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{
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{
"id": "mp-1018156",
"created_at": "2022-09-04T14:47:59.712089Z",
"structure_string": "Hf2 Cd1\n1.0\n-1.640673 1.640673 6.135992\n1.640673 -1.640673 6.135992\n1.640673 1.640673 -6.135992\nHf Cd\n2 1\ndirect\n0.668548 0.668548 0.000000 Hf\n0.331452 0.331452 0.000000 Hf\n0.000000 0.000000 0.000000 Cd\n",
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{
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"structure_string": "Li4 Zr1 Nb1 Te2 O12\n1.0\n5.262621 0.000000 0.000000\n-0.001345 5.573230 0.000000\n0.000012 -0.613041 7.630440\nLi Zr Nb Te O\n4 1 1 2 12\ndirect\n0.497187 0.941120 0.780120 Li\n0.504727 0.946548 0.277097 Li\n0.001340 0.436651 0.279178 Li\n0.997332 0.441674 0.778705 Li\n0.000722 0.993082 0.002758 Zr\n0.499480 0.494435 0.502909 Nb\n0.500538 0.497269 0.001656 Te\n0.999030 0.993211 0.501915 Te\n0.816569 0.329986 0.558199 O\n0.629854 0.511498 0.242814 O\n0.673614 0.822664 0.556851 O\n0.869385 0.020404 0.256385 O\n0.793175 0.680658 0.925874 O\n0.335311 0.807512 0.057892 O\n0.680863 0.204261 0.928218 O\n0.131070 0.012733 0.745637 O\n0.195424 0.330803 0.059771 O\n0.370997 0.511131 0.754473 O\n0.314627 0.194567 0.430021 O\n0.188751 0.687392 0.430728 O\n",
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"formula_full": "Li4 Zr1 Nb1 Te2 O12",
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"spacegroup": 1
},
{
"id": "mp-1335998",
"created_at": "2022-09-04T14:47:59.725745Z",
"structure_string": "Ir12 C32 O32\n1.0\n9.835263 0.000000 0.000000\n-4.814947 8.617750 0.000000\n-2.137509 -4.509437 15.098386\nIr C O\n12 32 32\ndirect\n0.414693 0.167211 0.749256 Ir\n0.517010 0.538431 0.214052 Ir\n0.251541 0.731448 0.285599 Ir\n0.417849 0.724760 0.121773 Ir\n0.585307 0.832789 0.250744 Ir\n0.348494 0.542705 0.378368 Ir\n0.651506 0.457295 0.621632 Ir\n0.748459 0.268552 0.714401 Ir\n0.582151 0.275240 0.878227 Ir\n0.182102 0.433130 0.250985 Ir\n0.482990 0.461569 0.785948 Ir\n0.817898 0.566870 0.749015 Ir\n0.500038 0.661061 0.739764 C\n0.286410 0.388132 0.873141 C\n0.368723 0.634067 0.476393 C\n0.996624 0.603599 0.794690 C\n0.533950 0.071384 0.822653 C\n0.901344 0.242320 0.760837 C\n0.631277 0.365933 0.523607 C\n0.393657 0.359852 0.677373 C\n0.238083 0.841364 0.373002 C\n0.100057 0.490130 0.371583 C\n0.797669 0.964219 0.170346 C\n0.499962 0.338939 0.260236 C\n0.606342 0.640148 0.322627 C\n0.761917 0.158636 0.626998 C\n0.098656 0.757680 0.239163 C\n0.103039 0.211567 0.293506 C\n0.633465 0.968427 0.328941 C\n0.270151 0.332159 0.446925 C\n0.366535 0.031573 0.671059 C\n0.899943 0.509870 0.628417 C\n0.275571 0.718643 0.053678 C\n0.713590 0.611868 0.126859 C\n0.202331 0.035781 0.829654 C\n0.466050 0.928616 0.177347 C\n0.729849 0.667841 0.553075 C\n0.003376 0.396401 0.205310 C\n0.389120 0.155846 0.976820 C\n0.896961 0.788433 0.706494 C\n0.610880 0.844154 0.023180 C\n0.641577 0.527624 0.871125 C\n0.724429 0.281357 0.946323 C\n0.358423 0.472376 0.128875 C\n0.293411 0.358068 0.644200 O\n0.058176 0.076274 0.317236 O\n0.941824 0.923726 0.682764 