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{
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"results": [
{
"id": "mp-1224075",
"created_at": "2022-09-04T14:41:08.700996Z",
"structure_string": "K2 Pt1 Br6\n1.0\n-3.457461 3.635227 7.044652\n3.457461 -3.635227 7.044652\n3.457461 3.635227 -7.044652\nK Pt Br\n2 1 6\ndirect\n0.676555 0.676555 0.000000 K\n0.323445 0.323445 0.000000 K\n0.000000 0.000000 0.000000 Pt\n0.829228 0.500000 0.329228 Br\n0.364199 0.122675 0.241524 Br\n0.118849 0.877325 0.241524 Br\n0.170772 0.500000 0.670772 Br\n0.881151 0.122675 0.758476 Br\n0.635801 0.877325 0.758476 Br\n",
"nsites": 9,
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"elements": [
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],
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"density": 3.529110906190611,
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"volume": 354.167218637707,
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"formula_full": "K2 Pt1 Br6",
"formula_reduced": "K2PtBr6",
"formula_anonymous": "AB2C6",
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"spacegroup": 71
},
{
"id": "mp-1218662",
"created_at": "2022-09-04T14:41:08.562472Z",
"structure_string": "Sr6 Ce2 Y4 Fe3 Cu3 O24\n1.0\n-3.862595 3.862595 0.000000\n-7.725831 -3.863236 0.001982\n-0.001922 3.860673 12.643239\nSr Ce Y Fe Cu O\n6 2 4 3 3 24\ndirect\n0.730865 0.645898 0.392372 Sr\n0.412713 0.282361 0.392214 Sr\n0.073824 0.963071 0.389282 Sr\n0.101943 0.686460 0.609654 Sr\n0.752046 0.386058 0.609850 Sr\n0.427395 0.036704 0.608505 Sr\n0.565787 0.464914 0.903510 Ce\n0.896426 0.803540 0.903609 Ce\n0.265540 0.868918 0.100002 Y\n0.602052 0.197481 0.098414 Y\n0.933869 0.532890 0.099374 Y\n0.231598 0.134589 0.902215 Y\n0.993482 0.253526 0.259510 Fe\n0.327356 0.586150 0.259137 Fe\n0.841761 0.078724 0.737754 Fe\n0.667274 0.916244 0.249209 Cu\n0.166309 0.415976 0.751407 Cu\n0.498174 0.752172 0.751480 Cu\n0.225872 0.639083 0.409174 O\n0.894922 0.300624 0.409533 O\n0.556936 0.971396 0.414731 O\n0.612080 0.693258 0.582580 O\n0.277814 0.362040 0.582332 O\n0.940789 0.029723 0.588700 O\n0.830494 0.334938 0.999615 O\n0.503458 0.997981 0.999208 O\n0.167330 0.666492 0.999369 O\n0.666810 0.666492 0.999369 O\n0.334953 0.334938 0.999615 O\n0.999353 0.997981 0.999208 O\n0.684498 0.407891 0.223518 O\n0.345544 0.077239 0.225243 O\n0.020743 0.739232 0.224983 O\n0.146382 0.927618 0.775443 O\n0.816672 0.591656 0.774530 O\n0.486429 0.256052 0.775816 O\n0.317142 0.591656 0.774530 O\n0.981704 0.256052 0.775816 O\n0.650556 0.927618 0.775443 O\n0.515040 0.739232 0.224983 O\n0.184092 0.407891 0.223518 O\n0.851975 0.077239 0.225243 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Sr",
"Ce",
"Y",
"Fe",
"Cu",
"O"
],
"chemical_system": "Ce-Cu-Fe-O-Sr-Y",
"density": 5.585302510729184,
"density_atomic": 0.0742062742259939,
"volume": 565.9898767062436,
"volume_molar": 8.115406443476296,
"formula_full": "Sr6 Ce2 Y4 Fe3 Cu3 O24",
"formula_reduced": "Sr6Ce2Y4Fe3(CuO8)3",
"formula_anonymous": "A2B3C3D4E6F24",
"energy": -324.00244239000006,
