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{
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"results": [
{
"id": "mp-1199634",
"created_at": "2022-09-04T14:40:32.366510Z",
"structure_string": "Na2 Mg1 H32 S2 O24\n1.0\n6.658708 0.000000 0.000000\n-2.758746 -6.122471 0.000000\n-2.579839 0.375518 -14.391717\nNa Mg H S O\n2 1 32 2 24\ndirect\n0.749311 0.946508 0.049344 Na\n0.250689 0.053492 0.950656 Na\n0.000000 0.000000 0.500000 Mg\n0.709174 0.337340 0.937968 H\n0.290826 0.662660 0.062032 H\n0.601311 0.991819 0.228070 H\n0.398689 0.008181 0.771930 H\n0.799867 0.599739 0.572460 H\n0.200133 0.400261 0.427540 H\n0.797816 0.994241 0.850154 H\n0.202184 0.005759 0.149846 H\n0.563718 0.845040 0.414233 H\n0.436282 0.154960 0.585767 H\n0.573095 0.561617 0.142012 H\n0.426905 0.438383 0.857988 H\n0.693052 0.374007 0.040792 H\n0.306948 0.625993 0.959208 H\n0.148131 0.935147 0.336245 H\n0.851869 0.064853 0.663755 H\n0.547005 0.417215 0.348777 H\n0.452995 0.582785 0.651223 H\n0.781106 0.428626 0.332076 H\n0.218894 0.571374 0.667924 H\n0.655395 0.104659 0.418825 H\n0.344605 0.895341 0.581175 H\n0.925115 0.971181 0.308895 H\n0.074885 0.028819 0.691105 H\n0.819388 0.579372 0.167506 H\n0.180612 0.420628 0.832494 H\n0.802803 0.560037 0.466961 H\n0.197197 0.439963 0.533039 H\n0.827548 0.199801 0.224271 H\n0.172452 0.800199 0.775729 H\n0.797581 0.762283 0.868944 H\n0.202419 0.237717 0.131056 H\n0.236905 0.605878 0.253373 S\n0.763095 0.394122 0.746627 S\n0.299568 0.846529 0.245541 O\n0.700432 0.153471 0.754459 O\n0.358668 0.563634 0.342936 O\n0.641332 0.436366 0.657064 O\n0.989508 0.490307 0.250686 O\n0.010492 0.509693 0.749314 O\n0.298523 0.523892 0.173902 O\n0.701477 0.476108 0.826098 O\n0.681430 0.977845 0.445633 O\n0.318570 0.022155 0.554367 O\n0.031653 0.954761 0.362397 O\n0.968347 0.045239 0.637603 O\n0.870166 0.670143 0.518891 O\n0.129834 0.329857 0.481109 O\n0.707752 0.590562 0.115161 O\n0.292248 0.409438 0.884839 O\n0.673861 0.259209 0.996015 O\n0.326139 0.740791 0.003985 O\n0.842037 0.906047 0.898776 O\n0.157963 0.093953 0.101224 O\n0.753554 0.039619 0.213745 O\n0.246446 0.960381 0.786255 O\n0.668674 0.370889 0.373326 O\n0.331326 0.629111 0.626674 O\n",
"nsites": 61,
"nelements": 5,
"elements": [
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"Mg",
"H",
"S",
"O"
],
"chemical_system": "H-Mg-Na-O-S",
"density": 1.5584710905321055,
"density_atomic": 0.10396819816019304,
"volume": 586.7178721902238,
"volume_molar": 5.792291168421668,
"formula_full": "Na2 Mg1 H32 S2 O24",
"formula_reduced": "Na2MgH32(SO12)2",
"formula_anonymous": "AB2C2D24E32",
"energy": -330.55115404,
"energy_per_atom": -5.418871377704917,
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"band_gap": 5.2557,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.132000Z",
"spacegroup": 2
},
{
"id": "mp-15096",
"created_at": "2022-09-04T14:40:21.228822Z",
"structure_string": "Sr4 Mo20 O32\n1.0\n9.548277 0.000000 0.000000\n0.000000 8.409403 0.000000\n0.000000 3.653743 10.174020\nSr Mo O\n4 20 32\ndirect\n0.478011 0.716085 0.532096 Sr\n0.978011 0.283915 0.967904 Sr\n0.521989 0.283915 0.467904 Sr\n0.021989 0.716085 0.032096 Sr\n0.366685 0.589716 0.190823 Mo\n0.860737 0.792527 0.727474 Mo\n0.639263 0.792527 0.227474 Mo\n0.139263 0.207473 0.272526 Mo\n0.370143 0.805604 0.864932 Mo\n0.870143 0.194396 0.635068 Mo\n0.629857 0.194396 0.135068 Mo\n0.129857 0.805604 0.364932 Mo\n0.360737 0.207473 0.772526 Mo\n0.866685 0.410284 0.309177 Mo\n0.633315 