HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=52",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=50",
"results": [
{
"id": "mp-555543",
"created_at": "2022-09-04T14:48:28.914313Z",
"structure_string": "Zn24 S24\n1.0\n1.926766 -3.337257 0.000000\n1.926766 3.337257 0.000000\n0.000000 0.000000 75.571711\nZn S\n24 24\ndirect\n0.000000 0.000000 0.333343 Zn\n0.333333 0.666667 0.666668 Zn\n0.333333 0.666667 0.291669 Zn\n0.666667 0.333333 0.083333 Zn\n0.000000 0.000000 0.583334 Zn\n0.000000 0.000000 0.708330 Zn\n0.666667 0.333333 0.500001 Zn\n0.666667 0.333333 0.916668 Zn\n0.666667 0.333333 0.208333 Zn\n0.666667 0.333333 0.625001 Zn\n0.000000 0.000000 0.833334 Zn\n0.333333 0.666667 0.541672 Zn\n0.333333 0.666667 0.041681 Zn\n0.000000 0.000000 0.125001 Zn\n0.333333 0.666667 0.166671 Zn\n0.333333 0.666667 0.416672 Zn\n0.000000 0.000000 0.458334 Zn\n0.333333 0.666667 0.750011 Zn\n0.333333 0.666667 0.958339 Zn\n0.000000 0.000000 0.249998 Zn\n0.666667 0.333333 0.791671 Zn\n0.666667 0.333333 0.375001 Zn\n0.333333 0.666667 0.874998 Zn\n0.000000 0.000000 0.999998 Zn\n0.666667 0.333333 0.947938 S\n0.333333 0.666667 0.781247 S\n0.333333 0.666667 0.197916 S\n0.000000 0.000000 0.364578 S\n0.000000 0.000000 0.489580 S\n0.666667 0.333333 0.531248 S\n0.666667 0.333333 0.656248 S\n0.000000 0.000000 0.739602 S\n0.333333 0.666667 0.447916 S\n0.666667 0.333333 0.239579 S\n0.333333 0.666667 0.906226 S\n0.333333 0.666667 0.989555 S\n0.666667 0.333333 0.114578 S\n0.000000 0.000000 0.614580 S\n0.000000 0.000000 0.156248 S\n0.000000 0.000000 0.281226 S\n0.333333 0.666667 0.697893 S\n0.333333 0.666667 0.072915 S\n0.333333 0.666667 0.572916 S\n0.000000 0.000000 0.864579 S\n0.666667 0.333333 0.822916 S\n0.666667 0.333333 0.406248 S\n0.333333 0.666667 0.322939 S\n0.000000 0.000000 0.031270 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997065361470341,
"density_atomic": 0.049389355606650094,
"volume": 971.8693311628666,
"volume_molar": 12.193195651228828,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.4988661,
"energy_per_atom": -3.7603930437499997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.4268661,
"band_gap": 2.0698,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.48e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.018000Z",
"spacegroup": 156
},
{
"id": "mp-1245317",
"created_at": "2022-09-04T14:41:24.483422Z",
"structure_string": "Zn50 S50\n1.0\n13.025911 -0.795588 -0.023757\n-0.793356 13.466617 0.123118\n-0.049086 0.116378 13.773969\nZn S\n50 50\ndirect\n0.556755 0.949967 0.330781 Zn\n0.321818 0.617173 0.747905 Zn\n0.396560 0.826661 0.575321 Zn\n0.080659 0.273140 0.366948 Zn\n0.383369 0.219394 0.713834 Zn\n0.071910 0.047301 0.716481 Zn\n0.506359 0.313879 0.106709 Zn\n0.818482 0.740308 0.309815 Zn\n0.944936 0.418990 0.578677 Zn\n0.384670 0.190020 0.984613 Zn\n0.013038 0.000075 0.331448 Zn\n0.101500 0.123936 0.104297 Zn\n0.517246 0.888859 0.731616 Zn\n0.878042 0.180383 0.189953 Zn\n0.089980 0.189285 0.824844 Zn\n0.173825 0.703609 0.431244 Zn\n0.358164 0.970484 0.720529 Zn\n0.681183 0.532771 0.907895 Zn\n0.868826 0.192882 0.015154 Zn\n0.647118 0.108857 0.819956 Zn\n0.717936 0.908396 0.523213 Zn\n0.646190 0.663129 0.244313 Zn\n0.414523 0.610076 0.984852 Zn\n0.434073 0.942711 0.896519 Zn\n0.892562 0.925175 0.919205 Zn\n0.901199 0.149257 0.518588 Zn\n0.764918 0.456165 0.143886 Zn\n0.050315 0.862711 0.144479 Zn\n0.637404 0.660892 0.651560 Zn\n0.866378 0.042382 0.789182 Zn\n0.330354 0.015145 0.223107 Zn\n0.730265 0.821188 0.162848 Zn\n0.911633 0.628481 0.739028 Zn\n0.054195 0.602343 0.242923 Zn\n0.235557 0.462553 0.455839 Zn\n0.847835 0.380434 0.834212 Zn\n0.452984 0.533194 0.173175 Zn\n0.147317 0.805192 0.651264 Zn\n0.725516 0.805828 0.873831 Zn\n0.743570 0.169734 0.679138 Zn\n0.386332 0.399647 0.523147 Zn\n0.191342 0.991709 0.934435 Zn\n0.902083 0.647252 0.061897 Zn\n0.960413 0.739329 0.533553 Zn\n0.245431 0.736450 0.020676 Zn\n0.448873 0.825888 0.173400 Zn\n0.584313 0.397210 0.668971 Zn\n0.577403 0.285592 0.944924 Zn\n0.773035 0.583214 0.503433 Zn\n0.606020 0.095876 0.124373 Zn\n0.267740 0.619848 0.901486 S\n0.817491 0.280221 0.563304 S\n0.192702 0.937261 0.767962 S\n0.963574 0.478336 0.741565 S\n0.736238 0.661957 0.788832 S\n0.163851 0.260240 0.217713 S\n0.450536 