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=elements&page=1744",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=1742",
"results": [
{
"id": "mp-1245310",
"created_at": "2022-09-04T14:40:28.843547Z",
"structure_string": "Zn50 S50\n1.0\n13.982088 0.015185 -0.867798\n-0.022259 13.301776 -0.722770\n-0.885770 -0.767465 13.168028\nZn S\n50 50\ndirect\n0.275771 0.794467 0.350225 Zn\n0.460328 0.579947 0.494687 Zn\n0.018864 0.908707 0.743159 Zn\n0.575897 0.438499 0.255478 Zn\n0.254316 0.846644 0.548572 Zn\n0.488618 0.969207 0.231909 Zn\n0.775748 0.835810 0.369497 Zn\n0.312018 0.116274 0.302696 Zn\n0.471480 0.490940 0.970954 Zn\n0.847076 0.790443 0.110421 Zn\n0.672626 0.389527 0.794472 Zn\n0.565646 0.987547 0.978598 Zn\n0.213435 0.188140 0.530117 Zn\n0.646736 0.095862 0.830709 Zn\n0.773555 0.851058 0.750080 Zn\n0.659745 0.685194 0.157882 Zn\n0.220242 0.702831 0.804076 Zn\n0.056527 0.049119 0.658792 Zn\n0.244422 0.246645 0.905182 Zn\n0.930261 0.444686 0.877968 Zn\n0.346797 0.075838 0.002779 Zn\n0.197469 0.994816 0.802387 Zn\n0.581688 0.461289 0.562797 Zn\n0.423757 0.812510 0.782416 Zn\n0.733945 0.616111 0.493987 Zn\n0.105712 0.821762 0.008871 Zn\n0.549813 0.262249 0.026171 Zn\n0.889704 0.270175 0.311702 Zn\n0.002722 0.360640 0.623489 Zn\n0.437132 0.202624 0.732875 Zn\n0.821927 0.578493 0.659334 Zn\n0.400508 0.910745 0.477036 Zn\n0.950879 0.047303 0.155446 Zn\n0.445265 0.254883 0.159934 Zn\n0.499957 0.589063 0.695445 Zn\n0.515932 0.740684 0.925835 Zn\n0.553238 0.908575 0.606245 Zn\n0.318190 0.530261 0.349716 Zn\n0.171331 0.518494 0.909284 Zn\n0.002563 0.024526 0.421310 Zn\n0.721865 0.615200 0.897861 Zn\n0.569457 0.829707 0.420341 Zn\n0.279892 0.388731 0.104949 Zn\n0.981590 0.775888 0.324871 Zn\n0.286058 0.598907 0.532249 Zn\n0.130259 0.344915 0.277261 Zn\n0.001277 0.006932 0.940716 Zn\n0.005773 0.298912 0.068796 Zn\n0.783130 0.422253 0.525796 Zn\n0.441634 0.269588 0.427352 Zn\n0.439665 0.946524 0.053201 S\n0.720207 0.247563 0.082630 S\n0.129993 0.700694 0.344425 S\n0.107116 0.202027 0.773887 S\n0.198725 0.477663 0.217648 S\n0.165047 0.977644 0.970929 S\n0.995562 0.870781 0.132968 S\n0.827098 0.700073 0.246684 S\n0.711403 0.003762 0.687556 S\n0.909105 0.138288 0.653347 S\n0.924949 0.858234 0.855125 S\n0.541022 0.945765 0.791271 S\n0.261290 0.845325 0.733500 S\n0.561875 0.540260 0.124121 S\n0.721891 0.687204 0.746975 S\n0.972394 0.371501 0.221452 S\n0.707541 0.070500 0.000429 S\n0.784296 0.457870 0.931296 S\n0.456838 0.731020 0.623387 S\n0.071394 0.391070 0.956592 S\n0.504208 0.668037 0.362812 S\n0.558787 0.526597 0.841462 S\n0.340639 0.943982 0.301126 S\n0.929462 0.879263 0.453053 S\n0.268423 0.208483 0.089088 S\n0.148490 0.025586 0.524003 S\n0.372641 0.673148 0.268964 S\n0.476912 0.146337 0.291727 S\n0.704370 0.479541 0.373985 S\n0.153559 0.542841 0.728424 S\n0.695860 0.758344 0.013178 S\n0.153026 0.292151 0.668431 S\n0.337345 0.115915 0.830620 S\n0.897832 0.096236 0.305707 S\n0.384360 0.209975 0.565184 S\n0.187772 0.208329 0.353807 S\n0.714203 0.785540 0.516321 S\n0.622305 0.866142 0.266141 S\n0.680975 0.340499 0.621518 S\n0.305069 0.566897 0.705443 S\n0.317881 0.419481 0.945286 S\n0.146342 0.701472 0.505845 S\n0.958316 0.501680 0.729879 S\n0.203936 0.690170 0.974402 S\n0.712610 0.290110 0.231301 S\n0.787573 0.066577 0.579252 S\n0.433236 0.390159 0.312063 S\n0.922490 0.370143 0.469120 S\n0.573288 0.253534 0.840639 S\n0.936878 0.141149 0.019639 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3289391261691526,
