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=12143",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=12141",
"results": [
{
"id": "mp-582680",
"created_at": "2022-09-04T14:42:03.491774Z",
"structure_string": "Zn36 S36\n1.0\n1.926129 -3.336154 0.000000\n1.926129 3.336154 0.000000\n0.000000 0.000000 113.300763\nZn S\n36 36\ndirect\n0.000000 0.000000 0.166667 Zn\n0.333333 0.666667 0.916667 Zn\n0.666667 0.333333 0.333333 Zn\n0.333333 0.666667 0.361111 Zn\n0.666667 0.333333 0.138887 Zn\n0.666667 0.333333 0.972219 Zn\n0.333333 0.666667 0.555554 Zn\n0.000000 0.000000 0.388884 Zn\n0.000000 0.000000 0.944439 Zn\n0.000000 0.000000 0.444451 Zn\n0.333333 0.666667 0.277777 Zn\n0.000000 0.000000 0.666663 Zn\n0.333333 0.666667 0.027778 Zn\n0.000000 0.000000 0.527774 Zn\n0.666667 0.333333 0.888886 Zn\n0.666667 0.333333 0.611110 Zn\n0.333333 0.666667 0.638887 Zn\n0.000000 0.000000 0.583340 Zn\n0.333333 0.666667 0.194444 Zn\n0.333333 0.666667 0.472221 Zn\n0.666667 0.333333 0.222222 Zn\n0.666667 0.333333 0.055556 Zn\n0.000000 0.000000 0.305565 Zn\n0.000000 0.000000 0.000006 Zn\n0.333333 0.666667 0.111110 Zn\n0.000000 0.000000 0.805553 Zn\n0.000000 0.000000 0.722229 Zn\n0.000000 0.000000 0.083332 Zn\n0.666667 0.333333 0.777779 Zn\n0.666667 0.333333 0.694441 Zn\n0.666667 0.333333 0.416665 Zn\n0.333333 0.666667 0.833331 Zn\n0.000000 0.000000 0.249995 Zn\n0.666667 0.333333 0.499999 Zn\n0.333333 0.666667 0.749999 Zn\n0.000000 0.000000 0.861117 Zn\n0.000000 0.000000 0.465277 S\n0.333333 0.666667 0.381944 S\n0.666667 0.333333 0.798614 S\n0.666667 0.333333 0.520833 S\n0.333333 0.666667 0.937500 S\n0.666667 0.333333 0.993073 S\n0.333333 0.666667 0.131944 S\n0.333333 0.666667 0.576407 S\n0.666667 0.333333 0.909721 S\n0.000000 0.000000 0.326391 S\n0.000000 0.000000 0.104167 S\n0.333333 0.666667 0.215279 S\n0.666667 0.333333 0.715295 S\n0.666667 0.333333 0.076390 S\n0.666667 0.333333 0.243056 S\n0.666667 0.333333 0.437518 S\n0.333333 0.666667 0.048613 S\n0.000000 0.000000 0.604166 S\n0.000000 0.000000 0.409705 S\n0.000000 0.000000 0.881942 S\n0.666667 0.333333 0.159722 S\n0.333333 0.666667 0.298630 S\n0.666667 0.333333 0.631943 S\n0.333333 0.666667 0.854184 S\n0.333333 0.666667 0.659721 S\n0.000000 0.000000 0.826373 S\n0.333333 0.666667 0.770833 S\n0.000000 0.000000 0.965260 S\n0.000000 0.000000 0.270816 S\n0.000000 0.000000 0.743057 S\n0.333333 0.666667 0.493056 S\n0.000000 0.000000 0.020833 S\n0.666667 0.333333 0.354168 S\n0.000000 0.000000 0.548595 S\n0.000000 0.000000 0.687483 S\n0.000000 0.000000 0.187501 S\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.001714459107337,
"density_atomic": 0.049446801736667635,
"volume": 1456.1103543853246,
"volume_molar": 12.179029883613762,
"formula_full": "Zn36 S36",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -270.74797958,
"energy_per_atom": -3.7603886052777775,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -252.63997958,
"band_gap": 1.9845,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0107058,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:42.358000Z",
"spacegroup": 156
},
{
"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-556161",
"created_at": "2022-09-04T14:39:35.086967Z",
"structure_string": "Zn14 S14\n1.0\n1.926090 -3.336086 0.000000\n1.926090 3.336086 0.000000\n0.000000 0.000000 44.085130\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142863 Zn\n0.333333 0.666667 0.642856 Zn\n0.333333 0.666667 0.214286 Zn\n0.666667 0.333333 0.071449 Zn\n0.000000 0.000000 0.857145 Zn\n0.000000 0.000000 0.571449 Zn\n0.333333 0.666667 0.785734 Zn\n0.333333 0.666667 0.357161 Zn\n0.333333 0.666667 0.999998 Zn\n0.000000 0.000000 0.428567 Zn\n0.666667 0.333333 0.928567 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.499999 Zn\n0.666667 0.333333 0.714288 Zn\n0.000000 0.000000 0.196424 S\n0.666667 0.333333 0.339326 S\n0.000000 0.000000 0.910705 S\n0.333333 0.666667 0.839278 S\n0.333333 0.666667 0.410704 S\n0.666667 0.333333 0.553611 S\n0.333333 0.666667 0.267811 S\n0.666667 0.333333 0.767899 S\n0.666667 0.333333 0.982094 S\n0.333333 0.666667 0.696383 S\n0.333333 0.666667 0.053611 S\n0.000000 0.000000 0.482093 S\n0.000000 0.000000 0.624993 S\n0.666667 0.333333 0.124994 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999723649939485,
