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{
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"results": [
{
"id": "mp-661485",
"created_at": "2022-09-04T14:40:01.101477Z",
"structure_string": "K4 Cu2 C4 O12\n1.0\n0.000000 5.809485 8.946143\n3.124067 0.000000 8.946143\n3.124067 5.809485 0.000000\nK Cu C O\n4 2 4 12\ndirect\n0.575800 0.019607 0.582853 K\n0.805976 0.591104 0.028649 K\n0.661353 0.433883 0.681757 K\n0.220246 0.676824 0.432060 K\n0.996399 0.999407 0.005563 Cu\n0.249562 0.254318 0.244605 Cu\n0.167521 0.576832 0.998925 C\n0.256384 0.997160 0.577395 C\n0.251375 0.997172 0.093762 C\n0.659981 0.089946 0.996572 C\n0.993001 0.817283 0.163857 O\n0.019652 0.171894 0.814694 O\n0.094480 0.217398 0.242432 O\n0.448363 0.241872 0.221333 O\n0.102048 0.496322 0.097313 O\n0.312890 0.088175 0.480359 O\n0.156919 0.948155 0.140990 O\n0.755855 0.144543 0.948939 O\n0.351820 0.470622 0.767053 O\n0.402276 0.772425 0.473371 O\n0.470038 0.854940 0.909138 O\n0.779777 0.901588 0.837776 O\n",
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{
"id": "mp-975387",
"created_at": "2022-09-04T14:40:01.104225Z",
"structure_string": "Rb1 Ba1 O3\n1.0\n4.995185 0.000000 0.000000\n0.000000 4.995185 0.000000\n0.000000 0.000000 4.995185\nRb Ba O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"volume": 124.63922265174297,
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"formula_full": "Rb1 Ba1 O3",
"formula_reduced": "RbBaO3",
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"energy_uncorrected": -22.079820410000004,
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"updated_at": "2021-11-28T01:34:44.629000Z",
"spacegroup": 221
},
{
"id": "mp-14552",
"created_at": "2022-09-04T14:40:01.126238Z",
"structure_string": "Ba4 Sr2 U2 O12\n1.0\n6.371989 0.000000 0.000000\n0.000000 6.300323 0.000000\n0.000000 6.262927 8.933445\nBa Sr U O\n4 2 2 12\ndirect\n0.464756 0.242107 0.248931 Ba\n0.964756 0.757893 0.251069 Ba\n0.035244 0.242107 0.748931 Ba\n0.535244 0.757893 0.751069 Ba\n0.500000 0.500000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 U\n0.000000 0.000000 0.500000 U\n0.468546 0.314056 0.773744 O\n0.968546 0.685944 0.726256 O\n0.531454 0.685944 0.226256 O\n0.031454 0.314056 0.273744 O\n0.190164 0.776928 0.457730 O\n0.690164 0.223072 0.042270 O\n0.809836 0.223072 0.542270 O\n0.309836 0.776928 0.957730 O\n0.765469 0.864493 0.947848 O\n0.265469 0.135507 0.552152 O\n0.234531 0.135507 0.052152 O\n0.734531 0.864493 0.447848 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.447899466665863,
"density_atomic": 0.05576647520734959,
"volume": 358.6384100059484,
"volume_molar": 10.798854934992068,
"formula_full": "Ba4 Sr2 U2 O12",
"formula_reduced": "Ba2SrUO6",
"formula_anonymous": "ABC2D6",
"energy": -163.20496048,
"energy_per_atom": -8.160248024000001,
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"updated_at": "2021-11-28T01:34:46.128000Z",
"spacegroup": 14
},
{
"id": "mp-1177416",
"created_at": "2022-09-04T14:40:01.137758Z",