"density_atomic": 0.04113371772203863,
"volume": 2431.0955959719145,
"volume_molar": 14.64039987995896,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.54527958,
"energy_per_atom": -3.3154527958,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.39527958,
"band_gap": 0.5837999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.370000Z",
"spacegroup": 1
},
{
"id": "mp-1245238",
"created_at": "2022-09-04T14:40:34.817934Z",
"structure_string": "Zn50 S50\n1.0\n14.123273 0.226211 0.286014\n0.240312 13.447042 0.232048\n0.257141 0.236890 12.754449\nZn S\n50 50\ndirect\n0.574024 0.010807 0.591294 Zn\n0.091946 0.522364 0.782509 Zn\n0.808831 0.247758 0.858386 Zn\n0.626645 0.423627 0.773711 Zn\n0.030240 0.118984 0.475263 Zn\n0.444072 0.085970 0.416198 Zn\n0.728888 0.596216 0.459353 Zn\n0.494178 0.787393 0.230549 Zn\n0.457818 0.297394 0.568598 Zn\n0.797590 0.069688 0.118469 Zn\n0.921131 0.389029 0.493375 Zn\n0.605758 0.931538 0.053943 Zn\n0.889275 0.518629 0.215266 Zn\n0.960219 0.079433 0.707603 Zn\n0.501884 0.689634 0.519771 Zn\n0.599872 0.609907 0.951855 Zn\n0.183223 0.942115 0.611706 Zn\n0.107427 0.846168 0.161799 Zn\n0.094945 0.111095 0.989470 Zn\n0.288320 0.617676 0.261442 Zn\n0.103764 0.371018 0.980076 Zn\n0.499015 0.160096 0.816696 Zn\n0.661342 0.363299 0.402502 Zn\n0.712641 0.997144 0.787575 Zn\n0.446121 0.885932 0.885537 Zn\n0.139160 0.696647 0.002127 Zn\n0.591039 0.782483 0.636778 Zn\n0.511017 0.530059 0.291236 Zn\n0.820357 0.139956 0.435674 Zn\n0.376033 0.378698 0.937637 Zn\n0.066859 0.006588 0.207744 Zn\n0.972610 0.871391 0.590743 Zn\n0.164488 0.314955 0.368497 Zn\n0.267425 0.304904 0.219362 Zn\n0.842583 0.369864 0.986203 Zn\n0.339881 0.857198 0.034078 Zn\n0.639844 0.937001 0.314966 Zn\n0.800091 0.458033 0.795609 Zn\n0.346356 0.903095 0.620097 Zn\n0.016844 0.254470 0.181934 Zn\n0.705358 0.573302 0.649054 Zn\n0.705321 0.749497 0.150435 Zn\n0.226298 0.225710 0.762650 Zn\n0.016293 0.652304 0.342197 Zn\n0.040869 0.346832 0.617205 Zn\n0.459072 0.623063 0.772024 Zn\n0.836835 0.864330 0.253735 Zn\n0.921559 0.659568 0.944032 Zn\n0.174571 0.564228 0.535238 Zn\n0.018163 0.750996 0.730697 Zn\n0.512745 0.956204 0.208132 S\n0.355874 0.221283 0.879320 S\n0.475991 0.202879 0.298846 S\n0.744400 0.237265 0.091191 S\n0.102947 0.348459 0.800224 S\n0.085994 0.961868 0.766072 S\n0.813664 0.620692 0.083144 S\n0.729208 0.513569 0.020211 S\n0.841362 0.081920 0.837458 S\n0.160390 0.646921 0.680998 S\n0.022763 0.784497 0.923497 S\n0.631532 0.673888 0.777754 S\n0.163815 0.239419 0.080227 S\n0.564112 0.742272 0.064452 S\n0.893851 0.544741 0.388911 S\n0.779052 0.030520 0.305407 S\n0.566599 0.000218 0.889623 S\n0.160765 0.535765 0.953802 S\n0.425016 0.547141 0.614665 S\n0.631097 0.256592 0.861913 S\n0.667976 0.512983 0.313391 S\n0.538474 0.442097 0.606375 S\n0.078136 0.176613 0.631367 S\n0.961108 0.406576 0.099118 S\n0.395755 0.368362 0.122708 S\n0.106113 0.871525 0.463575 S\n0.425527 0.679642 0.348222 S\n0.776621 0.290971 0.496471 S\n0.614871 0.268640 0.026702 S\n0.924794 0.572811 0.795731 S\n0.304531 0.533487 0.906984 S\n0.176708 0.054841 0.846629 S\n0.498944 0.328225 0.386498 S\n0.963110 0.109723 0.107483 S\n0.899177 0.026665 0.547168 