0.122986 0.838957 S\n0.703138 0.004383 0.391731 S\n0.812907 0.783186 0.017289 S\n0.664875 0.382550 0.818637 S\n0.237696 0.295670 0.739455 S\n0.056727 0.060421 0.544734 S\n0.426560 0.490743 0.737115 S\n0.608281 0.919557 0.870310 S\n0.574154 0.582838 0.022842 S\n0.081737 0.703806 0.098526 S\n0.874151 0.589505 0.229639 S\n0.351553 0.405069 0.091295 S\n0.205168 0.168037 0.966020 S\n0.614511 0.526837 0.556108 S\n0.201271 0.395493 0.149640 S\n0.835879 0.492363 0.992556 S\n0.572390 0.805448 0.601347 S\n0.201074 0.143909 0.515399 S\n0.349377 0.382432 0.827176 S\n0.919246 0.228245 0.857876 S\n0.315771 0.905665 0.015262 S\n0.647574 0.341726 0.224142 S\n0.110772 0.838105 0.477161 S\n0.435462 0.136056 0.140123 S\n0.794567 0.760221 0.474219 S\n0.910074 0.880717 0.243296 S\n0.396975 0.999178 0.556894 S\n0.699769 0.198788 0.243159 S\n0.197944 0.582817 0.333680 S\n0.294501 0.057754 0.450572 S\n0.362934 0.676491 0.139122 S\n0.271778 0.698055 0.610673 S\n0.937607 0.565508 0.484182 S\n0.482999 0.276202 0.586409 S\n0.601223 0.921791 0.139816 S\n0.977153 0.782051 0.699068 S\n0.686939 0.159027 0.982436 S\n0.153257 0.003991 0.222634 S\n0.092272 0.357234 0.504836 S\n0.554770 0.528649 0.301721 S\n0.033201 0.970056 0.012554 S\n0.829225 0.016093 0.622588 S\n0.389918 0.890626 0.316695 S\n0.944065 0.148822 0.347296 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3618855632962736,
"density_atomic": 0.04154081721931703,
"volume": 2407.2708890642302,
"volume_molar": 14.49692414139514,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.24382169,
"energy_per_atom": -3.3424382169,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.09382169,
"band_gap": 1.1525,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.772000Z",
"spacegroup": 1
},
{
"id": "mp-560725",
"created_at": "2022-09-04T14:43:24.178690Z",
"structure_string": "Zn16 S16\n1.0\n1.926933 -3.337547 0.000000\n1.926933 3.337547 0.000000\n0.000000 0.000000 50.390606\nZn S\n16 16\ndirect\n0.333333 0.666667 0.500005 Zn\n0.333333 0.666667 0.875007 Zn\n0.666667 0.333333 0.187511 Zn\n0.000000 0.000000 0.437498 Zn\n0.333333 0.666667 0.125013 Zn\n0.666667 0.333333 0.000005 Zn\n0.666667 0.333333 0.625013 Zn\n0.000000 0.000000 0.250004 Zn\n0.000000 0.000000 0.937498 Zn\n0.666667 0.333333 0.812501 Zn\n0.333333 0.666667 0.687511 Zn\n0.000000 0.000000 0.750004 Zn\n0.666667 0.333333 0.375007 Zn\n0.000000 0.000000 0.562527 Zn\n0.333333 0.666667 0.312501 Zn\n0.000000 0.000000 0.062527 Zn\n0.666667 0.333333 0.046910 S\n0.000000 0.000000 0.109366 S\n0.333333 0.666667 0.359365 S\n0.666667 0.333333 0.421860 S\n0.666667 0.333333 0.671867 S\n0.333333 0.666667 0.546910 S\n0.666667 0.333333 0.859365 S\n0.000000 0.000000 0.484320 S\n0.000000 0.000000 0.984320 S\n0.000000 0.000000 0.796854 S\n0.333333 0.666667 0.734352 S\n0.000000 0.000000 0.296854 S\n0.333333 0.666667 0.921860 S\n0.000000 0.000000 0.609366 S\n0.333333 0.666667 0.171867 S\n0.666667 0.333333 0.234352 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995620999931173,
"density_atomic": 0.04937150849152155,
"volume": 648.1470989588112,
"volume_molar": 12.197603322236283,
"formula_full": "Zn16 S16",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -120.33651375,
"energy_per_atom": -3.7605160546875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.28851375,
"band_gap": 2.0616,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003208,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:17.281000Z",
"spacegroup": 186
},
{
"id": "mp-555779",
"created_at": "2022-09-04T14:46:02.993615Z",
"structure_string": "Zn16 S16\n1.0\n1.927011 -3.337682 0.000000\n1.927011 3.337682 0.000000\n0.000000 0.000000 50.392951\nZn S\n16 16\ndirect\n0.333333 0.666667 0.625012 Zn\n0.666667 0.333333 0.125013 Zn\n0.000000 0.000000 0.375008 Zn\n0.333333 0.666667 0.062527 Zn\n0.666667 0.333333 0.500008 Zn\n0.333333 0.666667 0.250004 Zn\n0.666667 0.333333 0.312502 Zn\n0.000000 0.000000 0.750003 Zn\n0.666667 0.333333 0.687511 Zn\n0.000000 0.000000 0.187511 Zn\n0.333333 0.666667 0.437516 Zn\n0.333333 0.666667 0.937523 Zn\n0.000000 0.000000 0.562502 Zn\n0.666667 0.333333 0.875003 Zn\n0.333333 0.666667 0.812482 Zn\n0.000000 0.000000 0.000005 Zn\n0.000000 0.000000 0.234352 S\n0.333333 0.666667 0.296855 S\n0.666667 0.333333 0.359367 S\n0.666667 0.333333 0.546866 S\n0.333333 0.666667 0.109367 S\n0.666667 0.333333 0.734352 S\n0.333333 0.666667 0.984324 S\n0.666667 0.333333 0.921905 S\n0.000000 0.000000 0.796850 S\n0.333333 0.666667 0.671867 S\n0.000000 0.000000 0.421865 S\n0.333333 0.666667 0.859314 S\n0.000000 0.000000 0.609363 S\n0.000000 0.000000 0.046909 S\n0.666667 0.333333 0.171868 S\n0.333333 0.666667 0.484365 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9951117448061377,
