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{
"id": "mp-1194183",
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"structure_string": "Ca8 Si4 Se16\n1.0\n6.596829 0.000000 0.000000\n0.000000 8.583247 0.000000\n0.000000 0.000000 14.449405\nCa Si Se\n8 4 16\ndirect\n0.000000 0.500000 0.000000 Ca\n0.500000 0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.488699 0.750000 0.230649 Ca\n0.011301 0.750000 0.730649 Ca\n0.511301 0.250000 0.769351 Ca\n0.988699 0.250000 0.269351 Ca\n0.902854 0.750000 0.409939 Si\n0.597146 0.750000 0.909939 Si\n0.097146 0.250000 0.590061 Si\n0.402854 0.250000 0.090061 Si\n0.249167 0.750000 0.407001 Se\n0.250833 0.750000 0.907001 Se\n0.750833 0.250000 0.592999 Se\n0.749167 0.250000 0.092999 Se\n0.771912 0.750000 0.558515 Se\n0.728088 0.750000 0.058515 Se\n0.228088 0.250000 0.441485 Se\n0.271912 0.250000 0.941485 Se\n0.762444 0.537578 0.334880 Se\n0.737556 0.962422 0.834880 Se\n0.237556 0.037578 0.665120 Se\n0.262444 0.462422 0.165120 Se\n0.237556 0.462422 0.665120 Se\n0.262444 0.037578 0.165120 Se\n0.762444 0.962422 0.334880 Se\n0.737556 0.537578 0.834880 Se\n",
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"formula_full": "Ca8 Si4 Se16",
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{
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"structure_string": "Zn2 Ag1 Pd1\n1.0\n-4.942607 5.410266 7.649045\n4.942607 -5.410266 7.649045\n4.942607 5.410266 -7.649045\nZn Ag Pd\n2 1 1\ndirect\n0.000000 0.243881 0.243881 Zn\n0.000000 0.756119 0.756119 Zn\n0.000000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Pd\n",
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"formula_full": "Zn2 Ag1 Pd1",
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"updated_at": "2021-11-28T01:37:38.903000Z",
"spacegroup": 71
},
{
"id": "mp-27442",
"created_at": "2022-09-04T14:41:06.561900Z",
"structure_string": "Rb4 Cr4 I12\n1.0\n4.063186 7.020657 0.000000\n-4.063186 7.020657 0.000000\n0.000000 1.518979 14.340695\nRb Cr I\n4 4 12\ndirect\n0.319770 0.347961 0.117844 Rb\n0.652039 0.680230 0.882156 Rb\n0.291398 0.385368 0.619424 Rb\n0.614632 0.708602 0.380576 Rb\n0.967071 0.034703 0.249688 Cr\n0.965297 0.032929 0.750312 Cr\n0.932688 0.067312 0.500000 Cr\n0.003799 0.996201 0.000000 Cr\n0.144211 0.188856 0.835827 I\n0.811144 0.855789 0.164173 I\n0.783174 0.882110 0.663651 I\n0.117890 0.216826 0.336349 I\n0.611772 0.218519 0.397493 I\n0.781481 0.388228 0.602507 I\n0.682013 0.158967 0.893777 I\n0.841033 0.317987 0.106223 I\n0.098511 0.748645 0.391827 I\n0.251355 0.901489 0.608173 I\n0.158366 0.676646 0.896289 I\n0.323354 0.841634 0.103711 I\n",
"nsites": 20,
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"elements": [
"Rb",
"Cr",
"I"
],
"chemical_system": "Cr-I-Rb",
"density": 4.206712450178756,
"density_atomic": 0.02444473545221002,
"volume": 818.1720779552074,
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"formula_full": "Rb4 Cr4 I12",
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"formula_anonymous": "ABC3",