O\n0.029836 0.579447 0.573109 O\n0.185967 0.708996 0.013127 O\n0.389849 0.697117 0.533075 O\n0.706589 0.641932 0.355800 O\n0.773675 0.094341 0.573781 O\n0.495834 0.936856 0.854880 O\n0.074243 0.957855 0.879471 O\n0.894076 0.373185 0.180434 O\n0.504878 0.777491 0.709471 O\n0.610151 0.302883 0.466925 O\n0.833272 0.659647 0.071039 O\n0.215299 0.200894 0.486919 O\n0.337610 0.956168 0.620043 O\n0.105924 0.626815 0.819566 O\n0.226325 0.905659 0.426219 O\n0.784701 0.799106 0.513081 O\n0.504166 0.063144 0.145120 O\n0.662390 0.043832 0.379957 O\n0.657543 0.601108 0.926021 O\n0.270775 0.077298 0.034646 O\n0.729225 0.922702 0.965354 O\n0.342457 0.398892 0.073979 O\n0.970164 0.420553 0.426891 O\n0.166728 0.340353 0.928961 O\n0.814033 0.291004 0.986873 O\n0.009937 0.778365 0.209694 O\n0.925757 0.042145 0.120529 O\n0.495122 0.222509 0.290529 O\n0.990063 0.221635 0.790306 O\n",
"nsites": 76,
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"elements": [
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],
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"density": 4.156097928413374,
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"volume": 1279.7065503954975,
"volume_molar": 10.140227602599632,
"formula_full": "Ir12 C32 O32",
"formula_reduced": "Ir3(CO)8",
"formula_anonymous": "A3B8C8",
"energy": -459.27669079,
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"updated_at": "2021-11-28T01:38:28.342000Z",
"spacegroup": 2
},
{
"id": "mp-1093629",
"created_at": "2022-09-04T14:47:59.727004Z",
"structure_string": "Mn1 Al2 Fe1\n1.0\n-5.021962 5.505678 7.706126\n5.021962 -5.505678 7.706126\n5.021962 5.505678 -7.706126\nMn Al Fe\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.000000 0.257158 0.257158 Al\n0.000000 0.742842 0.742842 Al\n0.000000 0.500000 0.500000 Fe\n",
"nsites": 4,
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],
"chemical_system": "Al-Fe-Mn",
"density": 0.3209844333555849,
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"volume": 852.2761341541475,
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"formula_full": "Mn1 Al2 Fe1",
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},
{
"id": "mp-1223409",
"created_at": "2022-09-04T14:47:59.746112Z",
"structure_string": "K4 S4 N4 O4\n1.0\n0.000000 6.378485 0.000000\n0.000000 0.000000 7.263117\n7.910781 0.000000 0.000000\nK S N O\n4 4 4 4\ndirect\n0.248333 0.355620 0.631308 K\n0.251667 0.144380 0.131308 K\n0.748333 0.644380 0.368692 K\n0.751667 0.855620 0.868692 K\n0.247368 0.842874 0.619697 S\n0.252632 0.657126 0.119697 S\n0.747368 0.157126 0.380303 S\n0.752632 0.342874 0.880303 S\n0.048229 0.739173 0.612852 N\n0.451771 0.760827 0.112852 N\n0.548229 0.260827 0.387148 N\n0.951771 0.239173 0.887148 N\n0.955185 0.259621 0.385926 O\n0.544815 0.240379 0.885926 O\n0.455185 0.740379 0.614074 O\n0.044815 0.759621 0.114074 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.8335734958176921,
"density_atomic": 0.04365761856622777,
"volume": 366.48815316685926,
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"formula_full": "K4 S4 N4 O4",
"formula_reduced": "KSNO",
