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{
"id": "mp-1186599",
"created_at": "2022-09-04T14:45:24.663733Z",
"structure_string": "Nd1 Mg149\n1.0\n13.889846 -8.019310 0.000000\n-0.000000 16.038619 -0.000000\n0.000000 0.000000 15.667613\nNd Mg\n1 149\ndirect\n-0.000000 -0.000000 -0.000000 Nd\n0.600149 0.200299 -0.000000 Mg\n0.401564 0.200782 -0.000000 Mg\n0.799219 0.200782 -0.000000 Mg\n0.003398 0.206686 -0.000000 Mg\n0.203288 0.206686 -0.000000 Mg\n0.600149 0.399850 -0.000000 Mg\n0.799701 0.399850 -0.000000 Mg\n0.400383 0.400582 -0.000000 Mg\n0.000200 0.400582 -0.000000 Mg\n0.201860 0.403719 -0.000000 Mg\n0.799219 0.598435 -0.000000 Mg\n0.000200 0.599617 -0.000000 Mg\n0.599418 0.599617 -0.000000 Mg\n0.399648 0.600353 -0.000000 Mg\n0.200705 0.600353 -0.000000 Mg\n0.003398 0.796712 -0.000000 Mg\n0.793314 0.796712 -0.000000 Mg\n0.201860 0.798141 -0.000000 Mg\n0.596281 0.798141 -0.000000 Mg\n0.399648 0.799295 -0.000000 Mg\n0.793314 0.996602 -0.000000 Mg\n0.203288 0.996602 -0.000000 Mg\n0.599418 0.999800 -0.000000 Mg\n0.400383 0.999801 -0.000000 Mg\n0.263314 0.131657 0.164341 Mg\n0.868344 0.131657 0.164341 Mg\n0.868344 0.736686 0.164341 Mg\n0.666667 0.333333 0.166023 Mg\n0.465509 0.132983 0.166507 Mg\n0.667474 0.132983 0.166507 Mg\n0.867017 0.332526 0.166507 Mg\n0.465509 0.332526 0.166507 Mg\n0.667474 0.534491 0.166507 Mg\n0.867017 0.534491 0.166507 Mg\n0.466610 0.533390 0.167379 Mg\n0.066781 0.533391 0.167379 Mg\n0.466610 0.933219 0.167379 Mg\n0.267205 0.534409 0.167357 Mg\n0.267205 0.732795 0.167357 Mg\n0.465591 0.732795 0.167357 Mg\n0.068208 0.336062 0.167884 Mg\n0.267855 0.336062 0.167884 Mg\n0.068208 0.732145 0.167884 Mg\n0.663938 0.732145 0.167884 Mg\n0.663938 0.931793 0.167884 Mg\n0.267855 0.931793 0.167884 Mg\n0.068545 0.137091 0.171027 Mg\n0.068545 0.931454 0.171027 Mg\n0.862910 0.931455 0.171027 Mg\n0.800184 0.199816 0.332719 Mg\n0.399630 0.199816 0.332719 Mg\n0.800184 0.600370 0.332719 Mg\n0.599977 0.199953 0.332713 Mg\n0.800047 0.400024 0.332713 Mg\n0.599977 0.400024 0.332713 Mg\n0.200866 0.000103 0.333741 Mg\n0.799237 0.000103 0.333741 Mg\n0.999897 0.200762 0.333741 Mg\n0.200866 0.200763 0.333741 Mg\n0.799237 0.799134 0.333741 Mg\n0.999897 0.799134 0.333741 Mg\n0.599647 0.000169 0.333803 Mg\n0.400522 0.000169 0.333803 Mg\n0.400522 0.400353 0.333803 Mg\n0.999831 0.400353 0.333803 Mg\n0.999831 0.599478 0.333803 Mg\n0.599647 0.599478 0.333803 Mg\n0.400072 0.599928 0.333664 Mg\n0.199857 0.599929 0.333664 Mg\n0.400072 0.800143 0.333664 Mg\n0.200201 0.400401 0.334195 Mg\n0.200201 0.799799 0.334195 Mg\n0.599599 0.799800 0.334195 Mg\n-0.000000 -0.000000 0.334701 Mg\n0.866362 0.133637 0.500000 Mg\n0.267275 0.133638 0.500000 Mg\n0.066792 0.133584 0.500000 Mg\n0.467048 0.134256 0.500000 Mg\n0.667208 0.134257 0.500000 Mg\n0.865743 0.332792 0.500000 Mg\n0.467048 0.332792 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.266752 0.333680 0.500000 Mg\n0.066929 0.333681 0.500000 Mg\n0.865743 0.532952 0.500000 Mg\n0.667208 0.532953 0.500000 Mg\n0.467005 0.532995 0.500000 Mg\n0.065990 0.532995 0.500000 Mg\n0.266796 0.533592 0.500000 Mg\n0.866362 0.732725 0.500000 Mg\n0.666319 0.733248 0.500000 Mg\n0.066929 0.733248 0.500000 Mg\n0.266796 0.733204 0.500000 Mg\n0.466408 0.733204 0.500000 Mg\n0.066792 0.933208 0.500000 Mg\n0.866417 