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{
"id": "mp-1219595",
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"structure_string": "Rb2 Hg2 Sb2 Te6\n1.0\n2.294981 -8.069159 0.000000\n2.294981 8.069159 0.000000\n0.000000 0.000000 12.027880\nRb Hg Sb Te\n2 2 2 6\ndirect\n0.249657 0.750343 0.246501 Rb\n0.750343 0.249657 0.746501 Rb\n0.550031 0.449969 0.255128 Hg\n0.449969 0.550031 0.755128 Hg\n0.989410 0.010590 0.011537 Sb\n0.010590 0.989410 0.511537 Sb\n0.636129 0.363871 0.459469 Te\n0.376905 0.623095 0.540455 Te\n0.623095 0.376905 0.040455 Te\n0.363871 0.636129 0.959469 Te\n0.934410 0.065590 0.242111 Te\n0.065590 0.934410 0.742111 Te\n",
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{
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"structure_string": "Sn12 B4 F36\n1.0\n7.790065 0.000000 0.000000\n0.000000 10.549529 0.000000\n0.000000 1.379895 10.871768\nSn B F\n12 4 36\ndirect\n0.600514 0.315867 0.059860 Sn\n0.100514 0.684133 0.440140 Sn\n0.399486 0.684133 0.940140 Sn\n0.899486 0.315867 0.559860 Sn\n0.362399 0.201844 0.444270 Sn\n0.862399 0.798156 0.055730 Sn\n0.637601 0.798156 0.555730 Sn\n0.137601 0.201844 0.944270 Sn\n0.834916 0.058087 0.314781 Sn\n0.334916 0.941913 0.185219 Sn\n0.165084 0.941913 0.685219 Sn\n0.665084 0.058087 0.814781 Sn\n0.075086 0.407870 0.196565 B\n0.575086 0.592130 0.303435 B\n0.924914 0.592130 0.803435 B\n0.424914 0.407870 0.696565 B\n0.547432 0.460478 0.325176 F\n0.047432 0.539522 0.174824 F\n0.452568 0.539522 0.674824 F\n0.952568 0.460478 0.825176 F\n0.224953 0.373278 0.134477 F\n0.724953 0.626722 0.365523 F\n0.775047 0.626722 0.865523 F\n0.275047 0.373278 0.634477 F\n0.386382 0.040972 0.593379 F\n0.886382 0.959028 0.906621 F\n0.613618 0.959028 0.406621 F\n0.113618 0.040972 0.093379 F\n0.239485 0.070955 0.827263 F\n0.739485 0.929045 0.672737 F\n0.760515 0.929045 0.172737 F\n0.260515 0.070955 0.327263 F\n0.873331 0.176579 0.721737 F\n0.373331 0.823421 0.778263 F\n0.126669 0.823421 0.278263 F\n0.626669 0.176579 0.221737 F\n0.099426 0.176086 0.526663 F\n0.599426 0.823914 0.973337 F\n0.900574 0.823914 0.473337 F\n0.400574 0.176086 0.026663 F\n0.753456 0.195080 0.966328 F\n0.253456 0.804920 0.533672 F\n0.246544 0.804920 0.033672 F\n0.746544 0.195080 0.466328 F\n0.567283 0.339197 0.654325 F\n0.067283 0.660803 0.845675 F\n0.432717 0.660803 0.345675 F\n0.932717 0.339197 0.154325 F\n0.404580 0.368800 0.825807 F\n0.904580 0.631200 0.674193 F\n0.595420 0.631200 0.174193 F\n0.095420 0.368800 0.325807 F\n",
"nsites": 52,
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"formula_full": "Sn12 B4 F36",
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{
"id": "mp-1194403",
"created_at": "2022-09-04T14:42:55.752614Z",
"structure_string": "Pd2 Pb4 Se4 Cl4 O12\n1.0\n5.346152 0.000000 0.000000\n0.000000 8.540434 0.000000\n0.000000 7.577255 10.941570\nPd Pb Se Cl O\n2 4 4 4 12\ndirect\n0.500000 0.500000 0.000000 Pd\n0.000000 0.500000 0.500000 Pd\n0.555778 0.163785 0.804798 Pb\n0.055778 0.836215 0.695202 Pb\n0.444222 0.836215 0.195202 Pb\n0.944222 0.163785 0.304798 Pb\n0.037313 0.788299 0.976887 Se\n0.537313 0.211701 0.523113 Se\n0.962687 0.211701 0.023113 Se\n0.462687 0.788299 0.476887 Se\n0.071235 0.441175 0.690875 Cl\n0.571235 0.558825 0.809125 Cl\n0.928765 0.558825 0.309125 Cl\n0.428765 0.441175 0.190875 Cl\n0.878328 0.937256 0.840040 O\n0.378328 0.062744 0.659960 O\n0.121672 0.062744 0.159960 O\n0.621672 0.937256 0.340040 O\n0.200736 0.674617 0.920008 O\n0.700736 0.325383 0.579992 O\n0.799264 0.325383 0.079992 O\n0.299264 0.674617 0.420008 O\n0.263813 0.931009 0.977922 O\n0.763813 0.068991 0.522078 O\n0.736187 0.068991 0.022078 O\n0.236187 0.931009 0.477922 O\n",