"formula_anonymous": "ABCD",
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},
{
"id": "mp-1103860",
"created_at": "2022-09-04T14:47:59.895366Z",
"structure_string": "Ca2 Co1 As2 O10\n1.0\n-0.259519 -0.147725 5.106297\n6.093251 0.294785 -2.006788\n-2.488736 6.664863 -0.867133\nCa Co As O\n2 1 2 10\ndirect\n0.357261 0.733988 0.267269 Ca\n0.642739 0.266012 0.732731 Ca\n0.000000 0.000000 0.000000 Co\n0.329589 0.686288 0.765483 As\n0.670411 0.313712 0.234517 As\n0.033968 0.662790 0.866723 O\n0.966032 0.337210 0.133277 O\n0.608745 0.818871 0.989097 O\n0.391255 0.181129 0.010903 O\n0.363873 0.852769 0.610414 O\n0.636127 0.147231 0.389586 O\n0.308715 0.414012 0.657265 O\n0.691285 0.585988 0.342735 O\n0.908493 0.030440 0.776157 O\n0.091507 0.969560 0.223843 O\n",
"nsites": 15,
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"elements": [
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"volume": 206.19336205460098,
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"formula_full": "Ca2 Co1 As2 O10",
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{
"id": "mp-1203195",
"created_at": "2022-09-04T14:47:59.741748Z",
"structure_string": "Mg2 Cd1 H24 Br6 O12\n1.0\n6.933360 -5.240031 0.000000\n6.933360 5.240031 0.000000\n2.973098 0.000000 8.166400\nMg Cd H Br O\n2 1 24 6 12\ndirect\n0.321838 0.321838 0.321838 Mg\n0.678162 0.678162 0.678162 Mg\n0.000000 0.000000 0.000000 Cd\n0.060556 0.179327 0.391052 H\n0.179327 0.391052 0.060556 H\n0.391052 0.060556 0.179327 H\n0.939444 0.820673 0.608948 H\n0.820673 0.608948 0.939444 H\n0.608948 0.939444 0.820673 H\n0.152439 0.093201 0.535588 H\n0.093201 0.535589 0.152439 H\n0.535589 0.152439 0.093201 H\n0.847561 0.906799 0.464411 H\n0.906799 0.464412 0.847561 H\n0.464412 0.847561 0.906799 H\n0.623583 0.402300 0.203854 H\n0.402300 0.203854 0.623583 H\n0.203854 0.623583 0.402300 H\n0.376417 0.597700 0.796146 H\n0.597700 0.796146 0.376417 H\n0.796146 0.376417 0.597700 H\n0.488739 0.562885 0.155916 H\n0.562885 0.155916 0.488739 H\n0.155916 0.488739 0.562885 H\n0.511261 0.437115 0.844084 H\n0.437115 0.844084 0.511261 H\n0.844084 0.511261 0.437115 H\n0.847251 0.153095 0.273946 Br\n0.153095 0.273946 0.847251 Br\n0.273946 0.847251 0.153095 Br\n0.152749 0.846905 0.726054 Br\n0.846905 0.726054 0.152749 Br\n0.726054 0.152749 0.846905 Br\n0.143468 0.188984 0.443551 O\n0.188984 0.443551 0.143468 O\n0.443551 0.143468 0.188984 O\n0.856532 0.811016 0.556449 O\n0.811016 0.556449 0.856532 O\n0.556449 0.856532 0.811016 O\n0.508118 0.444709 0.199695 O\n0.444709 0.199695 0.508118 O\n0.199695 0.508118 0.444709 O\n0.491882 0.555291 0.800305 O\n0.555291 0.800305 0.491882 O\n0.800305 0.491882 0.555291 O\n",
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"formula_full": "Mg2 Cd1 H24 Br6 O12",
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"formula_anonymous": "AB2C6D12E24",
"energy": -216.50640863000004,
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{
