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{
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"results": [
{
"id": "mp-567301",
"created_at": "2022-09-04T14:47:55.769186Z",
"structure_string": "Yb4 Hg24 As16 Br28\n1.0\n12.681793 0.000000 0.000000\n0.000000 12.681793 0.000000\n0.000000 0.000000 12.681793\nYb Hg As Br\n4 24 16 28\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.500000 Yb\n0.000000 0.500000 0.000000 Yb\n0.500000 0.000000 0.000000 Yb\n0.190986 0.293894 0.459865 Hg\n0.706106 0.540135 0.809014 Hg\n0.293894 0.040135 0.690986 Hg\n0.459865 0.190986 0.293894 Hg\n0.793894 0.459865 0.309014 Hg\n0.959865 0.190986 0.206106 Hg\n0.190986 0.206106 0.959865 Hg\n0.309014 0.793894 0.459865 Hg\n0.309014 0.706106 0.959865 Hg\n0.959865 0.309014 0.706106 Hg\n0.793894 0.040135 0.809014 Hg\n0.040135 0.690986 0.293894 Hg\n0.206106 0.540135 0.690986 Hg\n0.206106 0.959865 0.190986 Hg\n0.690986 0.206106 0.540135 Hg\n0.540135 0.690986 0.206106 Hg\n0.040135 0.809014 0.793894 Hg\n0.459865 0.309014 0.793894 Hg\n0.809014 0.706106 0.540135 Hg\n0.540135 0.809014 0.706106 Hg\n0.690986 0.293894 0.040135 Hg\n0.706106 0.959865 0.309014 Hg\n0.293894 0.459865 0.190986 Hg\n0.809014 0.793894 0.040135 Hg\n0.270854 0.229146 0.770854 As\n0.770854 0.270854 0.229146 As\n0.770854 0.229146 0.729146 As\n0.729146 0.729146 0.729146 As\n0.342115 0.842115 0.657885 As\n0.657885 0.157885 0.342115 As\n0.157885 0.342115 0.657885 As\n0.657885 0.342115 0.842115 As\n0.157885 0.157885 0.157885 As\n0.270854 0.270854 0.270854 As\n0.729146 0.770854 0.229146 As\n0.842115 0.657885 0.342115 As\n0.842115 0.842115 0.842115 As\n0.229146 0.729146 0.770854 As\n0.229146 0.770854 0.270854 As\n0.342115 0.657885 0.157885 As\n0.544442 0.452767 0.283393 Br\n0.455558 0.952767 0.216607 Br\n0.216607 0.044442 0.452767 Br\n0.716607 0.044442 0.047233 Br\n0.783393 0.955558 0.547233 Br\n0.952767 0.216607 0.455558 Br\n0.716607 0.455558 0.547233 Br\n0.000000 0.000000 0.000000 Br\n0.952767 0.283393 0.955558 Br\n0.452767 0.283393 0.544442 Br\n0.283393 0.544442 0.452767 Br\n0.452767 0.216607 0.044442 Br\n0.544442 0.047233 0.783393 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.000000 0.500000 Br\n0.283393 0.955558 0.952767 Br\n0.500000 0.500000 0.000000 Br\n0.455558 0.547233 0.716607 Br\n0.783393 0.544442 0.047233 Br\n0.547233 0.716607 0.455558 Br\n0.044442 0.452767 0.216607 Br\n0.547233 0.783393 0.955558 Br\n0.955558 0.952767 0.283393 Br\n0.047233 0.783393 0.544442 Br\n0.216607 0.455558 0.952767 Br\n0.044442 0.047233 0.716607 Br\n0.047233 0.716607 0.044442 Br\n0.955558 0.547233 0.783393 Br\n",
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"volume": 2039.5858028282205,
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"formula_full": "Yb4 Hg24 As16 Br28",
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"energy": -185.19870645,
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"updated_at": "2021-11-28T01:38:17.969000Z",
"spacegroup": 205
},
{
"id": "mp-1234585",
"created_at": "2022-09-04T14:47:55.771781Z",