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"spacegroup": 5
},
{
"id": "mp-1093964",
"created_at": "2022-09-04T14:48:01.363749Z",
"structure_string": "Ti2 Zn1 Mo1\n1.0\n-5.008543 5.375314 7.597568\n5.008543 -5.375314 7.597568\n5.008543 5.375314 -7.597568\nTi Zn Mo\n2 1 1\ndirect\n0.000000 0.285226 0.285226 Ti\n0.000000 0.714774 0.714774 Ti\n0.000000 0.000000 0.000000 Zn\n0.000000 0.500000 0.500000 Mo\n",
"nsites": 4,
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"elements": [
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],
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"density_atomic": 0.004888888795848535,
"volume": 818.1818337526215,
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"formula_full": "Ti2 Zn1 Mo1",
"formula_reduced": "Ti2ZnMo",
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"energy": -15.67343542,
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"spacegroup": 71
},
{
"id": "mp-1201358",
"created_at": "2022-09-04T14:42:04.836712Z",
"structure_string": "Sr4 U8 Se20\n1.0\n0.000000 0.000000 -7.742480\n0.000000 -8.215604 0.000000\n-12.862982 0.000000 0.000000\nSr U Se\n4 8 20\ndirect\n0.419156 0.750000 0.006203 Sr\n0.080844 0.750000 0.506203 Sr\n0.580844 0.250000 0.993797 Sr\n0.919156 0.250000 0.493797 Sr\n0.988049 0.999484 0.182011 U\n0.511951 0.500516 0.682011 U\n0.011951 0.499484 0.817989 U\n0.488049 0.000516 0.317989 U\n0.011951 0.000516 0.817989 U\n0.488049 0.499484 0.317989 U\n0.988049 0.500516 0.182011 U\n0.511951 0.999484 0.682011 U\n0.669257 0.548379 0.880538 Se\n0.830743 0.951621 0.380538 Se\n0.330743 0.048379 0.119462 Se\n0.169257 0.451621 0.619462 Se\n0.330743 0.451621 0.119462 Se\n0.169257 0.048379 0.619462 Se\n0.669257 0.951621 0.880538 Se\n0.830743 0.548379 0.380538 Se\n0.678011 0.750000 0.185143 Se\n0.821989 0.750000 0.685143 Se\n0.321989 0.250000 0.814857 Se\n0.178011 0.250000 0.314857 Se\n0.019392 0.750000 0.001494 Se\n0.480608 0.750000 0.501494 Se\n0.980608 0.250000 0.998506 Se\n0.519392 0.250000 0.498506 Se\n0.291294 0.750000 0.782881 Se\n0.208706 0.750000 0.282881 Se\n0.708706 0.250000 0.217119 Se\n0.791294 0.250000 0.717119 Se\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"U",
"Se"
],
"chemical_system": "Se-Sr-U",
"density": 7.7809012649468094,
"density_atomic": 0.039110082003453985,
"volume": 818.2033470851311,
"volume_molar": 15.39792414515561,
"formula_full": "Sr4 U8 Se20",
"formula_reduced": "SrU2Se5",
"formula_anonymous": "AB2C5",
"energy": -215.50731332,
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"updated_at": "2021-11-28T01:35:39.558000Z",
"spacegroup": 62
},
{
"id": "mp-757330",
"created_at": "2022-09-04T14:43:36.941980Z",
