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"results": [
{
"id": "mp-1218092",
"created_at": "2022-09-04T14:41:33.160837Z",
"structure_string": "Ta4 Nb2 Te2 I14\n1.0\n3.850167 6.665423 0.000000\n-3.850167 6.665423 0.000000\n0.000000 0.032538 14.605290\nTa Nb Te I\n4 2 2 14\ndirect\n0.130605 0.130605 0.750541 Ta\n0.130592 0.738839 0.750639 Ta\n0.738839 0.130592 0.750639 Ta\n0.867992 0.867992 0.250860 Ta\n0.868562 0.263462 0.250081 Nb\n0.263462 0.868562 0.250081 Nb\n0.999796 0.999796 0.894847 Te\n0.999259 0.999259 0.393554 Te\n0.500882 0.500882 0.854844 I\n0.500652 0.997906 0.854893 I\n0.997906 0.500652 0.854893 I\n0.499487 0.499487 0.356807 I\n0.500702 0.002397 0.355708 I\n0.002397 0.500702 0.355708 I\n0.167156 0.167156 0.122268 I\n0.164868 0.665317 0.123233 I\n0.665317 0.164868 0.123233 I\n0.833125 0.833125 0.623182 I\n0.833257 0.334212 0.622922 I\n0.334212 0.833257 0.622922 I\n0.667415 0.667415 0.150135 I\n0.333517 0.333517 0.651011 I\n",
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{
"id": "mp-1224461",
"created_at": "2022-09-04T14:41:33.192070Z",
"structure_string": "H8 C4 Br4 Cl4\n1.0\n2.431301 6.335401 0.000000\n-2.431301 6.335401 0.000000\n0.000000 6.091686 15.465619\nH C Br Cl\n8 4 4 4\ndirect\n0.212914 0.441136 0.541226 H\n0.558864 0.787086 0.958774 H\n0.787086 0.558864 0.458774 H\n0.441136 0.212914 0.041226 H\n0.046814 0.505821 0.652752 H\n0.494179 0.953186 0.847248 H\n0.953186 0.494179 0.347248 H\n0.505821 0.046814 0.152752 H\n0.239568 0.346460 0.609139 C\n0.653540 0.760432 0.890861 C\n0.760432 0.653540 0.390861 C\n0.346460 0.239568 0.109139 C\n0.575682 0.244658 0.630052 Br\n0.755342 0.424318 0.869948 Br\n0.424318 0.755342 0.369948 Br\n0.244658 0.575682 0.130052 Br\n0.297220 0.034338 0.630170 Cl\n0.965662 0.702780 0.869830 Cl\n0.702780 0.965662 0.369830 Cl\n0.034338 0.297220 0.130170 Cl\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Br-C-Cl-H",
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"formula_full": "H8 C4 Br4 Cl4",
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"spacegroup": 15
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{
"id": "mp-1198429",
"created_at": "2022-09-04T14:41:33.203731Z",
"structure_string": "Na12 Mg6 B18 P12 H6 O76\n1.0\n5.933252 -10.276694 0.000000\n5.933252 10.276694 0.000000\n0.000000 0.000000 12.207213\nNa Mg B P H O\n12 6 18 12 6 76\ndirect\n0.287167 0.018185 0.822736 Na\n0.981815 0.268982 0.822736 Na\n0.731018 0.712833 0.822736 Na\n0.712833 0.981815 0.322736 Na\n0.018185 0.731018 0.322736 Na\n0.268982 0.287167 0.322736 Na\n0.666667 0.333333 0.176252 Na\n0.333333 0.666667 0.676252 Na\n0.333333 0.666667 0.163776 Na\n0.666667 0.333333 0.663776 Na\n0.000000 0.000000 0.078564 Na\n0.000000 0.000000 0.578564 Na\n0.499621 0.495665 0.077195 Mg\n0.504335 0.003956 0.077195 Mg\n0.996044 0.500379 0.077195 Mg\n0.500379 0.504335 0.577195 Mg\n0.495665 0.996044 0.577195 Mg\n0.003956 0.499621 0.577195 Mg\n0.296453 0.043681 0.225666 B\n0.956319 0.252772 0.225666 B\n0.747228 0.703547 0.225666 B\n0.703547 0.956319 0.725666 B\n0.043681 0.747228 0.725666 B\n0.252772 0.296453 0.725666 B\n0.407370 0.494574 0.829535 B\n0.505426 0.912796 0.829535 B\n0.087204 0.592630 0.829535 B\n0.592630 0.505426 0.329535 B\n0.494574 0.087204 0.329535 B\n0.912796 0.407370 0.329535 B\n0.039088 0.747632 0.927665 B\n0.252368 0.291456 0.927665 B\n0.708544 0.960912 0.927665 B\n0.960912 0.252368 0.427665 B\n0.747632 0.708544 0.427665 B\n0.291456 0.039088 0.427665 B\n0.803953 0.617774 0.037346 P\n0.382226 0.186179 0.037346 P\n0.813821 