"structure_string": "Li10 Mn8 P16 O56\n1.0\n9.764858 0.000000 0.000000\n-0.110329 9.769280 0.000000\n-0.086406 -2.526828 11.042606\nLi Mn P O\n10 8 16 56\ndirect\n0.570051 0.842178 0.463489 Li\n0.892428 0.911215 0.976985 Li\n0.404275 0.577935 0.019348 Li\n0.034547 0.619454 0.500806 Li\n0.207751 0.384217 0.545245 Li\n0.412921 0.151363 0.038826 Li\n0.898683 0.353297 0.963228 Li\n0.107472 0.093614 0.031893 Li\n0.418823 0.165263 0.542919 Li\n0.724686 0.129024 0.452116 Li\n0.072818 0.798607 0.322068 Mn\n0.773845 0.722591 0.164653 Mn\n0.290482 0.756832 0.824251 Mn\n0.576331 0.697159 0.672358 Mn\n0.421718 0.297759 0.323576 Mn\n0.714034 0.239892 0.172441 Mn\n0.222515 0.261483 0.829288 Mn\n0.930715 0.206819 0.673291 Mn\n0.558663 0.972903 0.239731 P\n0.292258 0.878535 0.110608 P\n0.070245 0.940829 0.761694 P\n0.854238 0.880097 0.572829 P\n0.349210 0.622798 0.431076 P\n0.572353 0.567022 0.245496 P\n0.952690 0.477505 0.251432 P\n0.788134 0.617583 0.885030 P\n0.208182 0.387931 0.110824 P\n0.050509 0.532466 0.755523 P\n0.421187 0.430582 0.752166 P\n0.652583 0.378157 0.589307 P\n0.148120 0.118942 0.420828 P\n0.926080 0.063931 0.240753 P\n0.712043 0.113511 0.892100 P\n0.451281 0.018316 0.755375 P\n0.586163 0.986773 0.373509 O\n0.152002 0.962066 0.423536 O\n0.911652 0.917306 0.267749 O\n0.659407 0.885795 0.152778 O\n0.411884 0.898979 0.215046 O\n0.171762 0.821488 0.170272 O\n0.348532 0.770963 0.998947 O\n0.737168 0.971677 0.914595 O\n0.928432 0.876148 0.699480 O\n0.058883 0.944946 0.894807 O\n0.460971 0.861935 0.777440 O\n0.709785 0.825204 0.583973 O\n0.185186 0.839066 0.706855 O\n0.940336 0.791777 0.473276 O\n0.445035 0.713658 0.527621 O\n0.684220 0.676815 0.308313 O\n0.208811 0.682925 0.415162 O\n0.955941 0.629151 0.218401 O\n0.428231 0.622666 0.303705 O\n0.574868 0.579095 0.114320 O\n0.241135 0.527969 0.086764 O\n0.839839 0.727627 0.000796 O\n0.669595 0.678631 0.824412 O\n0.908781 0.611152 0.784589 O\n0.410262 0.582420 0.733800 O\n0.154723 0.617054 0.847899 O\n0.927884 0.484055 0.381625 O\n0.659971 0.531078 0.575528 O\n0.336863 0.470961 0.444361 O\n0.084165 0.528673 0.625818 O\n0.853558 0.385497 0.155165 O\n0.590709 0.418823 0.268599 O\n0.100278 0.410493 0.222674 O\n0.326778 0.310006 0.155945 O\n0.131909 0.285518 0.003373 O\n0.771729 0.477340 0.914405 O\n0.398910 0.416770 0.880957 O\n0.574191 0.379255 0.714387 O\n0.035383 0.379218 0.779921 O\n0.793595 0.315832 0.602321 O\n0.323120 0.326740 0.668596 O\n0.571936 0.279736 0.487298 O\n0.076913 0.211934 0.527264 O\n0.810456 0.163452 0.301800 O\n0.293186 0.174361 0.408109 O\n0.548471 0.122850 0.206397 O\n0.931668 0.071095 0.109125 O\n0.068887 0.131273 0.298422 O\n0.273649 0.020077 0.080814 O\n0.644965 0.214991 0.005201 O\n0.831299 0.187806 0.843731 O\n0.597944 0.094304 0.784587 O\n0.354359 0.097237 0.852834 O\n0.084217 0.088480 0.730163 O\n0.847171 0.038296 0.566415 O\n0.423973 0.019419 0.625624 O\n",
"nsites": 90,
"nelements": 4,
"elements": [
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"Mn",
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],
"chemical_system": "Li-Mn-O-P",
"density": 2.995766651829339,
"density_atomic": 0.0854363021971644,
"volume": 1053.4163778800232,
"volume_molar": 7.048690784980946,
"formula_full": "Li10 Mn8 P16 O56",
"formula_reduced": "Li5Mn4(P2O7)4",
"formula_anonymous": "A4B5C8D28",
"energy": -685.49211963,
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"updated_at": "2021-11-28T01:35:05.175000Z",
"spacegroup": 1
},
{
"id": "mp-1183295",
"created_at": "2022-09-04T14:40:01.194582Z",
