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{
"id": "mp-643245",
"created_at": "2022-09-04T14:47:05.045174Z",
"structure_string": "K6 Mn2 H10\n1.0\n-3.828834 3.828834 5.811462\n3.828834 -3.828834 5.811462\n3.828834 3.828834 -5.811462\nK Mn H\n6 2 10\ndirect\n0.186346 0.686346 0.872691 K\n0.813654 0.313654 0.127309 K\n0.686346 0.813654 0.500000 K\n0.313654 0.186346 0.500000 K\n0.250000 0.250000 0.000000 K\n0.750000 0.750000 0.000000 K\n0.250000 0.750000 0.500000 Mn\n0.750000 0.250000 0.500000 Mn\n0.469638 0.969638 0.754938 H\n0.214700 0.714700 0.245062 H\n0.969638 0.214700 0.500000 H\n0.714700 0.469638 0.500000 H\n0.530362 0.030362 0.245062 H\n0.785300 0.285300 0.754938 H\n0.030362 0.785300 0.500000 H\n0.285300 0.530362 0.500000 H\n0.500000 0.500000 0.000000 H\n0.000000 0.000000 0.000000 H\n",
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{
"id": "mp-978099",
"created_at": "2022-09-04T14:47:05.131255Z",
"structure_string": "K6 Gd2 P4 O16\n1.0\n5.676130 0.000000 0.000000\n0.000000 7.514371 0.000000\n0.000000 0.233306 9.531768\nK Gd P O\n6 2 4 16\ndirect\n0.750000 0.636658 0.591985 K\n0.250000 0.363342 0.408015 K\n0.750000 0.493399 0.189425 K\n0.250000 0.506601 0.810575 K\n0.250000 0.800849 0.082685 K\n0.750000 0.199151 0.917315 K\n0.750000 0.993830 0.291733 Gd\n0.250000 0.006170 0.708267 Gd\n0.750000 0.768951 0.910862 P\n0.250000 0.231049 0.089138 P\n0.750000 0.189921 0.572312 P\n0.250000 0.810079 0.427688 P\n0.750000 0.825156 0.067415 O\n0.250000 0.174844 0.932585 O\n0.750000 0.565427 0.897813 O\n0.250000 0.434573 0.102187 O\n0.025883 0.151616 0.163603 O\n0.525883 0.848384 0.836397 O\n0.974117 0.848384 0.836397 O\n0.474117 0.151616 0.163603 O\n0.750000 0.282542 0.423691 O\n0.250000 0.717458 0.576309 O\n0.525817 0.244057 0.656310 O\n0.025817 0.755943 0.343690 O\n0.474183 0.755943 0.343690 O\n0.974183 0.244057 0.656310 O\n0.750000 0.986746 0.546836 O\n0.250000 0.013254 0.453164 O\n",
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],
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"volume_molar": 8.744023196389488,
"formula_full": "K6 Gd2 P4 O16",
"formula_reduced": "K3Gd(PO4)2",
"formula_anonymous": "AB2C3D8",
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"spacegroup": 11
},
{
"id": "mp-642740",
"created_at": "2022-09-04T14:47:05.497607Z",
"structure_string": "Cs3 Li3 H12 N6\n1.0\n3.251377 -5.631551 0.000000\n3.251377 5.631551 0.000000\n0.000000 0.000000 8.510759\nCs Li H N\n3 3 12 6\ndirect\n0.500000 0.500000 0.833333 Cs\n0.500000 0.000000 0.500000 Cs\n0.000000 0.500000 0.166667 Cs\n0.000000 0.000000 0.333333 Li\n0.000000 0.000000 0.000000 Li\n0.000000 0.000000 0.666667 Li\n0.394051 0.088171 0.121344 H\n0.911829 0.305880 0.788011 H\n0.694120 0.605949 0.454677 H\n0.605949 0.911829 0.121344 H\n0.088171 0.694120 0.788011 H\n0.305880 0.394051 0.454677 H\n0.088171 0.394051 0.545323 H\n0.305880 0.911829 0.878656 H\n0.605949 0.694120 0.211989 H\n0.911829 0.605949 0.545323 H\n0.694120 0.088171 0.878656 H\n0.394051 0.305880 0.211989 H\n0.140602 0.859398 0.833333 N\n0.140602 0.281204 0.500000 N\n0.718796 0.859398 0.166667 N\n0.859398 0.140602 0.833333 N\n0.859398 0.718796 0.500000 N\n0.281204 0.140602 0.166667 N\n",