"density_atomic": 0.049365215929306434,
"volume": 648.2297179825096,
"volume_molar": 12.19915814533055,
"formula_full": "Zn16 S16",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -120.33649431,
"energy_per_atom": -3.7605154471875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.28849431,
"band_gap": 2.0474,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002666,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.551000Z",
"spacegroup": 156
},
{
"id": "mp-1244980",
"created_at": "2022-09-04T14:41:28.190632Z",
"structure_string": "Zn50 S50\n1.0\n13.523108 0.512789 -0.311606\n0.611428 13.237389 0.027604\n-0.379339 0.062859 13.579824\nZn S\n50 50\ndirect\n0.920983 0.450821 0.978882 Zn\n0.432946 0.209336 0.142651 Zn\n0.351017 0.000173 0.949870 Zn\n0.939384 0.708109 0.986125 Zn\n0.299028 0.132261 0.719589 Zn\n0.688827 0.752883 0.926780 Zn\n0.850720 0.230635 0.194601 Zn\n0.524335 0.523391 0.376210 Zn\n0.906176 0.637232 0.811140 Zn\n0.152914 0.783530 0.157450 Zn\n0.289193 0.783104 0.282072 Zn\n0.068177 0.147810 0.038118 Zn\n0.343458 0.375195 0.679517 Zn\n0.823229 0.484781 0.371449 Zn\n0.882524 0.261800 0.902124 Zn\n0.413420 0.271685 0.900908 Zn\n0.502590 0.487724 0.044937 Zn\n0.567672 0.172260 0.770092 Zn\n0.993327 0.039605 0.278965 Zn\n0.642446 0.281035 0.011965 Zn\n0.207854 0.063126 0.410296 Zn\n0.006465 0.881025 0.504607 Zn\n0.633565 0.642370 0.130513 Zn\n0.747100 0.010880 0.389837 Zn\n0.614900 0.762970 0.350435 Zn\n0.816072 0.243570 0.439112 Zn\n0.098175 0.959724 0.003933 Zn\n0.946938 0.417693 0.585022 Zn\n0.006671 0.665757 0.495234 Zn\n0.874023 0.151720 0.631596 Zn\n0.245257 0.525674 0.410604 Zn\n0.474642 0.000235 0.365615 Zn\n0.827680 0.753345 0.264903 Zn\n0.159510 0.284102 0.260174 Zn\n0.779378 0.703373 0.547559 Zn\n0.327079 0.748670 0.097222 Zn\n0.548043 0.633015 0.837085 Zn\n0.048729 0.559986 0.152380 Zn\n0.279941 0.793505 0.497023 Zn\n0.376263 0.262097 0.355041 Zn\n0.311542 0.609760 0.663244 Zn\n0.303153 0.810855 0.763071 Zn\n0.119940 0.315065 0.822198 Zn\n0.047259 0.748463 0.790811 Zn\n0.532444 0.928941 0.801458 Zn\n0.822992 0.969325 0.852232 Zn\n0.058354 0.075151 0.849637 Zn\n0.311967 0.545067 0.887555 Zn\n0.292539 0.446785 0.172710 Zn\n0.860468 0.885278 0.157626 Zn\n0.497549 0.760465 0.164240 S\n0.360759 0.971969 0.774366 S\n0.642408 0.557343 0.988518 S\n0.439767 0.528966 0.773778 S\n0.543084 0.343157 0.130948 S\n0.768655 0.339453 0.304553 S\n0.521945 0.795303 0.907045 S\n0.048615 0.025969 0.441874 S\n0.026929 0.192683 0.201513 S\n0.345838 0.566794 0.057817 S\n0.422972 0.214529 0.660570 S\n0.275402 0.376951 0.842662 S\n0.072600 0.764318 0.615694 S\n0.569901 0.316268 0.858966 S\n0.186472 0.700834 0.393237 S\n0.039875 0.314849 0.967958 S\n0.034302 0.916744 0.156773 S\n0.449116 0.121883 0.990565 S\n0.797094 0.207408 0.032208 S\n0.958036 0.255572 0.539416 S\n0.240225 0.482977 0.578412 S\n0.134951 0.166672 0.734122 S\n0.324067 0.930566 0.386057 S\n0.228065 0.230632 0.416498 S\n0.270703 0.280828 0.130756 S\n0.976280 0.458690 0.749270 S\n0.103312 0.671053 0.042568 S\n0.870581 0.789200 0.438639 S\n0.214110 0.677133 0.804826 S\n0.387977 0.440959 0.333419 S\n0.386346 0.754045 0.622100 S\n0.885966 0.566261 0.091257 S\n0.618923 0.909880 0.425339 S\n0.818022 0.044718 0.245687 S\n0.145048 0.468621 0.265386 S\n0.744066 0.119246 0.521894 S\n0.007644 0.906487 0.855752 S\n0.711275 0.627196 0.285339 S\n0.978803 0.508468 0.447775 S\n0.462620 0.700140 0.303518 S\n0.812042 0.846525 0.984252 S\n0.724251 0.655302 0.780293 S\n0.500161 0.153344 0.301711 S\n0.258286 0.874028 0.983628 S\n0.845585 0.425062 0.818583 S\n0.727251 0.780537 0.685902 S\n0.657642 0.019631 0.767647 S\n0.886265 0.124797 0.797423 S\n0.596791 0.524061 0.529129 S\n0.750154 0.532529 0.525132 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.337210928998438,