"energy_per_atom": -7.714343866428573,
"energy_above_hull": null,
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"energy_uncorrected": -300.74644239,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9992478,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.419000Z",
"spacegroup": 8
},
{
"id": "mp-707744",
"created_at": "2022-09-04T14:41:08.566019Z",
"structure_string": "K4 Te2 H20 N4 O28\n1.0\n7.196230 0.000000 0.000000\n0.000000 7.055191 0.000000\n0.000000 2.310407 13.147904\nK Te H N O\n4 2 20 4 28\ndirect\n0.518767 0.489490 0.340186 K\n0.018767 0.510510 0.159814 K\n0.481233 0.510510 0.659814 K\n0.981233 0.489490 0.840186 K\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.196158 0.819093 0.508541 H\n0.696158 0.180907 0.991459 H\n0.803842 0.180907 0.491459 H\n0.303842 0.819093 0.008541 H\n0.237705 0.244602 0.031330 H\n0.737705 0.755398 0.468670 H\n0.762295 0.755398 0.968670 H\n0.262295 0.244602 0.531330 H\n0.433537 0.981189 0.318001 H\n0.933537 0.018811 0.181999 H\n0.566463 0.018811 0.681999 H\n0.066463 0.981189 0.818001 H\n0.118009 0.119149 0.314818 H\n0.618009 0.880851 0.185182 H\n0.881991 0.880851 0.685182 H\n0.381991 0.119149 0.814818 H\n0.402562 0.870265 0.165319 H\n0.902562 0.129735 0.334681 H\n0.597438 0.129735 0.834681 H\n0.097438 0.870265 0.665319 H\n0.512777 0.341979 0.119288 N\n0.012777 0.658021 0.380712 N\n0.487223 0.658021 0.880712 N\n0.987223 0.341979 0.619288 N\n0.219666 0.860028 0.060607 O\n0.719666 0.139972 0.439393 O\n0.780334 0.139972 0.939393 O\n0.280334 0.860028 0.560607 O\n0.098239 0.245421 0.025800 O\n0.598239 0.754579 0.474200 O\n0.901761 0.754579 0.974200 O\n0.401761 0.245421 0.525800 O\n0.380671 0.060825 0.366587 O\n0.880671 0.939175 0.133413 O\n0.619329 0.939175 0.633413 O\n0.119329 0.060825 0.866587 O\n0.376147 0.403086 0.162482 O\n0.876147 0.596914 0.337518 O\n0.623853 0.596914 0.837518 O\n0.123853 0.403086 0.662482 O\n0.175460 0.640752 0.349661 O\n0.675460 0.359248 0.150339 O\n0.824540 0.359248 0.650339 O\n0.324540 0.640752 0.849661 O\n0.984751 0.742087 0.458055 O\n0.484751 0.257913 0.041945 O\n0.015249 0.257913 0.541945 O\n0.515249 0.742087 0.958055 O\n0.497085 0.858417 0.219949 O\n0.997085 0.141583 0.280051 O\n0.502915 0.141583 0.780051 O\n0.002915 0.858417 0.719949 O\n",
"nsites": 58,
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"elements": [
"K",
"Te",
"H",
"N",
"O"
],
"chemical_system": "H-K-N-O-Te",
"density": 2.3277919776769407,
"density_atomic": 0.08688757134356778,
"volume": 667.5293037097151,
"volume_molar": 6.930957635111543,
"formula_full": "K4 Te2 H20 N4 O28",
"formula_reduced": "K2TeH10(NO7)2",
"formula_anonymous": "AB2C2D10E14",
"energy": -327.89475942,
"energy_per_atom": -5.653357921034483,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -308.65875942,
"band_gap": 2.555,
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"is_magnetic": false,
"total_magnetization": 6.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:21.786000Z",
"spacegroup": 14
},
{
"id": "mp-1192205",
"created_at": "2022-09-04T14:41:08.618093Z",