"nsites": 24,
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"density_atomic": 0.0770047654877075,
"volume": 311.66902266368425,
"volume_molar": 7.820478020884735,
"formula_full": "Cs3 Li3 H12 N6",
"formula_reduced": "CsLi(H2N)2",
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"spacegroup": 180
},
{
"id": "mp-1379512",
"created_at": "2022-09-04T14:47:05.523490Z",
"structure_string": "Ca4 Co2 Sb2 O12\n1.0\n7.687071 0.000000 0.000000\n0.000000 5.505765 0.000000\n0.000000 0.008232 5.665315\nCa Co Sb O\n4 2 2 12\ndirect\n0.250000 0.481013 0.433557 Ca\n0.750000 0.518987 0.566443 Ca\n0.250000 0.002321 0.956181 Ca\n0.750000 0.997679 0.043819 Ca\n0.500000 0.500000 0.000000 Co\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.547215 0.705803 0.306494 O\n0.950552 0.810034 0.793657 O\n0.047215 0.294197 0.693506 O\n0.450552 0.189966 0.206343 O\n0.549448 0.810034 0.793657 O\n0.049448 0.189966 0.206343 O\n0.750000 0.107703 0.463647 O\n0.952785 0.705803 0.306494 O\n0.250000 0.575771 0.024182 O\n0.452785 0.294197 0.693506 O\n0.250000 0.892297 0.536353 O\n0.750000 0.424229 0.975818 O\n",
"nsites": 20,
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"density": 4.942615284984662,
"density_atomic": 0.08341177639867275,
"volume": 239.77429643038076,
"volume_molar": 7.219772818668591,
"formula_full": "Ca4 Co2 Sb2 O12",
"formula_reduced": "Ca2CoSbO6",
"formula_anonymous": "ABC2D6",
"energy": -136.94516323,
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"updated_at": "2021-11-28T01:37:57.924000Z",
"spacegroup": 11
},
{
"id": "mp-758092",
"created_at": "2022-09-04T14:47:05.548761Z",
"structure_string": "Li4 Co4 P4 O16\n1.0\n0.002173 0.000739 4.961534\n9.756998 -0.006719 0.004120\n-0.004231 6.181121 0.000883\nLi Co P O\n4 4 4 16\ndirect\n0.000446 0.000133 0.999249 Li\n0.000566 0.999723 0.500472 Li\n0.499722 0.499792 0.000056 Li\n0.500170 0.499994 0.499934 Li\n0.030605 0.663178 0.750010 Co\n0.530984 0.837171 0.250206 Co\n0.469410 0.162446 0.748608 Co\n0.968958 0.337395 0.250382 Co\n0.458648 0.177499 0.249229 P\n0.958645 0.322446 0.750656 P\n0.041622 0.677242 0.250008 P\n0.541209 0.822908 0.750138 P\n0.769774 0.157334 0.250005 O\n0.269611 0.342572 0.750778 O\n0.730516 0.656837 0.250001 O\n0.229949 0.843567 0.750241 O\n0.880967 0.165953 0.750556 O\n0.380329 0.333950 0.250096 O\n0.618713 0.666284 0.749452 O\n0.119211 0.833742 0.250417 O\n0.334417 0.108622 0.045735 O\n0.333389 0.108410 0.452215 O\n0.833435 0.391558 0.953873 O\n0.833635 0.391228 0.547366 O\n0.166513 0.608313 0.046484 O\n0.166260 0.608107 0.453143 O\n0.665894 0.892068 0.547173 O\n0.666401 0.891528 0.953518 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.57041763588596,
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"volume": 299.22587027695045,
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"formula_full": "Li4 Co4 P4 O16",