0.196047 0.037346 P\n0.196047 0.382226 0.537346 P\n0.617774 0.813821 0.537346 P\n0.186179 0.803953 0.537346 P\n0.188379 0.808042 0.112705 P\n0.191958 0.380338 0.112705 P\n0.619662 0.811621 0.112705 P\n0.811621 0.191958 0.612706 P\n0.808042 0.619662 0.612706 P\n0.380338 0.188379 0.612706 P\n0.337554 0.836839 0.907748 H\n0.163161 0.500715 0.907748 H\n0.499285 0.662446 0.907748 H\n0.662446 0.163161 0.407748 H\n0.836839 0.499285 0.407748 H\n0.500715 0.337554 0.407748 H\n0.834940 0.717953 0.134829 O\n0.282047 0.116986 0.134829 O\n0.883014 0.165060 0.134829 O\n0.165060 0.282047 0.634829 O\n0.717953 0.883014 0.634829 O\n0.116986 0.834940 0.634829 O\n0.669008 0.573107 0.990964 O\n0.426893 0.095901 0.990964 O\n0.904099 0.330992 0.990964 O\n0.330992 0.426893 0.490964 O\n0.573107 0.904099 0.490964 O\n0.095901 0.669008 0.490964 O\n0.899840 0.704364 0.943986 O\n0.295636 0.195476 0.943986 O\n0.804524 0.100160 0.943986 O\n0.100160 0.295636 0.443986 O\n0.704364 0.804524 0.443986 O\n0.195476 0.899840 0.443986 O\n0.202744 0.902246 0.208661 O\n0.097754 0.300498 0.208661 O\n0.699502 0.797256 0.208661 O\n0.797256 0.097754 0.708661 O\n0.902246 0.699502 0.708661 O\n0.300498 0.202744 0.708661 O\n0.830279 0.511231 0.075400 O\n0.488769 0.319048 0.075400 O\n0.680952 0.169721 0.075400 O\n0.169721 0.488769 0.575400 O\n0.511231 0.680952 0.575400 O\n0.319048 0.830279 0.575400 O\n0.105751 0.671790 0.161080 O\n0.328210 0.433961 0.161080 O\n0.566039 0.894249 0.161080 O\n0.894249 0.328210 0.661080 O\n0.671790 0.566039 0.661080 O\n0.433961 0.105751 0.661080 O\n0.320438 0.834007 0.069524 O\n0.165993 0.486431 0.069524 O\n0.513569 0.679562 0.069524 O\n0.679562 0.165993 0.569524 O\n0.834007 0.513569 0.569524 O\n0.486431 0.320438 0.569524 O\n0.629964 0.565406 0.228375 O\n0.434594 0.064557 0.228375 O\n0.935443 0.370036 0.228375 O\n0.370036 0.434594 0.728375 O\n0.565406 0.935443 0.728375 O\n0.064557 0.629964 0.728375 O\n0.084990 0.818458 0.826689 O\n0.181542 0.266532 0.826689 O\n0.733468 0.915010 0.826689 O\n0.915010 0.181542 0.326689 O\n0.818458 0.733468 0.326689 O\n0.266532 0.084990 0.326689 O\n0.368648 0.427375 0.927204 O\n0.572625 0.941272 0.927204 O\n0.058728 0.631352 0.927204 O\n0.631352 0.572625 0.427204 O\n0.427375 0.058728 0.427204 O\n0.941272 0.368648 0.427204 O\n0.371027 0.856627 0.831848 O\n0.143373 0.514399 0.831848 O\n0.485601 0.628973 0.831848 O\n0.628973 0.143373 0.331848 O\n0.856627 0.485601 0.331848 O\n0.514399 0.371027 0.331848 O\n0.113525 0.836412 0.019694 O\n0.163588 0.277113 0.019694 O\n0.722887 0.886475 0.019694 O\n0.886475 0.163588 0.519694 O\n0.836412 0.722887 0.519694 O\n0.277113 0.113525 0.519694 O\n0.333333 0.666667 0.364429 O\n0.666667 0.333333 0.864429 O\n0.000000 0.000000 0.289883 O\n0.000000 0.000000 0.789883 O\n",
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"elements": [
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],
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"density_atomic": 0.08732741701484774,
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"formula_full": "Na12 Mg6 B18 P12 H6 O76",
"formula_reduced": "Na6Mg3B9P6H3O38",
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"energy": -944.48627432,
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"spacegroup": 173
},
{
"id": "mp-1021292",
"created_at": "2022-09-04T14:41:32.970251Z",