0.933208 0.500000 Mg\n0.666319 0.933071 0.500000 Mg\n0.266752 0.933071 0.500000 Mg\n0.467005 0.934010 0.500000 Mg\n-0.000000 -0.000000 0.665299 Mg\n0.200201 0.400401 0.665805 Mg\n0.200201 0.799799 0.665805 Mg\n0.599599 0.799800 0.665805 Mg\n0.400072 0.599928 0.666336 Mg\n0.199857 0.599929 0.666336 Mg\n0.400072 0.800143 0.666336 Mg\n0.599647 0.000169 0.666197 Mg\n0.400522 0.000169 0.666197 Mg\n0.400522 0.400353 0.666197 Mg\n0.999831 0.400353 0.666197 Mg\n0.999831 0.599478 0.666197 Mg\n0.599647 0.599478 0.666197 Mg\n0.200866 0.000103 0.666259 Mg\n0.799237 0.000103 0.666259 Mg\n0.999897 0.200762 0.666259 Mg\n0.200866 0.200763 0.666259 Mg\n0.799237 0.799134 0.666259 Mg\n0.999897 0.799134 0.666259 Mg\n0.599977 0.199953 0.667287 Mg\n0.800047 0.400024 0.667287 Mg\n0.599977 0.400024 0.667287 Mg\n0.800184 0.199816 0.667281 Mg\n0.399630 0.199816 0.667281 Mg\n0.800184 0.600370 0.667281 Mg\n0.068545 0.137091 0.828972 Mg\n0.068545 0.931454 0.828972 Mg\n0.862910 0.931455 0.828972 Mg\n0.068208 0.336062 0.832116 Mg\n0.267855 0.336062 0.832116 Mg\n0.068208 0.732145 0.832116 Mg\n0.663938 0.732145 0.832116 Mg\n0.663938 0.931793 0.832116 Mg\n0.267855 0.931793 0.832116 Mg\n0.267205 0.534409 0.832643 Mg\n0.267205 0.732795 0.832643 Mg\n0.465591 0.732795 0.832643 Mg\n0.466610 0.533390 0.832621 Mg\n0.066781 0.533391 0.832621 Mg\n0.466610 0.933219 0.832621 Mg\n0.465509 0.132983 0.833493 Mg\n0.667474 0.132983 0.833493 Mg\n0.867017 0.332526 0.833493 Mg\n0.465509 0.332526 0.833493 Mg\n0.667474 0.534491 0.833493 Mg\n0.867017 0.534491 0.833493 Mg\n0.666667 0.333333 0.833977 Mg\n0.263314 0.131657 0.835659 Mg\n0.868344 0.131657 0.835659 Mg\n0.868344 0.736686 0.835659 Mg\n",
"nsites": 150,
"nelements": 2,
"elements": [
"Nd",
"Mg"
],
"chemical_system": "Mg-Nd",
"density": 1.7915382273867435,
"density_atomic": 0.04297580515576149,
"volume": 3490.3360031613147,
"volume_molar": 14.012863140488829,
"formula_full": "Nd1 Mg149",
"formula_reduced": "NdMg149",
"formula_anonymous": "AB149",
"energy": -246.84740014,
"energy_per_atom": -1.6456493342666667,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -246.84740014,
"band_gap": 0.1920999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0005834,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.483000Z",
"spacegroup": 187
},
{
"id": "mp-581963",
"created_at": "2022-09-04T14:39:16.478043Z",
"structure_string": "K16 Hf12 Te68\n1.0\n31.176345 0.000000 0.000000\n0.000000 10.420840 0.000000\n0.000000 5.275091 10.746580\nK Hf Te\n16 12 68\ndirect\n0.980806 0.737902 0.461662 K\n0.722888 0.303533 0.435062 K\n0.519194 0.737902 0.961662 K\n0.932763 0.228774 0.019816 K\n0.567237 0.228774 0.519816 K\n0.067237 0.771226 0.980184 K\n0.705389 0.759528 0.964296 K\n0.294611 0.240472 0.035704 K\n0.480806 0.262098 0.038338 K\n0.277112 0.696467 0.564938 K\n0.432763 0.771226 0.480184 K\n0.777112 0.303533 0.935062 K\n0.205389 0.240472 0.535704 K\n0.794611 0.759528 0.464296 K\n0.019194 0.262098 0.538338 K\n0.222888 0.696467 0.064938 K\n0.382035 0.448848 0.334125 Hf\n0.118863 0.785864 0.505265 Hf\n0.880756 0.882245 0.824777 Hf\n0.618863 0.214136 0.994735 Hf\n0.617965 0.551152 0.665875 Hf\n0.882035 0.551152 0.165875 Hf\n0.619244 0.882245 0.324777 Hf\n0.117965 0.448848 0.834125 Hf\n0.381137 0.785864 0.005265 Hf\n0.119244 0.117755 0.175223 Hf\n0.380756 