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{
"id": "mp-1185065",
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{
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"formula_full": "Sr3 Cu6 Sn3 S12",
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"updated_at": "2021-11-28T01:34:27.919000Z",
"spacegroup": 154
},
{
"id": "mp-1097410",
"created_at": "2022-09-04T14:39:37.095099Z",
"structure_string": "Al1 Cr1 Os2\n1.0\n-4.540931 5.087070 7.524101\n4.540931 -5.087070 7.524101\n4.540931 5.087070 -7.524101\nAl Cr Os\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Cr\n0.000000 0.266276 0.266276 Os\n0.000000 0.733724 0.733724 Os\n",
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"density": 1.0973582777897368,
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"volume": 695.2279515295486,
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"formula_full": "Al1 Cr1 Os2",
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"spacegroup": 71
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{
"id": "mp-1207050",
"created_at": "2022-09-04T14:39:37.104355Z",
"structure_string": "Er3 Mg3 Ga3\n1.0\n0.000000 0.000000 -4.388215\n-3.632467 -6.291618 0.000000\n-3.632467 6.291618 0.000000\nEr Mg Ga\n3 3 3\ndirect\n0.000000 0.420813 0.420813 Er\n0.000000 0.000000 0.579187 Er\n0.000000 0.579187 0.000000 Er\n0.500000 0.753820 0.753820 Mg\n0.500000 0.000000 0.246180 Mg\n0.500000 0.246180 0.000000 Mg\n0.500000 0.666667 0.333333 Ga\n0.500000 0.333333 0.666667 Ga\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 9,
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],
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"density": 6.4894252997386,
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"volume": 200.57736288860173,
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"formula_full": "Er3 Mg3 Ga3",
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},
{
"id": "mp-1226989",
"created_at": "2022-09-04T14:39:38.271493Z",
"structure_string": "Cd3 Ga2 Te6\n1.0\n0.000000 0.000000 -6.289649\n6.215633 -6.495448 0.000000\n-3.115590 -6.505732 3.144825\nCd Ga Te\n3 2 6\ndirect\n0.006389 0.981463 0.017983 Cd\n0.699243 0.166667 0.333333 Cd\n0.321739 0.351870 0.648684 Cd\n0.987047 0.509460 0.995345 Ga\n0.325035 0.823873 0.671322 Ga\n0.281235 0.727933 0.014475 Te\n0.918624 0.880225 0.361058 Te\n0.569571 0.072749 0.669447 Te\n0.233458 0.260584 0.997220 Te\n0.890899 0.453109 0.305608 Te\n0.600093 0.605400 0.652192 Te\n",
"nsites": 11,
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"elements": [
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"chemical_system": "Cd-Ga-Te",
"density": 5.405506256426168,
"density_atomic": 0.028824435994780094,
"volume": 381.62064999266676,
"volume_molar": 20.8924842834412,
"formula_full": "Cd3 Ga2 Te6",
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"energy": -34.50288818,
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"updated_at": "2021-11-28T01:34:37.085000Z",
"spacegroup": 5
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{
"id": "mp-1034899",
