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{
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"results": [
{
"id": "mp-694964",
"created_at": "2022-09-04T14:40:17.882731Z",
"structure_string": "Na8 Mn2 Al6 Si6 O32\n1.0\n9.269245 0.000000 0.000000\n0.000000 9.162894 0.000000\n0.000000 0.003240 9.213923\nNa Mn Al Si O\n8 2 6 6 32\ndirect\n0.774559 0.773083 0.272174 Na\n0.774559 0.226917 0.727826 Na\n0.726220 0.724956 0.776734 Na\n0.726220 0.275044 0.223266 Na\n0.270811 0.728591 0.227950 Na\n0.270811 0.271409 0.772050 Na\n0.220973 0.776785 0.723512 Na\n0.220973 0.223215 0.276488 Na\n0.029783 0.000000 0.500000 Mn\n0.480676 0.500000 0.000000 Mn\n0.001873 0.750651 0.000836 Al\n0.001873 0.249349 0.999164 Al\n0.749510 0.500000 0.500000 Al\n0.501724 0.000536 0.750698 Al\n0.501724 0.999464 0.249302 Al\n0.249446 0.500000 0.500000 Al\n0.998837 0.499951 0.251163 Si\n0.998837 0.500049 0.748837 Si\n0.751275 0.000000 0.000000 Si\n0.499788 0.250284 0.498739 Si\n0.499788 0.749716 0.501261 Si\n0.253251 0.000000 0.000000 Si\n0.963369 0.356233 0.152005 O\n0.963369 0.643767 0.847995 O\n0.852093 0.536095 0.343982 O\n0.852093 0.463905 0.656018 O\n0.848706 0.856112 0.037275 O\n0.848706 0.143888 0.962725 O\n0.657028 0.964730 0.854068 O\n0.657028 0.035270 0.145932 O\n0.642780 0.652528 0.539213 O\n0.642780 0.347472 0.460787 O\n0.580799 0.645178 0.994848 O\n0.580799 0.354822 0.005152 O\n0.539950 0.846006 0.356941 O\n0.539950 0.153994 0.643059 O\n0.462917 0.845624 0.646402 O\n0.462917 0.154376 0.353598 O\n0.380187 0.503360 0.143054 O\n0.380187 0.496640 0.856946 O\n0.354486 0.655221 0.464508 O\n0.354486 0.344779 0.535492 O\n0.351507 0.961051 0.141568 O\n0.351507 0.038949 0.858432 O\n0.156382 0.854916 0.962821 O\n0.156382 0.145084 0.037179 O\n0.139174 0.539101 0.649637 O\n0.139174 0.460899 0.350363 O\n0.131541 0.041159 0.637080 O\n0.131541 0.958841 0.362920 O\n0.036082 0.646628 0.156861 O\n0.036082 0.353372 0.843139 O\n0.929348 0.861522 0.540861 O\n0.929348 0.138478 0.459139 O\n",
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"elements": [
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"formula_full": "Na8 Mn2 Al6 Si6 O32",
"formula_reduced": "Na4MnAl3Si3O16",
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"energy": -391.8160043,
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"updated_at": "2021-11-28T01:34:54.555000Z",
"spacegroup": 3
},
{
"id": "mp-644277",
"created_at": "2022-09-04T14:40:17.889799Z",
"structure_string": "Fe4 Cu2 H8 O4 F16\n1.0\n3.817809 3.820838 -0.037930\n-3.817809 3.820838 0.037930\n-0.011225 0.000000 13.198353\nFe Cu H O F\n4 2 8 4 16\ndirect\n0.205538 0.706008 0.752789 Fe\n0.706008 0.205538 0.747211 Fe\n0.794462 0.293992 0.247211 Fe\n0.293992 0.794462 0.252789 Fe\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.248385 0.409626 0.961975 H\n0.409626 0.248385 0.538025 H\n0.751615 0.590374 0.038025 H\n0.590374 0.751615 0.461975 H\n0.909494 0.756756 0.959160 H\n0.756756 0.909494 0.540840 H\n0.090506 0.243244 0.040840 H\n0.243244 0.090506 0.459160 H\n0.245370 0.254866 0.001774 O\n0.254866 0.245370 0.498226 O\n0.754630 0.745134 0.998226 O\n0.745134 0.754630 0.501774 O\n0.007395 0.398596 0.768146 F\n0.398596 0.007395 0.731854 F\n0.992605 0.601404 0.231854 F\n0.601404 0.992605 0.268146 F\n0.176196 0.669350 0.606221 F\n0.669350 0.176196 0.893779 F\n0.823804 0.330650 0.393779 F\n0.330650 0.823804 0.106221 F\n0.214352 0.720317 0.899197 F\n0.720317 0.214352 0.600803 F\n0.785648 0.279683 0.100803 F\n0.279683 0.785648 0.399197 F\n0.898551 0.898551 0.750000 F\n0.101449 0.101449 0.250000 F\n0.508433 0.508433 0.750000 F\n0.491567 0.491567 0.250000 F\n",