S\n0.207128 0.378153 0.530899 S\n0.470469 0.937459 0.485638 S\n0.707181 0.774532 0.330261 S\n0.506915 0.488629 0.888003 S\n0.127889 0.009228 0.382670 S\n0.402571 0.516105 0.164326 S\n0.239530 0.741291 0.129066 S\n0.156419 0.564644 0.359545 S\n0.399293 0.790871 0.755080 S\n0.697118 0.912418 0.637187 S\n0.966928 0.759687 0.214539 S\n0.298190 0.264299 0.589600 S\n0.006358 0.261550 0.361693 S\n0.550631 0.168715 0.639988 S\n0.770795 0.907362 0.066541 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.344412000549962,
"density_atomic": 0.04132490681351991,
"volume": 2419.8481668997706,
"volume_molar": 14.572666278898392,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.11284097,
"energy_per_atom": -3.3011284097,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.96284097,
"band_gap": 1.2894,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.121000Z",
"spacegroup": 1
},
{
"id": "mp-18377",
"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-555664",
"created_at": "2022-09-04T14:41:18.104562Z",
"structure_string": "Zn24 S24\n1.0\n1.926913 -3.337510 0.000000\n1.926913 3.337510 0.000000\n0.000000 0.000000 75.558963\nZn S\n24 24\ndirect\n0.000000 0.000000 0.583330 Zn\n0.666667 0.333333 0.541672 Zn\n0.000000 0.000000 0.333333 Zn\n0.666667 0.333333 0.291672 Zn\n0.333333 0.666667 0.250002 Zn\n0.666667 0.333333 0.833334 Zn\n0.000000 0.000000 0.083333 Zn\n0.000000 0.000000 0.666681 Zn\n0.000000 0.000000 0.208334 Zn\n0.333333 0.666667 0.375002 Zn\n0.666667 0.333333 0.041681 Zn\n0.000000 0.000000 0.458333 Zn\n0.333333 0.666667 0.750002 Zn\n0.666667 0.333333 0.166672 Zn\n0.666667 0.333333 0.416672 Zn\n0.333333 0.666667 0.500001 Zn\n0.333333 0.666667 0.624998 Zn\n0.666667 0.333333 0.958330 Zn\n0.000000 0.000000 0.916672 Zn\n0.666667 0.333333 0.708333 Zn\n0.333333 0.666667 0.125002 Zn\n0.000000 0.000000 0.791672 Zn\n0.333333 0.666667 0.999998 Zn\n0.333333 0.666667 0.875002 Zn\n0.000000 0.000000 0.822916 S\n0.666667 0.333333 0.197916 S\n0.666667 0.333333 0.989556 S\n0.333333 0.666667 0.406248 S\n0.333333 0.666667 0.281248 S\n0.333333 0.666667 0.531248 S\n0.000000 0.000000 0.697915 S\n0.666667 0.333333 0.447916 S\n0.666667 0.333333 0.864579 S\n0.333333 0.666667 0.031271 S\n0.333333 0.666667 0.906248 S\n0.000000 0.000000 0.614556 S\n0.333333 0.666667 0.781248 S\n0.666667 0.333333 0.739579 S\n0.333333 0.666667 0.156248 S\n0.000000 0.000000 0.489579 S\n0.333333 0.666667 0.656271 S\n0.666667 0.333333 0.572916 S\n0.000000 0.000000 0.364579 S\n0.666667 0.333333 0.072915 S\n0.000000 0.000000 0.114579 S\n0.000000 0.000000 0.947916 S\n0.000000 0.000000 0.239579 S\n0.666667 0.333333 0.322916 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9971317255605356,
"density_atomic": 0.049390175628179316,
"volume": 971.8531952863484,
"volume_molar": 12.192993208479496,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.50938777,
"energy_per_atom": -3.7606122452083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.43738777,
"band_gap": 2.0713,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.11e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:16.342000Z",
"spacegroup": 156
},
{
"id": "mp-543011",
"created_at": "2022-09-04T14:41:14.984150Z",