"formula_reduced": "LiCoPO4",
"formula_anonymous": "ABCD4",
"energy": -201.79618375,
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"spacegroup": 62
},
{
"id": "mp-638521",
"created_at": "2022-09-04T14:47:05.564392Z",
"structure_string": "Er10 Al6 Ni6 Ge8\n1.0\n4.158396 0.000000 0.000000\n0.000000 6.840575 0.000000\n0.000000 0.000000 19.065360\nEr Al Ni Ge\n10 6 6 8\ndirect\n0.000000 0.503593 0.630460 Er\n0.500000 0.000249 0.821396 Er\n0.000000 0.999751 0.678604 Er\n0.500000 0.115060 0.000000 Er\n0.000000 0.884940 0.500000 Er\n0.000000 0.999751 0.321396 Er\n0.500000 0.496407 0.869540 Er\n0.000000 0.503593 0.369540 Er\n0.500000 0.000249 0.178604 Er\n0.500000 0.496407 0.130460 Er\n0.500000 0.184124 0.571559 Al\n0.500000 0.184124 0.428441 Al\n0.000000 0.471874 0.000000 Al\n0.500000 0.528126 0.500000 Al\n0.000000 0.815876 0.928441 Al\n0.000000 0.815876 0.071559 Al\n0.000000 0.334052 0.775826 Ni\n0.500000 0.665948 0.724174 Ni\n0.500000 0.706159 0.000000 Ni\n0.000000 0.334052 0.224174 Ni\n0.000000 0.293841 0.500000 Ni\n0.500000 0.665948 0.275826 Ni\n0.500000 0.789639 0.603862 Ge\n0.500000 0.296632 0.288781 Ge\n0.000000 0.703368 0.211219 Ge\n0.000000 0.210361 0.103862 Ge\n0.000000 0.210361 0.896138 Ge\n0.000000 0.703368 0.788781 Ge\n0.500000 0.296632 0.711219 Ge\n0.500000 0.789639 0.396138 Ge\n",
"nsites": 30,
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"formula_full": "Er10 Al6 Ni6 Ge8",
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{
"id": "mp-866198",
"created_at": "2022-09-04T14:47:05.578485Z",
"structure_string": "Li2 Y2 Mo4 O16\n1.0\n5.048304 0.000000 0.000000\n-2.350873 6.325275 0.000000\n-1.884338 -2.191987 9.473498\nLi Y Mo O\n2 2 4 16\ndirect\n0.318384 0.164883 0.950797 Li\n0.681616 0.835117 0.049203 Li\n0.191322 0.315767 0.567019 Y\n0.808678 0.684233 0.432981 Y\n0.948522 0.610217 0.812082 Mo\n0.051478 0.389783 0.187918 Mo\n0.442338 0.069876 0.299393 Mo\n0.557662 0.930124 0.700607 Mo\n0.041668 0.380619 0.764071 O\n0.958332 0.619381 0.235929 O\n0.306835 0.830226 0.883323 O\n0.693165 0.169774 0.116677 O\n0.666681 0.579024 0.642761 O\n0.333319 0.420976 0.357239 O\n0.162619 0.055754 0.151331 O\n0.837381 0.944246 0.848669 O\n0.562776 0.852207 0.269463 O\n0.437224 0.147793 0.730537 O\n0.763064 0.567430 0.943624 O\n0.236936 0.432570 0.056376 O\n0.787019 0.310424 0.402216 O\n0.212981 0.689576 0.597784 O\n0.228313 0.016875 0.431251 O\n0.771687 0.983125 0.568749 O\n",
"nsites": 24,
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"formula_full": "Li2 Y2 Mo4 O16",
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{
"id": "mp-542749",
"created_at": "2022-09-04T14:47:05.044968Z",
