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{
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{
"id": "mp-1233978",
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"structure_string": "Sr4 Mg1 S4 O16\n1.0\n0.000000 0.000000 5.224654\n4.687277 0.078918 0.000000\n0.267227 17.496097 0.000000\nSr Mg S O\n4 1 4 16\ndirect\n0.250000 0.278314 0.581034 Sr\n0.250000 0.267604 0.179251 Sr\n0.750000 0.724380 0.418482 Sr\n0.750000 0.751163 0.820671 Sr\n0.250000 0.773342 0.998105 Mg\n0.250000 0.313768 0.801821 S\n0.250000 0.167070 0.393635 S\n0.750000 0.704470 0.196712 S\n0.750000 0.835418 0.605703 S\n0.750000 0.386332 0.190421 O\n0.750000 0.152423 0.606270 O\n0.250000 0.633392 0.807247 O\n0.250000 0.850193 0.392415 O\n0.750000 0.707427 0.683294 O\n0.750000 0.786157 0.277487 O\n0.250000 0.297320 0.316251 O\n0.250000 0.230593 0.721124 O\n0.012859 0.207554 0.841286 O\n0.482689 0.257441 0.437384 O\n0.512461 0.812591 0.157497 O\n0.982522 0.744122 0.561927 O\n0.987539 0.812591 0.157497 O\n0.517478 0.744122 0.561927 O\n0.487141 0.207554 0.841286 O\n0.017311 0.257441 0.437384 O\n",
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{
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"structure_string": "Ba2 Pr4 Cu2 O10\n1.0\n6.820168 0.000000 0.000000\n0.000000 6.820168 0.000000\n0.000000 0.000000 5.902723\nBa Pr Cu O\n2 4 2 10\ndirect\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Ba\n0.326807 0.826807 0.500000 Pr\n0.826807 0.673193 0.500000 Pr\n0.173193 0.326807 0.500000 Pr\n0.673193 0.173193 0.500000 Pr\n0.000000 0.500000 0.000000 Cu\n0.500000 0.000000 0.000000 Cu\n0.138600 0.638600 0.241866 O\n0.861400 0.361400 0.241866 O\n0.361400 0.138600 0.241866 O\n0.638600 0.861400 0.241866 O\n0.138600 0.638600 0.758134 O\n0.638600 0.861400 0.758134 O\n0.361400 0.138600 0.758134 O\n0.861400 0.361400 0.758134 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n",
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"elements": [
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],
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"density": 6.80615936619933,
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"volume": 274.5633396396074,
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"formula_full": "Ba2 Pr4 Cu2 O10",
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"formula_anonymous": "ABC2D5",
"energy": -133.55781365,
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{
"id": "mp-1195126",
"created_at": "2022-09-04T14:42:08.090465Z",
"structure_string": "Mn4 Sb12 Xe4 F92\n1.0\n10.948137 0.000000 0.000000\n0.000000 11.399927 0.000000\n0.000000 0.000000 16.213055\nMn Sb Xe F\n4 12 4 92\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.296872 0.794527 0.987823 Sb\n0.796872 0.705473 0.512177 Sb\n0.703128 0.205473 0.487823 Sb\n0.203128 0.294527 0.012177 Sb\n0.703128 0.205473 0.012177 Sb\n0.203128 0.294527 0.487823 Sb\n0.296872 0.794527 0.512177 Sb\n0.796872 0.705473 0.987823 Sb\n0.996808 0.958660 0.250000 Sb\n0.496808 0.541340 0.250000 Sb\n0.003192 