"created_at": "2022-09-04T14:39:37.059202Z",
"structure_string": "Mg14 Ti1 Zn1 O16\n1.0\n8.587723 0.000000 0.000000\n0.000000 8.591089 0.000000\n0.000000 0.000000 4.261116\nMg Ti Zn O\n14 1 1 16\ndirect\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.246601 0.500000 Mg\n0.000000 0.753399 0.500000 Mg\n0.500000 0.249623 0.500000 Mg\n0.500000 0.750377 0.500000 Mg\n0.250123 0.000000 0.500000 Mg\n0.253011 0.500000 0.500000 Mg\n0.749877 0.000000 0.500000 Mg\n0.746989 0.500000 0.500000 Mg\n0.250744 0.248908 0.000000 Mg\n0.250744 0.751092 -0.000000 Mg\n0.749256 0.248908 -0.000000 Mg\n0.749256 0.751092 -0.000000 Mg\n0.000000 0.500000 -0.000000 Ti\n0.000000 0.000000 -0.000000 Zn\n0.254858 0.000000 -0.000000 O\n0.255392 0.500000 -0.000000 O\n0.745142 0.000000 0.000000 O\n0.744608 0.500000 -0.000000 O\n0.248780 0.250310 0.500000 O\n0.248780 0.749690 0.500000 O\n0.751220 0.250310 0.500000 O\n0.751220 0.749690 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.248707 -0.000000 O\n0.000000 0.751293 -0.000000 O\n0.500000 0.250076 -0.000000 O\n0.500000 0.749924 -0.000000 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Mg-O-Ti-Zn",
"density": 3.747780736938048,
"density_atomic": 0.10178888927815763,
"volume": 314.3761586056202,
"volume_molar": 5.916304620972282,
"formula_full": "Mg14 Ti1 Zn1 O16",
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"formula_anonymous": "ABC14D16",
"energy": -203.65651123,
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"spacegroup": 47
},
{
"id": "mp-698644",
"created_at": "2022-09-04T14:39:37.085317Z",
"structure_string": "Tm16 Pb8 S32\n1.0\n13.377381 0.000000 0.000000\n0.000000 10.259640 0.000000\n0.000000 4.584221 10.786223\nTm Pb S\n16 8 32\ndirect\n0.297129 0.947202 0.581277 Tm\n0.738267 0.812895 0.882608 Tm\n0.604311 0.819674 0.177568 Tm\n0.995549 0.677917 0.515852 Tm\n0.629630 0.710196 0.597278 Tm\n0.096108 0.535789 0.843086 Tm\n0.188092 0.692123 0.140433 Tm\n0.772753 0.426265 0.456680 Tm\n0.272753 0.573735 0.543320 Tm\n0.688092 0.307877 0.859567 Tm\n0.596108 0.464211 0.156914 Tm\n0.129630 0.289804 0.402722 Tm\n0.495549 0.322083 0.484148 Tm\n0.104311 0.180326 0.822432 Tm\n0.238267 0.187105 0.117392 Tm\n0.797129 0.052798 0.418723 Tm\n0.989269 0.947971 0.663094 Pb\n0.924723 0.001558 0.074877 Pb\n0.432884 0.567518 0.834168 Pb\n0.400249 0.606541 0.288306 Pb\n0.900249 0.393459 0.711694 Pb\n0.932884 0.432482 0.165832 Pb\n0.424723 0.998442 0.925123 Pb\n0.489269 0.052029 0.336906 Pb\n0.726398 0.920314 0.644178 S\n0.330550 0.817376 0.824363 S\n0.261059 0.633245 0.949632 S\n0.055271 0.741528 0.938196 S\n0.196447 0.985425 0.024290 S\n0.421808 0.923331 0.189398 S\n0.428879 0.739213 0.557742 S\n0.671040 0.875467 0.368594 S\n0.159461 0.737430 0.615627 S\n0.949805 0.922406 0.369500 S\n0.922255 0.651186 0.738545 S\n0.657479 0.577672 0.835872 S\n0.556531 0.731584 0.997495 S\n0.913300 0.732635 0.021972 S\n0.745083 0.609262 0.235135 S\n0.119872 0.569797 0.387601 S\n0.619872 0.430203 0.612399 S\n0.245083 0.390738 0.764865 S\n0.413300 0.267365 0.978028 S\n0.056531 0.268416 0.002505 S\n0.157479 0.422328 0.164128 S\n0.422255 0.348814 0.261455 S\n0.449805 0.077594 0.630500 S\n0.659461 0.262570 0.384373 S\n0.171040 0.124533 0.631406 S\n0.928879 0.260787 0.442258 S\n0.921808 0.076669 0.810602 S\n0.696447 0.014575 0.975710 S\n0.555271 0.258472 0.061804 S\n0.761059 0.366755 0.050368 S\n0.830550 0.182624 0.175637 S\n0.226398 0.079686 0.355822 S\n",