"structure_string": "K4 Mo6 Se36\n1.0\n12.898280 0.000000 0.000000\n0.000000 10.627063 0.000000\n0.000000 4.881719 9.704942\nK Mo Se\n4 6 36\ndirect\n0.346010 0.736334 0.336200 K\n0.846010 0.263666 0.663800 K\n0.812963 0.582855 0.997139 K\n0.312963 0.417145 0.002861 K\n0.768807 0.911722 0.487881 Mo\n0.268807 0.088278 0.512119 Mo\n0.761311 0.757814 0.337979 Mo\n0.261311 0.242186 0.662021 Mo\n0.749505 0.052513 0.200332 Mo\n0.249505 0.947487 0.799668 Mo\n0.610125 0.897727 0.362173 Se\n0.110125 0.102273 0.637827 Se\n0.843514 0.910924 0.719331 Se\n0.343514 0.089076 0.280669 Se\n0.661826 0.894719 0.701266 Se\n0.161826 0.105281 0.298734 Se\n0.087685 0.889070 0.315950 Se\n0.587685 0.110930 0.684050 Se\n0.899427 0.094182 0.333905 Se\n0.399427 0.905818 0.666095 Se\n0.738424 0.185343 0.357838 Se\n0.238424 0.814657 0.642162 Se\n0.718562 0.893923 0.073864 Se\n0.218562 0.106077 0.926136 Se\n0.889881 0.908346 0.149037 Se\n0.389881 0.091654 0.850963 Se\n0.912879 0.740447 0.501620 Se\n0.412879 0.259553 0.498380 Se\n0.750792 0.633084 0.608811 Se\n0.250792 0.366916 0.391189 Se\n0.567508 0.169426 0.105095 Se\n0.067508 0.830574 0.894905 Se\n0.571503 0.410318 0.930950 Se\n0.071503 0.589682 0.069050 Se\n0.034926 0.563986 0.297220 Se\n0.534926 0.436014 0.702780 Se\n0.848540 0.532778 0.329648 Se\n0.348540 0.467222 0.670352 Se\n0.809059 0.278369 0.971253 Se\n0.309059 0.721631 0.028747 Se\n0.995161 0.238944 0.985693 Se\n0.495161 0.761056 0.014307 Se\n0.576140 0.547680 0.166386 Se\n0.076140 0.452320 0.833614 Se\n0.620053 0.559529 0.375863 Se\n0.120053 0.440471 0.624137 Se\n",
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"volume": 1330.2644953332854,
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"formula_full": "K4 Mo6 Se36",
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{
"id": "mp-19193",
"created_at": "2022-09-04T14:47:05.236332Z",
"structure_string": "Ca2 Fe6 O10\n1.0\n3.053414 0.000000 0.000000\n-1.526707 5.146165 0.000000\n0.000000 0.000000 12.746367\nCa Fe O\n2 6 10\ndirect\n0.521273 0.042545 0.750000 Ca\n0.478728 0.957455 0.250000 Ca\n0.000000 0.000000 0.500000 Fe\n0.267978 0.535957 0.890585 Fe\n0.732022 0.464042 0.109415 Fe\n0.000000 0.000000 0.000000 Fe\n0.732022 0.464042 0.390586 Fe\n0.267978 0.535957 0.609414 Fe\n0.900616 0.801230 0.637183 O\n0.099385 0.198770 0.362817 O\n0.099385 0.198770 0.137183 O\n0.900616 0.801230 0.862817 O\n0.651196 0.302389 0.949185 O\n0.348805 0.697609 0.050815 O\n0.348805 0.697609 0.449185 O\n0.651196 0.302389 0.550815 O\n0.188854 0.377708 0.750000 O\n0.811146 0.622291 0.250000 O\n",
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{
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{
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"structure_string": "Mo6 Pb1 Se8\n1.0\n12.052479 3.616988 1.090983\n-6.423965 1.642337 4.859364\n-10.015288 -4.793129 5.015256\nMo Pb Se\n6 1 8\ndirect\n0.205316 0.815268 0.931170 Mo\n0.346285 0.649097 0.319700 Mo\n0.293434 0.229188 0.879948 Mo\n0.794684 0.184732 0.068830 Mo\n0.653715 0.350903 0.680299 Mo\n0.706566 0.770812 0.120052 Mo\n0.000000 0.000000 0.000000 Pb\n0.131132 0.322858 0.365918 Se\n0.463409 0.057297 0.300054 Se\n0.916530 0.280537 0.464851 Se\n0.868868 0.677142 0.634082 Se\n0.536591 0.942703 0.699946 Se\n0.083470 0.719463 0.535149 Se\n0.431247 0.696891 0.032766 Se\n0.568753 0.303109 0.967234 Se\n",
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]
}