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{
"id": "mp-997099",
"created_at": "2022-09-04T14:48:06.858241Z",
"structure_string": "Pd2 Au2 O4\n1.0\n1.636110 -2.833826 0.000000\n1.636110 2.833826 0.000000\n0.000000 0.000000 12.188400\nPd Au O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.666667 0.333333 0.750000 Au\n0.333333 0.666667 0.250000 Au\n0.666667 0.333333 0.918880 O\n0.333333 0.666667 0.081120 O\n0.666667 0.333333 0.581120 O\n0.333333 0.666667 0.418880 O\n",
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"elements": [
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{
"id": "mp-759465",
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"structure_string": "Mn12 O2 F22\n1.0\n4.967070 0.000000 0.000000\n0.000000 5.883266 0.000000\n0.000000 0.111467 16.217665\nMn O F\n12 2 22\ndirect\n0.015113 0.085038 0.243196 Mn\n0.016392 0.396779 0.082081 Mn\n0.978702 0.059676 0.912758 Mn\n0.003268 0.078451 0.585426 Mn\n0.999429 0.417002 0.416349 Mn\n0.997130 0.420581 0.752204 Mn\n0.503268 0.921549 0.414574 Mn\n0.515113 0.914962 0.756804 Mn\n0.478702 0.940324 0.087242 Mn\n0.516392 0.603221 0.917919 Mn\n0.497130 0.579419 0.247796 Mn\n0.499429 0.582998 0.583651 Mn\n0.212325 0.164930 0.133035 O\n0.712325 0.835070 0.866965 O\n0.231455 0.142970 0.474435 F\n0.212767 0.133813 0.808320 F\n0.247815 0.377839 0.969805 F\n0.235449 0.354776 0.308060 F\n0.225703 0.358870 0.641688 F\n0.279110 0.856536 0.974498 F\n0.256724 0.643081 0.136061 F\n0.268109 0.854118 0.304851 F\n0.268680 0.647147 0.473973 F\n0.278919 0.859391 0.646178 F\n0.272911 0.631343 0.812534 F\n0.747815 0.622161 0.030195 F\n0.712767 0.866187 0.191680 F\n0.725703 0.641130 0.358312 F\n0.735449 0.645224 0.691940 F\n0.731455 0.857030 0.525565 F\n0.779110 0.143464 0.025502 F\n0.778919 0.140609 0.353822 F\n0.772911 0.368657 0.187466 F\n0.756724 0.356919 0.863939 F\n0.768109 0.145882 0.695149 F\n0.768680 0.352853 0.526027 F\n",
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"elements": [
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"O",
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"density": 3.886509926058988,
"density_atomic": 0.0759618285554363,
"volume": 473.9222407439481,
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"formula_full": "Mn12 O2 F22",
"formula_reduced": "Mn6OF11",
"formula_anonymous": "AB6C11",
"energy": -263.81208253,
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"spacegroup": 4
},
{
"id": "mp-752901",
"created_at": "2022-09-04T14:48:07.362036Z",
"structure_string": "Li6 V4 F16\n1.0\n5.443925 0.000000 0.000000\n0.000000 6.124028 0.000000\n0.000000 0.700362 9.468723\nLi V F\n6 4 16\ndirect\n0.520778 0.875068 0.723617 Li\n0.979222 0.875068 0.223617 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.020778 0.124932 0.776383 Li\n0.479222 0.124932 0.276383 Li\n0.010693 0.626319 0.627796 V\n0.489307 0.626319 0.127796 V\n0.510693 0.373681 0.872204 V\n0.989307 0.373681 0.372204 V\n0.862402 0.899312 0.690896 F\n0.637598 0.899312 0.190896 F\n0.338718 0.760874 0.575364 F\n0.652708 0.666068 0.931745 F\n0.161282 0.760874 0.075364 F\n0.847292 0.666068 0.431745 F\n0.181079 0.542514 0.816857 F\n0.318921 0.542514 0.316857 F\n0.681079 0.457486 0.683143 F\n0.818921 0.457486 0.183143 F\n0.152708 0.333932 0.568255 F\n0.838718 0.239126 0.924636 F\n0.347292 0.333932 0.068255 F\n0.661282 0.239126 0.424636 F\n0.362402 0.100688 0.809104 F\n0.137598 0.100688 0.309104 F\n",