"structure_string": "Zn7 S7\n1.0\n22.073199 -1.929608 0.000000\n22.073199 1.929608 0.000000\n21.904516 0.000000 3.337919\nZn S\n7 7\ndirect\n0.000018 0.000018 0.000018 Zn\n0.714283 0.714283 0.714283 Zn\n0.428565 0.428565 0.428565 Zn\n0.809534 0.809534 0.809534 Zn\n0.523827 0.523827 0.523827 Zn\n0.904778 0.904778 0.904778 Zn\n0.285719 0.285719 0.285719 Zn\n0.035704 0.035704 0.035704 S\n0.749962 0.749962 0.749962 S\n0.464277 0.464277 0.464277 S\n0.845231 0.845231 0.845231 S\n0.559545 0.559545 0.559545 S\n0.940443 0.940443 0.940443 S\n0.321447 0.321447 0.321447 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.984701257907226,
"density_atomic": 0.04923657974425802,
"volume": 284.34144030145967,
"volume_molar": 12.23102983854662,
"formula_full": "Zn7 S7",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -52.48036444,
"energy_per_atom": -3.74859746,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.95936444,
"band_gap": 2.0396,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.15e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.110000Z",
"spacegroup": 160
},
{
"id": "mp-556716",
"created_at": "2022-09-04T14:41:16.656036Z",
"structure_string": "Zn14 S14\n1.0\n1.926007 -3.335942 0.000000\n1.926007 3.335942 0.000000\n0.000000 0.000000 44.103156\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142864 Zn\n0.666667 0.333333 0.785735 Zn\n0.666667 0.333333 0.071433 Zn\n0.000000 0.000000 0.571438 Zn\n0.333333 0.666667 0.214286 Zn\n0.000000 0.000000 0.714304 Zn\n0.666667 0.333333 0.642867 Zn\n0.333333 0.666667 0.357162 Zn\n0.333333 0.666667 0.000020 Zn\n0.000000 0.000000 0.428566 Zn\n0.000000 0.000000 0.928568 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.499991 Zn\n0.333333 0.666667 0.857138 Zn\n0.000000 0.000000 0.982181 S\n0.000000 0.000000 0.196428 S\n0.666667 0.333333 0.339326 S\n0.666667 0.333333 0.696422 S\n0.000000 0.000000 0.767897 S\n0.333333 0.666667 0.910663 S\n0.333333 0.666667 0.267810 S\n0.666667 0.333333 0.553564 S\n0.333333 0.666667 0.410704 S\n0.333333 0.666667 0.053563 S\n0.000000 0.000000 0.482091 S\n0.000000 0.000000 0.624992 S\n0.666667 0.333333 0.839278 S\n0.666667 0.333333 0.124995 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998433753366495,
"density_atomic": 0.0494062640101553,
"volume": 566.7297570657172,
"volume_molar": 12.189022749751262,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.31438828,
"energy_per_atom": -3.761228152857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.27238828,
"band_gap": 1.2132999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0225899,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.725000Z",
"spacegroup": 156
},
{
"id": "mp-1200568",
"created_at": "2022-09-04T14:47:44.062954Z",
"structure_string": "Zn18 S18\n1.0\n-1.938662 -3.357861 0.000000\n1.938662 -3.357861 0.000000\n0.000000 -2.238574 56.511004\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000017 Zn\n0.944437 0.944437 0.166690 Zn\n0.888885 0.888885 0.333346 Zn\n0.833326 0.833326 0.500021 Zn\n0.796273 0.796273 0.611181 Zn\n0.722218 0.722218 0.833347 Zn\n0.648146 0.648146 0.055563 Zn\n0.574069 0.574069 0.277794 Zn\n0.537031 0.537031 0.388906 Zn\n0.481449 0.481449 0.555654 Zn\n0.425922 0.425922 0.722233 Zn\n0.351850 0.351850 0.944450 Zn\n0.296295 0.296295 0.111115 Zn\n0.259250 0.259250 0.222251 Zn\n0.185185 0.185185 0.444444 Zn\n0.111104 0.111104 0.666687 Zn\n0.074071 0.074071 0.777788 Zn\n0.037033 0.037033 0.888901 Zn\n0.986123 0.986123 