0.041340 0.750000 Sb\n0.503192 0.458660 0.750000 Sb\n0.448091 0.954224 0.250000 Xe\n0.948091 0.545776 0.250000 Xe\n0.551909 0.045776 0.750000 Xe\n0.051909 0.454224 0.750000 Xe\n0.553920 0.091576 0.250000 F\n0.053920 0.408424 0.250000 F\n0.446080 0.908424 0.750000 F\n0.946080 0.591576 0.750000 F\n0.564284 0.902233 0.165722 F\n0.064284 0.597767 0.334278 F\n0.435716 0.097767 0.665722 F\n0.935716 0.402233 0.834278 F\n0.435716 0.097767 0.834278 F\n0.935716 0.402233 0.665722 F\n0.564284 0.902233 0.334278 F\n0.064284 0.597767 0.165722 F\n0.362455 0.047094 0.166126 F\n0.862455 0.452906 0.333874 F\n0.637545 0.952906 0.666126 F\n0.137545 0.547094 0.833874 F\n0.637545 0.952906 0.833874 F\n0.137545 0.547094 0.666126 F\n0.362455 0.047094 0.333874 F\n0.862455 0.452906 0.166126 F\n0.419089 0.903172 0.957944 F\n0.919089 0.596828 0.542056 F\n0.580911 0.096828 0.457944 F\n0.080911 0.403172 0.042056 F\n0.580911 0.096828 0.042056 F\n0.080911 0.403172 0.457944 F\n0.419089 0.903172 0.542056 F\n0.919089 0.596828 0.957944 F\n0.175642 0.685909 0.021673 F\n0.675642 0.814091 0.478327 F\n0.824358 0.314091 0.521673 F\n0.324358 0.185909 0.978327 F\n0.824358 0.314091 0.978327 F\n0.324358 0.185909 0.521673 F\n0.175642 0.685909 0.478327 F\n0.675642 0.814091 0.021673 F\n0.253104 0.773211 0.875744 F\n0.753104 0.726789 0.624256 F\n0.746896 0.226789 0.375744 F\n0.246896 0.273211 0.124256 F\n0.746896 0.226789 0.124256 F\n0.246896 0.273211 0.375744 F\n0.253104 0.773211 0.624256 F\n0.753104 0.726789 0.875744 F\n0.338706 0.815820 0.101912 F\n0.838706 0.684180 0.398088 F\n0.661294 0.184180 0.601912 F\n0.161294 0.315820 0.898088 F\n0.661294 0.184180 0.898088 F\n0.161294 0.315820 0.601912 F\n0.338706 0.815820 0.398088 F\n0.838706 0.684180 0.101912 F\n0.175988 0.922223 0.996893 F\n0.675988 0.577777 0.503107 F\n0.824012 0.077777 0.496893 F\n0.324012 0.422223 0.003107 F\n0.824012 0.077777 0.003107 F\n0.324012 0.422223 0.496893 F\n0.175988 0.922223 0.503107 F\n0.675988 0.577777 0.996893 F\n0.415910 0.665195 0.979697 F\n0.915910 0.834805 0.520303 F\n0.584090 0.334805 0.479697 F\n0.084090 0.165195 0.020303 F\n0.584090 0.334805 0.020303 F\n0.084090 0.165195 0.479697 F\n0.415910 0.665195 0.520303 F\n0.915910 0.834805 0.979697 F\n0.826831 0.987491 0.250000 F\n0.326831 0.512509 0.250000 F\n0.173169 0.012509 0.750000 F\n0.673169 0.487491 0.750000 F\n0.036343 0.119551 0.250000 F\n0.536343 0.380449 0.250000 F\n0.963657 0.880449 0.750000 F\n0.463657 0.619551 0.750000 F\n0.962057 0.792180 0.250000 F\n0.462057 0.707820 0.250000 F\n0.037943 0.207820 0.750000 F\n0.537943 0.292180 0.750000 F\n0.166711 0.918104 0.250000 F\n0.666711 0.581896 0.250000 F\n0.833289 0.081896 0.750000 F\n0.333289 0.418104 0.750000 F\n0.997897 0.957040 0.129319 F\n0.497897 0.542960 0.370681 F\n0.002103 0.042960 0.629319 F\n0.502103 0.457040 0.870681 F\n0.002103 0.042960 0.870681 F\n0.502103 0.457040 0.629319 F\n0.997897 0.957040 0.370681 F\n0.497897 0.542960 0.129319 F\n",
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"elements": [