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"formula_full": "Pd2 Pb4 Se4 Cl4 O12",
"formula_reduced": "PdPb2Se2(ClO3)2",
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{
"id": "mp-755013",
"created_at": "2022-09-04T14:42:56.082886Z",
"structure_string": "Li5 Ta1 O5\n1.0\n2.015591 4.938846 0.000000\n-2.015591 4.938846 0.000000\n0.000000 1.895773 5.566551\nLi Ta O\n5 1 5\ndirect\n0.713919 0.713919 0.655388 Li\n0.692317 0.692317 0.141081 Li\n0.000000 0.000000 0.500000 Li\n0.307683 0.307683 0.858919 Li\n0.286081 0.286081 0.344612 Li\n0.000000 0.000000 0.000000 Ta\n0.855808 0.855808 0.825947 O\n0.843092 0.843092 0.316427 O\n0.500000 0.500000 0.000000 O\n0.156908 0.156908 0.683573 O\n0.144192 0.144192 0.174053 O\n",
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"elements": [
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"density_atomic": 0.09925413347573837,
"volume": 110.82661864847003,
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"formula_full": "Li5 Ta1 O5",
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{
"id": "mp-768965",
"created_at": "2022-09-04T14:42:56.095191Z",
"structure_string": "Ba8 Y8 Cl40\n1.0\n24.054426 0.000000 0.000000\n0.000000 7.216993 0.000000\n0.000000 6.693652 9.888586\nBa Y Cl\n8 8 40\ndirect\n0.542697 0.395069 0.756193 Ba\n0.266086 0.825220 0.492013 Ba\n0.042697 0.604931 0.743807 Ba\n0.766086 0.174780 0.007987 Ba\n0.233914 0.825220 0.992013 Ba\n0.957303 0.395069 0.256193 Ba\n0.733914 0.174780 0.507987 Ba\n0.457303 0.604931 0.243807 Ba\n0.370413 0.299585 0.964082 Y\n0.870413 0.700415 0.535918 Y\n0.106962 0.094947 0.132812 Y\n0.606962 0.905053 0.367188 Y\n0.393038 0.094947 0.632812 Y\n0.893038 0.905053 0.867188 Y\n0.129587 0.299585 0.464082 Y\n0.629587 0.700415 0.035918 Y\n0.119967 0.128772 0.904277 Cl\n0.363880 0.514079 0.505523 Cl\n0.161234 0.512137 0.569920 Cl\n0.920707 0.343482 0.756609 Cl\n0.588987 0.927030 0.140758 Cl\n0.345631 0.891551 0.165462 Cl\n0.276268 0.338044 0.838300 Cl\n0.209960 0.950631 0.207071 Cl\n0.972325 0.778660 0.443681 Cl\n0.503693 0.778138 0.435043 Cl\n0.776268 0.661956 0.661700 Cl\n0.003693 0.221862 0.064957 Cl\n0.472325 0.221340 0.056319 Cl\n0.709960 0.049369 0.292929 Cl\n0.420707 0.656518 0.743391 Cl\n0.661234 0.487863 0.930080 Cl\n0.845631 0.108449 0.334538 Cl\n0.088987 0.072970 0.359242 Cl\n0.863880 0.485921 0.994477 Cl\n0.619967 0.871228 0.595723 Cl\n0.380033 0.128772 0.404277 Cl\n0.136120 0.514079 0.005523 Cl\n0.911013 0.927030 0.640758 Cl\n0.154369 0.891551 0.665462 Cl\n0.338766 0.512137 0.069920 Cl\n0.579293 0.343482 0.256609 Cl\n0.290040 0.950631 0.707071 Cl\n0.527675 0.778660 0.943681 Cl\n0.996307 0.778138 0.935043 Cl\n0.223732 0.338044 0.338300 Cl\n0.496307 0.221862 0.564957 Cl\n0.027675 0.221340 0.556319 Cl\n0.790040 0.049369 0.792929 Cl\n0.723732 0.661956 0.161700 Cl\n0.654369 0.108449 0.834538 Cl\n0.411013 0.072970 0.859242 Cl\n0.079293 0.656518 0.243391 Cl\n0.838766 0.487863 0.430080 Cl\n0.636120 0.485921 0.494477 Cl\n0.880033 0.871228 0.095723 Cl\n",