"structure_string": "Sr6 Mg1 Te8 O22\n1.0\n7.218683 0.231591 -2.406940\n-2.200700 9.628756 -0.969816\n0.064113 0.325622 9.328849\nSr Mg Te O\n6 1 8 22\ndirect\n0.287243 0.036150 0.112787 Sr\n0.701028 0.932061 0.877741 Sr\n0.843036 0.051764 0.309798 Sr\n0.170659 0.948809 0.700651 Sr\n0.349352 0.550475 0.618625 Sr\n0.704950 0.408547 0.339841 Sr\n0.792129 0.716882 0.480473 Mg\n0.078315 0.340192 0.200066 Te\n0.981938 0.638087 0.795654 Te\n0.972914 0.237218 0.746631 Te\n0.986133 0.744442 0.230287 Te\n0.456647 0.707139 0.066948 Te\n0.500981 0.294813 0.929013 Te\n0.487047 0.866058 0.472451 Te\n0.466962 0.187527 0.522680 Te\n0.922211 0.567468 0.578653 O\n0.084561 0.452861 0.371918 O\n0.514908 0.673172 0.451552 O\n0.536851 0.381493 0.540426 O\n0.820607 0.258520 0.155340 O\n0.212279 0.786949 0.925725 O\n0.685656 0.152769 0.693581 O\n0.278316 0.835370 0.279958 O\n0.411710 0.828571 0.648605 O\n0.572995 0.156402 0.365015 O\n0.991195 0.129196 0.581352 O\n0.993414 0.840268 0.420648 O\n0.430600 0.322247 0.103091 O\n0.542591 0.673381 0.902008 O\n0.560463 0.896373 0.121054 O\n0.443847 0.099877 0.900195 O\n0.939246 0.893947 0.117381 O\n0.023975 0.109361 0.889098 O\n0.169783 0.186721 0.289893 O\n0.881162 0.798972 0.711843 O\n0.721125 0.656410 0.232758 O\n0.274837 0.332362 0.781538 O\n",
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"elements": [
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],
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"density": 4.847647864112414,
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"volume": 658.6501745015,
"volume_molar": 10.720227195801609,
"formula_full": "Sr6 Mg1 Te8 O22",
"formula_reduced": "Sr6Mg(Te4O11)2",
"formula_anonymous": "AB6C8D22",
"energy": -226.29076604,
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"spacegroup": 1
},
{
"id": "mp-1181198",
"created_at": "2022-09-04T14:47:55.771905Z",
"structure_string": "H12 C4 I4\n1.0\n4.775167 0.000000 0.000000\n0.000000 7.237313 0.000000\n0.000000 0.000000 10.250821\nH C I\n12 4 4\ndirect\n0.080938 0.250000 0.590165 H\n0.580938 0.250000 0.909835 H\n0.919062 0.750000 0.409835 H\n0.419062 0.750000 0.090165 H\n0.782101 0.375864 0.651688 H\n0.282101 0.124136 0.848312 H\n0.217899 0.875864 0.348312 H\n0.717899 0.624136 0.151688 H\n0.217899 0.624136 0.348312 H\n0.717899 0.875864 0.151688 H\n0.782101 0.124136 0.651688 H\n0.282101 0.375864 0.848312 H\n0.854178 0.250000 0.602760 C\n0.354178 0.250000 0.897240 C\n0.145822 0.750000 0.397240 C\n0.645822 0.750000 0.102760 C\n0.667879 0.250000 0.411158 I\n0.167879 0.250000 0.088842 I\n0.332121 0.750000 0.588842 I\n0.832121 0.750000 0.911158 I\n",
"nsites": 20,
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"elements": [
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"chemical_system": "C-H-I",
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"volume": 354.2619998637851,
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"formula_full": "H12 C4 I4",
"formula_reduced": "H3CI",
"formula_anonymous": "ABC3",
"energy": -87.1975577,