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"spacegroup": 4
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{
"id": "mp-863259",
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"structure_string": "Pm4 S6\n1.0\n6.621458 -3.569402 0.000000\n6.621458 3.569402 0.000000\n4.697316 0.000000 5.875335\nPm S\n4 6\ndirect\n0.853039 0.853039 0.853039 Pm\n0.646961 0.646961 0.646961 Pm\n0.353039 0.353039 0.353039 Pm\n0.146961 0.146961 0.146961 Pm\n0.953638 0.250000 0.546362 S\n0.250000 0.546362 0.953638 S\n0.546362 0.953638 0.250000 S\n0.453638 0.046362 0.750000 S\n0.750000 0.453638 0.046362 S\n0.046362 0.750000 0.453638 S\n",
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"formula_full": "Pm4 S6",
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{
"id": "mp-1255429",
"created_at": "2022-09-04T14:39:37.275978Z",
"structure_string": "Ca12 Mn6 Al4 O30\n1.0\n2.788521 7.746323 0.000000\n-2.788521 7.746323 0.000000\n0.000000 5.584361 15.254482\nCa Mn Al O\n12 6 4 30\ndirect\n0.420340 0.850621 0.027310 Ca\n0.373885 0.883022 0.379363 Ca\n0.415912 0.860646 0.712283 Ca\n0.148028 0.583654 0.118597 Ca\n0.109098 0.628945 0.466026 Ca\n0.148595 0.575313 0.804460 Ca\n0.575313 0.148595 0.304460 Ca\n0.583654 0.148028 0.618597 Ca\n0.628945 0.109098 0.966026 Ca\n0.860646 0.415912 0.212283 Ca\n0.850621 0.420340 0.527310 Ca\n0.883022 0.373885 0.879363 Ca\n0.500153 0.995928 0.164159 Mn\n0.479296 0.013948 0.499525 Mn\n0.521794 0.989703 0.826858 Mn\n0.989703 0.521794 0.326858 Mn\n0.995928 0.500153 0.664159 Mn\n0.013948 0.479296 0.999525 Mn\n0.832800 0.163169 0.103641 Al\n0.827924 0.173890 0.758570 Al\n0.173890 0.827924 0.258570 Al\n0.163169 0.832800 0.603641 Al\n0.871941 0.127565 0.214427 O\n0.876173 0.124462 0.565717 O\n0.847348 0.149939 0.865925 O\n0.124462 0.876173 0.065717 O\n0.149939 0.847348 0.365925 O\n0.127565 0.871941 0.714427 O\n0.425948 0.798704 0.202527 O\n0.413168 0.791359 0.537833 O\n0.461391 0.804148 0.863290 O\n0.584830 0.192702 0.109562 O\n0.540802 0.197791 0.459561 O\n0.577828 0.212228 0.767053 O\n0.791359 0.413168 0.037833 O\n0.804148 0.461391 0.363290 O\n0.798704 0.425948 0.702527 O\n0.212228 0.577828 0.267053 O\n0.192702 0.584830 0.609562 O\n0.197791 0.540802 0.959561 O\n0.767248 0.751666 0.077901 O\n0.769643 0.774944 0.407362 O\n0.779964 0.773584 0.735398 O\n0.222544 0.223721 0.091733 O\n0.223854 0.242546 0.418786 O\n0.226431 0.245397 0.753096 O\n0.245397 0.226431 0.253096 O\n0.223721 0.222544 0.591733 O\n0.242546 0.223854 0.918786 O\n0.773584 0.779964 0.235398 O\n0.751666 0.767248 0.577901 O\n0.774944 0.769643 0.907362 O\n",
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"formula_full": "Ca12 Mn6 Al4 O30",
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{
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