0.410284 0.809177 Mo\n0.133315 0.589716 0.690823 Mo\n0.357033 0.395602 0.981344 Mo\n0.857033 0.604398 0.518656 Mo\n0.642967 0.604398 0.018656 Mo\n0.142967 0.395602 0.481344 Mo\n0.144569 0.992462 0.586864 Mo\n0.644569 0.007538 0.913136 Mo\n0.855431 0.007538 0.413136 Mo\n0.355431 0.992462 0.086864 Mo\n0.500908 0.589559 0.864220 O\n0.000908 0.410441 0.635780 O\n0.499092 0.410441 0.135780 O\n0.999092 0.589559 0.364220 O\n0.266746 0.374410 0.322713 O\n0.766746 0.625590 0.177287 O\n0.733254 0.625590 0.677287 O\n0.233254 0.374410 0.822713 O\n0.270636 0.788703 0.695431 O\n0.770636 0.211297 0.804569 O\n0.729364 0.211297 0.304569 O\n0.229364 0.788703 0.195431 O\n0.269520 0.194133 0.600205 O\n0.769520 0.805867 0.899795 O\n0.730480 0.805867 0.399795 O\n0.230480 0.194133 0.100205 O\n0.241735 0.603528 0.509920 O\n0.741735 0.396472 0.990080 O\n0.758265 0.396472 0.490080 O\n0.258265 0.603528 0.009920 O\n0.496320 0.023360 0.759454 O\n0.996320 0.976640 0.740546 O\n0.503680 0.976640 0.240546 O\n0.003680 0.023360 0.259454 O\n0.989756 0.609150 0.836736 O\n0.489756 0.390850 0.663264 O\n0.010244 0.390850 0.163264 O\n0.510244 0.609150 0.336736 O\n0.244137 0.002162 0.406422 O\n0.755863 0.997838 0.593578 O\n0.744137 0.997838 0.093578 O\n0.255863 0.002162 0.906422 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Sr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.653378333025925,
"density_atomic": 0.06854965365908056,
"volume": 816.9260822017568,
"volume_molar": 8.785078317025555,
"formula_full": "Sr4 Mo20 O32",
"formula_reduced": "SrMo5O8",
"formula_anonymous": "AB5C8",
"energy": -480.90215217,
"energy_per_atom": -8.587538431607143,
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"updated_at": "2021-11-28T01:34:54.131000Z",
"spacegroup": 14
},
{
"id": "mp-1234713",
"created_at": "2022-09-04T14:40:14.313670Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.349504 0.056924 0.012303\n-0.534146 9.778584 -0.045756\n0.024539 -0.057392 11.397343\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.465473 0.098958 0.340366 Rb\n0.546171 0.825425 0.648044 Rb\n0.572482 0.397142 0.879971 Rb\n0.449591 0.623190 0.153345 Rb\n0.055169 0.994807 0.613794 Mg\n0.083760 0.752570 0.895954 V\n0.941439 0.246009 0.107964 V\n0.941160 0.746394 0.393462 V\n0.034387 0.262608 0.608359 V\n0.510873 0.006008 0.001868 Cu\n0.502232 0.500121 0.493579 Cu\n0.050211 0.098899 0.859389 P\n0.980404 0.919492 0.138750 P\n0.967611 0.415367 0.357868 P\n0.023428 0.583526 0.641352 P\n0.054360 0.070514 0.173631 O\n0.052098 0.318261 0.259361 O\n0.106635 0.867827 0.493177 O\n0.639351 0.277338 0.117403 O\n0.820704 0.143372 0.558978 O\n0.919023 0.641787 0.975148 O\n0.862801 0.109831 0.963485 O\n0.938360 0.437071 0.682025 O\n0.973314 0.690038 0.740366 O\n0.848136 0.621937 0.539889 O\n0.684397 0.397218 0.380858 O\n0.118576 0.366205 0.469425 O\n0.064598 0.825892 0.236692 O\n0.146030 0.887009 0.025398 O\n0.637546 0.769076 0.372091 O\n0.325867 0.116590 0.895066 O\n0.085436 0.358745 0.020884 O\n0.698367 0.899821 0.111729 O\n0.292242 0.167166 0.608269 O\n0.375742 0.702841 0.886860 O\n0.008362 0.955716 0.791839 O\n0.303594 0.587867 0.610612 O\n0.057402 0.563402 0.328865 O\n0.975168 0.212294 0.773885 O\n",
"nsites": 39,
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"elements": [
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"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3540700929552574,
"density_atomic": 0.06537794833455818,
"volume": 596.5314145440224,
