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{
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{
"id": "mp-1218306",
"created_at": "2022-09-04T14:46:12.796568Z",
"structure_string": "Sr2 La6 Mn8 O20\n1.0\n2.789829 8.660585 0.000000\n-2.789829 8.660585 0.000000\n0.000000 3.850698 10.920651\nSr La Mn O\n2 6 8 20\ndirect\n0.606753 0.620247 0.187369 Sr\n0.620247 0.606753 0.687369 Sr\n0.876573 0.902694 0.043689 La\n0.092017 0.133249 0.456727 La\n0.133249 0.092017 0.956727 La\n0.902694 0.876573 0.543689 La\n0.379209 0.401841 0.315275 La\n0.401841 0.379209 0.815275 La\n0.502925 0.500110 0.001042 Mn\n0.500110 0.502925 0.501042 Mn\n0.711533 0.789261 0.346724 Mn\n0.205771 0.292796 0.152640 Mn\n0.292796 0.205771 0.652640 Mn\n0.789261 0.711533 0.846724 Mn\n0.000973 0.002711 0.249605 Mn\n0.002711 0.000973 0.749605 Mn\n0.836978 0.677358 0.170817 O\n0.324795 0.176372 0.327950 O\n0.176372 0.324795 0.827950 O\n0.677358 0.836978 0.670817 O\n0.142407 0.125778 0.145926 O\n0.886690 0.844928 0.351630 O\n0.844928 0.886690 0.851630 O\n0.125778 0.142407 0.645926 O\n0.243153 0.730026 0.628539 O\n0.261035 0.747977 0.878119 O\n0.747977 0.261035 0.378119 O\n0.730026 0.243153 0.128539 O\n0.232658 0.726024 0.129693 O\n0.263532 0.767723 0.376301 O\n0.767723 0.263532 0.876301 O\n0.726024 0.232658 0.629693 O\n0.400781 0.318806 0.027579 O\n0.687020 0.587294 0.460377 O\n0.587294 0.687020 0.960377 O\n0.318806 0.400781 0.527579 O\n",
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"spacegroup": 9
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{
"id": "mp-1215471",
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"structure_string": "Zr2 H1 C1\n1.0\n1.679518 -2.909011 0.000000\n1.679518 2.909011 0.000000\n0.000000 0.000000 5.480153\nZr H C\n2 1 1\ndirect\n0.000000 0.000000 0.766615 Zr\n0.333333 0.666667 0.234771 Zr\n0.000000 0.000000 0.386698 H\n0.666667 0.333333 0.995915 C\n",
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],
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"volume": 53.54916528552911,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:26.416000Z",
"spacegroup": 156
},
{
"id": "mp-1516806",
"created_at": "2022-09-04T14:46:12.814617Z",
"structure_string": "Sr1 Cu1 Se4 O12\n1.0\n0.000000 -3.734917 -4.305619\n0.000000 -3.734917 4.305619\n-7.476773 0.000000 0.000000\nSr Cu Se O\n1 1 4 12\ndirect\n0.048597 0.951403 0.500000 Sr\n0.504891 0.495109 0.000000 Cu\n0.538485 0.974465 0.241999 Se\n0.538485 0.974465 0.758001 Se\n0.025535 0.461515 0.758001 Se\n0.025535 0.461515 0.241999 Se\n0.157126 0.222503 0.241912 O\n0.777497 0.842874 0.241912 O\n0.777497 0.842874 0.758088 O\n0.157126 0.222503 0.758088 O\n0.294340 0.705660 0.300314 O\n0.671683 0.328317 0.172206 O\n0.671683 0.328317 0.827794 O\n0.294340 0.705660 0.699686 O\n0.451475 0.894289 0.000000 O\n0.516669 0.052475 0.500000 O\n0.105711 0.548525 0.000000 O\n0.947525 0.483331 0.500000 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 4.550645221475482,