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{
"id": "mp-766589",
"created_at": "2022-09-04T14:47:55.780524Z",
"structure_string": "Li10 Co16 O32\n1.0\n1.402509 0.801847 9.852151\n5.654500 0.004633 -0.006812\n0.008051 9.761595 -0.014169\nLi Co O\n10 16 32\ndirect\n0.742846 0.060531 0.531700 Li\n0.745193 0.055563 0.005863 Li\n0.254521 0.187108 0.732570 Li\n0.254030 0.414530 0.993283 Li\n0.749799 0.309742 0.273385 Li\n0.744141 0.571087 0.004094 Li\n0.249599 0.685758 0.228764 Li\n0.255541 0.686041 0.732538 Li\n0.747776 0.565508 0.534368 Li\n0.258502 0.953600 0.463786 Li\n0.007107 0.998154 0.000415 Co\n0.000884 0.003078 0.497590 Co\n0.006351 0.249749 0.249983 Co\n0.501293 0.124127 0.873602 Co\n0.499946 0.124622 0.375763 Co\n0.995058 0.253297 0.751539 Co\n0.498948 0.374508 0.126642 Co\n0.007147 0.498472 0.498505 Co\n0.999486 0.501797 0.999088 Co\n0.497542 0.375393 0.624234 Co\n0.992675 0.751907 0.249400 Co\n0.992067 0.749867 0.751493 Co\n0.499725 0.624841 0.874173 Co\n0.502952 0.624021 0.375994 Co\n0.497173 0.875364 0.126561 Co\n0.501051 0.874348 0.624654 Co\n0.897087 0.032811 0.344898 O\n0.601530 0.101088 0.198109 O\n0.396451 0.142847 0.550886 O\n0.103931 0.216802 0.410837 O\n0.401756 0.150483 0.050043 O\n0.103090 0.228172 0.908501 O\n0.598442 0.099410 0.697063 O\n0.900744 0.023268 0.845725 O\n0.102722 0.482939 0.156059 O\n0.606531 0.346346 0.450598 O\n0.402496 0.402655 0.297923 O\n0.099943 0.480523 0.665584 O\n0.899468 0.274654 0.588282 O\n0.392998 0.400990 0.801423 O\n0.602599 0.349897 0.953677 O\n0.897440 0.273485 0.090436 O\n0.396668 0.646996 0.052880 O\n0.101543 0.721739 0.904194 O\n0.102247 0.734713 0.404750 O\n0.597838 0.601290 0.698043 O\n0.896374 0.527320 0.842662 O\n0.602370 0.597250 0.196865 O\n0.900249 0.517804 0.344148 O\n0.397587 0.657871 0.550420 O\n0.098169 0.970946 0.157163 O\n0.895985 0.780015 0.083991 O\n0.398962 0.894868 0.300485 O\n0.102395 0.973403 0.659828 O\n0.600733 0.848974 0.954785 O\n0.604175 0.850418 0.454503 O\n0.898866 0.776536 0.588249 O\n0.397258 0.900472 0.797003 O\n",
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],
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"volume": 543.9655776048872,
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"formula_full": "Li10 Co16 O32",
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"energy": -380.94298407,
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{
"id": "mp-1018106",
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"structure_string": "Yb1 Bi1 Pt1\n1.0\n0.000000 3.385502 3.385502\n3.385502 0.000000 3.385502\n3.385502 3.385502 0.000000\nYb Bi Pt\n1 1 1\ndirect\n0.750000 0.750000 0.750000 Yb\n0.250000 0.250000 0.250000 Bi\n0.000000 0.000000 0.000000 Pt\n",
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{