0.117755 0.675223 Hf\n0.881137 0.214136 0.494735 Hf\n0.677855 0.310044 0.772175 Te\n0.177855 0.689956 0.727825 Te\n0.055925 0.698159 0.715465 Te\n0.599959 0.200803 0.240524 Te\n0.114046 0.131073 0.916868 Te\n0.900041 0.200803 0.740524 Te\n0.707675 0.601868 0.709315 Te\n0.444075 0.698159 0.215465 Te\n0.469755 0.003538 0.656256 Te\n0.294089 0.992356 0.658336 Te\n0.697240 0.937149 0.631360 Te\n0.792325 0.601868 0.209315 Te\n0.105850 0.983698 0.620767 Te\n0.026747 0.403800 0.784615 Te\n0.614046 0.868927 0.583132 Te\n0.617816 0.627560 0.260112 Te\n0.882184 0.627560 0.760112 Te\n0.322145 0.689956 0.227825 Te\n0.438913 0.383776 0.546881 Te\n0.943167 0.977113 0.608494 Te\n0.555925 0.301841 0.784535 Te\n0.561087 0.616224 0.453119 Te\n0.605850 0.016302 0.879233 Te\n0.473253 0.403800 0.284615 Te\n0.176351 0.626294 0.412758 Te\n0.823649 0.373706 0.587242 Te\n0.182716 0.013122 0.381988 Te\n0.106196 0.476863 0.576107 Te\n0.973253 0.596200 0.215385 Te\n0.400041 0.799197 0.759476 Te\n0.682716 0.986878 0.118012 Te\n0.292325 0.398132 0.290685 Te\n0.894150 0.016302 0.379233 Te\n0.323318 0.377017 0.546376 Te\n0.944075 0.301841 0.284535 Te\n0.382184 0.372440 0.739888 Te\n0.443167 0.022887 0.891506 Te\n0.394150 0.983698 0.120767 Te\n0.556833 0.977113 0.108494 Te\n0.817284 0.986878 0.618012 Te\n0.197240 0.062851 0.868640 Te\n0.676682 0.622983 0.453624 Te\n0.823318 0.622983 0.953624 Te\n0.802760 0.937149 0.131360 Te\n0.893804 0.523137 0.423893 Te\n0.606196 0.523137 0.923893 Te\n0.385954 0.131073 0.416868 Te\n0.969755 0.996462 0.843744 Te\n0.676351 0.373706 0.087242 Te\n0.205911 0.992356 0.158336 Te\n0.705911 0.007644 0.341664 Te\n0.030245 0.003538 0.156256 Te\n0.530245 0.996462 0.343744 Te\n0.393804 0.476863 0.076107 Te\n0.317284 0.013122 0.881988 Te\n0.885954 0.868927 0.083132 Te\n0.526747 0.596200 0.715385 Te\n0.302760 0.062851 0.368640 Te\n0.117816 0.372440 0.239888 Te\n0.822145 0.310044 0.272175 Te\n0.099959 0.799197 0.259476 Te\n0.323649 0.626294 0.912758 Te\n0.056833 0.022887 0.391506 Te\n0.938913 0.616224 0.953119 Te\n0.061087 0.383776 0.046881 Te\n0.794089 0.007644 0.841664 Te\n0.207675 0.398132 0.790685 Te\n0.176682 0.377017 0.046376 Te\n",
"nsites": 96,
"nelements": 3,
"elements": [
"K",
"Hf",
"Te"
],
"chemical_system": "Hf-K-Te",
"density": 5.443000039945692,
"density_atomic": 0.027496222306644162,
"volume": 3491.3887053059884,
"volume_molar": 21.901702324194606,
"formula_full": "K16 Hf12 Te68",
"formula_reduced": "K4Hf3Te17",
"formula_anonymous": "A3B4C17",
"energy": -441.1427038000001,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.219000Z",
"spacegroup": 14
},
{
"id": "mp-581655",
"created_at": "2022-09-04T14:42:49.167765Z",
"structure_string": "Pr26 Cd116\n1.0\n16.029197 0.000000 0.000000\n-8.014599 13.881692 0.000000\n0.000000 0.000000 15.694102\nPr Cd\n26 116\ndirect\n0.410977 0.205489 0.552127 Pr\n0.871864 0.743728 0.250000 Pr\n0.205489 0.410977 0.052127 Pr\n0.085624 0.542812 0.750000 Pr\n0.794511 0.589023 0.947873 Pr\n0.794511 0.205489 0.552127 Pr\n0.914376 0.457188 0.250000 Pr\n0.794511 0.205489 0.947873 Pr\n0.794511 0.589023 0.552127 Pr\n0.457188 0.914376 0.750000 Pr\n0.128136 0.871864 0.750000 Pr\n0.871864 0.128136 0.250000 Pr\n0.589023 0.794511 0.052127 Pr\n0.589023 0.794511 0.447873 Pr\n0.205489 0.794511 0.447873 Pr\n0.000000 