0.041632 S\n0.930556 0.930556 0.208332 S\n0.874998 0.874998 0.375005 S\n0.819464 0.819464 0.541608 S\n0.782419 0.782419 0.652742 S\n0.708336 0.708336 0.874992 S\n0.634275 0.634275 0.097174 S\n0.560207 0.560207 0.319380 S\n0.523162 0.523162 0.430513 S\n0.467551 0.467551 0.597347 S\n0.412047 0.412047 0.763860 S\n0.337963 0.337963 0.986112 S\n0.282436 0.282436 0.152691 S\n0.245383 0.245383 0.263852 S\n0.171314 0.171314 0.486058 S\n0.097251 0.097251 0.708248 S\n0.060215 0.060215 0.819354 S\n0.023173 0.023173 0.930482 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9598848751383615,
"density_atomic": 0.04892993848558435,
"volume": 735.7458667275099,
"volume_molar": 12.307681036170182,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.94938347,
"energy_per_atom": -3.748593985277777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.89538347,
"band_gap": 1.9999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:20.141000Z",
"spacegroup": 160
},
{
"id": "mp-1200836",
"created_at": "2022-09-04T14:47:38.357636Z",
"structure_string": "Zn18 S18\n1.0\n-1.937806 -3.356379 0.000000\n1.937806 -3.356379 0.000000\n0.000000 -2.237585 56.504775\nZn S\n18 18\ndirect\n0.999994 0.999994 0.000019 Zn\n0.944436 0.944436 0.166691 Zn\n0.888878 0.888878 0.333366 Zn\n0.814804 0.814804 0.555587 Zn\n0.740736 0.740736 0.777793 Zn\n0.685186 0.685186 0.944443 Zn\n0.629626 0.629626 0.111123 Zn\n0.574064 0.574064 0.277808 Zn\n0.518514 0.518514 0.444458 Zn\n0.462952 0.462952 0.611144 Zn\n0.425918 0.425918 0.722247 Zn\n0.388877 0.388877 0.833368 Zn\n0.314808 0.314808 0.055577 Zn\n0.259253 0.259253 0.222242 Zn\n0.203692 0.203692 0.388925 Zn\n0.166660 0.166660 0.500019 Zn\n0.111101 0.111101 0.666696 Zn\n0.037032 0.037032 0.888903 Zn\n0.986122 0.986122 0.041633 S\n0.930566 0.930566 0.208302 S\n0.875013 0.875013 0.374961 S\n0.800939 0.800939 0.597183 S\n0.726857 0.726857 0.819429 S\n0.671305 0.671305 0.986085 S\n0.615753 0.615753 0.152742 S\n0.560198 0.560198 0.319405 S\n0.504637 0.504637 0.486089 S\n0.449101 0.449101 0.652698 S\n0.412067 0.412067 0.763800 S\n0.375012 0.375012 0.874964 S\n0.300935 0.300935 0.097195 S\n0.245385 0.245385 0.263845 S\n0.189840 0.189840 0.430481 S\n0.152794 0.152794 0.541619 S\n0.097230 0.097230 0.708310 S\n0.023177 0.023177 0.930468 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9638202676199676,
"density_atomic": 0.048978565786153255,
"volume": 735.0153974940927,
"volume_molar": 12.295461623546604,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96396825,
"energy_per_atom": -3.7489991180555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.90996825000002,
"band_gap": 1.9881,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 7.72e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:12.782000Z",
"spacegroup": 160
},
{
"id": "mp-561286",
"created_at": "2022-09-04T14:44:24.862402Z",