"density_atomic": 0.04123592746205983,
"volume": 2425.069742689977,
"volume_molar": 14.604111343296022,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -341.6701571,
"energy_per_atom": -3.416701571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -316.5201571,
"band_gap": 1.3911,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.614000Z",
"spacegroup": 1
},
{
"id": "mp-554115",
"created_at": "2022-09-04T14:42:05.953535Z",
"structure_string": "Zn24 S24\n1.0\n1.926951 -3.337577 0.000000\n1.926951 3.337577 0.000000\n0.000000 0.000000 75.560539\nZn S\n24 24\ndirect\n0.000000 0.000000 0.708334 Zn\n0.666667 0.333333 0.666672 Zn\n0.000000 0.000000 0.333333 Zn\n0.666667 0.333333 0.291672 Zn\n0.333333 0.666667 0.375002 Zn\n0.000000 0.000000 0.083333 Zn\n0.000000 0.000000 0.583333 Zn\n0.000000 0.000000 0.208333 Zn\n0.666667 0.333333 0.541672 Zn\n0.333333 0.666667 0.750001 Zn\n0.666667 0.333333 0.041681 Zn\n0.000000 0.000000 0.458334 Zn\n0.333333 0.666667 0.125002 Zn\n0.666667 0.333333 0.166672 Zn\n0.666667 0.333333 0.416672 Zn\n0.333333 0.666667 0.500002 Zn\n0.333333 0.666667 0.625001 Zn\n0.000000 0.000000 0.833330 Zn\n0.666667 0.333333 0.791672 Zn\n0.666667 0.333333 0.958330 Zn\n0.333333 0.666667 0.874998 Zn\n0.000000 0.000000 0.916681 Zn\n0.333333 0.666667 0.999999 Zn\n0.333333 0.666667 0.250002 Zn\n0.666667 0.333333 0.197916 S\n0.000000 0.000000 0.864556 S\n0.333333 0.666667 0.406248 S\n0.000000 0.000000 0.614579 S\n0.333333 0.666667 0.531248 S\n0.666667 0.333333 0.447916 S\n0.666667 0.333333 0.989556 S\n0.000000 0.000000 0.739579 S\n0.333333 0.666667 0.031271 S\n0.666667 0.333333 0.822916 S\n0.333333 0.666667 0.781248 S\n0.000000 0.000000 0.947915 S\n0.333333 0.666667 0.156248 S\n0.666667 0.333333 0.697916 S\n0.000000 0.000000 0.489579 S\n0.333333 0.666667 0.656248 S\n0.333333 0.666667 0.281248 S\n0.000000 0.000000 0.364579 S\n0.666667 0.333333 0.572916 S\n0.666667 0.333333 0.072915 S\n0.000000 0.000000 0.114578 S\n0.000000 0.000000 0.239579 S\n0.666667 0.333333 0.322916 S\n0.333333 0.666667 0.906271 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996889295770921,
"density_atomic": 0.04938718006768528,
"volume": 971.9121426697345,
"volume_molar": 12.193732769813215,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.50932773,
"energy_per_atom": -3.760610994375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.43732773,
"band_gap": 2.2864999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.33e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:44.984000Z",
"spacegroup": 156
},
{
"id": "mp-557009",
"created_at": "2022-09-04T14:42:43.347064Z",
"structure_string": "Zn20 S20\n1.0\n1.926501 -3.336797 0.000000\n1.926501 3.336797 0.000000\n0.000000 0.000000 63.024994\nZn S\n20 20\ndirect\n0.000000 0.000000 0.450009 Zn\n0.666667 0.333333 0.700012 Zn\n0.666667 0.333333 0.200008 Zn\n0.333333 0.666667 0.150013 Zn\n0.000000 0.000000 0.900009 Zn\n0.666667 0.333333 0.950019 Zn\n0.333333 0.666667 0.550008 Zn\n0.333333 0.666667 0.800013 Zn\n0.000000 0.000000 0.750013 Zn\n0.000000 0.000000 0.100012 Zn\n0.333333 0.666667 0.650023 Zn\n0.666667 0.333333 0.400019 Zn\n0.000000 0.000000 0.600009 Zn\n0.333333 0.666667 0.000009 Zn\n0.666667 0.333333 0.050024 Zn\n0.666667 0.333333 0.300019 Zn\n0.333333 0.666667 0.350009 Zn\n0.000000 0.000000 0.250009 Zn\n0.666667 0.333333 0.850008 Zn\n0.666667 0.333333 0.500023 Zn\n0.666667 0.333333 0.337457 S\n0.666667 0.333333 0.887459 S\n0.333333 0.666667 0.587458 S\n0.000000 0.000000 0.137486 S\n0.666667 0.333333 0.737486 S\n0.666667 0.333333 0.087485 S\n0.333333 0.666667 0.037517 S\n0.000000 0.000000 0.287517 S\n0.000000 0.000000 0.787486 S\n0.666667 0.333333 0.987457 S\n0.000000 0.000000 0.637518 S\n0.666667 0.333333 0.237459 S\n0.000000 0.000000 0.937517 S\n0.333333 0.666667 0.387517 S\n0.000000 0.000000 0.487517 S\n0.666667 0.333333 0.437457 S\n0.333333 0.666667 0.187486 S\n0.333333 0.666667 0.837486 S\n0.666667 0.333333 0.537484 S\n0.333333 0.666667 0.687485 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995085219252828,
"density_atomic": 0.04936488816884555,
"volume": 810.2925274171738,
"volume_molar": 12.19923914220595,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40102566000002,
