy_per_atom": -5.726558192000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.01116384,
"band_gap": 0.6480999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:58.791000Z",
"spacegroup": 36
},
{
"id": "mp-754744",
"created_at": "2022-09-04T14:45:37.687222Z",
"structure_string": "Li4 Mn4 B4 O12\n1.0\n5.727977 0.000014 -0.220074\n0.000018 7.684228 -0.000028\n1.935338 -0.000018 6.286814\nLi Mn B O\n4 4 4 12\ndirect\n0.093793 0.282224 0.758999 Li\n0.406219 0.782227 0.741001 Li\n0.593793 0.217783 0.259013 Li\n0.906226 0.717772 0.240984 Li\n0.276081 0.517562 0.401199 Mn\n0.776062 0.982435 0.901179 Mn\n0.223951 0.017576 0.098860 Mn\n0.723948 0.482436 0.598828 Mn\n0.064891 0.330099 0.176221 B\n0.435100 0.830079 0.323770 B\n0.564903 0.169900 0.676214 B\n0.935101 0.669918 0.823762 B\n0.956606 0.207323 0.073655 O\n0.543384 0.707305 0.426322 O\n0.456601 0.292668 0.573653 O\n0.043384 0.792693 0.926314 O\n0.060031 0.530194 0.714825 O\n0.560034 0.969802 0.214845 O\n0.439961 0.030198 0.785202 O\n0.939941 0.469802 0.285204 O\n0.304249 0.306884 0.179593 O\n0.195749 0.806894 0.320378 O\n0.804253 0.193122 0.679592 O\n0.695739 0.693102 0.820386 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 2.86309299305349,
"density_atomic": 0.08571811953564958,
"volume": 279.9874767436839,
"volume_molar": 7.025516649948711,
"formula_full": "Li4 Mn4 B4 O12",
"formula_reduced": "LiMnBO3",
"formula_anonymous": "ABCD3",
"energy": -188.46861823,
"energy_per_atom": -7.852859092916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -173.55261823,
"band_gap": 2.4009,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.309000Z",
"spacegroup": 14
}
]
}