0.000000 0.000000 Pr\n0.457188 0.542812 0.750000 Pr\n0.542812 0.085624 0.250000 Pr\n0.128136 0.256272 0.750000 Pr\n0.743728 0.871864 0.750000 Pr\n0.205489 0.410977 0.447873 Pr\n0.410977 0.205489 0.947873 Pr\n0.000000 0.000000 0.500000 Pr\n0.256272 0.128136 0.250000 Pr\n0.205489 0.794511 0.052127 Pr\n0.542812 0.457188 0.250000 Pr\n0.906823 0.093177 0.655881 Cd\n0.000000 0.199283 0.000000 Cd\n0.634877 0.964021 0.602662 Cd\n0.365123 0.329144 0.397338 Cd\n0.670856 0.634877 0.102662 Cd\n0.600331 0.399669 0.052315 Cd\n0.634877 0.670856 0.897338 Cd\n0.964021 0.634877 0.102662 Cd\n0.200663 0.600331 0.947685 Cd\n0.093177 0.906823 0.344119 Cd\n0.561756 0.123512 0.644660 Cd\n0.813645 0.906823 0.344119 Cd\n0.732176 0.267824 0.750000 Cd\n0.438244 0.876488 0.355340 Cd\n0.329144 0.365123 0.897338 Cd\n0.035979 0.670856 0.897338 Cd\n0.530032 0.765016 0.841537 Cd\n0.800717 0.800717 0.000000 Cd\n0.365123 0.035979 0.397338 Cd\n0.000000 0.199283 0.500000 Cd\n0.917670 0.639901 0.750000 Cd\n0.199283 0.199283 0.500000 Cd\n0.670856 0.035979 0.102662 Cd\n0.600331 0.399669 0.447685 Cd\n0.765016 0.530032 0.341537 Cd\n0.765016 0.530032 0.158463 Cd\n0.964021 0.329144 0.102662 Cd\n0.666667 0.333333 0.594819 Cd\n0.277769 0.917670 0.250000 Cd\n0.469968 0.234984 0.341537 Cd\n0.035979 0.365123 0.602662 Cd\n0.333333 0.666667 0.750000 Cd\n0.722231 0.082330 0.750000 Cd\n0.035979 0.365123 0.897338 Cd\n0.800717 0.000000 0.500000 Cd\n0.600331 0.200663 0.447685 Cd\n0.670856 0.035979 0.397338 Cd\n0.360099 0.082330 0.750000 Cd\n0.917670 0.277769 0.750000 Cd\n0.000000 0.800717 0.000000 Cd\n0.438244 0.561756 0.144660 Cd\n0.123512 0.561756 0.355340 Cd\n0.500000 0.000000 0.500000 Cd\n0.906823 0.813645 0.844119 Cd\n0.093177 0.186355 0.155881 Cd\n0.035979 0.670856 0.602662 Cd\n0.329144 0.365123 0.602662 Cd\n0.561756 0.123512 0.855340 Cd\n0.200663 0.600331 0.552315 Cd\n0.634877 0.670856 0.602662 Cd\n0.438244 0.561756 0.355340 Cd\n0.000000 0.000000 0.250000 Cd\n0.600331 0.200663 0.052315 Cd\n0.799337 0.399669 0.447685 Cd\n0.732176 0.464352 0.750000 Cd\n0.399669 0.799337 0.947685 Cd\n0.666667 0.333333 0.905181 Cd\n0.234984 0.469968 0.841537 Cd\n0.765016 0.234984 0.158463 Cd\n0.277769 0.360099 0.250000 Cd\n0.399669 0.600331 0.552315 Cd\n0.365123 0.035979 0.102662 Cd\n0.765016 0.234984 0.341537 Cd\n0.813645 0.906823 0.155881 Cd\n0.329144 0.964021 0.897338 Cd\n0.876488 0.438244 0.855340 Cd\n0.906823 0.813645 0.655881 Cd\n0.123512 0.561756 0.144660 Cd\n0.964021 0.329144 0.397338 Cd\n0.639901 0.722231 0.250000 Cd\n0.561756 0.438244 0.855340 Cd\n0.469968 0.234984 0.158463 Cd\n0.800717 0.800717 0.500000 Cd\n0.000000 0.000000 0.750000 Cd\n0.186355 0.093177 0.655881 Cd\n0.199283 0.199283 0.000000 Cd\n0.199283 0.000000 0.500000 Cd\n0.082330 0.360099 0.250000 Cd\n0.670856 0.634877 0.397338 Cd\n0.530032 0.765016 0.658463 Cd\n0.799337 0.399669 0.052315 Cd\n0.365123 0.329144 0.102662 Cd\n0.234984 0.765016 0.841537 Cd\n0.666667 0.333333 0.250000 Cd\n0.438244 0.876488 0.144660 Cd\n0.500000 0.500000 0.000000 Cd\n0.000000 0.500000 0.500000 Cd\n0.234984 0.765016 0.658463 Cd\n0.333333 0.666667 0.405181 Cd\n0.199283 0.000000 0.000000 Cd\n0.082330 0.722231 0.250000 Cd\n0.000000 0.800717 0.500000 Cd\n0.634877 0.964021 0.897338 Cd\n0.500000 0.500000 0.500000 Cd\n0.186355 0.093177 0.844119 Cd\n0.535648 