"energy_per_atom": -3.7600256415000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34102566,
"band_gap": 2.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:56.409000Z",
"spacegroup": 156
},
{
"id": "mp-1245316",
"created_at": "2022-09-04T14:39:05.765076Z",
"structure_string": "Zn50 S50\n1.0\n13.380230 0.008801 0.345159\n0.004372 13.537010 0.527514\n0.346328 0.524718 13.438789\nZn S\n50 50\ndirect\n0.575071 0.015919 0.608607 Zn\n0.141907 0.544842 0.770166 Zn\n0.924017 0.184154 0.917832 Zn\n0.588798 0.344601 0.895973 Zn\n0.063325 0.117674 0.474432 Zn\n0.567258 0.124976 0.360925 Zn\n0.741471 0.645644 0.460960 Zn\n0.494576 0.782564 0.203021 Zn\n0.470134 0.279442 0.542305 Zn\n0.841877 0.069377 0.140644 Zn\n0.877867 0.417957 0.584286 Zn\n0.531896 0.989853 0.049669 Zn\n0.869830 0.513499 0.263594 Zn\n0.024707 0.005004 0.746442 Zn\n0.419456 0.570752 0.778701 Zn\n0.612118 0.446176 0.109225 Zn\n0.093534 0.904570 0.600970 Zn\n0.084672 0.860670 0.147934 Zn\n0.109247 0.144318 0.044699 Zn\n0.278923 0.703926 0.285481 Zn\n0.066872 0.290270 0.887028 Zn\n0.484127 0.157059 0.747787 Zn\n0.674904 0.390357 0.363835 Zn\n0.729742 0.034272 0.795599 Zn\n0.327954 0.987486 0.861882 Zn\n0.120564 0.753342 0.985538 Zn\n0.664908 0.635080 0.646725 Zn\n0.497385 0.536644 0.278814 Zn\n0.848423 0.119515 0.384565 Zn\n0.308677 0.324185 0.871082 Zn\n0.029030 0.959515 0.306760 Zn\n0.942061 0.823799 0.487414 Zn\n0.151822 0.342852 0.350143 Zn\n0.200118 0.341664 0.170801 Zn\n0.821458 0.340096 0.062049 Zn\n0.321093 0.893894 0.022508 Zn\n0.641175 0.918597 0.319645 Zn\n0.833213 0.522451 0.732520 Zn\n0.363632 0.012689 0.548573 Zn\n0.011513 0.272660 0.246253 Zn\n0.661617 0.475233 0.569561 Zn\n0.728394 0.761750 0.135545 Zn\n0.240824 0.202825 0.663439 Zn\n0.003037 0.675376 0.415106 Zn\n0.029266 0.325965 0.610071 Zn\n0.545005 0.833080 0.769715 Zn\n0.909993 0.823994 0.242273 Zn\n0.947385 0.803104 0.006634 Zn\n0.162473 0.541107 0.493259 Zn\n0.013146 0.734542 0.645945 Zn\n0.503180 0.947344 0.214789 S\n0.324865 0.165067 0.809127 S\n0.559142 0.277260 0.278304 S\n0.786165 0.185089 0.026880 S\n0.171982 0.372927 0.768241 S\n0.086094 0.989950 0.998145 S\n0.850888 0.658607 0.064759 S\n0.707787 0.433608 0.967308 S\n0.886378 0.043007 0.840220 S\n0.153566 0.643062 0.618289 S\n0.910905 0.692555 0.784145 S\n0.569495 0.666078 0.783106 S\n0.201118 0.281611 0.020331 S\n0.578856 0.741037 0.054950 S\n0.887264 0.547475 0.432447 S\n0.728006 0.073160 0.288772 S\n0.588496 0.866980 0.952685 S\n0.270412 0.679783 0.978787 S\n0.394004 0.536672 0.614777 S\n0.604817 0.168704 0.865255 S\n0.688449 0.517651 0.242002 S\n0.500500 0.427165 0.623649 S\n0.080127 0.146725 0.641282 S\n0.937686 0.401240 0.156089 S\n0.329236 0.427292 0.219859 S\n0.229673 0.925820 0.480254 S\n0.439670 0.680903 0.335852 S\n0.743981 0.345885 0.507778 S\n0.530454 0.152538 0.006869 S\n0.972577 0.556871 0.839488 S\n0.268833 0.651856 0.827306 S\n0.143538 0.941874 0.863452 S\n0.496869 0.374800 0.381534 S\n0.006376 0.110541 0.190812 S\n0.931590 0.989935 0.468766 S\n0.176640 0.375326 0.506810 S\n0.523259 0.983006 0.452662 S\n0.742775 0.777703 0.322721 S\n0.440405 0.423173 0.886217 S\n0.176860 0.031600 0.372709 S\n0.444227 0.497548 0.124415 S\n0.250698 0.842259 0.180593 S\n0.140748 0.612407 0.334177 S\n0.415598 0.943991 0.711824 S\n0.686057 0.919138 0.694716 S\n0.949083 0.659154 0.180447 S\n0.334586 0.181150 0.519266 S\n0.955843 0.242527 0.413786 S\n0.595280 0.184014 0.615916 S\n0.832720 0.903561 0.096326 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3320509214268528,
"density_atomic": 0.04117216832233131,
"volume": 2428.825200973473,
"volume_molar": 14.626727241697543,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.91416191,
"energy_per_atom": -3.2891416191,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.76416191,
"band_gap": 0.6422000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.5e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.007000Z",
"spacegroup": 1
},
{
"id": "mp-1245248",
"created_at": "2022-09-04T14:39:19.841352Z",