"structure_string": "K2 Mg12 Cd2\n1.0\n5.367335 0.000000 0.000000\n0.000000 6.665950 0.000000\n0.000000 0.000000 11.697580\nK Mg Cd\n2 12 2\ndirect\n0.500000 0.000000 0.166845 K\n0.500000 0.500000 0.666845 K\n0.500000 0.246416 0.417208 Mg\n0.500000 0.753584 0.417208 Mg\n0.000000 0.739153 0.080562 Mg\n0.000000 0.260847 0.080562 Mg\n0.000000 0.000000 0.340429 Mg\n0.000000 0.500000 0.333220 Mg\n0.500000 0.746416 0.917208 Mg\n0.500000 0.253584 0.917208 Mg\n0.000000 0.239153 0.580562 Mg\n0.000000 0.760847 0.580562 Mg\n0.000000 0.500000 0.840429 Mg\n0.000000 0.000000 0.833220 Mg\n0.500000 0.500000 0.163962 Cd\n0.500000 0.000000 0.663962 Cd\n",
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"volume": 418.5205412001063,
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"formula_full": "K2 Mg12 Cd2",
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{
"id": "mp-1192169",
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"structure_string": "K2 Cd2 C6 O12\n1.0\n4.682658 5.634184 0.000000\n-4.682658 5.634184 0.000000\n0.000000 0.510694 7.303678\nK Cd C O\n2 2 6 12\ndirect\n0.102328 0.897672 0.750000 K\n0.897672 0.102328 0.250000 K\n0.500000 0.000000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.248336 0.383242 0.858346 C\n0.616758 0.751664 0.641654 C\n0.751664 0.616758 0.141654 C\n0.383242 0.248336 0.358346 C\n0.757354 0.242646 0.750000 C\n0.242646 0.757354 0.250000 C\n0.269118 0.210665 0.852494 O\n0.789335 0.730882 0.647506 O\n0.730882 0.789335 0.147506 O\n0.210665 0.269118 0.352494 O\n0.486414 0.843441 0.733121 O\n0.156559 0.513586 0.766879 O\n0.513586 0.156559 0.266879 O\n0.843441 0.486414 0.233121 O\n0.762312 0.133472 0.888608 O\n0.866528 0.237688 0.611392 O\n0.237688 0.866528 0.111392 O\n0.133472 0.762312 0.388608 O\n",
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{
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{
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"structure_string": "Y6 Al3 Si3 N3 O15\n1.0\n4.016690 -0.481899 0.177262\n-2.394023 4.593909 0.037415\n0.775865 0.668348 27.433370\nY Al Si N O\n6 3 3 3 15\ndirect\n0.060570 0.109095 0.353221 Y\n0.094497 0.989914 0.681161 Y\n0.119038 0.139685 0.012471 Y\n0.987061 0.937841 0.821399 Y\n0.027875 0.077765 0.146249 Y\n0.974252 0.059462 0.486606 Y\n0.683132 0.321121 0.246445 Al\n0.692821 0.386058 0.576228 Al\n0.746574 0.302956 0.907727 Al\n0.231788 0.611133 0.750892 Si\n0.261805 0.634312 0.081140 Si\n0.210994 0.612791 0.418567 Si\n0.461646 0.087592 0.535528 N\n0.367878 0.314476 0.876538 N\n0.135857 0.247345 0.750849 N\n0.423051 0.628656 0.135290 O\n0.510382 0.667427 0.028227 O\n0.455340 0.648338 0.364785 O\n0.476743 0.838022 0.699203 O\n0.379278 0.601487 0.471764 O\n0.390105 0.794139 0.802742 O\n0.630080 0.203265 0.305920 O\n0.545974 0.149030 0.192736 O\n0.645977 0.446610 0.636210 O\n0.700508 0.220393 0.969583 O\n0.089544 0.860544 0.418425 O\n0.138474 0.882379 0.080336 O\n0.828499 0.619502 0.749840 O\n0.894223 0.261538 0.081508 O\n0.842034 0.241123 0.418412 O\n",
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},
{
"id": "mp-1027512",
"created_at": "2022-09-04T14:41:32.997880Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.673103 -2.897900 0.000000\n1.673103 2.897900 0.000000\n0.000000 0.000000 39.786158\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666667 0.333333 0.421646 Te\n0.666667 0.333333 0.517564 Te\n0.333333 0.666667 0.093895 Mo\n0.666667 0.333333 0.280644 Mo\n0.666667 0.333333 0.658767 Mo\n0.333333 0.666667 0.469560 W\n0.333333 0.666667 0.322558 Se\n0.333333 0.666667 0.700629 Se\n0.333333 0.666667 0.238810 Se\n0.333333 0.666667 0.616870 Se\n0.666667 0.333333 0.055787 S\n0.666667 0.333333 0.132017 S\n",
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