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{
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{
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"structure_string": "In4 Fe2 Sb2 O14\n1.0\n-3.603473 3.633858 5.094820\n3.603473 -3.633858 5.094820\n3.603473 3.633858 -5.094820\nIn Fe Sb O\n4 2 2 14\ndirect\n0.000000 0.000000 0.500000 In\n0.000000 0.500000 0.000000 In\n0.000000 0.000000 0.000000 In\n0.500000 0.000000 0.500000 In\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sb\n0.000000 0.500000 0.500000 Sb\n0.117310 0.867310 0.250000 O\n0.882690 0.132690 0.750000 O\n0.826603 0.576603 0.250000 O\n0.398326 0.148326 0.250000 O\n0.838545 0.166689 0.262150 O\n0.404539 0.576395 0.237850 O\n0.838545 0.576395 0.671856 O\n0.404539 0.166689 0.828144 O\n0.173397 0.423397 0.750000 O\n0.601674 0.851674 0.750000 O\n0.161455 0.833311 0.737850 O\n0.595461 0.423605 0.762150 O\n0.161455 0.423605 0.328144 O\n0.595461 0.833311 0.171856 O\n",
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"formula_full": "In4 Fe2 Sb2 O14",
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},
{
"id": "mp-758735",
"created_at": "2022-09-04T14:44:14.190093Z",
"structure_string": "Fe8 O10 F6\n1.0\n4.743510 0.000000 0.000000\n0.024781 6.060351 0.000000\n0.689687 0.030828 9.448771\nFe O F\n8 10 6\ndirect\n0.001930 0.999996 0.995591 Fe\n0.975886 0.501101 0.008770 Fe\n0.018830 0.992188 0.504931 Fe\n0.007398 0.507225 0.508877 Fe\n0.553657 0.240093 0.763691 Fe\n0.486450 0.757606 0.729301 Fe\n0.502188 0.250430 0.254266 Fe\n0.455911 0.752657 0.233238 Fe\n0.199349 0.748018 0.591705 O\n0.167816 0.752425 0.089660 O\n0.306543 0.000279 0.847959 O\n0.307789 0.008088 0.344858 O\n0.302166 0.492758 0.346688 O\n0.709108 0.001522 0.649300 O\n0.697808 0.496162 0.655743 O\n0.688907 0.005410 0.150731 O\n0.679119 0.496342 0.156800 O\n0.822242 0.248623 0.910951 O\n0.199968 0.250349 0.598373 F\n0.196165 0.254103 0.098740 F\n0.300185 0.499112 0.851261 F\n0.812141 0.750827 0.402208 F\n0.793161 0.744573 0.899521 F\n0.815287 0.250117 0.406839 F\n",
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{
"id": "mp-755834",
"created_at": "2022-09-04T14:44:14.190100Z",
"structure_string": "Ag2 Sn2 O6\n1.0\n3.780078 -5.416733 0.000000\n3.780078 5.416733 0.000000\n0.000000 0.000000 3.286703\nAg Sn O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.000000 Ag\n0.000000 0.500000 0.500000 Sn\n0.500000 0.000000 0.500000 Sn\n0.672534 0.932541 0.000000 O\n0.932541 0.672534 0.000000 O\n0.326566 0.673434 0.500000 O\n0.673434 0.326566 0.500000 O\n0.067459 0.327466 0.000000 O\n0.327466 0.067459 0.000000 O\n",
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"volume": 134.59491336386625,
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"formula_full": "Ag2 Sn2 O6",
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"formula_anonymous": "ABC3",
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"spacegroup": 65
},
{
"id": "mp-227",
"created_at": "2022-09-04T14:44:14.193243Z",
"structure_string": "Sm1 Cu5\n1.0\n2.539926 -4.399281 0.000000\n2.539926 4.399281 0.000000\n0.000000 0.000000 4.092718\nSm Cu\n1 5\ndirect\n0.000000 0.000000 0.000000 Sm\n0.333333 0.666667 0.000000 Cu\n0.666667 0.333333 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n",
