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{
"id": "mp-772432",
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"structure_string": "Fe2 H8 S4 O20\n1.0\n6.545598 0.000000 0.000000\n-2.937660 6.869703 0.000000\n-3.228408 -2.367377 9.684261\nFe H S O\n2 8 4 20\ndirect\n0.502363 0.480264 0.750999 Fe\n0.497637 0.519736 0.249001 Fe\n0.660541 0.198772 0.791194 H\n0.371731 0.082863 0.711868 H\n0.439493 0.178465 0.299500 H\n0.403800 0.159429 0.136598 H\n0.596200 0.840571 0.863402 H\n0.560507 0.821535 0.700500 H\n0.628269 0.917137 0.288132 H\n0.339459 0.801228 0.208806 H\n0.174131 0.275722 0.926294 S\n0.187620 0.269697 0.418482 S\n0.812380 0.730303 0.581518 S\n0.825869 0.724278 0.073706 S\n0.295346 0.147933 0.954752 O\n0.515888 0.210616 0.734869 O\n0.330892 0.158508 0.428603 O\n0.912810 0.165369 0.876184 O\n0.929801 0.140696 0.366155 O\n0.744097 0.566368 0.944313 O\n0.232364 0.383852 0.817803 O\n0.254533 0.395763 0.558826 O\n0.235350 0.410412 0.324199 O\n0.503174 0.244278 0.231837 O\n0.496826 0.755722 0.768163 O\n0.764650 0.589588 0.675801 O\n0.745467 0.604237 0.441174 O\n0.767636 0.616148 0.182197 O\n0.255903 0.433632 0.055687 O\n0.070199 0.859304 0.633845 O\n0.087190 0.834631 0.123816 O\n0.669108 0.841492 0.571397 O\n0.484112 0.789384 0.265131 O\n0.704654 0.852067 0.045248 O\n",
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{
"id": "mp-1238803",
"created_at": "2022-09-04T14:40:35.131882Z",
"structure_string": "Li4 Cr8 S16\n1.0\n3.467496 0.000000 0.000000\n0.000000 10.868377 0.000000\n0.000000 0.000000 12.394683\nLi Cr S\n4 8 16\ndirect\n0.250000 0.241866 0.338729 Li\n0.750000 0.758134 0.661271 Li\n0.750000 0.258134 0.838729 Li\n0.250000 0.741866 0.161271 Li\n0.250000 0.059418 0.116754 Cr\n0.750000 0.940582 0.883246 Cr\n0.750000 0.440582 0.616754 Cr\n0.250000 0.559418 0.383246 Cr\n0.250000 0.086579 0.600680 Cr\n0.750000 0.913421 0.399320 Cr\n0.750000 0.413421 0.100680 Cr\n0.250000 0.586579 0.899320 Cr\n0.750000 0.028858 0.712442 S\n0.250000 0.971142 0.287558 S\n0.250000 0.471142 0.212442 S\n0.750000 0.528858 0.787558 S\n0.250000 0.085056 0.927474 S\n0.750000 0.914944 0.072526 S\n0.750000 0.414944 0.427474 S\n0.250000 0.585056 0.572526 S\n0.750000 0.120218 0.471586 S\n0.250000 0.879782 0.528414 S\n0.250000 0.379782 0.971586 S\n0.750000 0.620218 0.028414 S\n0.750000 0.202498 0.162911 S\n0.250000 0.797502 0.837089 S\n0.250000 0.297502 0.662911 S\n0.750000 0.702498 0.337089 S\n",
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"formula_full": "Li4 Cr8 S16",
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{
"id": "mp-1191856",
"created_at": "2022-09-04T14:40:53.516958Z",
"structure_string": "In4 As4 Cl4 O10\n1.0\n6.843761 0.000000 0.000000\n-1.610169 7.461403 0.000000\n-2.341839 -3.469076 8.159807\nIn As Cl O\n4 4 4 10\ndirect\n0.401085 0.694746 0.523780 In\n0.598915 0.305254 0.476220 In\n0.852488 0.775908 0.338477 In\n0.147512 0.224092 0.661523 In\n0.889648 0.845474 0.751993 As\n0.110352 0.154526 0.248007 As\n0.702105 0.228907 0.797449 As\n0.297895 0.771093 0.202551 As\n0.236114 0.610277 0.718017 Cl\n0.763886 0.389723 0.281983 Cl\n0.753832 0.711356 0.044836 Cl\n0.246168 0.288644 0.955164 Cl\n0.837685 0.268902 0.657306 O\n0.162315 0.731098 0.342694 O\n0.541576 0.787568 0.350029 O\n0.458424 0.212432 0.649971 O\n0.660821 0.958914 0.731549 O\n0.339179 0.041086 0.268451 O\n0.686354 0.620771 0.614633 O\n0.313646 0.379229 0.385367 O\n0.991681 0.906388 0.604503 O\n0.008319 0.093612 0.395497 O\n",
