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{
"id": "mp-1245220",
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"structure_string": "Zn50 S50\n1.0\n13.577372 -0.421889 0.208552\n-0.383108 13.094819 0.587491\n0.181958 0.577742 13.528148\nZn S\n50 50\ndirect\n0.631520 0.898079 0.177812 Zn\n0.427437 0.505798 0.410012 Zn\n0.351740 0.010414 0.566262 Zn\n0.043772 0.425024 0.161734 Zn\n0.292405 0.291882 0.621576 Zn\n0.973833 0.641432 0.006038 Zn\n0.449027 0.459493 0.175247 Zn\n0.989447 0.709938 0.468018 Zn\n0.985706 0.516514 0.531134 Zn\n0.282159 0.097554 0.912894 Zn\n0.214975 0.186687 0.314695 Zn\n0.231664 0.396728 0.977354 Zn\n0.451620 0.165269 0.343874 Zn\n0.853784 0.986325 0.285348 Zn\n0.016806 0.073799 0.782280 Zn\n0.281236 0.671579 0.550198 Zn\n0.122023 0.913928 0.687974 Zn\n0.615176 0.704015 0.844669 Zn\n0.958531 0.271404 0.994701 Zn\n0.833934 0.144999 0.069378 Zn\n0.930708 0.968997 0.542038 Zn\n0.795874 0.783521 0.278264 Zn\n0.311826 0.678965 0.977163 Zn\n0.517963 0.084140 0.012029 Zn\n0.635755 0.926705 0.942989 Zn\n0.000444 0.358499 0.660185 Zn\n0.765686 0.167256 0.375279 Zn\n0.016676 0.825040 0.133536 Zn\n0.378755 0.663011 0.696031 Zn\n0.575119 0.066040 0.668980 Zn\n0.060450 0.093887 0.095916 Zn\n0.836681 0.753782 0.012397 Zn\n0.816078 0.533421 0.724874 Zn\n0.242435 0.491270 0.184804 Zn\n0.246227 0.350485 0.449899 Zn\n0.654164 0.425950 0.895707 Zn\n0.644885 0.328814 0.255276 Zn\n0.108117 0.586410 0.816867 Zn\n0.422052 0.898463 0.766134 Zn\n0.788276 0.259849 0.764713 Zn\n0.165429 0.433246 0.595014 Zn\n0.120383 0.877274 0.968534 Zn\n0.828955 0.414287 0.184336 Zn\n0.928885 0.774770 0.726825 Zn\n0.187943 0.897044 0.188837 Zn\n0.641316 0.595404 0.237310 Zn\n0.584073 0.326127 0.533383 Zn\n0.558687 0.233619 0.822795 Zn\n0.088857 0.557709 0.364126 Zn\n0.450249 0.214510 0.172308 Zn\n0.344239 0.511934 0.037450 S\n0.838734 0.424896 0.608290 S\n0.144546 0.687509 0.941167 S\n0.652914 0.554007 0.778432 S\n0.444891 0.725024 0.834282 S\n0.119413 0.297515 0.081137 S\n0.532574 0.028563 0.842853 S\n0.900755 0.083066 0.408816 S\n0.918799 0.459977 0.043753 S\n0.699603 0.268222 0.916142 S\n0.092198 0.268656 0.412107 S\n0.229275 0.903930 0.469846 S\n0.420034 0.320310 0.829945 S\n0.670646 0.041966 0.063250 S\n0.710103 0.737008 0.140760 S\n0.354939 0.831987 0.061375 S\n0.113727 0.589935 0.192930 S\n0.559441 0.360158 0.110343 S\n0.112751 0.070522 0.933987 S\n0.468742 0.433802 0.556970 S\n0.242256 0.543440 0.444827 S\n0.156229 0.411833 0.830211 S\n0.503210 0.936642 0.598641 S\n0.054508 0.060544 0.613089 S\n0.345163 0.199072 0.765059 S\n0.949707 0.238377 0.791360 S\n0.369250 0.123631 0.056820 S\n0.737510 0.477037 0.305148 S\n0.241639 0.527676 0.725462 S\n0.313635 0.359172 0.277670 S\n0.142710 0.787805 0.556668 S\n0.957301 0.772002 0.301878 S\n0.323834 0.155373 0.461682 S\n0.611267 0.224339 0.407936 S\n0.248603 0.761663 0.284996 S\n0.276664 0.976036 0.720343 S\n0.305435 0.908561 0.929033 S\n0.475341 0.599572 0.266723 S\n0.877274 0.799123 0.568837 S\n0.649002 0.225089 0.667053 S\n0.510614 0.819588 0.067323 S\n0.940713 0.612324 0.804235 S\n0.910419 0.985698 0.124320 S\n0.149158 0.053238 0.235043 S\n0.010592 0.383633 0.342918 S\n0.694710 0.904291 0.332385 S\n0.738463 0.818104 0.876224 S\n0.005289 0.887503 0.823069 S\n0.329114 0.825611 0.392890 S\n0.787299 0.237401 0.210457 S\n",