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},
{
"id": "mp-30127",
"created_at": "2022-09-04T14:44:14.199215Z",
"structure_string": "Rb12 B28 O48\n1.0\n6.681903 0.000000 0.000000\n-3.262816 5.870013 0.000000\n-0.936825 -1.194693 30.585223\nRb B O\n12 28 48\ndirect\n0.607453 0.874270 0.849922 Rb\n0.392547 0.125730 0.150078 Rb\n0.028125 0.637703 0.807057 Rb\n0.971875 0.362297 0.192943 Rb\n0.315872 0.238913 0.641224 Rb\n0.684128 0.761087 0.358776 Rb\n0.037868 0.654962 0.692446 Rb\n0.962132 0.345038 0.307554 Rb\n0.410833 0.213774 0.522904 Rb\n0.589167 0.786226 0.477096 Rb\n0.664885 0.794814 0.974075 Rb\n0.335115 0.205186 0.025925 Rb\n0.611825 0.798395 0.652829 B\n0.388175 0.201605 0.347171 B\n0.949661 0.154418 0.748425 B\n0.050339 0.845582 0.251575 B\n0.630797 0.750684 0.739123 B\n0.369203 0.249316 0.260877 B\n0.551766 0.080592 0.738713 B\n0.448234 0.919408 0.261287 B\n0.228970 0.064930 0.419131 B\n0.771030 0.935070 0.580869 B\n0.824632 0.619196 0.094485 B\n0.175368 0.380804 0.905515 B\n0.055917 0.327712 0.428560 B\n0.944083 0.672288 0.571440 B\n0.350050 0.752190 0.587515 B\n0.649950 0.247810 0.412485 B\n0.782433 0.301661 0.929923 B\n0.217567 0.698339 0.070077 B\n0.306033 0.225185 0.845007 B\n0.693967 0.774815 0.154993 B\n0.384886 0.324921 0.762224 B\n0.615114 0.675079 0.237776 B\n0.030808 0.362099 0.566014 B\n0.969192 0.637901 0.433986 B\n0.661596 0.878710 0.077963 B\n0.338404 0.121290 0.922037 B\n0.095517 0.694727 0.932231 B\n0.904483 0.305273 0.067769 B\n0.634138 0.706693 0.691431 O\n0.365862 0.293307 0.308569 O\n0.393147 0.730251 0.635317 O\n0.606853 0.269749 0.364683 O\n0.376520 0.214839 0.804034 O\n0.623480 0.785161 0.195966 O\n0.323494 0.077166 0.873795 O\n0.676506 0.922834 0.126205 O\n0.968701 0.136953 0.564009 O\n0.031299 0.863047 0.435991 O\n0.576065 0.556595 0.764856 O\n0.423935 0.443405 0.235144 O\n0.169450 0.327377 0.750275 O\n0.830550 0.672623 0.249725 O\n0.789259 0.230950 0.739702 O\n0.210741 0.769050 0.260298 O\n0.867470 0.533539 0.940320 O\n0.132530 0.466461 0.059680 O\n0.874125 0.928592 0.754677 O\n0.125875 0.071408 0.245323 O\n0.562854 0.146587 0.939127 O\n0.437146 0.853413 0.060873 O\n0.473906 0.853280 0.745572 O\n0.526094 0.146720 0.254428 O\n0.196818 0.063766 0.369976 O\n0.803182 0.936234 0.630024 O\n0.130964 0.563410 0.432800 O\n0.869036 0.436590 0.567200 O\n0.260192 0.517867 0.566745 O\n0.739808 0.482133 0.433255 O\n0.846497 0.084820 0.057795 O\n0.153503 0.915180 0.942205 O\n0.220307 0.367133 0.857746 O\n0.779693 0.632867 0.142254 O\n0.168360 0.821816 0.583747 O\n0.831640 0.178184 0.416253 O\n0.446657 0.080886 0.432289 O\n0.553343 0.919114 0.567711 O\n0.238925 0.624711 0.914958 O\n0.761075 0.375289 0.085042 O\n0.221730 0.270750 0.437074 O\n0.778270 0.729250 0.562926 O\n0.921883 0.229449 0.911361 O\n0.078117 0.770551 0.088639 O\n0.407346 0.165707 0.728810 O\n0.592654 0.834293 0.271190 O\n0.685115 0.679924 0.066856 O\n0.314885 0.320076 0.933144 O\n",
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"formula_full": "Rb12 B28 O48",
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"energy": -680.44123682,
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{
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"created_at": "2022-09-04T14:44:14.200229Z",