"structure_string": "Zn20 S20\n1.0\n1.926934 -3.337548 0.000000\n1.926934 3.337548 0.000000\n0.000000 0.000000 62.971045\nZn S\n20 20\ndirect\n0.000000 0.000000 0.400003 Zn\n0.333333 0.666667 0.449998 Zn\n0.666667 0.333333 0.200003 Zn\n0.666667 0.333333 0.650003 Zn\n0.333333 0.666667 0.700003 Zn\n0.000000 0.000000 0.600003 Zn\n0.666667 0.333333 0.949998 Zn\n0.000000 0.000000 0.100003 Zn\n0.666667 0.333333 0.350003 Zn\n0.666667 0.333333 0.050014 Zn\n0.000000 0.000000 0.900003 Zn\n0.333333 0.666667 0.550014 Zn\n0.000000 0.000000 0.250003 Zn\n0.333333 0.666667 0.850003 Zn\n0.000000 0.000000 0.750003 Zn\n0.666667 0.333333 0.500000 Zn\n0.333333 0.666667 0.150003 Zn\n0.666667 0.333333 0.800003 Zn\n0.333333 0.666667 0.300003 Zn\n0.333333 0.666667 0.000000 Zn\n0.666667 0.333333 0.237497 S\n0.666667 0.333333 0.837497 S\n0.333333 0.666667 0.887497 S\n0.333333 0.666667 0.337497 S\n0.000000 0.000000 0.787496 S\n0.666667 0.333333 0.087495 S\n0.333333 0.666667 0.487467 S\n0.000000 0.000000 0.287496 S\n0.000000 0.000000 0.137496 S\n0.666667 0.333333 0.687497 S\n0.333333 0.666667 0.037529 S\n0.666667 0.333333 0.987467 S\n0.666667 0.333333 0.537529 S\n0.666667 0.333333 0.387497 S\n0.333333 0.666667 0.737497 S\n0.333333 0.666667 0.187497 S\n0.000000 0.000000 0.637496 S\n0.333333 0.666667 0.587495 S\n0.000000 0.000000 0.937496 S\n0.000000 0.000000 0.437496 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996709891000088,
"density_atomic": 0.049384963269804114,
"volume": 809.9631416443223,
"volume_molar": 12.194280123484816,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.4222001,
"energy_per_atom": -3.7605550025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.3622001,
"band_gap": 2.0626,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 8.5e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.772000Z",
"spacegroup": 186
},
{
"id": "mp-1245296",
"created_at": "2022-09-04T14:44:27.249721Z",
"structure_string": "Zn50 S50\n1.0\n13.369545 0.151160 -0.746377\n0.192062 12.571739 0.009724\n-0.740412 0.056743 14.092831\nZn S\n50 50\ndirect\n0.270932 0.790360 0.069016 Zn\n0.109077 0.003116 0.949098 Zn\n0.461767 0.934035 0.787365 Zn\n0.089764 0.392705 0.370729 Zn\n0.031560 0.720955 0.092304 Zn\n0.460514 0.331407 0.406355 Zn\n0.064990 0.317494 0.794959 Zn\n0.911873 0.851650 0.861817 Zn\n0.930896 0.537269 0.899541 Zn\n0.145651 0.301285 0.629905 Zn\n0.784744 0.201666 0.754192 Zn\n0.954716 0.697037 0.372003 Zn\n0.348672 0.361710 0.680351 Zn\n0.263905 0.771561 0.613663 Zn\n0.885094 0.572353 0.485297 Zn\n0.668652 0.196337 0.607905 Zn\n0.225305 0.218877 0.275904 Zn\n0.057394 0.015972 0.448501 Zn\n0.348901 0.018437 0.903539 Zn\n0.005747 0.267198 0.064803 Zn\n0.151826 0.736632 0.832516 Zn\n0.637582 0.923989 0.427752 Zn\n0.899901 0.294769 0.583720 Zn\n0.835306 0.019639 0.359580 Zn\n0.265240 0.204304 0.529215 Zn\n0.688373 0.021648 0.693463 Zn\n0.511717 0.745856 0.259064 Zn\n0.622403 0.795858 0.680667 Zn\n0.323646 0.074871 0.729572 Zn\n0.701668 0.194019 0.134474 Zn\n0.705620 0.432149 0.923566 Zn\n0.823129 0.550797 0.734207 Zn\n0.412297 0.093025 0.062586 Zn\n0.902832 0.116501 0.047241 Zn\n0.478716 0.178723 0.306677 Zn\n0.259056 0.193307 0.969923 Zn\n0.865714 0.492518 0.153197 Zn\n0.500082 0.618036 0.786973 Zn\n0.225533 0.458307 0.768954 Zn\n0.634930 0.498111 0.566462 Zn\n0.030520 0.526808 0.736276 Zn\n0.773214 0.385335 0.380287 Zn\n0.176194 0.465313 0.043386 Zn\n0.734025 0.858885 0.161739 Zn\n0.915851 0.203142 0.268675 Zn\n0.460606 0.380406 0.116091 Zn\n0.392662 0.582072 0.447044 Zn\n0.545809 0.726603 0.052776 Zn\n0.199530 0.723879 0.308388 Zn\n0.965083 0.734656 0.559893 Zn\n0.409289 0.193708 0.640620 S\n0.218081 0.958846 0.621724 S\n0.664953 0.813552 0.309125 S\n0.830656 0.636910 0.251023 S\n0.282134 0.606987 0.872804 S\n0.259318 0.327180 0.403055 S\n0.816004 0.051891 