"density_atomic": 0.04942220249371209,
"volume": 566.5469887458455,
"volume_molar": 12.185091833505776,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.3076518,
"energy_per_atom": -3.7609875642857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2656518,
"band_gap": 1.4712,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0744321,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.371000Z",
"spacegroup": 156
},
{
"id": "mp-10695",
"created_at": "2022-09-04T14:39:32.945575Z",
"structure_string": "Zn1 S1\n1.0\n0.000000 2.725135 2.725135\n2.725135 0.000000 2.725135\n2.725135 2.725135 0.000000\nZn S\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.250000 0.250000 0.250000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9989302156636066,
"density_atomic": 0.049412398499016484,
"volume": 40.475671304233664,
"volume_molar": 12.187509497479397,
"formula_full": "Zn1 S1",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -7.52193244,
"energy_per_atom": -3.76096622,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -7.01893244,
"band_gap": 2.0192,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001603,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.699000Z",
"spacegroup": 216
},
{
"id": "mp-556950",
"created_at": "2022-09-04T14:40:26.547619Z",
"structure_string": "Zn16 S16\n1.0\n1.926139 -3.336171 0.000000\n1.926139 3.336171 0.000000\n0.000000 0.000000 50.398973\nZn S\n16 16\ndirect\n0.333333 0.666667 0.625009 Zn\n0.666667 0.333333 0.125015 Zn\n0.000000 0.000000 0.437512 Zn\n0.333333 0.666667 0.062523 Zn\n0.666667 0.333333 0.500009 Zn\n0.333333 0.666667 0.250007 Zn\n0.666667 0.333333 0.312505 Zn\n0.000000 0.000000 0.812508 Zn\n0.666667 0.333333 0.687513 Zn\n0.000000 0.000000 0.187517 Zn\n0.333333 0.666667 0.375028 Zn\n0.333333 0.666667 0.937513 Zn\n0.000000 0.000000 0.562523 Zn\n0.666667 0.333333 0.875013 Zn\n0.333333 0.666667 0.750027 Zn\n0.000000 0.000000 0.000009 Zn\n0.000000 0.000000 0.234348 S\n0.333333 0.666667 0.296815 S\n0.666667 0.333333 0.359397 S\n0.666667 0.333333 0.546896 S\n0.333333 0.666667 0.109355 S\n0.666667 0.333333 0.734390 S\n0.333333 0.666667 0.984321 S\n0.666667 0.333333 0.921855 S\n0.000000 0.000000 0.859359 S\n0.333333 0.666667 0.671822 S\n0.000000 0.000000 0.484319 S\n0.333333 0.666667 0.796850 S\n0.000000 0.000000 0.609354 S\n0.000000 0.000000 0.046895 S\n0.666667 0.333333 0.171859 S\n0.333333 0.666667 0.421854 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998252876741824,
"density_atomic": 0.049404029025453045,
"volume": 647.7204517775978,
"volume_molar": 12.189574167923395,
"formula_full": "Zn16 S16",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -120.32596794,
"energy_per_atom": -3.760186498125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -112.27796794,
"band_gap": 2.0792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.08e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.593000Z",
"spacegroup": 156
},
{
"id": "mp-556000",
"created_at": "2022-09-04T14:40:27.489519Z",