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{
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"structure_string": "K1 Ca1 La1 W1 O6\n1.0\n0.000000 -4.299518 -4.299518\n4.299518 0.000000 -4.299518\n4.299518 -4.299518 -0.000000\nK Ca La W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 Ca\n-0.000000 -0.000000 0.000000 La\n0.500000 0.500000 0.500000 W\n0.726786 0.273214 0.273214 O\n0.273214 0.726786 0.726786 O\n0.726786 0.273214 0.726786 O\n0.273214 0.726786 0.273214 O\n0.726786 0.726786 0.273214 O\n0.273214 0.273214 0.726786 O\n",
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"formula_full": "K1 Ca1 La1 W1 O6",
"formula_reduced": "KCaLaWO6",
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{
"id": "mp-1031378",
"created_at": "2022-09-04T14:42:55.799943Z",
"structure_string": "Mg6 Sn1 Bi1 O8\n1.0\n9.230209 -0.000000 -0.000000\n-0.000000 4.645518 0.000000\n0.000000 0.000000 4.645518\nMg Sn Bi O\n6 1 1 8\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.244256 -0.000000 0.500000 Mg\n0.755744 0.000000 0.500000 Mg\n0.244256 0.500000 0.000000 Mg\n0.755744 0.500000 -0.000000 Mg\n0.000000 0.000000 0.000000 Sn\n0.500000 0.000000 0.000000 Bi\n0.245510 -0.000000 0.000000 O\n0.754490 0.000000 -0.000000 O\n0.245563 0.500000 0.500000 O\n0.754437 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"volume": 199.1956404122656,
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"formula_full": "Mg6 Sn1 Bi1 O8",
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"energy": -92.21129554,
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{
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"structure_string": "Rb8 Pr4 Cl20\n1.0\n8.391860 0.000000 0.000000\n0.000000 9.022791 0.000000\n0.000000 0.000000 13.472059\nRb Pr Cl\n8 4 20\ndirect\n0.442324 0.506189 0.670820 Rb\n0.942324 0.493811 0.829180 Rb\n0.557676 0.006189 0.329180 Rb\n0.057676 0.993811 0.170820 Rb\n0.942324 0.006189 0.829180 Rb\n0.442324 0.993811 0.670820 Rb\n0.057676 0.506189 0.170820 Rb\n0.557676 0.493811 0.329180 Rb\n0.928547 0.750000 0.504913 Pr\n0.428547 0.250000 0.995087 Pr\n0.071453 0.250000 0.495087 Pr\n0.571453 0.750000 0.004913 Pr\n0.338096 0.957813 0.929196 Cl\n0.838096 0.042187 0.570804 Cl\n0.661904 0.457813 0.070804 Cl\n0.161904 0.542187 0.429196 Cl\n0.661904 0.042187 0.070804 Cl\n0.161904 0.957813 0.429196 Cl\n0.338096 0.542187 0.929196 Cl\n0.838096 0.457813 0.570804 Cl\n0.385034 0.750000 0.177117 Cl\n0.885034 0.250000 0.322883 Cl\n0.614966 0.250000 0.822883 Cl\n0.114966 0.750000 0.677117 Cl\n0.093162 0.250000 0.989624 Cl\n0.593162 0.750000 0.510376 Cl\n0.906838 0.750000 0.010376 Cl\n0.406838 0.250000 0.489624 Cl\n0.652424 0.750000 0.802951 Cl\n0.152424 0.250000 0.697049 Cl\n0.347576 0.250000 0.197049 Cl\n0.847576 0.750000 0.302951 Cl\n",
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{
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"structure_string": "Sm1 Y1 Hg2\n1.0\n0.000000 3.771884 3.771884\n3.771884 0.000000 3.771884\n3.771884 3.771884 0.000000\nSm Y Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