"structure_string": "Ba3 Sb1\n1.0\n5.572417 0.000000 0.000000\n0.000000 5.572417 0.000000\n0.000000 0.000000 5.572417\nBa Sb\n3 1\ndirect\n0.000000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Sb\n",
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"density": 5.122109246142935,
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"volume": 173.033752181985,
"volume_molar": 26.05084029677177,
"formula_full": "Ba3 Sb1",
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"formula_anonymous": "AB3",
"energy": -12.05615801,
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"updated_at": "2021-11-28T01:34:47.110000Z",
"spacegroup": 221
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{
"id": "mp-1224727",
"created_at": "2022-09-04T14:40:01.370284Z",
"structure_string": "K1 In1 Te6 Mo6\n1.0\n0.000000 0.000000 -4.623509\n-4.947894 -8.488978 0.000000\n-4.952775 8.491033 0.000000\nK In Te Mo\n1 1 6 6\ndirect\n0.750000 0.662511 0.332740 K\n0.250000 0.342831 0.679131 In\n0.750000 0.646340 0.692934 Te\n0.750000 0.308220 0.951363 Te\n0.750000 0.042913 0.351439 Te\n0.250000 0.348556 0.311722 Te\n0.250000 0.685484 0.037225 Te\n0.250000 0.965000 0.648907 Te\n0.750000 0.981625 0.833544 Mo\n0.750000 0.164537 0.144444 Mo\n0.750000 0.853156 0.019355 Mo\n0.250000 0.017651 0.163592 Mo\n0.250000 0.834605 0.853842 Mo\n0.250000 0.146572 0.979762 Mo\n",
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"volume": 388.63704419078107,
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"formula_full": "K1 In1 Te6 Mo6",
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{
"id": "mp-1189708",
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"structure_string": "Na3 Ag3 W2 O6 F6\n1.0\n9.883148 -2.918937 0.000000\n9.883148 2.918937 0.000000\n9.021055 0.000000 4.981704\nNa Ag W O F\n3 3 2 6 6\ndirect\n0.133668 0.133668 0.133668 Na\n0.866332 0.866332 0.866332 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ag\n0.370187 0.370187 0.370187 Ag\n0.629813 0.629813 0.629813 Ag\n0.254154 0.254154 0.254154 W\n0.745846 0.745846 0.745846 W\n0.576595 0.249151 0.020686 O\n0.249151 0.020686 0.576595 O\n0.020686 0.576595 0.249151 O\n0.423405 0.750849 0.979314 O\n0.750849 0.979314 0.423405 O\n0.979314 0.423405 0.750849 O\n0.070787 0.761663 0.554440 F\n0.761663 0.554440 0.070787 F\n0.554440 0.070787 0.761663 F\n0.929213 0.238337 0.445560 F\n0.238337 0.445560 0.929213 F\n0.445560 0.929213 0.238337 F\n",
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{
"id": "mp-1235454",
"created_at": "2022-09-04T14:40:01.782164Z",
"structure_string": "Sr2 Li1 V2 Si4 O14\n1.0\n5.122981 0.000000 -1.861008\n0.000000 7.258422 0.000000\n0.101299 0.000000 8.260628\nSr Li V Si O\n2 1 2 4 14\ndirect\n0.148760 0.750000 0.297520 Sr\n0.795041 0.250000 0.590082 Sr\n0.328161 0.750000 0.656322 Li\n0.893703 0.750000 0.787405 V\n0.112290 0.250000 0.224581 V\n0.400670 0.464167 0.801339 Si\n0.605499 0.520023 0.211000 Si\n0.605499 0.979977 0.211000 Si\n0.400670 0.035833 0.801339 Si\n0.624007 0.750000 0.248013 O\n0.366134 0.250000 0.732267 O\n0.504019 0.475595 0.008039 O\n0.504019 0.024405 0.008039 O\n0.597047 0.556363 0.712281 O\n0.899538 0.440828 0.304302 O\n0.404763 0.059172 0.304302 O\n0.115234 0.943637 0.712281 O\n0.007731 0.250000 0.015463 O\n0.008131 0.750000 0.016262 O\n0.899538 0.059172 0.304302 O\n0.597047 0.943637 0.712281 O\n0.115234 0.556363 0.712281 O\n0.404763 0.440828 0.304302 O\n",