0.184737 S\n0.536334 0.531888 0.041076 S\n0.677716 0.810245 0.014017 S\n0.952087 0.195377 0.717013 S\n0.773309 0.262232 0.905813 S\n0.679012 0.233886 0.448848 S\n0.527299 0.201131 0.151145 S\n0.275195 0.609458 0.021010 S\n0.113448 0.690653 0.669318 S\n0.664923 0.096887 0.364111 S\n0.465336 0.446730 0.538262 S\n0.794133 0.340675 0.223329 S\n0.583435 0.933030 0.568956 S\n0.948415 0.876881 0.431325 S\n0.938070 0.150730 0.430670 S\n0.952738 0.959262 0.985021 S\n0.154586 0.822193 0.176847 S\n0.150520 0.120280 0.079165 S\n0.753783 0.372827 0.647343 S\n0.227686 0.023920 0.483708 S\n0.275566 0.084372 0.186199 S\n0.960287 0.403739 0.472299 S\n0.647192 0.611702 0.703398 S\n0.506854 0.446143 0.272317 S\n0.647542 0.217033 0.974123 S\n0.828713 0.762771 0.648144 S\n0.869169 0.909664 0.711084 S\n0.423492 0.588877 0.285841 S\n0.289836 0.725621 0.454586 S\n0.310538 0.351376 0.027393 S\n0.806702 0.551715 0.000756 S\n0.042279 0.392100 0.948279 S\n0.061293 0.284635 0.233709 S\n0.897954 0.767978 0.189540 S\n0.095346 0.570752 0.300065 S\n0.228628 0.879153 0.919448 S\n0.416403 0.760722 0.714499 S\n0.433644 0.833980 0.127552 S\n0.715781 0.544507 0.435600 S\n0.184576 0.148044 0.822025 S\n0.051615 0.537841 0.154740 S\n0.011325 0.703527 0.921311 S\n0.535558 0.481932 0.898170 S\n0.633364 0.916494 0.810248 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4272961234856196,
"density_atomic": 0.04234905654629002,
"volume": 2361.3276931138735,
"volume_molar": 14.22024774841783,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -328.70933689,
"energy_per_atom": -3.2870933689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -303.55933689,
"band_gap": 0.8374000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:33.712000Z",
"spacegroup": 1
},
{
"id": "mp-557151",
"created_at": "2022-09-04T14:44:57.861823Z",
"structure_string": "Zn8 S8\n1.0\n25.179718 -1.927487 0.000000\n25.179718 1.927487 0.000000\n25.032170 0.000000 3.335243\nZn S\n8 8\ndirect\n0.708324 0.708324 0.708324 Zn\n0.416642 0.416642 0.416642 Zn\n0.999990 0.999990 0.999990 Zn\n0.124992 0.124992 0.124992 Zn\n0.249988 0.249988 0.249988 Zn\n0.499989 0.499989 0.499989 Zn\n0.874987 0.874987 0.874987 Zn\n0.624974 0.624974 0.624974 Zn\n0.843763 0.843763 0.843763 S\n0.385431 0.385431 0.385431 S\n0.093744 0.093744 0.093744 S\n0.218765 0.218765 0.218765 S\n0.468784 0.468784 0.468784 S\n0.677117 0.677117 0.677117 S\n0.593763 0.593763 0.593763 S\n0.968741 0.968741 0.968741 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999706062511964,
"density_atomic": 0.049421985176347105,
"volume": 323.74255997424905,
"volume_molar": 12.185145413547938,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -59.99420575,
"energy_per_atom": -3.749637859375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.97020575,
"band_gap": 2.0574,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.19e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.335000Z",
"spacegroup": 160
},
{
"id": "mp-1244890",
"created_at": "2022-09-04T14:44:59.687000Z",