"nsites": 34,
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"Cu",
"H",
"O",
"F"
],
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"density": 3.1330718494630756,
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"volume": 385.05156029697315,
"volume_molar": 6.820102046958822,
"formula_full": "Fe4 Cu2 H8 O4 F16",
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"spacegroup": 15
},
{
"id": "mp-1200354",
"created_at": "2022-09-04T14:40:17.900878Z",
"structure_string": "Na8 Sn2 S8 O28\n1.0\n-7.719550 0.000000 3.460192\n-0.536774 0.000000 11.060826\n-3.859775 9.933997 1.730096\nNa Sn S O\n8 2 8 28\ndirect\n0.459339 0.379998 0.727900 Na\n0.187239 0.879998 0.272100 Na\n0.827022 0.503359 0.569888 Na\n0.396910 0.003359 0.430112 Na\n0.229178 0.303256 0.607730 Na\n0.836908 0.803256 0.392270 Na\n0.289342 0.558669 0.097394 Na\n0.386736 0.058669 0.902606 Na\n0.870050 0.334376 0.160934 Sn\n0.030984 0.834376 0.839066 Sn\n0.982903 0.200222 0.444445 S\n0.427348 0.700222 0.555555 S\n0.197005 0.580261 0.425152 S\n0.622157 0.080261 0.574848 S\n0.616822 0.757507 0.064138 S\n0.680960 0.257507 0.935862 S\n0.955101 0.016081 0.062037 S\n0.017137 0.516081 0.937963 S\n0.694413 0.427225 0.802691 O\n0.497104 0.927225 0.197309 O\n0.145040 0.355824 0.865878 O\n0.010918 0.855824 0.134122 O\n0.054010 0.756872 0.037217 O\n0.091227 0.256872 0.962783 O\n0.321727 0.789104 0.681833 O\n0.003560 0.289104 0.318167 O\n0.636518 0.033542 0.443101 O\n0.079620 0.533542 0.556899 O\n0.594125 0.230767 0.552096 O\n0.146221 0.730767 0.447904 O\n0.102484 0.595411 0.323207 O\n0.425691 0.095411 0.676793 O\n0.516748 0.554139 0.590327 O\n0.107075 0.054139 0.409673 O\n0.038636 0.245811 0.537736 O\n0.576372 0.745811 0.462264 O\n0.575306 0.217719 0.881098 O\n0.456404 0.717719 0.118902 O\n0.157893 0.572843 0.852415 O\n0.010308 0.072843 0.147585 O\n0.029095 0.481414 0.076929 O\n0.106025 0.981414 0.923071 O\n0.560079 0.344214 0.056859 O\n0.616938 0.844214 0.943141 O\n0.573280 0.539684 0.870364 O\n0.443644 0.039684 0.129636 O\n",
"nsites": 46,
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"elements": [
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"Sn",
"S",
"O"
],
"chemical_system": "Na-O-S-Sn",
"density": 2.2530666747344643,
"density_atomic": 0.055437748141269554,
"volume": 829.7595328507977,
"volume_molar": 10.862888486476843,
"formula_full": "Na8 Sn2 S8 O28",
"formula_reduced": "Na4Sn(S2O7)2",
"formula_anonymous": "AB4C4D14",
"energy": -248.46640196,
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"updated_at": "2021-11-28T01:34:56.904000Z",
"spacegroup": 9
},
{
"id": "mp-7041",
"created_at": "2022-09-04T14:40:17.928279Z",
"structure_string": "Ca1 Hg1 O2\n1.0\n6.382131 -1.820488 0.000000\n6.382131 1.820488 0.000000\n5.862841 0.000000 3.110124\nCa Hg O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ca\n0.000000 0.000000 0.000000 Hg\n0.893949 0.893949 0.893949 O\n0.106051 0.106051 0.106051 O\n",
"nsites": 4,
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"elements": [