0.267824 0.750000 Cd\n0.093177 0.906823 0.155881 Cd\n0.906823 0.093177 0.844119 Cd\n0.561756 0.438244 0.644660 Cd\n0.360099 0.277769 0.750000 Cd\n0.267824 0.732176 0.250000 Cd\n0.964021 0.634877 0.397338 Cd\n0.333333 0.666667 0.094819 Cd\n0.267824 0.535648 0.250000 Cd\n0.800717 0.000000 0.000000 Cd\n0.639901 0.917670 0.250000 Cd\n0.500000 0.000000 0.000000 Cd\n0.876488 0.438244 0.644660 Cd\n0.329144 0.964021 0.602662 Cd\n0.000000 0.500000 0.000000 Cd\n0.093177 0.186355 0.344119 Cd\n0.399669 0.600331 0.947685 Cd\n0.234984 0.469968 0.658463 Cd\n0.722231 0.639901 0.750000 Cd\n0.399669 0.799337 0.552315 Cd\n0.464352 0.732176 0.250000 Cd\n",
"nsites": 142,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.942552324887182,
"density_atomic": 0.040662839547198446,
"volume": 3492.1319214605464,
"volume_molar": 14.809936608115969,
"formula_full": "Pr26 Cd116",
"formula_reduced": "Pr13Cd58",
"formula_anonymous": "A13B58",
"energy": -267.86319608,
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"energy_uncorrected": -267.86319608,
"band_gap": 0.0,
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"total_magnetization": 6.06e-05,
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"updated_at": "2021-11-28T01:35:52Z",
"spacegroup": 194
},
{
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"created_at": "2022-09-04T14:41:33.505277Z",
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"elements": [
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"chemical_system": "In-K-Sb",
"density": 3.919589681063759,
"density_atomic": 0.027487996773041784,
"volume": 3492.4334716944445,
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"formula_full": "K40 In20 Sb36",
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"updated_at": "2021-11-28T01:35:26.345000Z",
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},
{
"id": "mp-1184231",
"created_at": "2022-09-04T14:40:04.147386Z",
"structure_string": "Ac1 Mg149\n1.0\n13.896770 -8.023307 -0.000000\n-0.000000 16.046615 0.000000\n-0.000000 -0.000000 15.668224\nAc Mg\n1 149\ndirect\n0.000000 0.000000 0.000000 Ac\n0.600290 0.200581 0.000000 Mg\n0.402247 0.201124 0.000000 Mg\n0.798876 0.201124 0.000000 Mg\n0.207400 0.211611 0.000000 Mg\n0.004211 0.211612 0.000000 Mg\n0.600290 0.399710 0.000000 Mg\n0.799419 0.399710 0.000000 Mg\n0.401636 0.402042 0.000000 Mg\n0.000405 0.402042 0.000000 Mg\n0.202482 0.404963 0.000000 Mg\n0.798876 0.597752 0.000000 Mg\n0.597958 0.598363 0.000000 Mg\n0.000405 0.598363 0.000000 Mg\n0.399440 0.600560 0.000000 Mg\n0.201119 0.600560 0.000000 Mg\n0.004211 0.792600 0.000000 Mg\n0.788388 0.792601 0.000000 Mg\n0.595037 0.797518 0.000000 Mg\n0.202482 0.797519 0.000000 Mg\n0.399440 0.798881 0.000000 Mg\n0.788388 0.995789 0.000000 Mg\n0.207400 0.995789 0.000000 Mg\n0.401636 0.999594 0.000000 Mg\n0.597958 0.999595 0.000000 Mg\n0.868990 0.131009 0.163957 Mg\n0.262020 0.131010 0.163957 Mg\n0.868990 0.737981 0.163957 Mg\n0.666667 0.333333 0.166043 Mg\n0.667571 0.132883 0.166455 Mg\n0.465311 0.132883 0.166455 Mg\n0.867117 0.332429 0.166455 Mg\n0.465311 0.332429 0.166455 Mg\n0.667571 0.534689 0.166455 Mg\n0.867117 0.534689 0.166455 Mg\n0.267299 0.534599 0.167471 Mg\n0.465400 0.732700 0.167471 Mg\n0.267299 0.732700 0.167471 Mg\n0.066870 0.533435 0.167700 Mg\n0.466565 0.533435 