"structure_string": "K2 Ho4 Cu6 Se10\n1.0\n2.050006 -7.195987 0.000000\n2.050006 7.195987 0.000000\n0.000000 0.000000 16.896560\nK Ho Cu Se\n2 4 6 10\ndirect\n0.937602 0.062398 0.750000 K\n0.062398 0.937602 0.250000 K\n0.808048 0.191952 0.093070 Ho\n0.191952 0.808048 0.906930 Ho\n0.808048 0.191952 0.406930 Ho\n0.191952 0.808048 0.593070 Ho\n0.340584 0.659416 0.250000 Cu\n0.659416 0.340584 0.750000 Cu\n0.583890 0.416110 0.030649 Cu\n0.416110 0.583890 0.969351 Cu\n0.583890 0.416110 0.469351 Cu\n0.416110 0.583890 0.530649 Cu\n0.441190 0.558810 0.119162 Se\n0.558810 0.441190 0.880838 Se\n0.441190 0.558810 0.380838 Se\n0.558810 0.441190 0.619162 Se\n0.749125 0.250875 0.250000 Se\n0.250875 0.749125 0.750000 Se\n0.834037 0.165963 0.927695 Se\n0.165963 0.834037 0.072305 Se\n0.834037 0.165963 0.572305 Se\n0.165963 0.834037 0.427695 Se\n",
"nsites": 22,
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"elements": [
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"Ho",
"Cu",
"Se"
],
"chemical_system": "Cu-Ho-K-Se",
"density": 6.3582022527112905,
"density_atomic": 0.04413152022005598,
"volume": 498.5099060784653,
"volume_molar": 13.645894657540442,
"formula_full": "K2 Ho4 Cu6 Se10",
"formula_reduced": "KHo2Cu3Se5",
"formula_anonymous": "AB2C3D5",
"energy": -109.32911670999998,
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"updated_at": "2021-11-28T01:35:14.424000Z",
"spacegroup": 63
},
{
"id": "mp-1209556",
"created_at": "2022-09-04T14:41:08.626264Z",
"structure_string": "Rb8 Sn40 Hg6\n1.0\n12.465673 0.000000 0.000000\n0.000000 12.465673 0.000000\n0.000000 0.000000 12.465673\nRb Sn Hg\n8 40 6\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 Rb\n0.250000 0.000000 0.500000 Rb\n0.750000 0.000000 0.500000 Rb\n0.500000 0.250000 0.000000 Rb\n0.500000 0.750000 0.000000 Rb\n0.000000 0.500000 0.250000 Rb\n0.000000 0.500000 0.750000 Rb\n0.000000 0.116916 0.311949 Sn\n0.000000 0.883084 0.688051 Sn\n0.000000 0.883084 0.311949 Sn\n0.000000 0.116916 0.688051 Sn\n0.311949 0.000000 0.116916 Sn\n0.616916 0.500000 0.188051 Sn\n0.688051 0.000000 0.883084 Sn\n0.383084 0.500000 0.811949 Sn\n0.311949 0.000000 0.883084 Sn\n0.383084 0.500000 0.188051 Sn\n0.688051 0.000000 0.116916 Sn\n0.616916 0.500000 0.811949 Sn\n0.116916 0.311949 0.000000 Sn\n0.500000 0.811949 0.383084 Sn\n0.883084 0.688051 0.000000 Sn\n0.500000 0.188051 0.616916 Sn\n0.116916 0.688051 0.000000 Sn\n0.500000 0.188051 0.383084 Sn\n0.883084 0.311949 0.000000 Sn\n0.500000 0.811949 0.616916 Sn\n0.188051 0.616916 0.500000 Sn\n0.811949 0.383084 0.500000 Sn\n0.188051 0.383084 0.500000 Sn\n0.811949 0.616916 0.500000 Sn\n0.182892 0.182892 0.182892 Sn\n0.817108 0.817108 0.817108 Sn\n0.817108 0.817108 0.182892 Sn\n0.817108 0.182892 0.817108 Sn\n0.682892 0.682892 0.317108 Sn\n0.182892 0.182892 0.817108 Sn\n0.182892 0.817108 0.182892 Sn\n0.317108 0.317108 0.682892 Sn\n0.182892 0.817108 0.817108 Sn\n0.317108 0.317108 0.317108 Sn\n0.817108 0.182892 0.182892 Sn\n0.682892 0.682892 0.682892 Sn\n0.682892 0.317108 0.682892 Sn\n0.317108 0.682892 0.317108 Sn\n0.317108 0.682892 0.682892 Sn\n0.682892 0.317108 0.317108 Sn\n0.250000 0.500000 0.000000 Hg\n0.750000 0.500000 0.000000 Hg\n0.000000 0.250000 0.500000 Hg\n0.000000 0.750000 0.500000 Hg\n0.500000 0.000000 0.250000 Hg\n0.500000 0.000000 0.750000 Hg\n",