"volume_molar": 9.211272169605163,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.67467126,
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"updated_at": "2021-11-28T01:34:54.131000Z",
"spacegroup": 1
},
{
"id": "mp-1207560",
"created_at": "2022-09-04T14:40:16.061214Z",
"structure_string": "Zr12 Mn2 Cl28\n1.0\n6.564699 -7.430943 0.000000\n6.564699 7.430943 0.000000\n0.000000 0.000000 11.994460\nZr Mn Cl\n12 2 28\ndirect\n0.951807 0.193142 0.121669 Zr\n0.048193 0.806858 0.878331 Zr\n0.548193 0.306858 0.621669 Zr\n0.693142 0.451807 0.378331 Zr\n0.451807 0.693142 0.378331 Zr\n0.306858 0.548193 0.621669 Zr\n0.806858 0.048193 0.878331 Zr\n0.193142 0.951807 0.121669 Zr\n0.350831 0.350831 0.393367 Zr\n0.649169 0.649169 0.606633 Zr\n0.149169 0.149169 0.893367 Zr\n0.850831 0.850831 0.106633 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.291156 0.533632 0.256621 Cl\n0.708844 0.466368 0.743379 Cl\n0.208844 0.966368 0.756621 Cl\n0.033632 0.791156 0.243379 Cl\n0.791156 0.033632 0.243379 Cl\n0.966368 0.208844 0.756621 Cl\n0.466368 0.708844 0.743379 Cl\n0.533632 0.291156 0.256621 Cl\n0.117734 0.359918 0.010840 Cl\n0.882266 0.640082 0.989160 Cl\n0.382266 0.140082 0.510840 Cl\n0.859918 0.617734 0.489160 Cl\n0.617734 0.859918 0.489160 Cl\n0.140082 0.382266 0.510840 Cl\n0.640082 0.882266 0.989160 Cl\n0.359918 0.117734 0.010840 Cl\n0.902788 0.402788 0.250000 Cl\n0.097212 0.597212 0.750000 Cl\n0.597212 0.097212 0.750000 Cl\n0.402788 0.902788 0.250000 Cl\n0.753109 0.246891 0.000000 Cl\n0.246891 0.753109 0.000000 Cl\n0.746891 0.253109 0.500000 Cl\n0.253109 0.746891 0.500000 Cl\n0.154282 0.154282 0.260028 Cl\n0.845718 0.845718 0.739972 Cl\n0.345718 0.345718 0.760028 Cl\n0.654282 0.654282 0.239972 Cl\n",
"nsites": 42,
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"elements": [
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],
"chemical_system": "Cl-Mn-Zr",
"density": 3.1178753540427344,
"density_atomic": 0.03589052790793835,
"volume": 1170.2251944505488,
"volume_molar": 16.779192480665653,
"formula_full": "Zr12 Mn2 Cl28",
"formula_reduced": "Zr6MnCl14",
"formula_anonymous": "AB6C14",
"energy": -258.01022791,
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"updated_at": "2021-11-28T01:34:54.130000Z",
"spacegroup": 64
},
{
"id": "mp-1186569",
"created_at": "2022-09-04T14:40:14.861444Z",
"structure_string": "Pm1 Eu1 Hg2\n1.0\n0.000000 3.889232 3.889232\n3.889232 0.000000 3.889232\n3.889232 3.889232 0.000000\nPm Eu Hg\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Pm\n0.500000 0.500000 0.500000 Eu\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
"nsites": 4,
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"elements": [
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"Eu",
"Hg"
],
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"density": 9.853092513986025,
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"volume": 117.65802304878616,
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"formula_full": "Pm1 Eu1 Hg2",
"formula_reduced": "PmEuHg2",
"formula_anonymous": "ABC2",
"energy": -17.66312012,
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"energy_above_hull": null,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:54.129000Z",
"spacegroup": 225
},
{
"id": "mp-1189645",
"created_at": "2022-09-04T14:40:10.671725Z",