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"structure_string": "Th5 C1\n1.0\n15.049481 -1.793539 0.000000\n15.049481 1.793539 0.000000\n14.835734 0.000000 3.099139\nTh C\n5 1\ndirect\n0.601844 0.601844 0.601844 Th\n0.000000 0.000000 0.000000 Th\n0.398156 0.398156 0.398156 Th\n0.200280 0.200280 0.200280 Th\n0.799720 0.799720 0.799720 Th\n0.500000 0.500000 0.500000 C\n",
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"formula_full": "Th5 C1",
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{
"id": "mp-1186437",
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"structure_string": "Pd3 W1\n1.0\n-1.943255 1.943255 4.037994\n1.943255 -1.943255 4.037994\n1.943255 1.943255 -4.037994\nPd W\n3 1\ndirect\n0.750000 0.250000 0.500000 Pd\n0.250000 0.750000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 W\n",
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{
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"structure_string": "Tl6 Mo30 Se38\n1.0\n19.765858 0.000000 0.000000\n0.000000 9.956734 0.000000\n0.000000 4.912164 8.779276\nTl Mo Se\n6 30 38\ndirect\n0.627476 0.660276 0.665902 Tl\n0.127476 0.339724 0.334098 Tl\n0.372524 0.339724 0.334098 Tl\n0.872524 0.660276 0.665902 Tl\n0.750000 0.949345 0.818937 Tl\n0.250000 0.050655 0.181063 Tl\n0.750000 0.482851 0.344112 Mo\n0.750000 0.334968 0.173966 Mo\n0.750000 0.164030 0.491681 Mo\n0.250000 0.517149 0.655888 Mo\n0.250000 0.665032 0.826034 Mo\n0.250000 0.835970 0.508319 Mo\n0.634421 0.493024 0.188348 Mo\n0.635550 0.190530 0.313792 Mo\n0.635068 0.323373 0.489556 Mo\n0.134421 0.506976 0.811652 Mo\n0.135550 0.809470 0.686208 Mo\n0.135068 0.676627 0.510444 Mo\n0.365579 0.506976 0.811652 Mo\n0.364450 0.809470 0.686208 Mo\n0.364932 0.676627 0.510444 Mo\n0.865579 0.493024 0.188348 Mo\n0.864450 0.190530 0.313792 Mo\n0.864932 0.323373 0.489556 Mo\n0.556243 0.836799 0.147613 Mo\n0.554713 0.149695 0.014276 Mo\n0.557393 0.013195 0.841258 Mo\n0.056243 0.163201 0.852387 Mo\n0.054713 0.850305 0.985724 Mo\n0.057393 0.986805 0.158742 Mo\n0.443757 0.163201 0.852387 Mo\n0.445287 0.850305 0.985724 Mo\n0.442607 0.986805 0.158742 Mo\n0.943757 0.836799 0.147613 Mo\n0.945287 0.149695 0.014276 Mo\n0.942607 0.013195 0.841258 Mo\n0.750000 0.632191 0.050361 Se\n0.750000 0.037396 0.319533 Se\n0.750000 0.323008 0.637569 Se\n0.250000 0.367809 0.949639 Se\n0.250000 0.962604 0.680467 Se\n0.250000 0.676992 0.362431 Se\n0.658751 0.998005 0.015157 Se\n0.158751 0.001995 0.984843 Se\n0.341249 0.001995 0.984843 Se\n0.841249 0.998005 0.015157 Se\n0.554266 0.713822 0.968706 Se\n0.549669 0.975148 0.311339 Se\n0.552777 0.312722 0.715039 Se\n0.054266 0.286178 0.031294 Se\n0.049669 0.024852 0.688661 Se\n0.052777 0.687278 0.284961 Se\n0.445734 0.286178 0.031294 Se\n0.450331 0.024852 0.688661 Se\n0.447223 0.687278 0.284961 Se\n0.945734 0.713822 0.968706 Se\n0.950331 0.975148 0.311339 Se\n0.947223 0.312722 0.715039 Se\n0.642104 0.624000 0.361989 Se\n0.642464 0.362656 0.014597 Se\n0.631070 0.022448 0.605159 Se\n0.142104 0.376000 0.638011 Se\n0.142464 0.637344 0.985403 Se\n0.131070 0.977552 0.394841 Se\n0.357896 0.376000 0.638011 Se\n0.357536 0.637344 0.985403 Se\n0.368930 0.977552 0.394841 Se\n0.857896 0.624000 0.361989 Se\n0.857536 0.362656 0.014597 Se\n0.868930 0.022448 0.605159 Se\n0.032029 0.662162 0.669156 Se\n0.532029 0.337838 0.330844 Se\n0.967971 0.337838 0.330844 Se\n0.467971 0.662162 0.669156 Se\n",