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"V",
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"chemical_system": "F-Li-V",
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"formula_full": "Li6 V4 F16",
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"spacegroup": 14
},
{
"id": "mp-625365",
"created_at": "2022-09-04T14:48:06.730116Z",
"structure_string": "H12 N8 O18\n1.0\n13.719436 0.000000 0.000000\n0.000000 4.538504 0.000000\n0.000000 0.399604 6.932063\nH N O\n12 8 18\ndirect\n0.958544 0.653229 0.177417 H\n0.458544 0.346771 0.822583 H\n0.020890 0.190673 0.498500 H\n0.927515 0.562366 0.632537 H\n0.427515 0.437634 0.367463 H\n0.520890 0.809327 0.501500 H\n0.555872 0.913144 0.121193 H\n0.055872 0.086856 0.878807 H\n0.135275 0.096255 0.306026 H\n0.862471 0.229551 0.083409 H\n0.362471 0.770449 0.916591 H\n0.635275 0.903745 0.693974 H\n0.489035 0.835429 0.072463 N\n0.989035 0.164571 0.927537 N\n0.979094 0.807968 0.420548 N\n0.479094 0.192032 0.579452 N\n0.271681 0.127435 0.242111 N\n0.744077 0.369253 0.208771 N\n0.244077 0.630747 0.791229 N\n0.771681 0.872565 0.757889 N\n0.017658 0.710604 0.246249 O\n0.517658 0.289396 0.753751 O\n0.055016 0.999395 0.479087 O\n0.987288 0.549455 0.554984 O\n0.487288 0.450545 0.445016 O\n0.555016 0.000605 0.520913 O\n0.286063 0.901471 0.342216 O\n0.717697 0.547523 0.321608 O\n0.217697 0.452477 0.678392 O\n0.786063 0.098529 0.657784 O\n0.333568 0.287301 0.158638 O\n0.696505 0.214816 0.105355 O\n0.196505 0.785184 0.894645 O\n0.833568 0.712699 0.841362 O\n0.177750 0.223642 0.213610 O\n0.847603 0.338257 0.200123 O\n0.347603 0.661743 0.799877 O\n0.677750 0.776358 0.786390 O\n",
"nsites": 38,
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"elements": [
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"N",
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],
"chemical_system": "H-N-O",
"density": 1.5855515238658333,
"density_atomic": 0.0880383946966479,
"volume": 431.62986025512873,
"volume_molar": 6.84035730177767,
"formula_full": "H12 N8 O18",
"formula_reduced": "H6N4O9",
"formula_anonymous": "A4B6C9",
"energy": -216.61429793,
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"spacegroup": 4
},
{
"id": "mp-29044",
"created_at": "2022-09-04T14:48:06.736030Z",
"structure_string": "Cd32 Sb16 I24\n1.0\n13.897135 0.000000 0.000000\n0.000000 13.897135 0.000000\n0.000000 0.000000 13.897135\nCd Sb I\n32 16 24\ndirect\n0.031516 0.017989 0.254498 Cd\n0.254498 0.031516 0.017989 Cd\n0.017989 0.254498 0.031516 Cd\n0.482011 0.745502 0.531516 Cd\n0.754498 0.468484 0.982011 Cd\n0.982011 0.754498 0.468484 Cd\n0.245502 0.968484 0.517989 Cd\n0.745502 0.531516 0.482011 Cd\n0.517989 0.245502 0.968484 Cd\n0.531516 0.482011 0.745502 Cd\n0.968484 0.517989 0.245502 Cd\n0.468484 0.982011 0.754498 Cd\n0.968484 0.982011 0.745502 Cd\n0.745502 0.968484 0.982011 Cd\n0.982011 0.745502 0.968484 Cd\n0.517989 0.254498 0.468484 Cd\n0.245502 0.531516 0.017989 Cd\n0.017989 0.245502 0.531516 Cd\n0.754498 0.031516 0.482011 Cd\n0.254498 0.468484 0.517989 Cd\n0.482011 0.754498 0.031516 Cd\n0.468484 0.517989 0.254498 Cd\n0.031516 0.482011 0.754498 Cd\n0.531516 0.017989 0.245502 Cd\n0.778167 0.221833 0.721833 Cd\n0.721833 0.778167 0.221833 Cd\n0.221833 0.721833 0.778167 Cd\n0.278167 0.278167 0.278167 Cd\n0.221833 0.778167 0.278167 Cd\n0.278167 0.221833 0.778167 Cd\n0.778167 0.278167 0.221833 Cd\n0.721833 