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"volume": 240.46991118497056,
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"formula_full": "Sr1 Cu1 Se4 O12",
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{
"id": "mp-558583",
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"structure_string": "As8 S48 N40 F48\n1.0\n8.915691 9.028235 0.000000\n-8.915691 9.028235 0.000000\n0.000000 2.284701 17.108293\nAs S N F\n8 48 40 48\ndirect\n0.756229 0.080645 0.941258 As\n0.578328 0.763766 0.435266 As\n0.243771 0.919355 0.058742 As\n0.236234 0.421672 0.064734 As\n0.763766 0.578328 0.935266 As\n0.919355 0.243771 0.558742 As\n0.080645 0.756229 0.441258 As\n0.421672 0.236234 0.564734 As\n0.310270 0.468180 0.721075 S\n0.787001 0.462822 0.715042 S\n0.659576 0.943256 0.612268 S\n0.943256 0.659576 0.112268 S\n0.157495 0.193614 0.904658 S\n0.690887 0.152778 0.396729 S\n0.152778 0.690887 0.896729 S\n0.942750 0.157846 0.107863 S\n0.193614 0.157495 0.404658 S\n0.057250 0.842154 0.892137 S\n0.531820 0.689730 0.778925 S\n0.340253 0.469567 0.400376 S\n0.340424 0.056744 0.387732 S\n0.469567 0.340253 0.900376 S\n0.468180 0.310270 0.221075 S\n0.472808 0.836247 0.882572 S\n0.836247 0.472808 0.382572 S\n0.527192 0.163753 0.117428 S\n0.280544 0.975270 0.726489 S\n0.212999 0.537178 0.284958 S\n0.163753 0.527192 0.617428 S\n0.626610 0.808863 0.095008 S\n0.530433 0.659747 0.099624 S\n0.970292 0.802399 0.218966 S\n0.056744 0.340424 0.887732 S\n0.842505 0.806386 0.095342 S\n0.630882 0.310109 0.099837 S\n0.806386 0.842505 0.595342 S\n0.462822 0.787001 0.215042 S\n0.024730 0.719456 0.773511 S\n0.191137 0.373390 0.404992 S\n0.197601 0.029708 0.281034 S\n0.689891 0.369118 0.400163 S\n0.373390 0.191137 0.904992 S\n0.689730 0.531820 0.278925 S\n0.802399 0.970292 0.718966 S\n0.537178 0.212999 0.784958 S\n0.029708 0.197601 0.781034 S\n0.719456 0.024730 0.273511 S\n0.975270 0.280544 0.226489 S\n0.369118 0.689891 0.900163 S\n0.808863 0.626610 0.595008 S\n0.842154 0.057250 0.392137 S\n0.310109 0.630882 0.599837 S\n0.659747 0.530433 0.599624 S\n0.157846 0.942750 0.607863 S\n0.847222 0.309113 0.103271 S\n0.309113 0.847222 0.603271 S\n0.234185 0.271250 0.358530 N\n0.732083 0.268295 0.147296 N\n0.689087 0.990077 0.690579 N\n0.097591 0.132135 0.842867 N\n0.267917 0.731705 0.852704 N\n0.642476 0.090880 0.329688 N\n0.678489 0.458366 0.678718 N\n0.139140 0.454851 0.340475 N\n0.731705 0.267917 0.352704 N\n0.009110 0.827359 0.811119 N\n0.909120 0.357524 0.170312 N\n0.728750 0.765815 0.141470 N\n0.447120 0.626597 0.839873 N\n0.009923 0.310913 0.809421 N\n0.090880 0.642476 0.829688 N\n0.902409 0.867865 0.157133 N\n0.867865 0.902409 0.657133 N\n0.541992 0.803772 0.805851 N\n0.357524 0.909120 0.670312 N\n0.458366 0.678489 0.178718 N\n0.990077 0.689087 0.190579 N\n0.373403 0.552880 0.660127 N\n0.827359 0.009110 0.311119 N\n0.860860 0.545149 0.659525 N\n0.458008 0.196228 0.194149 N\n0.626597 0.447120 0.339873 N\n0.990890 0.172641 