"structure_string": "Li8 Cr8 P8 O40\n1.0\n6.219809 0.000000 0.000000\n0.000000 10.455837 0.000000\n0.000000 0.000000 12.581690\nLi Cr P O\n8 8 8 40\ndirect\n0.858227 0.072621 0.098302 Li\n0.281983 0.831104 0.162868 Li\n0.781983 0.331104 0.337132 Li\n0.358227 0.572621 0.401698 Li\n0.641773 0.072621 0.598302 Li\n0.218017 0.831104 0.662868 Li\n0.718017 0.331104 0.837132 Li\n0.141773 0.572621 0.901698 Li\n0.998963 0.508520 0.129844 Cr\n0.249108 0.258143 0.247067 Cr\n0.749108 0.758143 0.252933 Cr\n0.498963 0.008520 0.370156 Cr\n0.501037 0.508520 0.629844 Cr\n0.250892 0.258143 0.747067 Cr\n0.750892 0.758143 0.752933 Cr\n0.001037 0.008520 0.870156 Cr\n0.829231 0.767355 0.003659 P\n0.502037 0.507252 0.187703 P\n0.002037 0.007252 0.312297 P\n0.329231 0.267355 0.496341 P\n0.670769 0.767355 0.503659 P\n0.997963 0.507252 0.687703 P\n0.497963 0.007252 0.812297 P\n0.170769 0.267355 0.996341 P\n0.031906 0.392249 0.001337 O\n0.990895 0.653814 0.015988 O\n0.312141 0.248041 0.094755 O\n0.674958 0.776168 0.100093 O\n0.692382 0.487053 0.112701 O\n0.307318 0.532436 0.116562 O\n0.960093 0.634913 0.225855 O\n0.020028 0.378095 0.226450 O\n0.024909 0.121609 0.232662 O\n0.977487 0.890788 0.235543 O\n0.477487 0.390788 0.264457 O\n0.524909 0.621609 0.267338 O\n0.520028 0.878095 0.273550 O\n0.460093 0.134913 0.274145 O\n0.807318 0.032436 0.383438 O\n0.192382 0.987053 0.387299 O\n0.174958 0.276168 0.399907 O\n0.812141 0.748041 0.405245 O\n0.490895 0.153814 0.484012 O\n0.531906 0.892249 0.498663 O\n0.468094 0.392249 0.501337 O\n0.509105 0.653814 0.515988 O\n0.187859 0.248041 0.594755 O\n0.825042 0.776168 0.600093 O\n0.807618 0.487053 0.612701 O\n0.192682 0.532436 0.616562 O\n0.539907 0.634913 0.725855 O\n0.479972 0.378095 0.726450 O\n0.475091 0.121609 0.732662 O\n0.522513 0.890788 0.735543 O\n0.022513 0.390788 0.764457 O\n0.975091 0.621609 0.767338 O\n0.979972 0.878095 0.773550 O\n0.039907 0.134913 0.774145 O\n0.692682 0.032436 0.883438 O\n0.307618 0.987053 0.887299 O\n0.325042 0.276168 0.899907 O\n0.687859 0.748041 0.905245 O\n0.009105 0.153814 0.984012 O\n0.968094 0.892249 0.998663 O\n",
"nsites": 64,
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"elements": [
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],
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"volume": 818.2289344575101,
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"formula_full": "Li8 Cr8 P8 O40",
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"updated_at": "2021-11-28T01:36:24.442000Z",
"spacegroup": 33
},
{
"id": "mp-1210816",
"created_at": "2022-09-04T14:45:30.805957Z",
"structure_string": "Na4 Ca8 Y2 Zr2 Si8 O30 F6\n1.0\n7.457434 0.000000 0.000000\n0.054199 10.383747 0.000000\n3.659896 0.003474 10.566571\nNa Ca Y Zr Si O F\n4 8 2 2 8 30 6\ndirect\n0.657820 0.625468 0.425040 Na\n0.342180 0.374532 0.574960 Na\n0.665033 0.881096 0.924681 Na\n0.334967 0.118904 0.075319 Na\n0.840320 0.366562 0.575025 Ca\n0.159680 0.633438 0.424975 Ca\n0.474424 0.903112 0.303235 Ca\n0.525576 0.096888 0.696765 Ca\n0.845772 0.124083 0.068642 Ca\n0.154228 0.875917 0.931358 Ca\n0.524368 0.394755 0.200981 Ca\n0.475632 0.605245 0.799019 Ca\n0.970889 0.601287 0.809497 Y\n0.029111 0.398713 0.190503 Y\n0.980740 0.906816 0.289112 Zr\n0.019260 0.093184 0.710888 Zr\n0.343469 0.679782 0.121054 Si\n0.656531 