"structure_string": "Tb7 Rh1 Br12\n1.0\n5.528418 -7.495578 0.000000\n5.528418 7.495578 0.000000\n-4.634288 0.000000 8.079014\nTb Rh Br\n7 1 12\ndirect\n0.310635 0.102827 0.026112 Tb\n0.026112 0.310635 0.102827 Tb\n0.102827 0.026112 0.310635 Tb\n0.689365 0.897173 0.973888 Tb\n0.973888 0.689365 0.897173 Tb\n0.897173 0.973888 0.689365 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 Rh\n0.679960 0.219599 0.072289 Br\n0.072289 0.679960 0.219599 Br\n0.219599 0.072289 0.679960 Br\n0.320040 0.780401 0.927711 Br\n0.927711 0.320040 0.780401 Br\n0.780401 0.927711 0.320040 Br\n0.468143 0.170399 0.390310 Br\n0.390310 0.468143 0.170399 Br\n0.170399 0.390310 0.468143 Br\n0.531857 0.829601 0.609690 Br\n0.609690 0.531857 0.829601 Br\n0.829601 0.609690 0.531857 Br\n",
"nsites": 20,
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"elements": [
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"Rh",
"Br"
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"density": 5.3921307494242,
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"volume": 669.567486409963,
"volume_molar": 20.16114825740092,
"formula_full": "Tb7 Rh1 Br12",
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"formula_anonymous": "AB7C12",
"energy": -98.31408459,
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"updated_at": "2021-11-28T01:34:54.128000Z",
"spacegroup": 148
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{
"id": "mp-1981564",
"created_at": "2022-09-04T14:40:15.925293Z",
"structure_string": "Na2 Li2 Ti6 O14\n1.0\n0.000000 0.000000 5.770372\n5.667686 0.000000 2.885186\n0.000000 8.320150 2.885186\nNa Li Ti O\n2 2 6 14\ndirect\n0.130673 0.738653 0.500000 Na\n0.869327 0.261347 0.500000 Na\n0.183470 0.000000 0.133060 Li\n0.816530 0.000000 0.866940 Li\n0.750000 0.500000 0.000000 Ti\n0.250000 0.500000 0.000000 Ti\n0.481810 0.254099 0.282282 Ti\n0.735909 0.745901 0.282282 Ti\n0.518190 0.745901 0.717718 Ti\n0.264091 0.254099 0.717718 Ti\n0.397860 0.732188 0.972091 O\n0.130048 0.267812 0.972091 O\n0.602140 0.267812 0.027909 O\n0.869952 0.732188 0.027909 O\n0.631670 0.500000 0.236661 O\n0.131670 0.500000 0.236661 O\n0.368330 0.500000 0.763339 O\n0.868330 0.500000 0.763339 O\n0.829714 0.000000 0.288183 O\n0.382103 0.000000 0.288183 O\n0.170286 0.000000 0.711817 O\n0.617897 0.000000 0.711817 O\n0.334167 0.331666 0.500000 O\n0.665833 0.668334 0.500000 O\n",
"nsites": 24,
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"elements": [
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"Ti",
"O"
],
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"density": 3.4848684762344724,
"density_atomic": 0.08820038732151876,
"volume": 272.1076486037673,
"volume_molar": 6.827794007352099,
"formula_full": "Na2 Li2 Ti6 O14",
"formula_reduced": "NaLiTi3O7",
"formula_anonymous": "ABC3D7",
"energy": -200.07213757,
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},
{
"id": "mp-1221583",
"created_at": "2022-09-04T14:40:16.397759Z",
"structure_string": "Mn1 Ir1\n1.0\n4.308280 -1.324597 0.000000\n4.308280 1.324597 0.000000\n3.901028 0.000000 2.257834\nMn Ir\n1 1\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Ir\n",
"nsites": 2,
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"elements": [
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"density": 15.926079710024855,
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"formula_full": "Mn1 Ir1",
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"updated_at": "2021-11-28T01:34:54.128000Z",
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},
{
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