0.721833 0.721833 Cd\n0.893697 0.106303 0.606303 Sb\n0.606303 0.893697 0.106303 Sb\n0.106303 0.606303 0.893697 Sb\n0.393697 0.393697 0.393697 Sb\n0.106303 0.893697 0.393697 Sb\n0.393697 0.106303 0.893697 Sb\n0.893697 0.393697 0.106303 Sb\n0.606303 0.606303 0.606303 Sb\n0.558814 0.058814 0.441186 Sb\n0.441186 0.558814 0.058814 Sb\n0.058814 0.441186 0.558814 Sb\n0.941186 0.941186 0.941186 Sb\n0.441186 0.941186 0.558814 Sb\n0.558814 0.441186 0.941186 Sb\n0.941186 0.558814 0.441186 Sb\n0.058814 0.058814 0.058814 Sb\n0.232994 0.180714 0.571551 I\n0.571551 0.232994 0.180714 I\n0.180714 0.571551 0.232994 I\n0.319286 0.428449 0.732994 I\n0.071551 0.267006 0.819286 I\n0.819286 0.071551 0.267006 I\n0.928449 0.767006 0.680714 I\n0.428449 0.732994 0.319286 I\n0.680714 0.928449 0.767006 I\n0.732994 0.319286 0.428449 I\n0.767006 0.680714 0.928449 I\n0.267006 0.819286 0.071551 I\n0.767006 0.819286 0.428449 I\n0.428449 0.767006 0.819286 I\n0.819286 0.428449 0.767006 I\n0.680714 0.571551 0.267006 I\n0.928449 0.732994 0.180714 I\n0.180714 0.928449 0.732994 I\n0.071551 0.232994 0.319286 I\n0.571551 0.267006 0.680714 I\n0.319286 0.071551 0.232994 I\n0.267006 0.680714 0.571551 I\n0.232994 0.319286 0.071551 I\n0.732994 0.180714 0.928449 I\n",
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"formula_full": "Cd32 Sb16 I24",
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"spacegroup": 205
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{
"id": "mp-759017",
"created_at": "2022-09-04T14:48:06.741210Z",
"structure_string": "Li2 Mn2 P8 O24\n1.0\n3.611655 8.438083 0.000000\n-3.611655 8.438083 0.000000\n0.000000 6.288790 8.288592\nLi Mn P O\n2 2 8 24\ndirect\n0.646261 0.353739 0.250000 Li\n0.353739 0.646261 0.750000 Li\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.443677 0.293561 0.100552 P\n0.034465 0.658178 0.207767 P\n0.341822 0.965535 0.292233 P\n0.706439 0.556323 0.399448 P\n0.293561 0.443677 0.600552 P\n0.658178 0.034465 0.707767 P\n0.965535 0.341822 0.792233 P\n0.556323 0.706439 0.899448 P\n0.998806 0.760032 0.041573 O\n0.634967 0.166813 0.151683 O\n0.376163 0.141115 0.145658 O\n0.241116 0.430256 0.229715 O\n0.566031 0.574863 0.066432 O\n0.569744 0.758884 0.270285 O\n0.858885 0.623837 0.354342 O\n0.185748 0.960732 0.280765 O\n0.833187 0.365033 0.348317 O\n0.039268 0.814252 0.219235 O\n0.239968 0.001194 0.458427 O\n0.425137 0.433969 0.433568 O\n0.574863 0.566031 0.566432 O\n0.760032 0.998806 0.541573 O\n0.960732 0.185748 0.780765 O\n0.166813 0.634967 0.651683 O\n0.814252 0.039268 0.719235 O\n0.141115 0.376163 0.645658 O\n0.430256 0.241116 0.729715 O\n0.433969 0.425137 0.933568 O\n0.758884 0.569744 0.770285 O\n0.623837 0.858885 0.854342 O\n0.365033 0.833187 0.848317 O\n0.001194 0.239968 0.958427 O\n",
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"formula_full": "Li2 Mn2 P8 O24",
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{
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"structure_string": "Ce2 Y6\n1.0\n3.598601 -6.232959 0.000000\n3.598601 6.232959 0.000000\n0.000000 0.000000 5.703369\nCe Y\n2 6\ndirect\n0.333333 0.666667 0.750000 Ce\n0.666667 0.333333 0.250000 Ce\n0.166338 0.332675 0.250000 Y\n0.667325 0.833662 0.250000 Y\n0.166338 0.833662 0.250000 Y\n0.833662 0.667325 0.750000 Y\n0.332675 0.166338 0.750000 Y\n0.833662 0.166338 0.750000 Y\n",
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{
"id": "mp-1189621",
