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{
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{
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{
"id": "mp-1072794",
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{
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{
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"structure_string": "Ba2 La4 Si4 S16\n1.0\n-4.661691 -8.074442 -0.000205\n4.584241 -8.029732 0.083741\n4.719439 2.658375 9.190269\nBa La Si S\n2 4 4 16\ndirect\n0.504780 0.915824 0.251787 Ba\n0.831172 0.415813 0.751777 Ba\n0.189559 0.560396 0.248960 La\n0.809582 0.247723 0.247834 La\n0.499021 0.060377 0.748968 La\n0.190504 0.747702 0.747864 La\n0.678163 0.155150 0.520477 Si\n0.687154 0.655093 0.020467 Si\n0.307049 0.847099 0.480357 Si\n0.326286 0.347064 0.980386 Si\n0.836341 0.955045 0.446788 S\n0.394340 0.226264 0.453683 S\n0.638736 0.387397 0.426126 S\n0.833060 0.726231 0.953669 S\n0.655417 0.455014 0.946787 S\n0.399976 0.887378 0.926155 S\n0.158533 0.060275 0.552410 S\n0.584599 0.798362 0.568158 S\n0.326972 0.618676 0.552706 S\n0.185213 0.298375 0.068147 S\n0.333617 0.560266 0.052422 S\n0.607159 0.118621 0.052755 S\n0.142586 0.920409 0.246738 S\n0.183793 0.420395 0.746736 S\n0.840249 0.057518 0.754024 S\n0.856271 0.557467 0.254016 S\n",
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{
"id": "mp-865115",
"created_at": "2022-09-04T14:45:54.897103Z",
"structure_string": "Na1 Nd1 Hg2\n1.0\n0.000000 3.743694 3.743694\n3.743694 0.000000 3.743694\n3.743694 3.743694 0.000000\nNa Nd Hg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nd\n0.250000 0.250000 0.250000 Hg\n0.750000 0.750000 0.750000 Hg\n",
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{
"id": "mp-8347",
"created_at": "2022-09-04T14:45:28.792796Z",
"structure_string": "Ba4 Mn4 S8\n1.0\n4.160069 0.000000 0.000000\n0.000000 7.194856 0.000000\n0.000000 0.000000 14.024404\nBa Mn S\n4 4 8\ndirect\n0.250000 0.206784 0.871613 Ba\n0.750000 0.793216 0.128387 Ba\n0.250000 0.706784 0.628387 Ba\n0.750000 0.293216 0.371613 Ba\n0.750000 0.731678 0.863899 Mn\n0.750000 0.231678 0.636101 Mn\n0.250000 0.268322 0.136101 Mn\n0.250000 0.768322 0.363899 Mn\n0.250000 0.031245 0.258850 S\n0.750000 0.968755 0.741150 S\n0.250000 0.531245 0.241150 S\n0.750000 0.468755 0.758850 S\n0.250000 0.262277 0.547927 S\n0.750000 0.237723 0.047927 S\n0.250000 0.762277 0.952073 S\n0.750000 0.737723 0.452073 S\n",
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"formula_full": "Ba4 Mn4 S8",
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{
"id": "mp-1199217",
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"structure_string": "K8 Tl4 Cl20 O8\n1.0\n0.360016 0.000000 8.054822\n10.088048 0.000000 -1.576992\n0.000000 12.825289 0.000000\nK Tl Cl O\n8 4 20 8\ndirect\n0.483242 0.417018 0.183318 K\n0.016758 0.582982 0.683318 K\n0.516758 0.582982 0.816682 K\n0.983242 0.417018 0.316682 K\n0.580773 0.037051 0.846466 K\n0.919227 0.962949 0.346466 K\n0.419227 0.962949 0.153534 K\n0.080773 0.037051 0.653534 K\n0.549794 0.210308 0.499725 Tl\n0.950206 0.789692 0.999725 Tl\n0.450207 0.789692 0.500275 Tl\n0.049793 0.210308 0.000275 Tl\n0.803754 0.002992 0.058751 Cl\n0.696246 0.997008 0.558751 Cl\n0.196246 0.997008 0.941249 Cl\n0.303754 0.002992 0.441249 Cl\n0.826316 0.366427 0.044138 Cl\n0.673684 0.633573 0.544138 Cl\n0.173684 0.633573 0.955862 Cl\n0.326316 0.366427 0.455862 Cl\n0.337212 0.340486 0.952481 Cl\n0.162788 0.659514 0.452481 Cl\n0.662788 0.659514 0.047519 Cl\n0.837212 0.340486 0.547519 Cl\n0.925656 0.222102 0.813047 Cl\n0.574344 0.777898 0.313047 Cl\n0.074344 0.777898 0.186953 Cl\n0.425656 0.222102 0.686953 Cl\n0.153800 0.191170 0.190213 Cl\n0.346200 0.808830 0.690213 Cl\n0.846200 0.808830 0.809787 Cl\n0.653800 0.191170 0.309787 Cl\n0.552149 0.202705 0.027338 O\n0.947851 0.797295 0.527338 O\n0.447851 0.797295 0.972662 O\n0.052149 0.202705 0.472662 O\n0.804593 0.434084 0.837869 O\n0.695407 0.565916 0.337869 O\n0.195407 0.565916 0.162131 O\n0.304593 0.434084 0.662131 O\n",
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{
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{
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"structure_string": "K2 Ce2 Si2 S8\n1.0\n6.606573 0.000000 0.000000\n0.000000 6.577744 0.000000\n0.000000 2.578709 8.452273\nK Ce Si S\n2 2 2 8\ndirect\n0.750000 0.273823 0.933921 K\n0.250000 0.726177 0.066079 K\n0.750000 0.232103 0.448913 Ce\n0.250000 0.767897 0.551087 Ce\n0.750000 0.783635 0.318440 Si\n0.250000 0.216365 0.681560 Si\n0.501422 0.003798 0.720882 S\n0.001422 0.996202 0.279118 S\n0.498578 0.996202 0.279118 S\n0.998578 0.003798 0.720882 S\n0.750000 0.585774 0.168329 S\n0.250000 0.414226 0.831671 S\n0.750000 0.602109 0.562696 S\n0.250000 0.397891 0.437304 S\n",
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{
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"formula_anonymous": "AB2C4",
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"energy_per_atom": -5.315273012857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.20691109,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:47.911000Z",
"spacegroup": 38
}
]
}