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{
"id": "mp-1245248",
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"updated_at": "2021-11-28T01:34:24.408000Z",
"spacegroup": 1
},
{
"id": "mp-581412",
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"structure_string": "Zn12 S12\n1.0\n3.849687 -0.002317 37.628542\n1.917835 3.337964 37.628542\n-0.004006 -0.002317 37.824956\nZn S\n12 12\ndirect\n0.083339 0.083339 0.083339 Zn\n0.527786 0.527786 0.527786 Zn\n0.611120 0.611120 0.611120 Zn\n0.166673 0.166673 0.166673 Zn\n0.361126 0.361126 0.361126 Zn\n0.805553 0.805553 0.805553 Zn\n0.888883 0.888883 0.888883 Zn\n0.722222 0.722222 0.722222 Zn\n0.000002 0.000002 0.000002 Zn\n0.305564 0.305564 0.305564 Zn\n0.444454 0.444454 0.444454 Zn\n0.250006 0.250006 0.250006 Zn\n0.104164 0.104164 0.104164 S\n0.909709 0.909709 0.909709 S\n0.270815 0.270815 0.270815 S\n0.381939 0.381939 0.381939 S\n0.465272 0.465272 0.465272 S\n0.826380 0.826380 0.826380 S\n0.743048 0.743048 0.743048 S\n0.548604 0.548604 0.548604 S\n0.187497 0.187497 0.187497 S\n0.020844 0.020844 0.020844 S\n0.631957 0.631957 0.631957 S\n0.326368 0.326368 0.326368 S\n",
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{
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{
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"created_at": "2022-09-04T14:44:27.249721Z",
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{
"id": "mp-556005",
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{
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"structure_string": "Zn50 S50\n1.0\n11.878015 -0.109953 -0.364779\n-0.058969 13.770372 -0.206565\n-0.450170 -0.231841 14.125235\nZn S\n50 50\ndirect\n0.311621 0.799797 0.153476 Zn\n0.058498 0.942924 0.941998 Zn\n0.544207 0.009336 0.811536 Zn\n0.173174 0.260974 0.276160 Zn\n0.016553 0.717987 0.253397 Zn\n0.385931 0.415517 0.425381 Zn\n0.137628 0.214325 0.702771 Zn\n0.882847 0.829178 0.937063 Zn\n0.907900 0.562091 0.784096 Zn\n0.110946 0.294874 0.531564 Zn\n0.584371 0.128997 0.584738 Zn\n0.977026 0.969662 0.575866 Zn\n0.258661 0.326490 0.810998 Zn\n0.199173 0.540731 0.559626 Zn\n0.896656 0.504850 0.480062 Zn\n0.599478 0.221886 0.410993 Zn\n0.230573 0.167519 0.092001 Zn\n0.867124 0.083902 0.681134 Zn\n0.344555 0.906391 0.892388 Zn\n0.184221 0.373380 0.119268 Zn\n0.126366 0.712887 0.863123 Zn\n0.615568 0.906984 0.405902 Zn\n0.851338 0.332652 0.641728 Zn\n0.769279 0.029943 0.364329 Zn\n0.163278 0.122392 0.548671 Zn\n0.742487 0.016420 0.540977 Zn\n0.750782 0.849992 0.209583 Zn\n0.618967 0.720026 0.828767 Zn\n0.309149 0.964559 0.636690 Zn\n0.511974 0.089806 0.183284 Zn\n0.658733 0.476505 0.955420 Zn\n0.730109 0.577384 0.646071 Zn\n0.386802 0.219185 0.982324 Zn\n0.863682 0.010534 0.962208 Zn\n0.387377 0.060560 0.417535 Zn\n0.175278 0.203820 0.916787 Zn\n0.904923 0.432721 0.185139 Zn\n0.355196 0.602802 0.948365 Zn\n0.110369 0.511280 0.710395 Zn\n0.753065 0.731979 0.427469 Zn\n0.011335 0.394250 0.818503 Zn\n0.615819 0.451707 0.390389 Zn\n0.376072 0.311973 0.195912 Zn\n0.822445 0.663806 0.053260 Zn\n0.984560 0.129395 0.207304 Zn\n0.602373 0.395670 0.173451 Zn\n0.516615 0.789187 0.614860 Zn\n0.517113 0.860545 0.042062 Zn\n0.279430 0.668022 0.368224 Zn\n0.932677 0.661842 0.641860 Zn\n0.368593 0.109606 0.569469 S\n0.354551 0.837818 0.520450 S\n0.711276 0.017803 0.190580 S\n0.948212 0.748279 0.407292 S\n0.255487 0.602156 0.810079 S\n0.201526 0.361852 0.406006 S\n0.823130 0.089428 0.106422 S\n0.429063 0.706099 0.063436 S\n0.685256 0.781425 0.966054 S\n0.944936 0.233786 0.746831 S\n0.775800 0.441327 0.837285 S\n0.755899 0.377853 0.289743 S\n0.481010 0.010591 0.961524 S\n0.194608 0.530221 0.184657 S\n0.096227 0.763509 0.704468 S\n0.741180 0.228270 0.303415 S\n0.550830 0.351716 0.505850 S\n0.010945 0.298790 0.165325 S\n0.683511 0.845276 0.555999 S\n0.062265 0.016840 0.434952 S\n0.942085 0.115666 0.372937 S\n0.690612 0.187533 0.827516 S\n0.199542 0.781612 0.279018 S\n0.042557 0.103556 0.971248 S\n0.696642 0.411750 0.699570 S\n0.412762 0.898146 0.396450 S\n0.441556 0.170790 0.315314 S\n0.922760 0.347389 0.500371 S\n0.561229 0.645434 0.696938 S\n0.465167 0.462121 0.268940 S\n0.531236 0.242559 0.102756 S\n0.940705 0.831731 0.670524 S\n0.755120 0.045260 0.819887 S\n0.636624 0.771309 0.300265 S\n0.359430 0.580263 0.482682 S\n0.446016 0.342762 0.869777 S\n0.746139 0.515254 0.099945 S\n0.143034 0.373904 0.945898 S\n0.176125 0.096213 0.225816 S\n0.903792 0.798534 0.138039 S\n0.020610 0.635404 0.492901 S\n0.200536 0.839485 0.966049 S\n0.430626 0.882051 0.748445 S\n0.448031 0.928575 0.180163 S\n0.719944 0.574389 0.476464 S\n0.136163 0.026942 0.690909 S\n0.024505 0.566726 0.173421 S\n0.945904 0.667441 0.917735 S\n0.468981 0.458890 0.971125 S\n0.539993 0.165110 0.745206 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.507317491120556,
"density_atomic": 0.0433378329171619,
"volume": 2307.4527097638916,
"volume_molar": 13.895805015241582,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.70284611,
"energy_per_atom": -3.2870284611,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.55284611,
"band_gap": 0.8362,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.14e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.493000Z",
"spacegroup": 1
},
{
"id": "mp-1245220",
"created_at": "2022-09-04T14:40:14.980537Z",
"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",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.375122213406979,
"density_atomic": 0.04170437461961883,
"volume": 2397.8299857530383,
"volume_molar": 14.440069692753593,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.32259952,
"energy_per_atom": -3.3232259951999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -307.17259952,
"band_gap": 1.0240000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.585000Z",
"spacegroup": 1
}
]
}