"structure_string": "Zn50 S50\n1.0\n13.636843 0.397040 -0.121859\n0.335776 13.213290 -1.029398\n-0.148336 -1.075739 13.404467\nZn S\n50 50\ndirect\n0.513787 0.874505 0.283121 Zn\n0.461429 0.644850 0.540355 Zn\n0.358508 0.855102 0.604164 Zn\n0.023695 0.367429 0.231238 Zn\n0.487855 0.169740 0.625400 Zn\n0.889315 0.710099 0.923318 Zn\n0.433822 0.364269 0.135738 Zn\n0.978098 0.745393 0.318254 Zn\n0.023627 0.454784 0.525720 Zn\n0.268285 0.361051 0.898067 Zn\n0.069101 0.047108 0.305294 Zn\n0.116193 0.294596 0.918401 Zn\n0.568183 0.962958 0.532775 Zn\n0.811981 0.159976 0.229376 Zn\n0.949844 0.112147 0.781757 Zn\n0.246157 0.721698 0.532819 Zn\n0.151664 0.000056 0.740097 Zn\n0.684101 0.579837 0.919334 Zn\n0.959562 0.231904 0.093819 Zn\n0.732749 0.278412 0.017100 Zn\n0.932980 0.927673 0.533712 Zn\n0.801607 0.791101 0.335318 Zn\n0.484094 0.724595 0.992465 Zn\n0.379974 0.057818 0.815718 Zn\n0.753701 0.964616 0.967893 Zn\n0.004559 0.206162 0.554395 Zn\n0.726172 0.397005 0.376937 Zn\n0.954116 0.842910 0.147564 Zn\n0.500945 0.628566 0.713220 Zn\n0.710581 0.026051 0.796261 Zn\n0.251924 0.160134 0.132500 Zn\n0.684711 0.715241 0.120100 Zn\n0.935202 0.453561 0.765170 Zn\n0.137695 0.624978 0.256140 Zn\n0.396869 0.482025 0.421903 Zn\n0.828460 0.399424 0.943143 Zn\n0.596433 0.570194 0.228521 Zn\n0.108001 0.710502 0.772720 Zn\n0.637486 0.858737 0.779011 Zn\n0.748354 0.283295 0.699344 Zn\n0.332738 0.420540 0.564139 Zn\n0.167243 0.987269 0.973140 Zn\n0.855421 0.394475 0.133608 Zn\n0.888912 0.714005 0.632229 Zn\n0.225092 0.866983 0.239708 Zn\n0.386182 0.677694 0.376135 Zn\n0.619928 0.332789 0.534855 Zn\n0.540948 0.278197 0.859349 Zn\n0.874833 0.589719 0.335675 Zn\n0.470395 0.119912 0.067168 Zn\n0.299788 0.575340 0.031636 S\n0.917657 0.353092 0.608652 S\n0.107668 0.876832 0.834635 S\n0.752240 0.448859 0.795732 S\n0.596768 0.715277 0.847906 S\n0.123332 0.271625 0.100636 S\n0.532982 0.108731 0.778483 S\n0.829399 0.967776 0.395233 S\n0.816931 0.625348 0.031814 S\n0.563657 0.261952 0.024512 S\n0.107200 0.197611 0.419175 S\n0.156870 0.938137 0.405210 S\n0.524777 0.395092 0.749784 S\n0.597022 0.988026 0.042396 S\n0.572783 0.588306 0.054409 S\n0.104413 0.756782 0.164088 S\n0.998343 0.537778 0.215287 S\n0.393043 0.443364 0.991312 S\n0.085947 0.119388 0.881339 S\n0.628315 0.482919 0.498050 S\n0.166617 0.469580 0.635087 S\n0.990824 0.420891 0.917297 S\n0.542098 0.844666 0.625746 S\n0.017400 0.060932 0.625743 S\n0.396061 0.323051 0.693565 S\n0.795598 0.174058 0.816027 S\n0.334119 0.043602 0.971802 S\n0.753097 0.492857 0.253008 S\n0.216653 0.618528 0.665552 S\n0.394843 0.218627 0.202854 S\n0.072639 0.827653 0.453070 S\n0.905560 0.994065 0.268308 S\n0.423121 0.062286 0.484075 S\n0.548832 0.027520 0.385940 S\n0.232405 0.597667 0.385540 S\n0.296372 0.021110 0.669825 S\n0.330175 0.680000 0.942108 S\n0.460114 0.494851 0.265381 S\n0.945247 0.606074 0.494005 S\n0.655708 0.184605 0.578684 S\n0.563671 0.859633 0.102670 S\n0.952487 0.638832 0.770633 S\n0.821726 0.130592 0.061046 S\n0.169886 0.011532 0.157934 S\n0.096458 0.346718 0.383917 S\n0.644768 0.745302 0.297261 S\n0.899311 0.875593 0.994230 S\n0.820212 0.869783 0.631391 S\n0.376531 0.785235 0.255956 S\n0.795962 0.241346 0.379632 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3744663390711613,
"density_atomic": 0.04169627037115764,
"volume": 2398.2960372679404,
"volume_molar": 14.442876320577744,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.71203432,
"energy_per_atom": -3.3071203432,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -305.56203432,
"band_gap": 0.7802,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.408000Z",
"spacegroup": 1
},
{
"id": "mp-555280",
"created_at": "2022-09-04T14:41:07.551000Z",
"structure_string": "Zn6 S6\n1.0\n18.914083 -1.928628 0.000000\n18.914083 1.928628 0.000000\n18.717425 0.000000 3.334688\nZn S\n6 6\ndirect\n0.555567 0.555567 0.555567 Zn\n0.166681 0.166681 0.166681 Zn\n0.388938 0.388938 0.388938 Zn\n0.277802 0.277802 0.277802 Zn\n0.000016 0.000016 0.000016 Zn\n0.777807 0.777807 0.777807 Zn\n0.597231 0.597231 0.597231 S\n0.041684 0.041684 0.041684 S\n0.430560 0.430560 0.430560 S\n0.208285 0.208285 0.208285 S\n0.319395 0.319395 0.319395 S\n0.819431 0.819431 0.819431 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9918128859102064,
"density_atomic": 0.04932445389507054,
"volume": 243.2870321388246,
"volume_molar": 12.209239605188715,
"formula_full": "Zn6 S6",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -44.99129689,