"structure_string": "Hf1 O2\n1.0\n0.000000 2.537784 2.537784\n2.537784 0.000000 2.537784\n2.537784 2.537784 0.000000\nHf O\n1 2\ndirect\n0.000000 0.000000 0.000000 Hf\n0.750000 0.750000 0.750000 O\n0.250000 0.250000 0.250000 O\n",
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{
"id": "mp-4618",
"created_at": "2022-09-04T14:44:14.204505Z",
"structure_string": "Rb8 Se4 O16\n1.0\n6.322233 0.000000 0.000000\n0.000000 8.157376 0.000000\n0.000000 0.000000 11.056103\nRb Se O\n8 4 16\ndirect\n0.250000 0.000688 0.295461 Rb\n0.750000 0.999312 0.704539 Rb\n0.250000 0.500688 0.204539 Rb\n0.750000 0.499312 0.795461 Rb\n0.250000 0.327491 0.581294 Rb\n0.750000 0.672509 0.418706 Rb\n0.250000 0.827491 0.918706 Rb\n0.750000 0.172509 0.081294 Rb\n0.250000 0.775092 0.582712 Se\n0.750000 0.224908 0.417288 Se\n0.250000 0.275092 0.917288 Se\n0.750000 0.724908 0.082712 Se\n0.532818 0.289134 0.343514 O\n0.032818 0.710866 0.656486 O\n0.967182 0.789134 0.156486 O\n0.467182 0.210866 0.843514 O\n0.467182 0.710866 0.656486 O\n0.967182 0.289134 0.343514 O\n0.032818 0.210866 0.843514 O\n0.532818 0.789134 0.156486 O\n0.250000 0.691028 0.443400 O\n0.750000 0.308972 0.556600 O\n0.250000 0.191028 0.056600 O\n0.750000 0.808972 0.943400 O\n0.750000 0.520523 0.073926 O\n0.250000 0.479477 0.926074 O\n0.750000 0.020523 0.426074 O\n0.250000 0.979477 0.573926 O\n",
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},
{
"id": "mp-1181047",
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"structure_string": "Ho10 Sb2 Au4\n1.0\n-4.042807 4.042807 6.464849\n4.042807 -4.042807 6.464849\n4.042807 4.042807 -6.464849\nHo Sb Au\n10 2 4\ndirect\n0.500000 0.500000 0.000000 Ho\n0.000000 0.000000 0.000000 Ho\n0.514572 0.014572 0.813501 Ho\n0.201072 0.701072 0.186499 Ho\n0.014572 0.201072 0.500000 Ho\n0.701072 0.514572 0.500000 Ho\n0.485428 0.985428 0.186499 Ho\n0.798928 0.298928 0.813501 Ho\n0.985428 0.798928 0.500000 Ho\n0.298928 0.485428 0.500000 Ho\n0.250000 0.250000 0.000000 Sb\n0.750000 0.750000 0.000000 Sb\n0.136534 0.636534 0.773069 Au\n0.863466 0.363466 0.226931 Au\n0.636534 0.863466 0.500000 Au\n0.363466 0.136534 0.500000 Au\n",
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},
{
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{
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{
"id": "mp-1110918",
"created_at": "2022-09-04T14:44:14.222305Z",
"structure_string": "K2 Ce1 Ag1 Cl6\n1.0\n0.000000 5.464630 5.464630\n5.464630 0.000000 5.464630\n5.464630 5.464630 0.000000\nK Ce Ag Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Ag\n0.750296 0.249704 0.249704 Cl\n0.249704 0.249704 0.750296 Cl\n0.249704 0.750296 0.750296 Cl\n0.249704 0.750296 0.249704 Cl\n0.750296 0.249704 0.750296 Cl\n0.750296 0.750296 0.249704 Cl\n",
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"Cl"
],
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"density_atomic": 0.030639926440764964,
"volume": 326.37154071934964,
"volume_molar": 19.654553582699954,
"formula_full": "K2 Ce1 Ag1 Cl6",
"formula_reduced": "K2CeAgCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.10832594,
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"updated_at": "2021-11-28T01:36:30.248000Z",
"spacegroup": 225
}
]
}