"structure_string": "Zn50 S50\n1.0\n12.311392 0.849521 0.332694\n0.828394 15.298600 0.796408\n0.285984 0.781466 13.385105\nZn S\n50 50\ndirect\n0.446879 0.902803 0.836750 Zn\n0.448883 0.252349 0.101036 Zn\n0.669199 0.046606 0.937017 Zn\n0.668535 0.325693 0.935201 Zn\n0.059395 0.329773 0.300818 Zn\n0.759559 0.261263 0.569030 Zn\n0.631699 0.840544 0.601994 Zn\n0.902928 0.968620 0.101374 Zn\n0.315676 0.100303 0.598469 Zn\n0.594245 0.783132 0.883048 Zn\n0.616493 0.458160 0.549231 Zn\n0.655246 0.072163 0.190800 Zn\n0.608356 0.577344 0.022063 Zn\n0.976235 0.027931 0.904226 Zn\n0.235063 0.627238 0.934338 Zn\n0.599123 0.405567 0.289506 Zn\n0.118505 0.975702 0.419459 Zn\n0.102161 0.694875 0.211010 Zn\n0.936259 0.058581 0.378882 Zn\n0.190756 0.007736 0.706929 Zn\n0.895006 0.405089 0.898062 Zn\n0.749771 0.232065 0.756931 Zn\n0.798846 0.366402 0.321335 Zn\n0.628655 0.059694 0.474348 Zn\n0.285868 0.111800 0.937773 Zn\n0.241421 0.762950 0.640637 Zn\n0.916534 0.769334 0.725904 Zn\n0.534197 0.746104 0.146722 Zn\n0.842237 0.979269 0.617666 Zn\n0.495808 0.255034 0.802686 Zn\n0.303391 0.821243 0.306402 Zn\n0.974759 0.437092 0.520744 Zn\n0.083760 0.641071 0.506816 Zn\n0.314951 0.261332 0.334053 Zn\n0.194234 0.228104 0.161339 Zn\n0.446813 0.904712 0.430099 Zn\n0.668045 0.249649 0.324017 Zn\n0.538024 0.531029 0.797123 Zn\n0.178587 0.191731 0.699821 Zn\n0.356545 0.508541 0.560234 Zn\n0.485840 0.585409 0.281264 Zn\n0.413194 0.741182 0.819522 Zn\n0.238900 0.389580 0.562735 Zn\n0.978572 0.554167 0.334386 Zn\n0.932351 0.226065 0.668927 Zn\n0.165533 0.860488 0.947610 Zn\n0.995872 0.632022 0.028241 Zn\n0.783932 0.627872 0.828481 Zn\n0.168187 0.306255 0.907496 Zn\n0.994758 0.842657 0.578370 Zn\n0.625414 0.129651 0.795576 S\n0.079179 0.970713 0.039275 S\n0.407720 0.272426 0.475551 S\n0.837521 0.267641 0.906375 S\n0.065069 0.326846 0.648243 S\n0.133280 0.189799 0.018646 S\n0.306249 0.337351 0.174525 S\n0.668156 0.715000 0.029481 S\n0.826514 0.028642 0.234567 S\n0.714967 0.500466 0.886481 S\n0.514194 0.567047 0.634267 S\n0.450338 0.764115 0.640943 S\n0.543798 0.184356 0.247459 S\n0.439233 0.605358 0.917860 S\n0.220751 0.623667 0.608993 S\n0.761945 0.155902 0.448907 S\n0.404732 0.909468 0.624439 S\n0.315822 0.643064 0.207315 S\n0.221782 0.760280 0.818564 S\n0.716586 0.762842 0.739309 S\n0.131839 0.504052 0.989565 S\n0.604478 0.330249 0.671073 S\n0.032011 0.098736 0.756556 S\n0.156225 0.191180 0.330702 S\n0.345457 0.771632 0.147788 S\n0.279180 0.978410 0.864777 S\n0.491045 0.476048 0.416850 S\n0.922339 0.593440 0.496517 S\n0.492034 0.336120 0.945888 S\n0.798052 0.399941 0.488150 S\n0.073593 0.445216 0.869625 S\n0.947312 0.660320 0.860369 S\n0.581473 0.706859 0.311018 S\n0.921222 0.367218 0.196694 S\n0.138340 0.747167 0.360943 S\n0.109660 0.437744 0.388481 S\n0.550826 0.016826 0.072848 S\n0.825161 0.954650 0.949525 S\n0.305336 0.233579 0.806472 S\n0.448654 0.748035 0.405883 S\n0.539724 0.493033 0.152106 S\n0.530014 0.967542 0.683411 S\n0.295452 0.965530 0.340120 S\n0.405383 0.105458 0.070679 S\n0.632977 0.915275 0.442290 S\n0.133380 0.726222 0.040894 S\n0.159000 0.909437 0.593721 S\n0.016759 0.851505 0.396279 S\n0.473327 0.146818 0.538771 S\n0.933873 0.644471 0.195899 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.2334153750489234,
"density_atomic": 0.039953387633260035,
"volume": 2502.9166717455746,
"volume_molar": 15.072916507802566,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.23095126,
"energy_per_atom": -3.3123095125999997,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.08095126,
"band_gap": 0.8751000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:47.116000Z",
"spacegroup": 1
}
]
}