"energy_per_atom": -3.7492747408333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.97329689,
"band_gap": 2.0347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.856000Z",
"spacegroup": 160
},
{
"id": "mp-1245070",
"created_at": "2022-09-04T14:47:55.710721Z",
"structure_string": "Zn50 S50\n1.0\n13.631315 0.049689 -0.001021\n0.037454 14.017005 -0.022250\n-0.001144 -0.012102 12.744048\nZn S\n50 50\ndirect\n0.450048 0.859077 0.944818 Zn\n0.359847 0.277823 0.174785 Zn\n0.714909 0.192215 0.004560 Zn\n0.553039 0.393694 0.756067 Zn\n0.115616 0.136913 0.178636 Zn\n0.850575 0.375816 0.712753 Zn\n0.524979 0.943684 0.609395 Zn\n0.546488 0.086762 0.220057 Zn\n0.322426 0.120467 0.751964 Zn\n0.669198 0.846754 0.822707 Zn\n0.761621 0.420748 0.498323 Zn\n0.651210 0.912035 0.007217 Zn\n0.739390 0.680065 0.027381 Zn\n0.967287 0.919485 0.018728 Zn\n0.203510 0.568540 0.096320 Zn\n0.695714 0.440246 0.019817 Zn\n0.132222 0.098183 0.511207 Zn\n0.133091 0.724058 0.274964 Zn\n0.932413 0.950629 0.305812 Zn\n0.064191 0.036544 0.761028 Zn\n0.988232 0.224539 0.942726 Zn\n0.680833 0.198835 0.632018 Zn\n0.899021 0.333033 0.195997 Zn\n0.438133 0.217421 0.458915 Zn\n0.340747 0.071382 0.969919 Zn\n0.209165 0.721066 0.720772 Zn\n0.936214 0.814305 0.875049 Zn\n0.524009 0.796575 0.104249 Zn\n0.600138 0.037101 0.865744 Zn\n0.724908 0.949058 0.488529 Zn\n0.291928 0.932303 0.139858 Zn\n0.042502 0.390725 0.450896 Zn\n0.401680 0.757569 0.328009 Zn\n0.258639 0.268556 0.425364 Zn\n0.337167 0.007057 0.360347 Zn\n0.668971 0.803808 0.285816 Zn\n0.606847 0.362429 0.246209 Zn\n0.448878 0.736411 0.648044 Zn\n0.093460 0.274782 0.722173 Zn\n0.496453 0.462120 0.473272 Zn\n0.251401 0.509268 0.342658 Zn\n0.346680 0.529471 0.557795 Zn\n0.364485 0.335446 0.575159 Zn\n0.999993 0.562518 0.319824 Zn\n0.822217 0.025009 0.802493 Zn\n0.062744 0.678606 0.872925 Zn\n0.942148 0.619244 0.993792 Zn\n0.735470 0.565262 0.767172 Zn\n0.314956 0.459286 0.021985 Zn\n0.967652 0.879494 0.601433 Zn\n0.664135 0.031860 0.625068 S\n0.025869 0.990663 0.168459 S\n0.416950 0.052913 0.517653 S\n0.028962 0.269360 0.111509 S\n0.116117 0.272291 0.544199 S\n0.268971 0.157826 0.096422 S\n0.244628 0.361167 0.275493 S\n0.748889 0.819611 0.121017 S\n0.741239 0.304435 0.132392 S\n0.699849 0.409901 0.838813 S\n0.540046 0.298799 0.607987 S\n0.425183 0.497065 0.774539 S\n0.499079 0.232651 0.287268 S\n0.220644 0.641045 0.872412 S\n0.307950 0.688771 0.578735 S\n0.802415 0.046959 0.364969 S\n0.494918 0.850837 0.761727 S\n0.284705 0.644777 0.252308 S\n0.077136 0.830911 0.734741 S\n0.827371 0.870355 0.739907 S\n0.814734 0.544846 0.082760 S\n0.814348 0.276152 0.570336 S\n0.957793 0.063819 0.903671 S\n0.205586 0.117083 0.350991 S\n0.539608 0.701551 0.246105 S\n0.171909 0.156499 0.818915 S\n0.639435 0.467674 0.382262 S\n0.024668 0.705024 0.423368 S\n0.448214 0.352026 0.031611 S\n0.829292 0.527301 0.627698 S\n0.983298 0.350991 0.824891 S\n0.665372 0.681407 0.866955 S\n0.537548 0.801485 0.499257 S\n0.907171 0.424486 0.348973 S\n0.182594 0.884024 0.273870 S\n0.129252 0.530360 0.463635 S\n0.619996 0.070513 0.060559 S\n0.720127 0.156783 0.826617 S\n0.302478 0.431441 0.706644 S\n0.691653 0.786035 0.472905 S\n0.536244 0.456592 0.105304 S\n0.453950 0.130332 0.854728 S\n0.278708 0.852963 0.402210 S\n0.439555 0.957050 0.228143 S\n0.666300 -0.011158 0.311483 S\n0.290414 0.914043 0.963650 S\n0.996790 0.043810 0.595189 S\n0.925451 0.826141 0.427771 S\n0.286859 0.040350 0.603740 S\n0.049468 0.620838 0.152201 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3236279073619173,
"density_atomic": 0.041068090155148215,
"volume": 2434.9805316540683,
"volume_molar": 14.663795509480433,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.63398116,
"energy_per_atom": -3.3563398116000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.48398116,
"band_gap": 1.3785,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:15.493000Z",
"spacegroup": 1
},
{
"id": "mp-647075",
"created_at": "2022-09-04T14:45:34.851992Z",
