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{
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{
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{
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{
"id": "mp-1245117",
"created_at": "2022-09-04T14:48:03.338718Z",
"structure_string": "Zn50 S50\n1.0\n13.617112 -0.384071 -0.423427\n-0.357873 13.717206 -0.040054\n-0.497052 -0.052426 12.781043\nZn S\n50 50\ndirect\n0.556422 0.940808 0.338897 Zn\n0.390006 0.456581 0.063137 Zn\n0.782690 0.125693 0.921448 Zn\n0.628625 0.355932 0.928416 Zn\n0.008030 0.304601 0.370748 Zn\n0.638749 0.209543 0.624915 Zn\n0.913899 0.812398 0.411112 Zn\n0.800881 0.952952 0.184946 Zn\n0.385281 0.263408 0.621198 Zn\n0.741829 0.869770 0.890865 Zn\n0.613244 0.455788 0.610771 Zn\n0.704388 0.182928 0.167426 Zn\n0.869253 0.431193 0.072734 Zn\n0.994100 0.991057 0.834110 Zn\n0.317416 0.604342 0.849550 Zn\n0.608899 0.485817 0.247633 Zn\n0.141689 0.899564 0.636021 Zn\n0.171663 0.800202 0.964942 Zn\n0.907576 0.153972 0.360636 Zn\n0.400530 0.044173 0.591465 Zn\n0.969852 0.262192 0.863697 Zn\n0.535089 0.052500 0.859862 Zn\n0.709305 0.347465 0.264151 Zn\n0.794564 0.964037 0.659199 Zn\n0.271925 0.010413 0.887228 Zn\n0.191815 0.747663 0.749186 Zn\n0.890984 0.671498 0.539606 Zn\n0.336031 0.688437 0.141149 Zn\n0.780553 0.041670 0.491542 Zn\n0.360355 0.264789 0.904771 Zn\n0.293175 0.881906 0.338608 Zn\n0.900320 0.423748 0.607933 Zn\n0.168238 0.683860 0.434458 Zn\n0.342369 0.095133 0.355256 Zn\n0.120891 0.316882 0.124212 Zn\n0.405823 0.063144 0.144291 Zn\n0.587591 0.201983 0.308470 Zn\n0.787267 0.477485 0.804747 Zn\n0.203459 0.123998 0.656787 Zn\n0.301628 0.314540 0.342943 Zn\n0.400642 0.576851 0.359598 Zn\n0.482215 0.654388 0.794348 Zn\n0.122902 0.374226 0.689081 Zn\n0.890256 0.563462 0.311455 Zn\n0.961793 0.050711 0.507799 Zn\n0.347592 0.788959 0.871220 Zn\n0.927214 0.750969 0.091001 Zn\n0.024686 0.611606 0.830101 Zn\n0.165682 0.444813 0.952759 Zn\n0.992178 0.786896 0.668408 Zn\n0.657018 0.201004 0.988518 S\n0.128545 0.959490 0.947404 S\n0.354711 0.444026 0.463710 S\n0.008265 0.377459 0.998120 S\n0.969578 0.289433 0.691339 S\n0.945776 0.117457 0.938937 S\n0.259449 0.320517 0.032106 S\n0.744763 0.490979 0.971709 S\n0.775029 0.907571 0.361231 S\n0.892069 0.572362 0.709686 S\n0.588384 0.617782 0.650604 S\n0.389564 0.744739 0.585787 S\n0.419578 0.227507 0.268797 S\n0.582652 0.783427 0.887451 S\n0.031199 0.575089 0.451467 S\n0.689449 0.180027 0.465934 S\n0.483752 0.875924 0.808392 S\n0.270937 0.571290 0.021297 S\n0.261343 0.656501 0.595637 S\n0.694301 0.015357 0.811714 S\n0.877992 0.406327 0.247639 S\n0.677553 0.349662 0.739285 S\n0.052456 0.040881 0.665003 S\n0.150045 0.363059 0.288353 S\n0.294920 0.705619 0.316666 S\n0.291157 0.975301 0.708513 S\n0.500661 0.676010 0.523265 S\n0.765937 0.579635 0.435541 S\n0.468806 0.402320 0.918773 S\n0.751424 0.438285 0.497960 S\n0.157898 0.517986 0.786868 S\n0.881236 0.861627 0.778199 S\n0.479261 0.369780 0.519762 S\n0.853922 0.111107 0.188318 S\n0.156825 0.861207 0.454656 S\n0.045087 0.432909 0.513734 S\n0.570708 0.042383 0.201471 S\n0.788608 0.831984 0.062599 S\n0.259467 0.273558 0.737974 S\n0.427681 0.962522 0.442185 S\n0.467229 0.566511 0.198702 S\n0.333916 0.827492 0.046233 S\n0.263071 0.003805 0.218583 S\n0.403323 0.104480 0.958563 S\n0.649601 0.813248 0.370818 S\n0.042999 0.683905 0.991153 S\n0.276109 0.170412 0.498478 S\n0.033951 0.940999 0.393975 S\n0.498618 0.151034 0.698206 S\n0.953500 0.713219 0.266946 S\n",
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},
{
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"created_at": "2022-09-04T14:40:24.252654Z",