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"elements": [
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],
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"volume_molar": 14.060813924059095,
"formula_full": "Tl6 Mo30 Se38",
"formula_reduced": "Tl3Mo15Se19",
"formula_anonymous": "A3B15C19",
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"energy_above_hull": null,
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"energy_uncorrected": -509.25012623,
"band_gap": 0.0,
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"total_magnetization": 0.1148053,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:30.229000Z",
"spacegroup": 11
},
{
"id": "mp-1235406",
"created_at": "2022-09-04T14:47:59.770512Z",
"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.776318 0.111390 -4.692562\n-0.070254 4.650143 -0.151531\n7.677631 -0.247666 4.811677\nLi Cu O F\n1 6 1 11\ndirect\n0.863012 0.231748 0.533720 Li\n0.008075 0.010096 0.001809 Cu\n0.497680 0.535979 0.029132 Cu\n0.340854 0.005886 0.309864 Cu\n0.817720 0.530704 0.301854 Cu\n0.180836 0.504995 0.692107 Cu\n0.644235 0.937655 0.714210 Cu\n0.548807 0.728527 0.221313 O\n0.276080 0.222640 0.081399 F\n0.054315 0.800461 0.245120 F\n0.790263 0.297769 0.077760 F\n0.100242 0.298865 0.395430 F\n0.610298 0.231787 0.392416 F\n0.370824 0.784564 0.599761 F\n0.871631 0.665706 0.598720 F\n0.468254 0.297602 0.779150 F\n0.222572 0.721411 0.917718 F\n0.964404 0.186377 0.732227 F\n0.732398 0.798895 0.923163 F\n",
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"elements": [
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"chemical_system": "Cu-F-Li-O",
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"volume": 229.37653245772424,
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"formula_full": "Li1 Cu6 O1 F11",
"formula_reduced": "LiCu6OF11",
"formula_anonymous": "ABC6D11",
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},
{
"id": "mp-1233542",
"created_at": "2022-09-04T14:47:59.774639Z",
"structure_string": "Ba2 Mg1 Nb6 N2 O14\n1.0\n9.079911 -0.097931 0.000100\n-0.114317 10.400900 2.009178\n-0.000006 0.000292 4.017042\nBa Mg Nb N O\n2 1 6 2 14\ndirect\n0.241408 0.969517 0.012396 Ba\n0.758692 0.038208 0.979008 Ba\n0.430446 0.558984 0.218462 Mg\n0.056819 0.266068 0.364939 Nb\n0.216587 0.452214 0.771814 Nb\n0.448587 0.260221 0.367855 Nb\n0.564467 0.745653 0.624902 Nb\n0.769443 0.525952 0.234690 Nb\n0.931246 0.727912 0.633744 Nb\n0.746311 0.587391 0.703933 N\n0.915476 0.405946 0.294808 N\n0.072560 0.861918 0.566142 O\n0.093295 0.269413 0.863217 O\n0.084262 0.581779 0.706877 O\n0.257776 0.429061 0.283366 O\n0.262070 0.158855 0.418371 O\n0.398930 0.587125 0.704358 O\n0.411112 0.294820 0.850458 O\n0.428142 0.874831 0.559667 O\n0.583861 0.134801 0.430678 O\n0.566019 0.714287 0.140557 O\n0.579040 0.422296 0.286634 O\n0.746531 0.852508 0.571607 O\n0.903409 0.707723 0.143782 O\n0.929633 0.124288 0.436100 O\n",
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}
]
}