0.167700 Mg\n0.466565 0.933130 0.167700 Mg\n0.268688 0.337026 0.168264 Mg\n0.068339 0.337027 0.168264 Mg\n0.662973 0.731312 0.168264 Mg\n0.068339 0.731312 0.168264 Mg\n0.268688 0.931661 0.168264 Mg\n0.662973 0.931661 0.168264 Mg\n0.070210 0.140419 0.174783 Mg\n0.859581 0.929790 0.174783 Mg\n0.070210 0.929790 0.174783 Mg\n0.399720 0.199860 0.332542 Mg\n0.800140 0.199860 0.332542 Mg\n0.800140 0.600280 0.332542 Mg\n0.600036 0.200071 0.332773 Mg\n0.799928 0.399964 0.332773 Mg\n0.600036 0.399964 0.332773 Mg\n0.199927 0.599963 0.333777 Mg\n0.400036 0.599963 0.333777 Mg\n0.400036 0.800073 0.333777 Mg\n0.400728 0.000231 0.333927 Mg\n0.599503 0.000231 0.333927 Mg\n0.999769 0.400497 0.333927 Mg\n0.400728 0.400497 0.333927 Mg\n0.599503 0.599272 0.333927 Mg\n0.999769 0.599272 0.333927 Mg\n0.200162 0.400323 0.334208 Mg\n0.599677 0.799838 0.334208 Mg\n0.200162 0.799838 0.334208 Mg\n0.000000 0.000000 0.334788 Mg\n0.201603 0.000461 0.334808 Mg\n0.798857 0.000461 0.334808 Mg\n0.999539 0.201143 0.334808 Mg\n0.201603 0.201144 0.334808 Mg\n0.798857 0.798397 0.334808 Mg\n0.999539 0.798397 0.334808 Mg\n0.066779 0.133558 0.500000 Mg\n0.267455 0.133727 0.500000 Mg\n0.866273 0.133728 0.500000 Mg\n0.667230 0.134316 0.500000 Mg\n0.467085 0.134316 0.500000 Mg\n0.467085 0.332770 0.500000 Mg\n0.865684 0.332770 0.500000 Mg\n0.666667 0.333333 0.500000 Mg\n0.067098 0.334001 0.500000 Mg\n0.266904 0.334002 0.500000 Mg\n0.865684 0.532915 0.500000 Mg\n0.667230 0.532915 0.500000 Mg\n0.066216 0.533108 0.500000 Mg\n0.466891 0.533108 0.500000 Mg\n0.266845 0.533690 0.500000 Mg\n0.866273 0.732545 0.500000 Mg\n0.067098 0.733096 0.500000 Mg\n0.665999 0.733096 0.500000 Mg\n0.466310 0.733155 0.500000 Mg\n0.266845 0.733155 0.500000 Mg\n0.266904 0.932902 0.500000 Mg\n0.665999 0.932902 0.500000 Mg\n0.866442 0.933221 0.500000 Mg\n0.066779 0.933221 0.500000 Mg\n0.466891 0.933784 0.500000 Mg\n0.201603 0.000461 0.665192 Mg\n0.798857 0.000461 0.665192 Mg\n0.999539 0.201143 0.665192 Mg\n0.201603 0.201144 0.665192 Mg\n0.798857 0.798397 0.665192 Mg\n0.999539 0.798397 0.665192 Mg\n0.000000 0.000000 0.665212 Mg\n0.200162 0.400323 0.665792 Mg\n0.599677 0.799838 0.665792 Mg\n0.200162 0.799838 0.665792 Mg\n0.400728 0.000231 0.666073 Mg\n0.599503 0.000231 0.666073 Mg\n0.999769 0.400497 0.666073 Mg\n0.400728 0.400497 0.666073 Mg\n0.599503 0.599272 0.666073 Mg\n0.999769 0.599272 0.666073 Mg\n0.199927 0.599963 0.666223 Mg\n0.400036 0.599963 0.666223 Mg\n0.400036 0.800073 0.666223 Mg\n0.600036 0.200071 0.667226 Mg\n0.799928 0.399964 0.667226 Mg\n0.600036 0.399964 0.667226 Mg\n0.399720 0.199860 0.667458 Mg\n0.800140 0.199860 0.667458 Mg\n0.800140 0.600280 0.667458 Mg\n0.070210 0.140419 0.825217 Mg\n0.859581 0.929790 0.825217 Mg\n0.070210 0.929790 0.825217 Mg\n0.268688 0.337026 0.831736 Mg\n0.068339 0.337027 0.831736 Mg\n0.662973 0.731312 0.831736 Mg\n0.068339 0.731312 0.831736 Mg\n0.268688 0.931661 0.831736 Mg\n0.662973 0.931661 0.831736 Mg\n0.066870 0.533435 0.832300 Mg\n0.466565 0.533435 0.832300 Mg\n0.466565 0.933130 0.832300 Mg\n0.267299 0.534599 0.832529 Mg\n0.465400 0.732700 0.832529 Mg\n0.267299 0.732700 0.832529 Mg\n0.667571 0.132883 0.833544 Mg\n0.465311 0.132883 0.833544 Mg\n0.867117 0.332429 0.833544 Mg\n0.465311 0.332429 0.833544 Mg\n0.667571 0.534689 0.833544 Mg\n0.867117 0.534689 0.833544 Mg\n0.666667 0.333333 0.833957 Mg\n0.868990 0.131009 0.836044 Mg\n0.262020 0.131010 0.836044 Mg\n0.868990 0.737981 0.836044 Mg\n",