0.320218 0.878946 Si\n0.777059 0.679847 0.129593 Si\n0.222941 0.320153 0.870407 Si\n0.785318 0.829071 0.620764 Si\n0.214682 0.170929 0.379236 Si\n0.342557 0.827008 0.618555 Si\n0.657443 0.172992 0.381445 Si\n0.208162 0.766673 0.240838 O\n0.791838 0.233327 0.759162 O\n0.054970 0.982748 0.120395 O\n0.945030 0.017252 0.879605 O\n0.641702 0.272600 0.019074 O\n0.358298 0.727400 0.980926 O\n0.557871 0.837047 0.630770 O\n0.442129 0.162953 0.369230 O\n0.266947 0.977137 0.641593 O\n0.733053 0.022863 0.358407 O\n0.828541 0.977160 0.654502 O\n0.171459 0.022840 0.345498 O\n0.785690 0.728365 0.733256 O\n0.214310 0.271635 0.266744 O\n0.287367 0.527688 0.151252 O\n0.712633 0.472312 0.848748 O\n0.792801 0.772743 0.244412 O\n0.207199 0.227257 0.755588 O\n0.904587 0.721943 0.986386 O\n0.095413 0.278057 0.013614 O\n0.773252 0.264784 0.261551 O\n0.226748 0.735216 0.738449 O\n0.909833 0.784258 0.477749 O\n0.090167 0.215742 0.522251 O\n0.551328 0.703692 0.142536 O\n0.448672 0.296308 0.857464 O\n0.360912 0.770917 0.479907 O\n0.639088 0.229083 0.520093 O\n0.805002 0.528642 0.159015 O\n0.194998 0.471358 0.840985 O\n0.938072 0.490007 0.390021 F\n0.061928 0.509993 0.609979 F\n0.415895 0.494206 0.390513 F\n0.584105 0.505794 0.609487 F\n0.577937 0.997828 0.114743 F\n0.422063 0.002172 0.885257 F\n",
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"elements": [
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"Y",
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"O",
"F"
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"formula_full": "Na4 Ca8 Y2 Zr2 Si8 O30 F6",
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"spacegroup": 2
},
{
"id": "mp-1195885",
"created_at": "2022-09-04T14:41:23.394721Z",
"structure_string": "Er20 Pt16\n1.0\n7.430322 0.000000 0.000000\n0.000000 7.527554 0.000000\n0.000000 0.000000 14.629241\nEr Pt\n20 16\ndirect\n0.657373 0.167570 0.622594 Er\n0.157373 0.332430 0.877406 Er\n0.342627 0.832430 0.122594 Er\n0.842627 0.667570 0.377406 Er\n0.342627 0.832430 0.377406 Er\n0.842627 0.667570 0.122594 Er\n0.657373 0.167570 0.877406 Er\n0.157373 0.332430 0.622594 Er\n0.500751 0.680194 0.592442 Er\n0.000751 0.819806 0.907558 Er\n0.499249 0.319806 0.092442 Er\n0.999249 0.180194 0.407558 Er\n0.499249 0.319806 0.407558 Er\n0.999249 0.180194 0.092442 Er\n0.500751 0.680194 0.907558 Er\n0.000751 0.819806 0.592442 Er\n0.818527 0.511987 0.750000 Er\n0.318527 0.988013 0.750000 Er\n0.181473 0.488013 0.250000 Er\n0.681473 0.011987 0.250000 Er\n0.682670 0.967147 0.458439 Pt\n0.182670 0.532853 0.041561 Pt\n0.317330 0.032853 0.958439 Pt\n0.817330 0.467147 0.541561 Pt\n0.317330 0.032853 0.541561 Pt\n0.817330 0.467147 0.958439 Pt\n0.682670 0.967147 0.041561 Pt\n0.182670 0.532853 0.458439 Pt\n0.454284 0.387903 0.750000 Pt\n0.954284 0.112097 0.750000 Pt\n0.545716 0.612097 0.250000 Pt\n0.045716 0.887903 0.250000 Pt\n0.684195 0.856854 0.750000 Pt\n0.184195 0.643146 0.750000 Pt\n0.315805 0.143146 0.250000 Pt\n0.815805 0.356854 0.250000 Pt\n",
"nsites": 36,