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"structure_string": "U4 Sn4 Pd8\n1.0\n0.000000 0.000000 -8.097260\n0.000000 -5.128730 0.000000\n-7.723415 0.000000 0.000000\nU Sn Pd\n4 4 8\ndirect\n0.773627 0.750000 0.124578 U\n0.726373 0.750000 0.624578 U\n0.226373 0.250000 0.875422 U\n0.273627 0.250000 0.375422 U\n0.164989 0.750000 0.120876 Sn\n0.335011 0.750000 0.620876 Sn\n0.835011 0.250000 0.879124 Sn\n0.664989 0.250000 0.379124 Sn\n0.031995 0.750000 0.436529 Pd\n0.468005 0.750000 0.936529 Pd\n0.968005 0.250000 0.563471 Pd\n0.531995 0.250000 0.063471 Pd\n0.461079 0.750000 0.295905 Pd\n0.038921 0.750000 0.795905 Pd\n0.538921 0.250000 0.704095 Pd\n0.961079 0.250000 0.204095 Pd\n",
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{
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{
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"structure_string": "Te4 H24 S4 N8 O40\n1.0\n6.754700 0.000000 0.000000\n0.000000 11.724685 0.000000\n0.000000 4.053479 13.636223\nTe H S N O\n4 24 4 8 40\ndirect\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.007164 0.663241 0.582373 H\n0.992836 0.336759 0.417627 H\n0.507164 0.836759 0.417627 H\n0.492836 0.163241 0.582373 H\n0.763008 0.908717 0.136223 H\n0.236992 0.091283 0.863777 H\n0.263008 0.591283 0.863777 H\n0.736992 0.408717 0.136223 H\n0.315701 0.909958 0.070046 H\n0.684299 0.090042 0.929954 H\n0.815701 0.590042 0.929954 H\n0.184299 0.409958 0.070046 H\n0.792899 0.628772 0.368262 H\n0.207101 0.371228 0.631738 H\n0.292899 0.871228 0.631738 H\n0.707101 0.128772 0.368262 H\n0.441149 0.640429 0.100194 H\n0.558851 0.359571 0.899806 H\n0.941149 0.859571 0.899806 H\n0.058851 0.140429 0.100194 H\n0.748972 0.865684 0.603615 H\n0.251028 0.134316 0.396385 H\n0.248972 0.634316 0.396385 H\n0.751028 0.365684 0.603615 H\n0.492939 0.765818 0.248726 S\n0.507061 0.234182 0.751274 S\n0.992939 0.734182 0.751274 S\n0.007061 0.265818 0.248726 S\n0.972395 0.658188 0.146275 N\n0.027605 0.341812 0.853725 N\n0.472395 0.841812 0.853725 N\n0.527605 0.158188 0.146275 N\n0.498751 0.405765 0.351618 N\n0.501249 0.594235 0.648382 N\n0.998751 0.094235 0.648382 N\n0.001249 0.905765 0.351618 N\n0.417090 0.857102 0.466429 O\n0.582910 0.142898 0.533571 O\n0.917090 0.642898 0.533571 O\n0.082910 0.357102 0.466429 O\n0.731912 0.600321 0.984015 O\n0.268088 0.399679 0.015985 O\n0.231912 0.899679 0.015985 O\n0.768088 0.100321 0.984015 O\n0.781396 0.758273 0.720748 O\n0.218604 0.241727 0.279252 O\n0.281396 0.741727 0.279252 O\n0.718604 0.258273 0.720748 O\n0.895446 0.567603 0.369313 O\n0.104554 0.432397 0.630687 O\n0.395446 0.932397 0.630687 O\n0.604554 0.067603 0.369313 O\n0.618188 0.764293 0.334014 O\n0.381812 0.235707 0.665986 O\n0.118188 0.735707 0.665986 O\n0.881812 0.264293 0.334014 O\n0.911117 0.908971 0.131659 O\n0.088883 0.091029 0.868341 O\n0.411117 0.591029 0.868341 O\n0.588883 0.408971 0.131659 O\n0.761090 0.932131 0.541233 O\n0.238910 0.067869 0.458767 O\n0.261090 0.567869 0.458767 O\n0.738910 0.432131 0.541233 O\n0.510261 0.879076 0.170139 O\n0.489739 0.120924 0.829861 O\n0.010261 0.620924 0.829861 O\n0.989739 0.379076 0.170139 O\n0.548979 0.664661 0.208952 O\n0.451021 0.335339 0.791048 O\n0.048979 0.835339 0.791048 O\n0.951021 0.164661 0.208952 O\n0.355277 0.606613 0.057715 O\n0.644723 0.393387 0.942285 O\n0.855277 0.893387 0.942285 O\n0.144723 0.106613 0.057715 O\n",
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}