"structure_string": "Zn64 S64\n1.0\n1.927566 -3.338643 0.000000\n1.927566 3.338643 0.000000\n0.000000 0.000000 201.489876\nZn S\n64 64\ndirect\n0.333333 0.666667 0.921876 Zn\n0.000000 0.000000 0.421877 Zn\n0.333333 0.666667 0.875000 Zn\n0.333333 0.666667 0.749999 Zn\n0.666667 0.333333 0.593749 Zn\n0.000000 0.000000 0.187500 Zn\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.015628 Zn\n0.000000 0.000000 0.468749 Zn\n0.666667 0.333333 0.843749 Zn\n0.333333 0.666667 0.953129 Zn\n0.333333 0.666667 0.671877 Zn\n0.333333 0.666667 0.781252 Zn\n0.333333 0.666667 0.531250 Zn\n0.666667 0.333333 0.171877 Zn\n0.666667 0.333333 0.890627 Zn\n0.666667 0.333333 0.218749 Zn\n0.000000 0.000000 0.281251 Zn\n0.000000 0.000000 0.234377 Zn\n0.333333 0.666667 0.156251 Zn\n0.000000 0.000000 0.515627 Zn\n0.000000 0.000000 0.609376 Zn\n0.333333 0.666667 0.296878 Zn\n0.333333 0.666667 0.484376 Zn\n0.666667 0.333333 0.125000 Zn\n0.333333 0.666667 0.828127 Zn\n0.333333 0.666667 0.109377 Zn\n0.666667 0.333333 0.031250 Zn\n0.666667 0.333333 0.687499 Zn\n0.000000 0.000000 0.093749 Zn\n0.000000 0.000000 0.812500 Zn\n0.666667 0.333333 0.453127 Zn\n0.333333 0.666667 0.625000 Zn\n0.333333 0.666667 0.703128 Zn\n0.000000 0.000000 0.375000 Zn\n0.666667 0.333333 0.984375 Zn\n0.000000 0.000000 0.968748 Zn\n0.000000 0.000000 0.046878 Zn\n0.333333 0.666667 0.203127 Zn\n0.000000 0.000000 0.859376 Zn\n0.666667 0.333333 0.265628 Zn\n0.666667 0.333333 0.078127 Zn\n0.333333 0.666667 0.343749 Zn\n0.666667 0.333333 0.359377 Zn\n0.666667 0.333333 0.546878 Zn\n0.666667 0.333333 0.734376 Zn\n0.000000 0.000000 0.000002 Zn\n0.333333 0.666667 0.437500 Zn\n0.333333 0.666667 0.390627 Zn\n0.000000 0.000000 0.140627 Zn\n0.666667 0.333333 0.937499 Zn\n0.666667 0.333333 0.312500 Zn\n0.000000 0.000000 0.562500 Zn\n0.000000 0.000000 0.906251 Zn\n0.000000 0.000000 0.718749 Zn\n0.666667 0.333333 0.640627 Zn\n0.666667 0.333333 0.406251 Zn\n0.333333 0.666667 0.062500 Zn\n0.666667 0.333333 0.796878 Zn\n0.000000 0.000000 0.656251 Zn\n0.000000 0.000000 0.328127 Zn\n0.333333 0.666667 0.250000 Zn\n0.000000 0.000000 0.765626 Zn\n0.333333 0.666667 0.578127 Zn\n0.666667 0.333333 0.511720 S\n0.666667 0.333333 0.605469 S\n0.333333 0.666667 0.496094 S\n0.333333 0.666667 0.839844 S\n0.000000 0.000000 0.246093 S\n0.333333 0.666667 0.121093 S\n0.000000 0.000000 0.339843 S\n0.000000 0.000000 0.386720 S\n0.000000 0.000000 0.730470 S\n0.666667 0.333333 0.230470 S\n0.333333 0.666667 0.214843 S\n0.333333 0.666667 0.761713 S\n0.666667 0.333333 0.902343 S\n0.666667 0.333333 0.808594 S\n0.000000 0.000000 0.667970 S\n0.000000 0.000000 0.058593 S\n0.333333 0.666667 0.074220 S\n0.000000 0.000000 0.152344 S\n0.333333 0.666667 0.683587 S\n0.000000 0.000000 0.480470 S\n0.333333 0.666667 0.261720 S\n0.333333 0.666667 0.792969 S\n0.333333 0.666667 0.167970 S\n0.666667 0.333333 0.699226 S\n0.333333 0.666667 0.402343 S\n0.000000 0.000000 0.433593 S\n0.000000 0.000000 0.917970 S\n0.333333 0.666667 0.308594 S\n0.333333 0.666667 0.027344 S\n0.333333 0.666667 0.589844 S\n0.000000 0.000000 0.980463 S\n0.333333 0.666667 0.933587 S\n0.666667 0.333333 0.949226 S\n0.000000 0.000000 0.011719 S\n0.666667 0.333333 0.277344 S\n0.000000 0.000000 0.824221 S\n0.000000 0.000000 0.621093 S\n0.666667 0.333333 0.464843 S\n0.333333 0.666667 0.964841 S\n0.666667 0.333333 0.558594 S\n0.666667 0.333333 0.371094 S\n0.666667 0.333333 0.746094 S\n0.000000 0.000000 0.292970 S\n0.666667 0.333333 0.652343 S\n0.666667 0.333333 0.042970 S\n0.333333 0.666667 0.886720 S\n0.000000 0.000000 0.871094 S\n0.333333 0.666667 0.636720 S\n0.666667 0.333333 0.855469 S\n0.000000 0.000000 0.527343 S\n0.333333 0.666667 0.355469 S\n0.000000 0.000000 0.777350 S\n0.666667 0.333333 0.324220 S\n0.333333 0.666667 0.449220 S\n0.000000 0.000000 0.105470 S\n0.333333 0.666667 0.714842 S\n0.666667 0.333333 0.417970 S\n0.666667 0.333333 0.089844 S\n0.666667 0.333333 0.996101 S\n0.000000 0.000000 0.199221 S\n0.000000 0.000000 0.574220 S\n0.666667 0.333333 0.183594 S\n0.333333 0.666667 0.542970 S\n0.666667 0.333333 0.136720 S\n",
"nsites": 128,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9944353340978545,
"density_atomic": 0.04935685792512427,
"volume": 2593.357952286581,
"volume_molar": 12.20122392948059,
"formula_full": "Zn64 S64",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -481.32718453,
"energy_per_atom": -3.760368629140625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -449.13518453,
"band_gap": 1.9988,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:06.800000Z",
"spacegroup": 156
}
]
}