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"volume": 416.67286490717396,
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"formula_full": "In4 As4 Cl4 O10",
"formula_reduced": "In2As2Cl2O5",
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},
{
"id": "mp-1044636",
"created_at": "2022-09-04T14:40:56.226229Z",
"structure_string": "Y4 Cu13 Si2 Sb2 O28\n1.0\n5.331444 -0.198125 1.297277\n1.343828 8.949599 0.325481\n-0.240549 -0.101138 12.582634\nY Cu Si Sb O\n4 13 2 2 28\ndirect\n0.085698 0.652843 0.407588 Y\n0.509605 0.346804 0.407111 Y\n0.916756 0.346023 0.592257 Y\n0.492917 0.652872 0.592789 Y\n0.919857 0.637429 0.744101 Cu\n0.658630 0.324891 0.119179 Cu\n0.333857 0.362276 0.744173 Cu\n0.079966 0.363555 0.255269 Cu\n0.340169 0.674104 0.881408 Cu\n0.309148 0.000592 0.380073 Cu\n0.222313 0.674095 0.118953 Cu\n0.002072 0.999704 0.000139 Cu\n0.430541 0.999320 0.142176 Cu\n0.778189 0.323980 0.880591 Cu\n0.663134 0.638048 0.255304 Cu\n0.574233 0.997990 0.855592 Cu\n0.685958 0.002012 0.618772 Cu\n0.237837 0.290328 0.999595 Si\n0.763093 0.709683 0.999714 Si\n0.864882 0.999975 0.271185 Sb\n0.134642 0.999491 0.728292 Sb\n0.700039 0.417497 0.248610 O\n0.106810 0.388974 0.421442 O\n0.940597 0.341422 0.000231 O\n0.289834 0.107149 0.999161 O\n0.895923 0.611123 0.579575 O\n0.297133 0.583077 0.751577 O\n0.975271 0.102689 0.611601 O\n0.024860 0.896006 0.387347 O\n0.715723 0.892576 0.998703 O\n0.134216 0.896520 0.147787 O\n0.307499 0.356244 0.108262 O\n0.048913 0.584529 0.249141 O\n0.409787 0.896529 0.611559 O\n0.719334 0.103768 0.148066 O\n0.583702 0.645117 0.108425 O\n0.059169 0.656408 0.000326 O\n0.282760 0.895724 0.850522 O\n0.866003 0.104494 0.850096 O\n0.587744 0.103207 0.387747 O\n0.115141 0.146154 0.276762 O\n0.878005 0.853830 0.727749 O\n0.415174 0.357088 0.891345 O\n0.391881 0.146209 0.723530 O\n0.528336 0.389410 0.578613 O\n0.692383 0.642276 0.891649 O\n0.607007 0.855476 0.274397 O\n0.949716 0.417741 0.751843 O\n0.474585 0.611636 0.421475 O\n",
"nsites": 49,
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],
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"formula_full": "Y4 Cu13 Si2 Sb2 O28",
"formula_reduced": "Y4Cu13Si2(SbO14)2",
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},
{
"id": "mp-1079645",
"created_at": "2022-09-04T14:40:32.278939Z",
"structure_string": "K2 Cd1 Sn1 Se4\n1.0\n-4.140206 4.140206 3.539849\n4.140206 -4.140206 3.539849\n4.140206 4.140206 -3.539848\nK Cd Sn Se\n2 1 1 4\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Sn\n0.935465 0.935465 0.338461 Se\n0.597004 0.597004 0.661539 Se\n0.402996 0.064535 0.000000 Se\n0.064535 0.402996 0.000000 Se\n",
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"volume": 242.7105356810374,
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"formula_full": "K2 Cd1 Sn1 Se4",
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"energy": -29.63942248,
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{
"id": "mp-763431",
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"structure_string": "Li1 Mn5 O3 F5\n1.0\n3.187685 5.562289 0.000000\n-3.187685 5.562289 0.000000\n0.000000 3.679097 5.250708\nLi Mn O F\n1 5 3 5\ndirect\n0.393306 0.393306 0.350821 Li\n0.022491 0.022491 0.008916 Mn\n0.715927 0.715927 0.774768 Mn\n0.863881 0.387439 0.360522 Mn\n0.387439 0.863881 0.360522 Mn\n0.376208 0.376208 0.869482 Mn\n0.601850 0.601850 0.615070 O\n0.610944 0.610944 0.152210 O\n0.150257 0.150257 0.137723 O\n0.128716 0.609356 0.618394 F\n0.609356 0.128716 0.618394 F\n0.619109 0.138202 0.135364 F\n0.138202 0.619109 0.135364 F\n0.132313 0.132313 0.612449 F\n",