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"chemical_system": "F-Mn-Sb-Xe",
"density": 3.2446460646291926,
"density_atomic": 0.055349139455248136,
"volume": 2023.518361844744,
"volume_molar": 10.880278933458628,
"formula_full": "Mn4 Sb12 Xe4 F92",
"formula_reduced": "MnSb3XeF23",
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"energy": -511.39213666,
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"spacegroup": 62
},
{
"id": "mp-1096291",
"created_at": "2022-09-04T14:42:08.095426Z",
"structure_string": "Sc2 Tl1 Au1\n1.0\n-5.584962 6.442524 8.859649\n5.584962 -6.442524 8.859649\n5.584962 6.442524 -8.859649\nSc Tl Au\n2 1 1\ndirect\n0.000000 0.238673 0.238673 Sc\n0.000000 0.761327 0.761327 Sc\n0.000000 0.500000 0.500000 Tl\n0.000000 0.000000 0.000000 Au\n",
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"elements": [
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],
"chemical_system": "Au-Sc-Tl",
"density": 0.639748421033197,
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"volume": 1275.125043424258,
"volume_molar": 191.9745624525498,
"formula_full": "Sc2 Tl1 Au1",
"formula_reduced": "Sc2TlAu",
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"spacegroup": 71
},
{
"id": "mp-1245628",
"created_at": "2022-09-04T14:42:08.098461Z",
"structure_string": "Y2 Al2 N4\n1.0\n5.215985 -0.258018 0.347920\n-2.562821 4.756217 0.000000\n-5.306327 -2.859240 3.855490\nY Al N\n2 2 4\ndirect\n0.000000 0.500000 0.750000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.250000 Al\n0.000000 0.000000 0.000000 Al\n0.500000 0.058960 0.125000 N\n0.500000 0.941040 0.625000 N\n0.382081 0.441040 0.316040 N\n0.617919 0.558960 0.933960 N\n",
"nsites": 8,
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"elements": [
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"formula_full": "Y2 Al2 N4",
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},
{
"id": "mp-1219424",
"created_at": "2022-09-04T14:42:08.104062Z",
"structure_string": "Sm12 Si6 Ni4\n1.0\n4.441149 0.000000 0.000000\n0.000000 11.532294 0.000000\n0.000000 5.534180 10.178194\nSm Si Ni\n12 6 4\ndirect\n0.000000 0.240185 0.782651 Sm\n0.000000 0.782581 0.981687 Sm\n0.000000 0.980096 0.241529 Sm\n0.500000 0.750138 0.226138 Sm\n0.500000 0.228496 0.023923 Sm\n0.500000 0.020088 0.758715 Sm\n0.000000 0.861442 0.623453 Sm\n0.000000 0.617535 0.513388 Sm\n0.000000 0.516756 0.863625 Sm\n0.500000 0.133106 0.382607 Sm\n0.500000 0.374337 0.487999 Sm\n0.500000 0.480186 0.138781 Sm\n0.000000 0.336815 0.327442 Si\n0.500000 0.665987 0.665975 Si\n0.000000 0.156792 0.561917 Si\n0.500000 0.437941 0.715679 Si\n0.500000 0.721996 0.841738 Si\n0.500000 0.842529 0.441418 Si\n0.747556 0.000555 0.003565 Ni\n0.252444 0.000555 0.003565 Ni\n0.000000 0.567363 0.263257 Ni\n0.000000 0.284522 0.150946 Ni\n",
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"elements": [
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"density": 7.0321642711021575,
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"volume": 521.2928568873509,