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"elements": [
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"S"
],
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"updated_at": "2021-11-28T01:34:55.585000Z",
"spacegroup": 1
},
{
"id": "mp-1244969",
"created_at": "2022-09-04T14:46:52.262642Z",
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{
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},
{
"id": "mp-1245199",
"created_at": "2022-09-04T14:46:54.654058Z",
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{
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"created_at": "2022-09-04T14:40:30.555571Z",
"structure_string": "Zn10 S10\n1.0\n31.490471 -1.929692 0.000000\n31.490471 1.929692 0.000000\n31.372222 0.000000 3.340232\nZn S\n10 10\ndirect\n0.366913 0.366913 0.366913 Zn\n0.066915 0.066915 0.066915 Zn\n0.766916 0.766916 0.766916 Zn\n0.133585 0.133585 0.133585 Zn\n0.500247 0.500247 0.500247 Zn\n0.200247 0.200247 0.200247 Zn\n0.900241 0.900241 0.900241 Zn\n0.266933 0.266933 0.266933 Zn\n0.633580 0.633580 0.633580 Zn\n0.000225 0.000225 0.000225 Zn\n0.341890 0.341890 0.341890 S\n0.041944 0.041944 0.041944 S\n0.741898 0.741898 0.741898 S\n0.108613 0.108613 0.108613 S\n0.475232 0.475232 0.475232 S\n0.175277 0.175277 0.175277 S\n0.875229 0.875229 0.875229 S\n0.241949 0.241949 0.241949 S\n0.608591 0.608591 0.608591 S\n0.975243 0.975243 0.975243 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.987164052094539,
"density_atomic": 0.04926701102493601,
"volume": 405.95115441196947,
"volume_molar": 12.223474967766878,
"formula_full": "Zn10 S10",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -74.17885658,
"energy_per_atom": -3.708942829,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.14885658,
"band_gap": 2.0462,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.17e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.611000Z",
"spacegroup": 160
},
{
"id": "mp-581476",
"created_at": "2022-09-04T14:40:43.865228Z",
"structure_string": "Zn12 S12\n1.0\n3.850447 -0.002541 37.632159\n1.918020 3.338735 37.632159\n-0.004394 -0.002541 37.828632\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.861114 0.861114 0.861114 Zn\n0.166669 0.166669 0.166669 Zn\n0.388889 0.388889 0.388889 Zn\n0.916679 0.916679 0.916679 Zn\n0.777783 0.777783 0.777783 Zn\n0.277787 0.277787 0.277787 Zn\n0.000004 0.000004 0.000004 Zn\n0.694459 0.694459 0.694459 Zn\n0.555552 0.555552 0.555552 Zn\n0.638890 0.638890 0.638890 Zn\n0.472221 0.472221 0.472221 Zn\n0.298609 0.298609 0.298609 S\n0.409716 0.409716 0.409716 S\n0.937498 0.937498 0.937498 S\n0.798606 0.798606 0.798606 S\n0.659700 0.659700 0.659700 S\n0.020848 0.020848 0.020848 S\n0.493047 0.493047 0.493047 S\n0.104164 0.104164 0.104164 S\n0.187496 0.187496 0.187496 S\n0.715275 0.715275 0.715275 S\n0.576396 0.576396 0.576396 S\n0.881922 0.881922 0.881922 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.986420486936295,
"density_atomic": 0.04925782323321981,
"volume": 487.2322491062544,
"volume_molar": 12.225754945538537,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.9974669,
"energy_per_atom": -3.749894454166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.9614669,
"band_gap": 2.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.523000Z",
"spacegroup": 160
}
]
}