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"formula_full": "Li1 Mn5 O3 F5",
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{
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"structure_string": "Ho4 Cd1 Se7\n1.0\n1.993490 6.642616 0.000000\n-1.993490 6.642616 0.000000\n0.000000 3.129116 11.722099\nHo Cd Se\n4 1 7\ndirect\n0.694225 0.694225 0.198700 Ho\n0.306499 0.306499 0.804012 Ho\n0.000032 0.000032 0.002397 Ho\n0.115210 0.115210 0.571411 Ho\n0.884060 0.884060 0.421833 Cd\n0.742168 0.742168 0.647229 Se\n0.257893 0.257893 0.350894 Se\n0.339683 0.339683 0.048932 Se\n0.660454 0.660454 0.948956 Se\n0.038044 0.038044 0.218056 Se\n0.961797 0.961797 0.785176 Se\n0.499936 0.499936 0.502403 Se\n",
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{
"id": "mp-560776",
"created_at": "2022-09-04T14:40:26.606585Z",
"structure_string": "Sr6 Cu6 P8 O32\n1.0\n2.502996 9.180976 0.000000\n-2.502996 9.180976 0.000000\n0.000000 7.960130 15.517132\nSr Cu P O\n6 6 8 32\ndirect\n0.846716 0.457021 0.363040 Sr\n0.542979 0.153284 0.136960 Sr\n0.287809 0.712191 0.750000 Sr\n0.712191 0.287809 0.250000 Sr\n0.457021 0.846716 0.863040 Sr\n0.153284 0.542979 0.636960 Sr\n0.162963 0.636006 0.969909 Cu\n0.636006 0.162963 0.469909 Cu\n0.363994 0.837037 0.530091 Cu\n0.837037 0.363994 0.030091 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.500000 0.500000 Cu\n0.184762 0.781228 0.101189 P\n0.476549 0.961646 0.619789 P\n0.961646 0.476549 0.119789 P\n0.038354 0.523451 0.880211 P\n0.523451 0.038354 0.380211 P\n0.815238 0.218772 0.898811 P\n0.218772 0.815238 0.398811 P\n0.781228 0.184762 0.601189 P\n0.199097 0.303237 0.404031 O\n0.688368 0.130905 0.577482 O\n0.629482 0.242194 0.969887 O\n0.212586 0.355923 0.046222 O\n0.242194 0.629482 0.469887 O\n0.696763 0.800903 0.095969 O\n0.644077 0.787414 0.453778 O\n0.303237 0.199097 0.904031 O\n0.757806 0.370518 0.530113 O\n0.348686 0.920289 0.622310 O\n0.920289 0.348686 0.122310 O\n0.130905 0.688368 0.077482 O\n0.393671 0.699677 0.312363 O\n0.355923 0.212586 0.546222 O\n0.883947 0.100697 0.113784 O\n0.397774 0.036890 0.705253 O\n0.963110 0.602226 0.794747 O\n0.651314 0.079711 0.377690 O\n0.602226 0.963110 0.294747 O\n0.100697 0.883947 0.613784 O\n0.606329 0.300323 0.687637 O\n0.869095 0.311632 0.922518 O\n0.800903 0.696763 0.595969 O\n0.311632 0.869095 0.422518 O\n0.116053 0.899303 0.886216 O\n0.699677 0.393671 0.812363 O\n0.899303 0.116053 0.386216 O\n0.370518 0.757806 0.030113 O\n0.079711 0.651314 0.877690 O\n0.300323 0.606329 0.187637 O\n0.787414 0.644077 0.953778 O\n0.036890 0.397774 0.205253 O\n",
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"formula_full": "Sr6 Cu6 P8 O32",
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{
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"created_at": "2022-09-04T14:40:20.870417Z",
"structure_string": "Mg3 Mo1 O4\n1.0\n4.466324 0.000000 0.000000\n0.000000 4.466324 0.000000\n0.000000 0.000000 4.466324\nMg Mo O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Mo\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n",
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"formula_full": "Mg3 Mo1 O4",
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