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"structure_string": "Cd10 H36 C16 N40 Cl8 O4\n1.0\n10.420484 0.000000 0.000000\n0.000000 9.278190 0.000000\n0.000000 1.171599 14.313789\nCd H C N Cl O\n10 36 16 40 8 4\ndirect\n0.542885 0.973332 0.120183 Cd\n0.457115 0.026668 0.879817 Cd\n0.042885 0.026668 0.379817 Cd\n0.957115 0.973332 0.620183 Cd\n0.000000 0.500000 0.000000 Cd\n0.500000 0.500000 0.500000 Cd\n0.676429 0.312575 0.013751 Cd\n0.323571 0.687425 0.986249 Cd\n0.176429 0.687425 0.486249 Cd\n0.823571 0.312575 0.513751 Cd\n0.296999 0.969722 0.040595 H\n0.703001 0.030278 0.959405 H\n0.796999 0.030278 0.459405 H\n0.203001 0.969722 0.540595 H\n0.450343 0.658931 0.167392 H\n0.549657 0.341069 0.832608 H\n0.950343 0.341069 0.332608 H\n0.049657 0.658931 0.667392 H\n0.255338 0.993027 0.208321 H\n0.744662 0.006973 0.791679 H\n0.755338 0.006973 0.291679 H\n0.244662 0.993027 0.708321 H\n0.164373 0.850619 0.244115 H\n0.835627 0.149381 0.755885 H\n0.664373 0.149381 0.255885 H\n0.335627 0.850619 0.744115 H\n0.861822 0.950135 0.092196 H\n0.138178 0.049865 0.907804 H\n0.361822 0.049865 0.407804 H\n0.638178 0.950135 0.592196 H\n0.703978 0.776146 0.264023 H\n0.296022 0.223854 0.735977 H\n0.203978 0.223854 0.235977 H\n0.796022 0.776146 0.764023 H\n0.969722 0.503873 0.373306 H\n0.030278 0.496127 0.626694 H\n0.469722 0.496127 0.126694 H\n0.530278 0.503873 0.873306 H\n0.703931 0.695969 0.372910 H\n0.296069 0.304031 0.627090 H\n0.203931 0.304031 0.127090 H\n0.796069 0.695969 0.872910 H\n0.967463 0.831869 0.049030 H\n0.032537 0.168131 0.950970 H\n0.467463 0.168131 0.450970 H\n0.532537 0.831869 0.549030 H\n0.613662 0.636494 0.093688 C\n0.386338 0.363506 0.906312 C\n0.113662 0.363506 0.406312 C\n0.886338 0.636494 0.593688 C\n0.341208 0.849809 0.301993 C\n0.658792 0.150191 0.698007 C\n0.841208 0.150191 0.198007 C\n0.158792 0.849809 0.801993 C\n0.787985 0.752925 0.067556 C\n0.212015 0.247075 0.932444 C\n0.287985 0.247075 0.432444 C\n0.712015 0.752925 0.567556 C\n0.533804 0.781987 0.330725 C\n0.466196 0.218013 0.669275 C\n0.033804 0.218013 0.169275 C\n0.966196 0.781987 0.830725 C\n0.874195 0.864384 0.053682 N\n0.125805 0.135616 0.946318 N\n0.374195 0.135616 0.446318 N\n0.625805 0.864384 0.553682 N\n0.961288 0.286259 0.102861 N\n0.038712 0.713741 0.897139 N\n0.461288 0.713741 0.397139 N\n0.538712 0.286259 0.602861 N\n0.665942 0.776924 0.329185 N\n0.334058 0.223076 0.670815 N\n0.165942 0.223076 0.170815 N\n0.834058 0.776924 0.829185 N\n0.232923 0.921446 0.263784 N\n0.767077 0.078554 0.736216 N\n0.732923 0.078554 0.236216 N\n0.267077 0.921446 0.763784 N\n0.484577 0.605405 0.113177 N\n0.515423 0.394595 0.886823 N\n0.984577 0.394595 0.386823 N\n0.015423 0.605405 0.613177 N\n0.694391 0.544067 0.060067 N\n0.305609 0.455933 0.939933 N\n0.194391 0.455933 0.439933 N\n0.805609 0.544067 0.560067 N\n0.836601 0.238660 0.120603 N\n0.163399 0.761340 0.879397 N\n0.336601 0.761340 0.379397 N\n0.663399 0.238660 0.620603 N\n0.463085 0.867549 0.267508 N\n0.536915 0.132451 0.732492 N\n0.963085 0.132451 0.232492 N\n0.036915 0.867549 0.767508 N\n0.809210 0.618917 0.043180 N\n0.190790 0.381083 0.956820 N\n0.309210 0.381083 0.456820 N\n0.690790 0.618917 0.543180 N\n0.666339 0.769457 0.101122 N\n0.333661 0.230543 0.898878 N\n0.166339 0.230543 0.398878 N\n0.833661 0.769457 0.601122 N\n0.652187 0.361779 0.379031 Cl\n0.347813 0.638221 0.620969 Cl\n0.152187 0.638221 0.120969 Cl\n0.847813 0.361779 0.879031 Cl\n0.978534 0.758587 0.361355 Cl\n0.021466 0.241413 0.638645 Cl\n0.478534 0.241413 0.138645 Cl\n0.521466 0.758587 0.861355 Cl\n0.374230 0.918497 0.023410 O\n0.625770 0.081503 0.976590 O\n0.874230 0.081503 0.476590 O\n0.125770 0.918497 0.523410 O\n",
