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{
"id": "mp-1105928",
"created_at": "2022-09-04T14:46:07.364541Z",
"structure_string": "Cs2 Hg3 H2 I8 O1\n1.0\n-7.414512 0.000000 2.420408\n-0.002852 0.000000 8.091702\n-3.707256 11.340159 1.210204\nCs Hg H I O\n2 3 2 8 1\ndirect\n0.302683 0.710538 0.248561 Cs\n0.551244 0.710538 0.751439 Cs\n0.875122 0.341650 0.388829 Hg\n0.263951 0.341650 0.611171 Hg\n0.180486 0.267848 0.000000 Hg\n0.727712 0.492379 0.000000 H\n0.587797 0.393604 0.000000 H\n0.065150 0.625380 0.000000 I\n0.266891 0.210008 0.390097 I\n0.656988 0.210008 0.609903 I\n0.728647 0.698902 0.389838 I\n0.118485 0.698902 0.610162 I\n0.881927 0.156224 0.197095 I\n0.079021 0.156224 0.802905 I\n0.526788 0.042441 0.000000 I\n0.597568 0.511225 0.000000 O\n",
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{
"id": "mp-651051",
"created_at": "2022-09-04T14:46:07.370274Z",
"structure_string": "Te8 W12 C60 O60\n1.0\n11.022666 0.000000 0.000000\n0.000000 11.022666 0.000000\n0.000000 0.000000 21.566236\nTe W C O\n8 12 60 60\ndirect\n0.036204 0.118053 0.782283 Te\n0.536204 0.381947 0.967717 Te\n0.118053 0.036204 0.217717 Te\n0.963796 0.881947 0.282283 Te\n0.881947 0.963796 0.717717 Te\n0.381947 0.536204 0.032283 Te\n0.463796 0.618053 0.467717 Te\n0.618053 0.463796 0.532283 Te\n0.813423 0.779838 0.802474 W\n0.720162 0.313423 0.052474 W\n0.779838 0.813423 0.197526 W\n0.279838 0.686577 0.552474 W\n0.211506 0.788494 0.250000 W\n0.686577 0.279838 0.447526 W\n0.711506 0.711506 0.500000 W\n0.220162 0.186577 0.697526 W\n0.186577 0.220162 0.302474 W\n0.788494 0.211506 0.750000 W\n0.288494 0.288494 0.000000 W\n0.313423 0.720162 0.947526 W\n0.724709 0.149812 0.835057 C\n0.843518 0.843518 0.500000 C\n0.112338 0.648424 0.292293 C\n0.165430 0.714087 0.477731 C\n0.268721 0.860738 0.891052 C\n0.275291 0.850188 0.335057 C\n0.231279 0.360738 0.358948 C\n0.149812 0.724709 0.164943 C\n0.661642 0.133821 0.052076 C\n0.860738 0.268721 0.108948 C\n0.148424 0.387662 0.042293 C\n0.768721 0.639262 0.858948 C\n0.224709 0.350188 0.914943 C\n0.133821 0.661642 0.947924 C\n0.214087 0.334570 0.227731 C\n0.156482 0.156482 0.000000 C\n0.725357 0.994436 0.200345 C\n0.351576 0.887662 0.207707 C\n0.145576 0.118048 0.381581 C\n0.360738 0.231279 0.641052 C\n0.343518 0.656482 0.250000 C\n0.354424 0.618048 0.868419 C\n0.665430 0.785913 0.272269 C\n0.618048 0.354424 0.131581 C\n0.866179 0.338358 0.447924 C\n0.612338 0.851576 0.457707 C\n0.387662 0.148424 0.957707 C\n0.854424 0.881952 0.881581 C\n0.494436 0.774643 0.950345 C\n0.656482 0.343518 0.750000 C\n0.338358 0.866179 0.552076 C\n0.285913 0.834570 0.022269 C\n0.851576 0.612338 0.542293 C\n0.881952 0.854424 0.118419 C\n0.366179 0.161642 0.302076 C\n0.645576 0.381952 0.368419 C\n0.350188 0.224709 0.085057 C\n0.648424 0.112338 0.707707 C\n0.994436 0.725357 0.799655 C\n0.334570 0.214087 0.772269 C\n0.639262 0.768721 0.141052 C\n0.850188 0.275291 0.664943 C\n0.775291 0.649812 0.414943 C\n0.161642 0.366179 0.697924 C\n0.505564 0.225357 0.450345 C\n0.785913 0.665430 0.727731 C\n0.274643 0.005564 0.700345 C\n0.774643 0.494436 0.049655 C\n0.005564 0.274643 0.299655 C\n0.714087 0.165430 0.522269 C\n0.633821 0.838358 0.802076 C\n0.731279 0.139262 0.391052 C\n0.649812 0.775291 0.585057 C\n0.225357 0.505564 0.549655 C\n0.887662 0.351576 0.792293 C\n0.139262 0.731279 0.608948 C\n0.834570 0.285913 0.977731 C\n0.118048 0.145576 0.618419 C\n0.838358 0.633821 0.197924 C\n0.381952 0.645576 0.631581 C\n0.185079 0.381501 0.867822 O\n0.618599 0.434317 0.323795 O\n0.618499 0.814921 0.632178 O\n0.871129 0.533495 