0.188881 N\n0.552880 0.373403 0.160127 N\n0.541634 0.321511 0.821282 N\n0.803772 0.541992 0.305851 N\n0.545149 0.860860 0.159525 N\n0.172641 0.990890 0.688881 N\n0.454851 0.139140 0.840475 N\n0.321511 0.541634 0.321282 N\n0.765815 0.728750 0.641470 N\n0.196228 0.458008 0.694149 N\n0.271250 0.234185 0.858530 N\n0.132135 0.097591 0.342867 N\n0.310913 0.009923 0.309421 N\n0.268295 0.732083 0.647296 N\n0.015233 0.331853 0.582849 F\n0.744284 0.026234 0.040747 F\n0.131983 0.339818 0.041884 F\n0.002815 0.134232 0.579906 F\n0.255716 0.973766 0.959253 F\n0.844189 0.178675 0.966287 F\n0.352677 0.833407 0.035795 F\n0.365852 0.219766 0.663297 F\n0.856201 0.477578 0.913582 F\n0.178675 0.844189 0.466287 F\n0.668147 0.984767 0.917151 F\n0.328932 0.318983 0.042180 F\n0.747244 0.526108 0.035182 F\n0.477578 0.856201 0.413582 F\n0.647323 0.166593 0.964205 F\n0.331853 0.015233 0.082849 F\n0.522422 0.143799 0.586418 F\n0.500930 0.341423 0.586248 F\n0.861274 0.232359 0.656726 F\n0.660182 0.868017 0.458116 F\n0.219766 0.365852 0.163297 F\n0.138726 0.767641 0.343274 F\n0.143799 0.522422 0.086418 F\n0.833407 0.352677 0.535795 F\n0.339818 0.131983 0.541884 F\n0.232359 0.861274 0.156726 F\n0.134232 0.002815 0.079906 F\n0.681017 0.671068 0.457820 F\n0.526108 0.747244 0.535182 F\n0.997185 0.865768 0.420094 F\n0.318983 0.328932 0.542180 F\n0.026234 0.744284 0.540747 F\n0.473892 0.252756 0.464818 F\n0.984767 0.668147 0.417151 F\n0.821325 0.155811 0.533713 F\n0.868017 0.660182 0.958116 F\n0.658577 0.499070 0.913752 F\n0.252756 0.473892 0.964818 F\n0.341423 0.500930 0.086248 F\n0.780234 0.634148 0.836703 F\n0.865768 0.997185 0.920094 F\n0.634148 0.780234 0.336703 F\n0.499070 0.658577 0.413752 F\n0.166593 0.647323 0.464205 F\n0.155811 0.821325 0.033713 F\n0.671068 0.681017 0.957820 F\n0.973766 0.255716 0.459253 F\n0.767641 0.138726 0.843274 F\n",
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"spacegroup": 15
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{
"id": "mp-756103",
"created_at": "2022-09-04T14:46:12.836975Z",
"structure_string": "Y4 Hg2 O8\n1.0\n1.825008 6.863648 0.000000\n-1.825008 6.863648 0.000000\n0.000000 5.445883 8.578032\nY Hg O\n4 2 8\ndirect\n0.619283 0.619283 0.538217 Y\n0.159322 0.159322 0.200527 Y\n0.840678 0.840678 0.799473 Y\n0.380717 0.380717 0.461783 Y\n0.886638 0.886638 0.160818 Hg\n0.113362 0.113362 0.839182 Hg\n0.232593 0.232593 0.387723 O\n0.796692 0.796692 0.054648 O\n0.035023 0.035023 0.717633 O\n0.582211 0.582211 0.347253 O\n0.417789 0.417789 0.652747 O\n0.964977 0.964977 0.282367 O\n0.203308 0.203308 0.945352 O\n0.767407 0.767407 0.612277 O\n",
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],
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"formula_full": "Y4 Hg2 O8",
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},
{
"id": "mp-680615",
"created_at": "2022-09-04T14:46:12.859949Z",