"structure_string": "Zn22 S22\n1.0\n1.926472 -3.336748 0.000000\n1.926472 3.336748 0.000000\n0.000000 0.000000 69.261893\nZn S\n22 22\ndirect\n0.000000 0.000000 0.409094 Zn\n0.666667 0.333333 0.681817 Zn\n0.333333 0.666667 0.863619 Zn\n0.666667 0.333333 0.318166 Zn\n0.666667 0.333333 0.954516 Zn\n0.666667 0.333333 0.045478 Zn\n0.333333 0.666667 0.272715 Zn\n0.333333 0.666667 0.136396 Zn\n0.000000 0.000000 0.909096 Zn\n0.666667 0.333333 0.181821 Zn\n0.000000 0.000000 0.090904 Zn\n0.000000 0.000000 0.772720 Zn\n0.666667 0.333333 0.454516 Zn\n0.000000 0.000000 0.590904 Zn\n0.333333 0.666667 0.999996 Zn\n0.000000 0.000000 0.227296 Zn\n0.666667 0.333333 0.545478 Zn\n0.333333 0.666667 0.636392 Zn\n0.666667 0.333333 0.818196 Zn\n0.333333 0.666667 0.499996 Zn\n0.333333 0.666667 0.727305 Zn\n0.333333 0.666667 0.363611 Zn\n0.333333 0.666667 0.761375 S\n0.333333 0.666667 0.534117 S\n0.333333 0.666667 0.306774 S\n0.666667 0.333333 0.079536 S\n0.666667 0.333333 0.352263 S\n0.666667 0.333333 0.488581 S\n0.000000 0.000000 0.943177 S\n0.333333 0.666667 0.670450 S\n0.666667 0.333333 0.852278 S\n0.333333 0.666667 0.897707 S\n0.666667 0.333333 0.715932 S\n0.666667 0.333333 0.579536 S\n0.000000 0.000000 0.261378 S\n0.000000 0.000000 0.625000 S\n0.333333 0.666667 0.170474 S\n0.000000 0.000000 0.443177 S\n0.666667 0.333333 0.215907 S\n0.666667 0.333333 0.988581 S\n0.333333 0.666667 0.397699 S\n0.000000 0.000000 0.125000 S\n0.333333 0.666667 0.034117 S\n0.000000 0.000000 0.806805 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998988027200919,
"density_atomic": 0.04941311284174454,
"volume": 890.4518956520484,
"volume_molar": 12.1873333082397,
"formula_full": "Zn22 S22",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -165.45619475,
"energy_per_atom": -3.7603680625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.39019475,
"band_gap": 2.0254000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.45e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.997000Z",
"spacegroup": 156
},
{
"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-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-555782",
"created_at": "2022-09-04T14:40:27.220089Z",
"structure_string": "Zn20 S20\n1.0\n1.926850 -3.337402 0.000000\n1.926850 3.337402 0.000000\n0.000000 0.000000 62.987382\nZn S\n20 20\ndirect\n0.333333 0.666667 0.450014 Zn\n0.333333 0.666667 0.949997 Zn\n0.000000 0.000000 0.849999 Zn\n0.666667 0.333333 0.400000 Zn\n0.666667 0.333333 0.900014 Zn\n0.000000 0.000000 0.300003 Zn\n0.333333 0.666667 0.349998 Zn\n0.666667 0.333333 0.699998 Zn\n0.666667 0.333333 0.100002 Zn\n0.666667 0.333333 0.550003 Zn\n0.000000 0.000000 0.650003 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.000000 Zn\n0.333333 0.666667 0.200003 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.600003 Zn\n0.000000 0.000000 0.500002 Zn\n0.666667 0.333333 0.250003 Zn\n0.666667 0.333333 0.800009 Zn\n0.333333 0.666667 0.750000 Zn\n0.000000 0.000000 0.337497 S\n0.666667 0.333333 0.837465 S\n0.666667 0.333333 0.137496 S\n0.333333 0.666667 0.637496 S\n0.666667 0.333333 0.587498 S\n0.333333 0.666667 0.987466 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.087496 S\n0.666667 0.333333 0.737467 S\n0.666667 0.333333 0.937495 S\n0.666667 0.333333 0.437528 S\n0.666667 0.333333 0.287497 S\n0.333333 0.666667 0.237497 S\n0.000000 0.000000 0.537496 S\n0.000000 0.000000 0.887528 S\n0.333333 0.666667 0.487495 S\n0.333333 0.666667 0.387467 S\n0.333333 0.666667 0.787528 S\n0.000000 0.000000 0.687497 S\n0.000000 0.000000 0.187496 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9960222607213685,
"density_atomic": 0.04937646663207361,
"volume": 810.1025190412691,
"volume_molar": 12.196378499242758,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.41162108,
"energy_per_atom": -3.760290527,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.35162108,
"band_gap": 2.0638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:47.510000Z",
"spacegroup": 156
},
{
"id": "mp-556815",
"created_at": "2022-09-04T14:40:36.133386Z",