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"elements": [
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],
"chemical_system": "Li-O-Si-Sr-V",
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"formula_full": "Sr2 Li1 V2 Si4 O14",
"formula_reduced": "Sr2LiV2(Si2O7)2",
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{
"id": "mp-1022604",
"created_at": "2022-09-04T14:40:01.110989Z",
"structure_string": "Mg12 Zn2 Si2\n1.0\n4.823345 0.000000 0.000000\n0.000000 6.444737 0.000000\n0.000000 0.000000 10.409993\nMg Zn Si\n12 2 2\ndirect\n0.500000 0.249188 0.584933 Mg\n0.500000 0.750812 0.584933 Mg\n0.000000 0.251367 0.412062 Mg\n0.000000 0.748633 0.412062 Mg\n0.000000 0.000000 0.669055 Mg\n0.000000 0.000000 0.169144 Mg\n0.500000 0.749188 0.084933 Mg\n0.500000 0.250812 0.084933 Mg\n0.000000 0.751367 0.912062 Mg\n0.000000 0.248633 0.912062 Mg\n0.000000 0.500000 0.169055 Mg\n0.000000 0.500000 0.669144 Mg\n0.500000 0.000000 0.833637 Zn\n0.500000 0.500000 0.333637 Zn\n0.500000 0.000000 0.334179 Si\n0.500000 0.500000 0.834179 Si\n",
"nsites": 16,
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"formula_full": "Mg12 Zn2 Si2",
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"formula_anonymous": "ABC6",
"energy": -31.77346881,
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{
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"created_at": "2022-09-04T14:40:01.141598Z",
"structure_string": "Lu1 Ag1 Hg2\n1.0\n0.000000 3.510812 3.510812\n3.510812 0.000000 3.510812\n3.510812 3.510812 0.000000\nLu Ag Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Lu\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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},
{
"id": "mp-1196063",
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"structure_string": "Ga16 Se16 O56\n1.0\n6.686548 0.000000 0.000000\n0.000000 12.867940 0.000000\n0.000000 0.000000 13.571057\nGa Se O\n16 16 56\ndirect\n0.476703 0.377741 0.473097 Ga\n0.023297 0.122259 0.473097 Ga\n0.976703 0.622259 0.026903 Ga\n0.523297 0.877741 0.026903 Ga\n0.523297 0.622259 0.526903 Ga\n0.976703 0.877741 0.526903 Ga\n0.023297 0.377741 0.973097 Ga\n0.476703 0.122259 0.973097 Ga\n0.250000 0.250000 0.296601 Ga\n0.750000 0.750000 0.203399 Ga\n0.750000 0.750000 0.703399 Ga\n0.250000 0.250000 0.796601 Ga\n0.750000 0.250000 0.331132 Ga\n0.250000 0.750000 0.168868 Ga\n0.250000 0.750000 0.668868 Ga\n0.750000 0.250000 0.831132 Ga\n0.517476 0.134109 0.535380 Se\n0.982524 0.365891 0.535380 Se\n0.017476 0.865891 0.964620 Se\n0.482524 0.634109 0.964620 Se\n0.482524 0.865891 0.464620 Se\n0.017476 0.634109 0.464620 Se\n0.982524 0.134109 0.035380 Se\n0.517476 0.365891 0.035380 Se\n0.507110 0.447652 0.718299 Se\n0.992890 0.052348 0.718299 Se\n0.007110 0.552348 0.781701 Se\n0.492890 0.947652 0.781701 Se\n0.492890 0.552348 0.281701 Se\n0.007110 0.947652 0.281701 Se\n0.992890 0.447652 0.218299 Se\n0.507110 0.052348 0.218299 Se\n0.511708 0.475601 0.589312 O\n0.988292 0.024399 0.589312 O\n0.011708 0.524399 0.910688 O\n0.488292 0.975601 0.910688 O\n0.488292 0.524399 0.410688 O\n0.011708 0.975601 0.410688 O\n0.988292 0.475601 0.089312 O\n0.511708 0.024399 0.089312 O\n0.487280 0.262311 0.564554 O\n0.012720 0.237689 0.564554 O\n0.987280 0.737689 