"structure_string": "Zn50 S50\n1.0\n13.056834 0.260834 0.294711\n0.245561 13.220483 0.165819\n0.270282 0.175417 13.327318\nZn S\n50 50\ndirect\n0.014195 0.412731 0.053779 Zn\n0.374575 0.222470 0.134591 Zn\n0.472960 0.128463 0.938702 Zn\n0.059940 0.936111 0.042615 Zn\n0.489176 0.084247 0.564519 Zn\n0.586968 0.598235 0.953086 Zn\n0.559323 0.979463 0.137663 Zn\n0.710783 0.251719 0.363693 Zn\n0.777157 0.840068 0.677066 Zn\n0.294208 0.820678 0.023545 Zn\n0.404709 0.012755 0.335130 Zn\n0.873849 0.232509 0.918920 Zn\n0.211180 0.476567 0.680164 Zn\n0.894121 0.603758 0.259156 Zn\n0.695464 0.387009 0.766814 Zn\n0.484441 0.367120 0.955082 Zn\n0.417884 0.573510 0.070123 Zn\n0.823339 0.199317 0.624712 Zn\n0.957186 0.218756 0.160748 Zn\n0.452732 0.896917 0.968835 Zn\n0.209696 0.968529 0.372559 Zn\n0.184141 0.917501 0.620718 Zn\n0.733815 0.430813 0.157272 Zn\n0.950059 0.093542 0.411351 Zn\n0.614398 0.501255 0.400902 Zn\n0.964018 0.857112 0.452618 Zn\n0.698773 0.037598 0.847068 Zn\n0.980692 0.367357 0.407099 Zn\n0.796021 0.638930 0.497240 Zn\n0.233252 0.238564 0.829617 Zn\n0.110485 0.189828 0.596656 Zn\n0.404589 0.220506 0.650439 Zn\n0.766736 0.959106 0.278065 Zn\n0.281579 0.144861 0.994275 Zn\n0.696417 0.666120 0.746364 Zn\n0.372644 0.966698 0.146836 Zn\n0.632180 0.714786 0.260041 Zn\n0.190291 0.741220 0.199917 Zn\n0.439703 0.586488 0.613016 Zn\n0.223136 0.246202 0.342421 Zn\n0.163962 0.643972 0.898659 Zn\n0.353058 0.834939 0.390518 Zn\n0.019670 0.468811 0.838301 Zn\n0.946511 0.008355 0.703671 Zn\n0.589332 0.818910 0.657721 Zn\n0.850672 0.672522 0.005656 Zn\n0.925669 0.461368 0.636151 Zn\n0.410440 0.592360 0.878738 Zn\n0.100319 0.198116 0.973918 Zn\n0.241259 0.510889 0.425733 Zn\n0.428384 0.995703 0.823521 S\n0.566115 0.999082 0.416452 S\n0.406559 0.393876 0.104815 S\n0.506422 0.661482 0.743820 S\n0.384476 0.188655 0.303872 S\n0.933411 0.953278 0.311534 S\n0.361194 0.946797 0.594195 S\n0.111149 0.052646 0.709272 S\n0.963675 0.093774 0.031903 S\n0.622247 0.382104 0.283214 S\n0.268238 0.505799 0.842946 S\n0.005050 0.569158 0.976629 S\n0.152442 0.797585 0.806589 S\n0.642514 0.430143 0.926622 S\n0.141818 0.837934 0.475571 S\n0.851246 0.336356 0.064265 S\n0.195684 0.924162 0.174938 S\n0.420644 0.264381 0.837952 S\n0.626094 0.085454 0.004322 S\n0.960578 0.301987 0.574996 S\n0.276662 0.594880 0.560412 S\n0.023394 0.297355 0.841643 S\n0.129143 0.122556 0.425690 S\n0.235466 0.296946 0.659283 S\n0.119745 0.292718 0.124841 S\n0.047315 0.556630 0.693141 S\n0.454291 0.679511 0.205681 S\n0.893130 0.753711 0.571845 S\n0.249182 0.656493 0.053633 S\n0.498446 0.435636 0.530465 S\n0.324633 0.679012 0.309336 S\n0.009061 0.724784 0.210112 S\n0.683707 0.857683 0.175211 S\n0.945031 0.804165 0.087562 S\n0.917730 0.535338 0.410886 S\n0.857794 0.041594 0.557839 S\n0.837228 0.927505 0.812283 S\n0.759943 0.603201 0.155712 S\n0.150689 0.405725 0.343034 S\n0.635605 0.666081 0.428613 S\n0.709432 0.715918 0.911679 S\n0.446458 0.819523 0.540086 S\n0.663861 0.226813 0.541020 S\n0.186169 0.907454 0.910639 S\n0.757177 0.519771 0.661215 S\n0.645730 0.094157 0.310411 S\n0.565112 0.989698 0.735799 S\n0.759058 0.214434 0.791450 S\n0.575131 0.331619 0.625569 S\n0.890842 0.241350 0.326048 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5213336439795935,
"density_atomic": 0.04351102216857247,
"volume": 2298.2682321866687,
"volume_molar": 13.84049479846448,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.77965147,
"energy_per_atom": -3.3577965147,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.62965147,
"band_gap": 0.9623000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.087000Z",
"spacegroup": 1
}
]
}