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"O"
],
"chemical_system": "Ca-Hg-O",
"density": 6.26498627133873,
"density_atomic": 0.055347595231260406,
"volume": 72.27052924859134,
"volume_molar": 10.880582498367854,
"formula_full": "Ca1 Hg1 O2",
"formula_reduced": "CaHgO2",
"formula_anonymous": "ABC2",
"energy": -20.58312932,
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"updated_at": "2021-11-28T01:34:50.035000Z",
"spacegroup": 166
},
{
"id": "mp-1073318",
"created_at": "2022-09-04T14:40:17.948250Z",
"structure_string": "Mg4 Si8\n1.0\n1.779420 4.806271 0.000000\n-1.779420 4.806271 0.000000\n0.000000 2.204265 12.063881\nMg Si\n4 8\ndirect\n0.440182 0.440182 0.875344 Mg\n0.002720 0.002720 0.077554 Mg\n0.381961 0.381961 0.295053 Mg\n0.882125 0.882125 0.682914 Mg\n0.674228 0.674228 0.207988 Si\n0.163922 0.163922 0.794806 Si\n0.252327 0.252327 0.519349 Si\n0.641730 0.641730 0.412206 Si\n0.710531 0.710531 0.935491 Si\n0.278018 0.278018 0.087273 Si\n0.955585 0.955585 0.455632 Si\n0.611797 0.611797 0.656621 Si\n",
"nsites": 12,
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"elements": [
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],
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"volume": 206.34966232957217,
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"formula_full": "Mg4 Si8",
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"updated_at": "2021-11-28T01:35:01Z",
"spacegroup": 8
},
{
"id": "mp-560110",
"created_at": "2022-09-04T14:40:17.951041Z",
"structure_string": "Ba4 U4 Ti4 O24\n1.0\n8.652357 0.000000 0.000000\n0.000000 6.623323 0.000000\n0.000000 2.336708 10.031274\nBa U Ti O\n4 4 4 24\ndirect\n0.234179 0.464751 0.342219 Ba\n0.765821 0.535249 0.657781 Ba\n0.734179 0.535249 0.157781 Ba\n0.265821 0.464751 0.842219 Ba\n0.518289 0.977436 0.321951 U\n0.981711 0.977436 0.821951 U\n0.481711 0.022564 0.678049 U\n0.018289 0.022564 0.178049 U\n0.150684 0.885157 0.549931 Ti\n0.650684 0.114843 0.950069 Ti\n0.849316 0.114843 0.450069 Ti\n0.349316 0.885157 0.049931 Ti\n0.010346 0.266003 0.763663 O\n0.562391 0.928430 0.112751 O\n0.044603 0.310829 0.126531 O\n0.544603 0.689171 0.373469 O\n0.286169 0.917723 0.223518 O\n0.989654 0.733997 0.236337 O\n0.149834 0.003932 0.987931 O\n0.649834 0.996068 0.512069 O\n0.213831 0.917723 0.723518 O\n0.062391 0.071570 0.387249 O\n0.850166 0.996068 0.012069 O\n0.937609 0.928430 0.612751 O\n0.659405 0.376964 0.945666 O\n0.955397 0.689171 0.873469 O\n0.840595 0.376964 0.445666 O\n0.340595 0.623036 0.054334 O\n0.159405 0.623036 0.554334 O\n0.350166 0.003932 0.487931 O\n0.713831 0.082277 0.776482 O\n0.455397 0.310829 0.626531 O\n0.437609 0.071570 0.887249 O\n0.786169 0.082277 0.276482 O\n0.510346 0.733997 0.736337 O\n0.489654 0.266003 0.263663 O\n",
"nsites": 36,
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],
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"volume": 574.8657814472051,
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"formula_full": "Ba4 U4 Ti4 O24",
"formula_reduced": "BaUTiO6",
"formula_anonymous": "ABCD6",
"energy": -333.56088697,
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},
{
"id": "mp-769877",
"created_at": "2022-09-04T14:40:17.909906Z",