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"structure_string": "Zr1 C8 N2 Cl6\n1.0\n7.127372 -3.737257 0.000000\n7.127372 3.737257 0.000000\n5.167731 0.000000 6.169367\nZr C N Cl\n1 8 2 6\ndirect\n0.002185 0.002185 0.002185 Zr\n0.063802 0.347671 0.347671 C\n0.347671 0.347671 0.063802 C\n0.347671 0.063802 0.347671 C\n0.295309 0.295309 0.295309 C\n0.907302 0.665542 0.665542 C\n0.665542 0.665542 0.907302 C\n0.665542 0.907302 0.665542 C\n0.693466 0.693466 0.693466 C\n0.208925 0.208925 0.208925 N\n0.797666 0.797666 0.797666 N\n0.759187 0.228835 0.228835 Cl\n0.772571 0.772571 0.240539 Cl\n0.772571 0.240539 0.772571 Cl\n0.240539 0.772571 0.772571 Cl\n0.228835 0.228835 0.759187 Cl\n0.228835 0.759187 0.228835 Cl\n",
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{
"id": "mp-1104121",
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"structure_string": "Li4 La4 Si6\n1.0\n2.254007 -9.400729 0.000000\n2.254007 9.400729 0.000000\n0.000000 0.000000 6.913192\nLi La Si\n4 4 6\ndirect\n0.812691 0.187309 0.439079 Li\n0.187309 0.812691 0.560921 Li\n0.812691 0.187309 0.060921 Li\n0.187309 0.812691 0.939079 Li\n0.552401 0.447599 0.750000 La\n0.447599 0.552401 0.250000 La\n0.340370 0.659630 0.750000 La\n0.659630 0.340370 0.250000 La\n0.943067 0.056933 0.923627 Si\n0.056933 0.943067 0.076373 Si\n0.943067 0.056933 0.576373 Si\n0.056933 0.943067 0.423627 Si\n0.719764 0.280236 0.750000 Si\n0.280236 0.719764 0.250000 Si\n",
"nsites": 14,
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{
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"structure_string": "Zn1 Sb3\n1.0\n0.000000 3.701316 3.701316\n3.701316 0.000000 3.701316\n3.701316 3.701316 0.000000\nZn Sb\n1 3\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Sb\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.750000 Sb\n",
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{
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{
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{
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{
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"structure_string": "Li8 Fe4 F20\n1.0\n6.194126 0.000000 0.000000\n0.000000 6.410991 0.000000\n0.000000 0.000000 8.902065\nLi Fe F\n8 4 20\ndirect\n0.763087 0.941904 0.346397 Li\n0.234071 0.936827 0.337595 Li\n0.234071 0.563173 0.837595 Li\n0.763087 0.558096 0.846397 Li\n0.263087 0.441904 0.153603 Li\n0.734071 0.436827 0.162405 Li\n0.734071 0.063173 0.662405 Li\n0.263087 0.058096 0.653603 Li\n0.993661 0.084143 0.000114 Fe\n0.993661 0.415857 0.500114 Fe\n0.493661 0.584143 0.499886 Fe\n0.493661 0.915857 0.999886 Fe\n0.992382 0.082564 0.492577 F\n0.493889 0.062607 0.803065 F\n0.698970 0.167893 0.062956 F\n0.288183 0.166556 0.063808 F\n0.996968 0.122751 0.784683 F\n0.996968 0.377249 0.284683 F\n0.288183 0.333444 0.563808 F\n0.698970 0.332107 0.562956 F\n0.493889 0.437393 0.303065 F\n0.992382 0.417436 0.992577 F\n0.492382 0.582564 0.007423 F\n0.993889 0.562607 0.696935 F\n0.198970 0.667893 0.437044 F\n0.788183 0.666556 0.436192 F\n0.496968 0.622751 0.715317 F\n0.496968 0.877249 0.215317 F\n0.788183 0.833444 0.936192 F\n0.198970 0.832107 0.937044 F\n0.993889 0.937393 0.196935 F\n0.492382 0.917436 0.507423 F\n",
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]
}