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{
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{
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0.286224 C\n0.192052 0.088163 0.619689 C\n0.514947 0.997746 0.882279 C\n0.792805 0.290228 0.928545 C\n0.753913 0.465801 0.577687 C\n0.281650 0.613579 0.266092 C\n0.329608 0.291338 0.786224 C\n0.707195 0.290228 0.428545 C\n0.454567 0.802701 0.514717 C\n0.746087 0.465801 0.077687 C\n0.514677 0.829069 0.925844 C\n0.610853 0.479303 0.193949 C\n0.718350 0.386421 0.733908 C\n0.635802 0.810501 0.294983 C\n0.268864 0.812047 0.151077 C\n0.731136 0.187953 0.848923 C\n0.599274 0.999454 0.742129 C\n0.400726 0.000546 0.257871 C\n0.445466 0.606541 0.903905 C\n0.389147 0.520697 0.806051 C\n0.598237 0.090868 0.411011 C\n0.864198 0.810501 0.794983 C\n0.829608 0.708662 0.713776 C\n0.775782 0.300168 0.639248 C\n0.807948 0.911837 0.380311 C\n0.218350 0.613579 0.766092 C\n0.985323 0.829069 0.425844 C\n0.292805 0.709772 0.571455 C\n0.774416 0.606512 0.336131 C\n0.900726 0.999454 0.242129 C\n0.231136 0.812047 0.651077 C\n0.741637 0.126326 0.506572 C\n0.110853 0.520697 0.306051 C\n0.253913 0.534199 0.922313 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{
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{
"id": "mp-29546",
"created_at": "2022-09-04T14:47:19.186058Z",
"structure_string": "Sr52 Mg8 Si80\n1.0\n9.838278 0.000000 0.000000\n0.000000 15.281498 0.000000\n0.000000 0.000000 23.351256\nMg Si Sr\n8 80 52\ndirect\n0.000000 0.070590 0.290872 Mg\n0.000000 0.929410 0.709128 Mg\n0.000000 0.570590 0.209128 Mg\n0.000000 0.429410 0.790872 Mg\n0.500000 0.288075 0.166194 Mg\n0.500000 0.711925 0.833806 Mg\n0.500000 0.788075 0.333806 Mg\n0.500000 0.211925 0.666194 Mg\n0.000000 0.552967 0.086684 Si\n0.000000 0.447033 0.913316 Si\n0.000000 0.052967 0.413316 Si\n0.000000 0.947033 0.586684 Si\n0.000000 0.669088 0.018165 Si\n0.000000 0.330912 0.981835 Si\n0.000000 0.169088 0.481835 Si\n0.000000 0.830912 0.518165 Si\n0.000000 0.816634 0.056275 Si\n0.000000 0.183366 0.943725 Si\n0.000000 0.316634 0.443725 Si\n0.000000 0.683366 0.556275 Si\n0.000000 0.859557 0.153843 Si\n0.000000 0.140443 0.846157 Si\n0.000000 0.359557 0.346157 Si\n0.000000 0.640443 0.653843 Si\n0.000000 0.254832 0.269674 Si\n0.000000 0.745168 0.730326 Si\n0.000000 0.754832 0.230326 Si\n0.000000 0.245168 0.769674 Si\n0.000000 0.010799 0.179221 Si\n0.000000 0.989201 0.820779 Si\n0.000000 0.510799 0.320779 Si\n0.000000 0.489201 0.679221 Si\n0.000000 0.125592 0.108674 Si\n0.000000 0.874408 0.891326 Si\n0.000000 0.625592 0.391326 Si\n0.000000 0.374408 0.608674 Si\n0.000000 0.926322 0.986167 Si\n0.000000 0.073678 0.013833 Si\n0.000000 0.426322 0.513833 Si\n0.000000 0.573678 0.486167 Si\n0.198256 0.514290 0.142469 Si\n0.198256 0.485710 0.857530 Si\n0.801744 0.014290 0.357530 Si\n0.801744 0.985710 0.642470 Si\n0.801744 0.485710 0.857530 Si\n0.801744 0.514290 0.142469 Si\n0.198256 0.985710 0.642470 Si\n0.198256 0.014290 0.357530 Si\n0.301590 0.378565 0.119415 Si\n0.301590 0.621435 0.880585 Si\n0.698410 0.878565 0.380585 Si\n0.698410 0.121435 0.619415 Si\n0.698410 0.621435 0.880585 Si\n0.698410 0.378565 0.119415 