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"formula_full": "Sm12 Si6 Ni4",
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"energy": -123.49004631,
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{
"id": "mp-650007",
"created_at": "2022-09-04T14:42:08.104767Z",
"structure_string": "Cs8 Tl2 Sb2 Cl24\n1.0\n-5.371792 5.371792 10.792483\n5.371792 -5.371792 10.792483\n5.371792 5.371792 -10.792483\nCs Tl Sb Cl\n8 2 2 24\ndirect\n0.875000 0.903565 0.528565 Cs\n0.653565 0.125000 0.028565 Cs\n0.375000 0.903565 0.028565 Cs\n0.875000 0.346435 0.971435 Cs\n0.653565 0.625000 0.528565 Cs\n0.096435 0.125000 0.471435 Cs\n0.375000 0.346435 0.471435 Cs\n0.096435 0.625000 0.971435 Cs\n0.000000 0.000000 0.000000 Tl\n0.750000 0.250000 0.500000 Tl\n0.250000 0.750000 0.500000 Sb\n0.500000 0.500000 0.000000 Sb\n0.000082 0.253808 0.746273 Cl\n0.726699 0.500931 0.225768 Cl\n0.023301 0.749069 0.274232 Cl\n0.499069 0.724837 0.225768 Cl\n0.499069 0.273301 0.774232 Cl\n0.627710 0.127710 0.500000 Cl\n0.749918 0.996192 0.753727 Cl\n0.746192 0.999918 0.253727 Cl\n0.137668 0.637668 0.500000 Cl\n0.877710 0.877710 0.000000 Cl\n0.250931 0.976699 0.725768 Cl\n0.872290 0.372290 0.500000 Cl\n0.507535 0.253808 0.253727 Cl\n0.250931 0.525163 0.274232 Cl\n0.275163 0.500931 0.774232 Cl\n0.003808 0.250082 0.246273 Cl\n0.242465 0.996192 0.246273 Cl\n0.612332 0.612332 0.000000 Cl\n0.122290 0.122290 0.000000 Cl\n0.362332 0.862332 0.500000 Cl\n0.003808 0.757535 0.753727 Cl\n0.474837 0.749069 0.725768 Cl\n0.387668 0.387668 0.000000 Cl\n0.746192 0.492465 0.746273 Cl\n",
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"volume_molar": 20.838580998442875,
"formula_full": "Cs8 Tl2 Sb2 Cl24",
"formula_reduced": "Cs4TlSbCl12",
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{
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"created_at": "2022-09-04T14:42:08.111907Z",
"structure_string": "Cd2 H4 O4\n1.0\n5.679487 3.036979 0.000000\n-5.679487 3.036979 0.000000\n0.000000 1.119751 3.074115\nCd H O\n2 4 4\ndirect\n0.790443 0.066445 0.031818 Cd\n0.066445 0.790443 0.031818 Cd\n0.665813 0.304216 0.516012 H\n0.304216 0.665813 0.516012 H\n0.384340 0.384340 0.402306 H\n0.577755 0.577755 0.653538 H\n0.348757 0.842017 0.419031 O\n0.842017 0.348757 0.419031 O\n0.396251 0.396251 0.692928 O\n0.836963 0.836963 0.601507 O\n",
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"formula_full": "Cd2 H4 O4",
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"energy": -47.75718472,
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{
"id": "mp-10531",
"created_at": "2022-09-04T14:42:08.115645Z",
"structure_string": "Lu2 Al1 Si2\n1.0\n-1.996440 2.880122 4.202480\n1.996440 -2.880122 4.202480\n1.996440 2.880122 -4.202480\nLu Al Si\n2 1 2\ndirect\n0.711187 0.211187 0.500000 Lu\n0.288813 0.788813 0.500000 Lu\n0.000000 0.000000 0.000000 Al\n0.289280 0.500000 0.789280 Si\n0.710720 0.500000 0.210720 Si\n",
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"formula_full": "Lu2 Al1 Si2",
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}