"structure_string": "Li7 Nb2 Fe3 O16\n1.0\n5.869639 0.000000 0.000000\n-2.900293 5.197254 0.000000\n-0.101859 -0.213531 9.681522\nLi Nb Fe O\n7 2 3 16\ndirect\n0.826877 0.164588 0.791193 Li\n0.686953 0.354765 0.100244 Li\n0.993357 0.993286 0.001678 Li\n0.995159 0.994352 0.508825 Li\n0.339062 0.165778 0.792573 Li\n0.167006 0.338444 0.286524 Li\n0.338094 0.678599 0.606696 Li\n0.643711 0.289147 0.515392 Nb\n0.330910 0.660538 0.999198 Nb\n0.823658 0.649547 0.782007 Fe\n0.661057 0.823047 0.282305 Fe\n0.168431 0.831276 0.283757 Fe\n0.825607 0.156285 0.404584 O\n0.514761 0.035805 0.646011 O\n0.688436 0.369502 0.889101 O\n0.974322 0.959176 0.697450 O\n0.984549 0.979214 0.193500 O\n0.321382 0.146270 0.402819 O\n0.964526 0.505052 0.653666 O\n0.534692 0.502853 0.657577 O\n0.169120 0.330840 0.929285 O\n0.816843 0.673404 0.396355 O\n0.505750 0.544189 0.161109 O\n0.051289 0.558029 0.158544 O\n0.352391 0.694990 0.386015 O\n0.662812 0.811115 0.901946 O\n0.509507 0.974927 0.162268 O\n0.150037 0.814983 0.901537 O\n",
"nsites": 28,
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"elements": [
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"Fe",
"O"
],
"chemical_system": "Fe-Li-Nb-O",
"density": 3.6991046819057747,
"density_atomic": 0.09480452373444373,
"volume": 295.344556325504,
"volume_molar": 6.352166038899762,
"formula_full": "Li7 Nb2 Fe3 O16",
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"formula_anonymous": "A2B3C7D16",
"energy": -194.8681168,
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"spacegroup": 1
},
{
"id": "mp-1173263",
"created_at": "2022-09-04T14:40:17.916412Z",
"structure_string": "Sr8 Mn4 Bi4 Pb4 O24\n1.0\n5.417190 5.511825 0.002539\n-5.417330 5.511962 0.002341\n0.000188 2.761088 12.203466\nSr Mn Bi Pb O\n8 4 4 4 24\ndirect\n0.287243 0.792508 0.347760 Sr\n0.786196 0.293181 0.347824 Sr\n0.706915 0.213932 0.652165 Sr\n0.207566 0.712827 0.652257 Sr\n0.708499 0.716190 0.652700 Sr\n0.209166 0.216775 0.652782 Sr\n0.783150 0.790724 0.347248 Sr\n0.283717 0.291385 0.347274 Sr\n0.496782 0.003328 0.500014 Mn\n0.996756 0.503188 0.500010 Mn\n0.996614 0.003223 0.500014 Mn\n0.496466 0.503181 0.499959 Mn\n0.432401 0.406249 0.869828 Bi\n0.932511 0.906303 0.869643 Bi\n0.093720 0.067505 0.130357 Bi\n0.593778 0.567568 0.130174 Bi\n0.604572 0.089695 0.129604 Pb\n0.104185 0.589810 0.129816 Pb\n0.410269 0.895769 0.870194 Pb\n0.910291 0.395454 0.870378 Pb\n0.749382 0.003860 0.494522 O\n0.249185 0.503789 0.494091 O\n0.496207 0.750776 0.505886 O\n0.996168 0.250568 0.505469 O\n0.244347 0.001633 0.505070 O\n0.744332 0.501542 0.505523 O\n0.498480 0.255648 0.494462 O\n0.998455 0.755625 0.495010 O\n0.531951 0.038005 0.311482 O\n0.030125 0.537923 0.311964 O\n0.462221 0.969940 0.688062 O\n0.962004 0.468065 0.688508 O\n0.930240 0.945502 0.697250 O\n0.430070 0.445530 0.697302 O\n0.554441 0.569895 0.302714 O\n0.054597 0.069748 0.302760 O\n0.860024 0.921019 0.139459 O\n0.359946 0.421220 0.139570 O\n0.578798 0.640065 0.860426 O\n0.078982 0.139983 0.860544 O\n0.660948 0.246750 0.855566 O\n0.161167 0.746601 0.855547 O\n0.253391 0.838850 0.144456 O\n0.753344 0.339070 0.144357 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 6.766599119464753,
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"volume": 728.7023804063018,
"volume_molar": 9.973518879440489,
"formula_full": "Sr8 Mn4 Bi4 Pb4 O24",
"formula_reduced": "Sr2MnBiPbO6",
"formula_anonymous": "ABCD2E6",
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