0.935446 O\n0.512720 0.762311 0.935446 O\n0.512720 0.737689 0.435446 O\n0.987280 0.762311 0.435446 O\n0.012720 0.262311 0.064554 O\n0.487280 0.237689 0.064554 O\n0.484621 0.296711 0.352391 O\n0.015379 0.203289 0.352391 O\n0.984621 0.703289 0.147609 O\n0.515379 0.796711 0.147609 O\n0.515379 0.703289 0.647609 O\n0.984621 0.796711 0.647609 O\n0.015379 0.296711 0.852391 O\n0.484621 0.203289 0.852391 O\n0.711581 0.134086 0.446506 O\n0.788419 0.365914 0.446506 O\n0.211581 0.865914 0.053494 O\n0.288419 0.634086 0.053494 O\n0.288419 0.865914 0.553494 O\n0.211581 0.634086 0.553494 O\n0.788419 0.134086 0.946506 O\n0.711581 0.365914 0.946506 O\n0.293364 0.371487 0.719655 O\n0.206636 0.128513 0.719655 O\n0.793364 0.628513 0.780345 O\n0.706636 0.871487 0.780345 O\n0.706636 0.628513 0.280345 O\n0.793364 0.871487 0.280345 O\n0.206636 0.371487 0.219655 O\n0.293364 0.128513 0.219655 O\n0.320045 0.108603 0.455269 O\n0.179955 0.391397 0.455269 O\n0.820045 0.891397 0.044731 O\n0.679955 0.608603 0.044731 O\n0.679955 0.891397 0.544731 O\n0.820045 0.608603 0.544731 O\n0.179955 0.108603 0.955269 O\n0.320045 0.391397 0.955269 O\n0.699658 0.361169 0.729544 O\n0.800342 0.138831 0.729544 O\n0.199658 0.638831 0.770456 O\n0.300342 0.861169 0.770456 O\n0.300342 0.638831 0.270456 O\n0.199658 0.861169 0.270456 O\n0.800342 0.361169 0.229544 O\n0.699658 0.138831 0.229544 O\n",
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"elements": [
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],
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"density": 4.657166122968673,
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"volume": 1167.6822227511825,
"volume_molar": 7.9908485322242,
"formula_full": "Ga16 Se16 O56",
"formula_reduced": "Ga2Se2O7",
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"energy": -530.3179013,
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},
{
"id": "mp-1302453",
"created_at": "2022-09-04T14:40:01.161761Z",
"structure_string": "Li8 Ti4 Cr4 O16\n1.0\n0.177511 5.920015 0.052278\n0.069055 0.065367 8.713760\n5.919796 -0.183140 0.052118\nLi Ti Cr O\n8 4 4 16\ndirect\n0.253607 0.257418 0.749828 Li\n0.758581 0.751990 0.247774 Li\n0.000234 0.992694 0.496302 Li\n0.502276 0.498014 0.991359 Li\n0.255430 0.256051 0.250426 Li\n0.748359 0.745219 0.753759 Li\n0.499538 0.993904 0.494593 Li\n0.996099 0.504743 0.001540 Li\n0.749638 0.246212 0.760726 Ti\n0.259347 0.743512 0.246464 Ti\n0.989320 0.003849 0.000344 Ti\n0.503691 0.506546 0.490596 Ti\n0.997904 0.501310 0.504439 Cr\n0.244907 0.748648 0.752362 Cr\n0.494508 0.996237 0.994018 Cr\n0.756411 0.253693 0.256006 Cr\n0.759306 0.986090 0.226002 O\n0.252083 0.513437 0.731946 O\n0.524144 0.263866 0.990855 O\n0.017938 0.736617 0.497862 O\n0.989988 0.267274 0.516252 O\n0.474715 0.732534 0.005935 O\n0.744083 0.517485 0.275041 O\n0.233855 0.982772 0.760190 O\n0.001650 0.237930 0.000662 O\n0.483358 0.743808 0.507833 O\n0.749418 0.012035 0.748211 O\n0.242260 0.506121 0.266345 O\n0.750994 0.492821 0.737004 O\n0.242749 0.980334 0.238917 O\n0.510998 0.269679 0.507333 O\n0.012614 0.757156 0.999079 O\n",
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],
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"formula_full": "Li8 Ti4 Cr4 O16",
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}
]
}