0.197469 O\n0.437322 0.066326 0.935951 O\n0.057726 0.756498 0.641151 O\n0.933674 0.562678 0.564049 O\n0.942274 0.243502 0.141151 O\n0.743502 0.557726 0.891151 O\n0.305390 0.904805 0.702702 O\n0.881501 0.314921 0.617822 O\n0.033495 0.628871 0.947469 O\n0.934317 0.881401 0.073795 O\n0.565683 0.381401 0.176205 O\n0.118599 0.065683 0.426205 O\n0.095195 0.694610 0.797298 O\n0.224015 0.405187 0.187683 O\n0.594813 0.775985 0.312317 O\n0.256498 0.442274 0.391151 O\n0.062678 0.566326 0.314049 O\n0.275985 0.905187 0.062317 O\n0.562678 0.933674 0.435951 O\n0.966505 0.371129 0.447469 O\n0.371129 0.966505 0.552531 O\n0.314921 0.881501 0.382178 O\n0.628871 0.033495 0.052531 O\n0.566326 0.062678 0.685951 O\n0.417780 0.582220 0.250000 O\n0.685079 0.118499 0.882178 O\n0.814921 0.618499 0.367822 O\n0.405187 0.224015 0.812317 O\n0.724015 0.094813 0.562317 O\n0.582220 0.417780 0.750000 O\n0.118499 0.685079 0.117822 O\n0.881401 0.934317 0.926205 O\n0.917780 0.917780 0.500000 O\n0.904805 0.305390 0.297298 O\n0.065683 0.118599 0.573795 O\n0.381501 0.185079 0.132178 O\n0.905187 0.275985 0.937683 O\n0.404805 0.194610 0.452702 O\n0.066326 0.437322 0.064049 O\n0.775985 0.594813 0.687683 O\n0.694610 0.095195 0.202702 O\n0.466505 0.128871 0.302531 O\n0.595195 0.805390 0.952702 O\n0.937322 0.433674 0.814049 O\n0.243502 0.942274 0.858849 O\n0.128871 0.466505 0.697469 O\n0.194610 0.404805 0.547298 O\n0.094813 0.724015 0.437683 O\n0.082220 0.082220 0.000000 O\n0.756498 0.057726 0.358849 O\n0.533495 0.871129 0.802531 O\n0.442274 0.256498 0.608849 O\n0.557726 0.743502 0.108849 O\n0.381401 0.565683 0.823795 O\n0.805390 0.595195 0.047298 O\n0.433674 0.937322 0.185951 O\n0.434317 0.618599 0.676205 O\n",
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"elements": [
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"W",
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],
"chemical_system": "C-O-Te-W",
"density": 3.1100009196702234,
"density_atomic": 0.05342941096895267,
"volume": 2620.2796823149088,
"volume_molar": 11.271209341048902,
"formula_full": "Te8 W12 C60 O60",
"formula_reduced": "Te2W3(CO)15",
"formula_anonymous": "A2B3C15D15",
"energy": -1133.82274749,
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"spacegroup": 92
},
{
"id": "mp-1016840",
"created_at": "2022-09-04T14:46:07.375935Z",
"structure_string": "Hg1 Os1 O3\n1.0\n3.954635 0.000000 0.000000\n0.000000 3.954635 0.000000\n0.000000 0.000000 3.954635\nHg Os O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"density": 11.781877746005883,
"density_atomic": 0.08084455729967273,
"volume": 61.847082438291004,
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"formula_full": "Hg1 Os1 O3",
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"spacegroup": 221
},
{
"id": "mp-22897",
"created_at": "2022-09-04T14:46:07.429075Z",
"structure_string": "Hg2 Cl2\n1.0\n-2.373122 2.373122 5.562252\n2.373122 -2.373122 5.562252\n2.373122 2.373122 -5.562252\nHg Cl\n2 2\ndirect\n0.882746 0.882746 0.000000 Hg\n0.117254 0.117254 0.000000 Hg\n0.663199 0.663199 0.000000 Cl\n0.336801 0.336801 0.000000 Cl\n",
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{
"id": "mp-1235811",
"created_at": "2022-09-04T14:46:07.543306Z",
"structure_string": "Li1 Pu2 Te1 O2\n1.0\n4.011480 0.000000 0.000000\n0.000000 4.011480 0.000000\n-2.005740 -2.005740 7.988373\nLi Pu Te O\n1 2 1 2\ndirect\n0.500000 0.500000 0.000000 Li\n0.319962 0.319962 0.639922 Pu\n0.680038 0.680038 0.360078 Pu\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n",
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{