"structure_string": "Sm4 In21 Pd10\n1.0\n2.265381 11.678251 0.000000\n-2.265381 11.678251 0.000000\n0.000000 9.882081 14.359798\nSm In Pd\n4 21 10\ndirect\n0.234984 0.221280 0.175061 Sm\n0.123257 0.119098 0.665790 Sm\n0.880902 0.876743 0.334210 Sm\n0.778720 0.765016 0.824939 Sm\n0.456976 0.460249 0.367416 In\n0.539751 0.543024 0.632584 In\n0.389972 0.378974 0.703999 In\n0.057295 0.068976 0.202386 In\n0.603368 0.596027 0.004712 In\n0.197112 0.203608 0.995783 In\n0.636021 0.625082 0.799514 In\n0.931024 0.942705 0.797614 In\n0.012711 0.013534 0.904336 In\n0.796392 0.802888 0.004217 In\n0.374918 0.363979 0.200486 In\n0.503087 0.496913 0.500000 In\n0.749801 0.745900 0.294047 In\n0.299181 0.298288 0.502116 In\n0.621026 0.610028 0.296001 In\n0.403973 0.396632 0.995288 In\n0.701712 0.700819 0.497884 In\n0.254100 0.250199 0.705953 In\n0.124176 0.103640 0.449453 In\n0.986466 0.987289 0.095664 In\n0.896360 0.875824 0.550547 In\n0.484241 0.500971 0.189824 Pd\n0.354579 0.339456 0.885022 Pd\n0.660544 0.645421 0.114978 Pd\n0.867132 0.858072 0.106164 Pd\n0.754531 0.747748 0.613758 Pd\n0.975442 0.975600 0.611095 Pd\n0.252252 0.245469 0.386242 Pd\n0.141928 0.132868 0.893836 Pd\n0.024400 0.024558 0.388905 Pd\n0.499029 0.515759 0.810176 Pd\n",
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"formula_full": "Sm4 In21 Pd10",
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},
{
"id": "mp-1200271",
"created_at": "2022-09-04T14:46:12.880731Z",
"structure_string": "Ag8 Pd24 Se8\n1.0\n8.775577 0.000000 0.000000\n0.000000 8.775577 0.000000\n0.000000 0.000000 8.775577\nAg Pd Se\n8 24 8\ndirect\n0.093665 0.906335 0.406335 Ag\n0.906335 0.406335 0.093665 Ag\n0.406335 0.093665 0.906335 Ag\n0.593665 0.593665 0.593665 Ag\n0.906335 0.093665 0.593665 Ag\n0.093665 0.593665 0.906335 Ag\n0.593665 0.906335 0.093665 Ag\n0.406335 0.406335 0.406335 Ag\n0.862454 0.086651 0.222514 Pd\n0.137546 0.586651 0.277486 Pd\n0.637546 0.913349 0.722514 Pd\n0.362454 0.413349 0.777486 Pd\n0.222514 0.862454 0.086651 Pd\n0.277486 0.137546 0.586651 Pd\n0.722514 0.637546 0.913349 Pd\n0.777486 0.362454 0.413349 Pd\n0.086651 0.222514 0.862454 Pd\n0.586651 0.277486 0.137546 Pd\n0.913349 0.722514 0.637546 Pd\n0.413349 0.777486 0.362454 Pd\n0.137546 0.913349 0.777486 Pd\n0.862454 0.413349 0.722514 Pd\n0.362454 0.086651 0.277486 Pd\n0.637546 0.586651 0.222514 Pd\n0.777486 0.137546 0.913349 Pd\n0.722514 0.862454 0.413349 Pd\n0.277486 0.362454 0.086651 Pd\n0.222514 0.637546 0.586651 Pd\n0.913349 0.777486 0.137546 Pd\n0.413349 0.722514 0.862454 Pd\n0.086651 0.277486 0.362454 Pd\n0.586651 0.222514 0.637546 Pd\n0.376825 0.623175 0.123175 Se\n0.623175 0.123175 0.376825 Se\n0.123175 0.376825 0.623175 Se\n0.876825 0.876825 0.876825 Se\n0.623175 0.376825 0.876825 Se\n0.376825 0.876825 0.623175 Se\n0.876825 0.623175 0.376825 Se\n0.123175 0.123175 0.123175 Se\n",
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],
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"formula_full": "Ag8 Pd24 Se8",
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