"structure_string": "Zn14 S14\n1.0\n1.925976 -3.335888 0.000000\n1.925976 3.335888 0.000000\n0.000000 0.000000 44.102875\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142864 Zn\n0.333333 0.666667 0.214286 Zn\n0.666667 0.333333 0.071434 Zn\n0.000000 0.000000 0.785723 Zn\n0.333333 0.666667 0.714297 Zn\n0.000000 0.000000 0.642851 Zn\n0.333333 0.666667 0.357162 Zn\n0.333333 0.666667 0.000019 Zn\n0.000000 0.000000 0.428573 Zn\n0.000000 0.000000 0.928585 Zn\n0.666667 0.333333 0.285713 Zn\n0.666667 0.333333 0.500004 Zn\n0.333333 0.666667 0.571427 Zn\n0.333333 0.666667 0.857149 Zn\n0.333333 0.666667 0.767850 S\n0.000000 0.000000 0.982179 S\n0.000000 0.000000 0.196428 S\n0.666667 0.333333 0.339325 S\n0.000000 0.000000 0.696427 S\n0.333333 0.666667 0.410704 S\n0.333333 0.666667 0.910704 S\n0.333333 0.666667 0.267810 S\n0.666667 0.333333 0.553564 S\n0.000000 0.000000 0.839277 S\n0.333333 0.666667 0.053563 S\n0.000000 0.000000 0.482135 S\n0.333333 0.666667 0.624951 S\n0.666667 0.333333 0.124995 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9985883138713922,
"density_atomic": 0.049408173822242114,
"volume": 566.7078508251851,
"volume_molar": 12.188551598094097,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.2693847,
"energy_per_atom": -3.7596208821428574,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.2273847,
"band_gap": 2.0421000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.17e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.555000Z",
"spacegroup": 156
},
{
"id": "mp-561258",
"created_at": "2022-09-04T14:39:47.705139Z",
"structure_string": "Zn10 S10\n1.0\n1.927027 -3.337708 0.000000\n1.927027 3.337708 0.000000\n0.000000 0.000000 31.487513\nZn S\n10 10\ndirect\n0.666667 0.333333 0.199995 Zn\n0.000000 0.000000 0.799986 Zn\n0.666667 0.333333 0.899987 Zn\n0.333333 0.666667 0.699995 Zn\n0.333333 0.666667 0.099995 Zn\n0.666667 0.333333 0.599995 Zn\n0.000000 0.000000 0.000017 Zn\n0.333333 0.666667 0.399987 Zn\n0.000000 0.000000 0.299986 Zn\n0.000000 0.000000 0.500017 Zn\n0.666667 0.333333 0.275004 S\n0.000000 0.000000 0.075001 S\n0.666667 0.333333 0.675005 S\n0.000000 0.000000 0.874946 S\n0.333333 0.666667 0.775004 S\n0.000000 0.000000 0.575001 S\n0.333333 0.666667 0.175005 S\n0.333333 0.666667 0.475063 S\n0.666667 0.333333 0.975063 S\n0.000000 0.000000 0.374946 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.996072795065455,
"density_atomic": 0.04937709105486001,
"volume": 405.04613724164443,
"volume_molar": 12.196224263817303,
"formula_full": "Zn10 S10",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -75.20577679,
"energy_per_atom": -3.7602888395000003,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.17577679,
"band_gap": 2.0288,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0034418,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.496000Z",
"spacegroup": 186
},
{
"id": "mp-581602",
"created_at": "2022-09-04T14:40:04.356942Z",
"structure_string": "Zn12 S12\n1.0\n3.850256 -0.001798 37.641585\n1.918569 3.338199 37.641585\n-0.003109 -0.001798 37.837989\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.527786 0.527786 0.527786 Zn\n0.166674 0.166674 0.166674 Zn\n0.388887 0.388887 0.388887 Zn\n0.916670 0.916670 0.916670 Zn\n0.444459 0.444459 0.444459 Zn\n0.277793 0.277793 0.277793 Zn\n0.805550 0.805550 0.805550 Zn\n0.000004 0.000004 0.000004 Zn\n0.638888 0.638888 0.638888 Zn\n0.222229 0.222229 0.222229 Zn\n0.694460 0.694460 0.694460 Zn\n0.298606 0.298606 0.298606 S\n0.548622 0.548622 0.548622 S\n0.243035 0.243035 0.243035 S\n0.937512 0.937512 0.937512 S\n0.659700 0.659700 0.659700 S\n0.020845 0.020845 0.020845 S\n0.826379 0.826379 0.826379 S\n0.104178 0.104178 0.104178 S\n0.409700 0.409700 0.409700 S\n0.187484 0.187484 0.187484 S\n0.465269 0.465269 0.465269 S\n0.715274 0.715274 0.715274 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9884787941020745,
"density_atomic": 0.04928325650872696,
"volume": 486.98080646821984,
"volume_molar": 12.219445683208077,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.98458576,
"energy_per_atom": -3.74935774,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.94858576,
"band_gap": 2.0309,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 9.58e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:47.804000Z",
"spacegroup": 160
}
]
}