"id": "mp-1222871",
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"structure_string": "La1 Ni4 Pt1\n1.0\n2.463211 -4.558232 0.000000\n2.463211 4.558232 0.000000\n0.000000 0.000000 4.036043\nLa Ni Pt\n1 4 1\ndirect\n0.500000 0.500000 0.000000 La\n0.182962 0.817038 0.000000 Ni\n0.817038 0.182962 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.500000 Pt\n",
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{
"id": "mp-1213677",
"created_at": "2022-09-04T14:46:07.404444Z",
"structure_string": "Cs4 La24 Fe4 I40\n1.0\n-0.000010 -14.073329 -0.000105\n-15.722755 -0.000019 -0.001133\n-0.001040 -0.000068 -14.447383\nCs La Fe I\n4 24 4 40\ndirect\n0.750029 0.582159 0.513216 Cs\n0.249999 0.417956 0.486696 Cs\n0.249991 0.917806 0.013134 Cs\n0.749988 0.082085 0.986792 Cs\n0.750045 0.993534 0.605156 La\n0.250039 0.006225 0.394930 La\n0.249971 0.506506 0.104826 La\n0.749939 0.493481 0.895107 La\n0.749978 0.768189 0.103263 La\n0.249963 0.231941 0.896811 La\n0.250021 0.731515 0.603214 La\n0.750060 0.268593 0.396703 La\n0.392973 0.942833 0.618535 La\n0.606978 0.056999 0.381356 La\n0.606908 0.556894 0.118568 La\n0.893084 0.057027 0.381347 La\n0.392930 0.443188 0.881539 La\n0.107037 0.942810 0.618570 La\n0.107072 0.443163 0.881552 La\n0.892994 0.556949 0.118561 La\n0.892746 0.704385 0.883107 La\n0.107294 0.295832 0.116820 La\n0.107369 0.795367 0.382939 La\n0.392641 0.295778 0.116857 La\n0.892827 0.204622 0.617173 La\n0.607186 0.704321 0.883084 La\n0.607232 0.204586 0.617154 La\n0.392696 0.795344 0.382934 La\n0.749854 0.628969 0.999140 Fe\n0.249909 0.371347 0.000977 Fe\n0.250063 0.870873 0.499042 Fe\n0.750102 0.129006 0.501140 Fe\n0.924864 0.537003 0.751817 I\n0.075093 0.463081 0.248186 I\n0.075148 0.962696 0.251428 I\n0.424904 0.463067 0.248207 I\n0.924900 0.037165 0.748544 I\n0.575114 0.536979 0.751755 I\n0.575106 0.037150 0.748533 I\n0.424890 0.962707 0.251415 I\n0.916645 0.874436 0.498922 I\n0.083409 0.125383 0.501049 I\n0.083253 0.625360 0.999095 I\n0.416632 0.125394 0.501034 I\n0.916677 0.374750 0.000972 I\n0.583356 0.874445 0.498921 I\n0.583301 0.374726 0.000992 I\n0.416678 0.625367 0.999088 I\n0.750000 0.962999 0.235656 I\n0.249997 0.036887 0.764315 I\n0.250005 0.537035 0.735825 I\n0.749978 0.463059 0.264118 I\n0.750005 0.782476 0.724809 I\n0.249973 0.217506 0.275114 I\n0.250005 0.717074 0.224497 I\n0.750005 0.282893 0.775475 I\n0.409088 0.787210 0.763685 I\n0.590934 0.212723 0.236235 I\n0.590828 0.712427 0.263537 I\n0.909120 0.212784 0.236232 I\n0.409202 0.287602 0.736519 I\n0.090905 0.787197 0.763708 I\n0.090824 0.287620 0.736500 I\n0.909183 0.712419 0.263521 I\n0.917850 0.877248 0.999529 I\n0.082183 0.122777 0.000493 I\n0.082070 0.622405 0.499487 I\n0.417846 0.122771 0.000505 I\n0.917897 0.377632 0.500507 I\n0.582147 0.877275 0.999544 I\n0.582155 0.377599 0.500512 I\n0.417910 0.622392 0.499475 I\n",
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"formula_full": "Cs4 La24 Fe4 I40",
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{
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"structure_string": "Sn4 S4\n1.0\n4.023972 0.000000 0.000000\n0.000000 4.442511 0.000000\n0.000000 0.000000 11.432652\nSn S\n4 4\ndirect\n0.250000 0.373976 0.621238 Sn\n0.750000 0.626024 0.378762 Sn\n0.750000 0.873976 0.878762 Sn\n0.250000 0.126024 0.121238 Sn\n0.250000 0.019867 0.349830 S\n0.750000 0.980133 0.650170 S\n0.750000 0.519867 0.150170 S\n0.250000 0.480133 0.849830 S\n",
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"formula_full": "Sn4 S4",
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