Si\n0.301590 0.121435 0.619415 Si\n0.301590 0.878565 0.380585 Si\n0.500000 0.613942 0.941313 Si\n0.500000 0.386058 0.058687 Si\n0.500000 0.113942 0.558687 Si\n0.500000 0.886058 0.441313 Si\n0.500000 0.660121 0.038935 Si\n0.500000 0.339879 0.961065 Si\n0.500000 0.160121 0.461065 Si\n0.500000 0.839879 0.538935 Si\n0.500000 0.816303 0.056201 Si\n0.500000 0.183697 0.943799 Si\n0.500000 0.316303 0.443799 Si\n0.500000 0.683697 0.556201 Si\n0.500000 0.858637 0.153268 Si\n0.500000 0.141363 0.846732 Si\n0.500000 0.358637 0.346732 Si\n0.500000 0.641363 0.653268 Si\n0.500000 0.240852 0.281279 Si\n0.500000 0.759148 0.718721 Si\n0.500000 0.740852 0.218721 Si\n0.500000 0.259148 0.781279 Si\n0.500000 0.994277 0.814462 Si\n0.500000 0.005723 0.185538 Si\n0.500000 0.494277 0.685538 Si\n0.500000 0.505723 0.314462 Si\n0.500000 0.881615 0.886341 Si\n0.500000 0.118385 0.113659 Si\n0.500000 0.381615 0.613659 Si\n0.500000 0.618385 0.386341 Si\n0.500000 0.926556 0.984976 Si\n0.500000 0.073444 0.015024 Si\n0.500000 0.426556 0.515024 Si\n0.500000 0.573444 0.484976 Si\n0.748379 0.000000 0.500000 Sr\n0.251621 0.500000 0.000000 Sr\n0.251621 0.000000 0.500000 Sr\n0.748379 0.500000 0.000000 Sr\n0.000000 0.654531 0.875703 Sr\n0.000000 0.345469 0.124297 Sr\n0.000000 0.154531 0.624297 Sr\n0.000000 0.845469 0.375703 Sr\n0.500000 0.541266 0.157306 Sr\n0.500000 0.458734 0.842694 Sr\n0.500000 0.041266 0.342694 Sr\n0.500000 0.958734 0.657306 Sr\n0.263503 0.776818 0.963937 Sr\n0.263503 0.223182 0.036063 Sr\n0.736497 0.276818 0.536063 Sr\n0.736497 0.723182 0.463937 Sr\n0.736497 0.223182 0.036063 Sr\n0.736497 0.776818 0.963937 Sr\n0.263503 0.723182 0.463937 Sr\n0.263503 0.276818 0.536063 Sr\n0.236699 0.712792 0.124446 Sr\n0.236699 0.287208 0.875554 Sr\n0.763301 0.212792 0.375554 Sr\n0.763301 0.787208 0.624446 Sr\n0.763301 0.287208 0.875554 Sr\n0.763301 0.712792 0.124446 Sr\n0.236699 0.787208 0.624446 Sr\n0.236699 0.212792 0.375554 Sr\n0.250331 0.970496 0.084990 Sr\n0.250331 0.029504 0.915010 Sr\n0.749669 0.470496 0.415010 Sr\n0.749669 0.529504 0.584990 Sr\n0.749669 0.029504 0.915010 Sr\n0.749669 0.970496 0.084990 Sr\n0.250331 0.529504 0.584990 Sr\n0.250331 0.470496 0.415010 Sr\n0.249439 0.650059 0.294674 Sr\n0.249439 0.349941 0.705326 Sr\n0.750561 0.150059 0.205326 Sr\n0.750561 0.849941 0.794674 Sr\n0.750561 0.349941 0.705326 Sr\n0.750561 0.650059 0.294674 Sr\n0.249439 0.849941 0.794674 Sr\n0.249439 0.150059 0.205326 Sr\n0.249312 0.394742 0.255504 Sr\n0.249312 0.605258 0.744496 Sr\n0.750688 0.894742 0.244496 Sr\n0.750688 0.105258 0.755504 Sr\n0.750688 0.605258 0.744496 Sr\n0.750688 0.394742 0.255504 Sr\n0.249312 0.105258 0.755504 Sr\n0.249312 0.894742 0.244496 Sr\n",
"nsites": 140,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Sr"
],
"chemical_system": "Mg-Si-Sr",
"density": 3.3097712689554903,
"density_atomic": 0.03987794513015833,
"volume": 3510.7124888970966,
"volume_molar": 15.101431982877324,
"formula_full": "Sr52 Mg8 Si80",
"formula_reduced": "Sr13(MgSi10)2",
"formula_anonymous": "A2B13C20",
"energy": -584.6065023000001,
"energy_per_atom": -4.175760730714287,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -590.2865023,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.36e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:06.162000Z",
"spacegroup": 55
}
]
}