"nsites": 114,
"nelements": 6,
"elements": [
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"H",
"C",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cd-Cl-H-N-O",
"density": 2.71231118186937,
"density_atomic": 0.08237569418572749,
"volume": 1383.9033604132198,
"volume_molar": 7.310579679513529,
"formula_full": "Cd10 H36 C16 N40 Cl8 O4",
"formula_reduced": "Cd5H18C8N20(Cl2O)2",
"formula_anonymous": "A2B4C5D8E18F20",
"energy": -683.5087493000001,
"energy_per_atom": -5.995690783333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -680.7607493,
"band_gap": 2.8508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.953000Z",
"spacegroup": 14
},
{
"id": "mp-1180900",
"created_at": "2022-09-04T14:42:55.875172Z",
"structure_string": "K1 Cu3 Pb1 Se4\n1.0\n6.399158 0.000000 0.000000\n0.000000 6.399158 0.000000\n0.000000 0.000000 6.399158\nK Cu Pb Se\n1 3 1 4\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.000000 0.000000 0.000000 Pb\n0.231600 0.231600 0.231600 Se\n0.768400 0.768400 0.231600 Se\n0.231600 0.768400 0.768400 Se\n0.768400 0.231600 0.768400 Se\n",
"nsites": 9,
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"elements": [
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"Cu",
"Pb",
"Se"
],
"chemical_system": "Cu-K-Pb-Se",
"density": 4.770309255545782,
"density_atomic": 0.034345829476830764,
"volume": 262.0405486515118,
"volume_molar": 17.533834097855916,
"formula_full": "K1 Cu3 Pb1 Se4",
"formula_reduced": "KCu3PbSe4",
"formula_anonymous": "ABC3D4",
"energy": -33.35566185,
"energy_per_atom": -3.7061846499999995,
"energy_above_hull": null,
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"energy_uncorrected": -31.46766185,
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"updated_at": "2021-11-28T01:36:10.768000Z",
"spacegroup": 215
},
{
"id": "mp-3872",
"created_at": "2022-09-04T14:42:55.882377Z",
"structure_string": "Mg4 Al8 S16\n1.0\n5.951957 0.000000 0.000000\n0.000000 7.273082 0.000000\n0.000000 0.000000 12.644641\nMg Al S\n4 8 16\ndirect\n0.001808 0.750000 0.265174 Mg\n0.501808 0.250000 0.234826 Mg\n0.998192 0.250000 0.734826 Mg\n0.498192 0.750000 0.765174 Mg\n0.590736 0.750000 0.084783 Al\n0.090736 0.250000 0.415217 Al\n0.409264 0.250000 0.915217 Al\n0.909264 0.750000 0.584783 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.500000 0.500000 Al\n0.212920 0.750000 0.084265 S\n0.712920 0.250000 0.415735 S\n0.787080 0.250000 0.915735 S\n0.287080 0.750000 0.584265 S\n0.728406 0.750000 0.426131 S\n0.228406 0.250000 0.073869 S\n0.271594 0.250000 0.573869 S\n0.771594 0.750000 0.926131 S\n0.761176 0.995157 0.157915 S\n0.261176 0.004843 0.342085 S\n0.238824 0.495157 0.842085 S\n0.738824 0.504843 0.657915 S\n0.238824 0.004843 0.842085 S\n0.738824 0.995157 0.657915 S\n0.761176 0.504843 0.157915 S\n0.261176 0.495157 0.342085 S\n",
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"elements": [
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],
"chemical_system": "Al-Mg-S",
"density": 2.5061289762714885,
"density_atomic": 0.05115325319131,
"volume": 547.3747660834343,
"volume_molar": 11.772742463666129,
"formula_full": "Mg4 Al8 S16",
"formula_reduced": "Mg(AlS2)2",
"formula_anonymous": "AB2C4",
"energy": -143.93534776,
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"updated_at": "2021-11-28T01:35:55.129000Z",
"spacegroup": 62
}
]
}