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"formula_full": "Er20 Pt16",
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{
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{
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{
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"structure_string": "Li8 Mn8 P8 H16 O40\n1.0\n8.242515 0.000000 0.000000\n-3.306511 9.985325 0.000000\n-3.288085 -2.198529 9.942771\nLi Mn P H O\n8 8 8 16 40\ndirect\n0.743297 0.162434 0.066779 Li\n0.351181 0.242794 0.213679 Li\n0.846175 0.769190 0.467290 Li\n0.264950 0.662614 0.326381 Li\n0.749443 0.335877 0.680801 Li\n0.150394 0.236126 0.533227 Li\n0.853057 0.757015 0.966576 Li\n0.261048 0.660165 0.832380 Li\n0.997359 0.995309 0.253520 Mn\n0.498063 0.992353 0.252756 Mn\n0.999797 0.501933 0.496560 Mn\n0.502327 0.500944 0.500913 Mn\n0.002593 0.001799 0.750833 Mn\n0.500267 0.000543 0.748248 Mn\n0.996660 0.492022 0.003328 Mn\n0.498893 0.495025 0.004275 Mn\n0.580759 0.835321 0.004234 P\n0.908023 0.662059 0.244518 P\n0.084450 0.332894 0.257176 P\n0.583695 0.834934 0.505399 P\n0.412714 0.167435 0.495423 P\n0.909957 0.660864 0.745337 P\n0.085157 0.340412 0.752886 P\n0.412178 0.160725 0.997757 P\n0.179545 0.960505 0.050382 H\n0.395337 0.678392 0.125271 H\n0.129946 0.828257 0.125178 H\n0.337978 0.536147 0.188925 H\n0.680608 0.460390 0.301452 H\n0.869206 0.172127 0.375923 H\n0.629225 0.326238 0.374673 H\n0.817708 0.035254 0.445098 H\n0.182027 0.965535 0.557191 H\n0.401557 0.681112 0.631597 H\n0.133267 0.830940 0.630616 H\n0.340772 0.540466 0.692606 H\n0.658204 0.459941 0.808435 H\n0.893104 0.174469 0.873465 H\n0.605375 0.322728 0.877316 H\n0.838481 0.034916 0.938274 H\n0.772320 0.957084 0.055702 O\n0.943837 0.350796 0.132392 O\n0.495084 0.826888 0.114927 O\n0.394487 0.298546 0.044548 O\n0.716379 0.548207 0.196709 O\n0.900157 0.801422 0.299109 O\n0.318186 0.575017 0.106092 O\n0.172411 0.930273 0.137320 O\n0.533711 0.130075 0.125987 O\n0.017867 0.326004 0.379278 O\n0.985943 0.671748 0.127204 O\n0.449998 0.856757 0.378841 O\n0.814746 0.069355 0.358641 O\n0.681998 0.428480 0.389625 O\n0.108746 0.195550 0.218438 O\n0.273666 0.454523 0.301742 O\n0.593868 0.692180 0.461671 O\n0.785331 0.938708 0.548432 O\n0.475709 0.168849 0.371691 O\n0.043411 0.628845 0.362506 O\n0.960937 0.369407 0.625133 O\n0.507228 0.834140 0.619797 O\n0.212859 0.062011 0.455036 O\n0.401706 0.309497 0.538771 O\n0.725185 0.534244 0.690503 O\n0.885227 0.794400 0.793079 O\n0.327631 0.577936 0.609246 O\n0.185293 0.933435 0.644630 O\n0.550697 0.143541 0.616615 O\n0.978710 0.327076 0.852483 O\n0.993139 0.676250 0.630899 O\n0.449713 0.852194 0.873710 O\n0.825919 0.071106 0.854002 O\n0.671720 0.426369 0.894346 O\n0.112903 0.206759 0.709871 O\n0.271800 0.465110 0.813941 O\n0.610507 0.698482 0.970862 O\n0.519634 0.170578 0.898779 O\n0.040224 0.630189 0.868521 O\n0.220477 0.045788 0.939204 O\n",
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{
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}