"nsites": 54,
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],
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"density": 5.688365556726793,
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"volume": 1937.07836616086,
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"formula_full": "Rb8 Sn40 Hg6",
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"energy": -178.16153087,
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"spacegroup": 223
},
{
"id": "mp-10791",
"created_at": "2022-09-04T14:41:08.626090Z",
"structure_string": "Er12 B12 O36\n1.0\n7.182487 0.000000 0.000000\n1.966111 8.766162 0.000000\n0.744711 1.351910 9.716341\nEr B O\n12 12 36\ndirect\n0.263147 0.558487 0.972598 Er\n0.736853 0.441513 0.027402 Er\n0.750682 0.957651 0.519035 Er\n0.249318 0.042349 0.480965 Er\n0.902165 0.067382 0.837097 Er\n0.097835 0.932618 0.162903 Er\n0.097310 0.435876 0.670997 Er\n0.902690 0.564124 0.329003 Er\n0.564261 0.558478 0.656790 Er\n0.435739 0.441522 0.343210 Er\n0.427272 0.943014 0.845033 Er\n0.572728 0.056986 0.154967 Er\n0.477841 0.284884 0.921867 B\n0.522159 0.715116 0.078133 B\n0.466458 0.779790 0.386601 B\n0.533542 0.220210 0.613399 B\n0.831426 0.728028 0.794047 B\n0.168574 0.271972 0.205953 B\n0.219519 0.782752 0.691914 B\n0.780481 0.217248 0.308086 B\n0.885101 0.743774 0.051440 B\n0.114899 0.256226 0.948560 B\n0.106700 0.752255 0.447746 B\n0.893300 0.247745 0.552253 B\n0.064957 0.185908 0.629903 O\n0.935043 0.814092 0.370097 O\n0.941198 0.318316 0.873257 O\n0.058802 0.681684 0.126743 O\n0.920106 0.161073 0.427755 O\n0.079894 0.838927 0.572245 O\n0.081475 0.334566 0.080668 O\n0.918525 0.665434 0.919332 O\n0.850247 0.412720 0.534416 O\n0.149753 0.587280 0.465584 O\n0.152822 0.089995 0.964475 O\n0.847178 0.910005 0.035525 O\n0.268109 0.817674 0.363633 O\n0.731891 0.182326 0.636367 O\n0.271432 0.323509 0.872371 O\n0.728568 0.676491 0.127629 O\n0.843189 0.124666 0.197560 O\n0.156811 0.875334 0.802440 O\n0.168503 0.370091 0.300760 O\n0.831497 0.629909 0.699240 O\n0.755183 0.383569 0.263013 O\n0.244817 0.616431 0.736987 O\n0.245948 0.116667 0.239788 O\n0.754052 0.883333 0.760212 O\n0.453619 0.093036 0.625619 O\n0.546381 0.906964 0.374381 O\n0.435114 0.592687 0.149305 O\n0.564886 0.407313 0.850695 O\n0.566127 0.631726 0.416099 O\n0.433873 0.368274 0.583901 O\n0.428480 0.872837 0.088185 O\n0.571520 0.127163 0.911815 O\n0.591463 0.187052 0.367974 O\n0.408537 0.812948 0.632026 O\n0.473756 0.310728 0.071236 O\n0.526244 0.689272 0.928764 O\n",
"nsites": 60,
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"elements": [
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"formula_full": "Er12 B12 O36",
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"energy": -523.39512812,
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},
{
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