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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=54",
"results": [
{
"id": "mp-1245280",
"created_at": "2022-09-04T14:45:16.802620Z",
"structure_string": "Zn50 S50\n1.0\n13.914812 0.105078 -0.238380\n0.158710 13.519244 -0.087802\n-0.124309 -0.088309 12.457597\nZn S\n50 50\ndirect\n0.439148 0.926998 0.895360 Zn\n0.383654 0.272831 0.190732 Zn\n0.739653 0.201397 0.934944 Zn\n0.566194 0.280013 0.880522 Zn\n0.146889 0.149608 0.202897 Zn\n0.843025 0.290058 0.651587 Zn\n0.510522 0.913955 0.634423 Zn\n0.793329 0.184358 0.150359 Zn\n0.277666 0.105529 0.704073 Zn\n0.515227 0.717549 0.870768 Zn\n0.717941 0.440820 0.494093 Zn\n0.733921 0.926940 0.090495 Zn\n0.803719 0.619572 0.088983 Zn\n0.976224 0.051393 0.988751 Zn\n0.192847 0.655744 0.027635 Zn\n0.693438 0.449528 0.051698 Zn\n0.981103 0.114111 0.461614 Zn\n0.061499 0.772392 0.266202 Zn\n0.947998 0.024222 0.303693 Zn\n0.071739 0.941868 0.720233 Zn\n0.893642 0.287195 0.852723 Zn\n0.586644 0.298182 0.678364 Zn\n0.818570 0.470105 0.199393 Zn\n0.594300 0.165944 0.420555 Zn\n0.290706 0.082748 0.022326 Zn\n0.291298 0.708567 0.675053 Zn\n0.835195 0.808949 0.840135 Zn\n0.573516 0.791170 0.029560 Zn\n0.669704 0.038123 0.897020 Zn\n0.522426 0.138590 0.745848 Zn\n0.364433 0.868221 0.168110 Zn\n0.002814 0.388608 0.441813 Zn\n0.386904 0.752748 0.411913 Zn\n0.264715 0.310238 0.452804 Zn\n0.296145 0.032328 0.359952 Zn\n0.611056 0.771815 0.278823 Zn\n0.575976 0.383894 0.264192 Zn\n0.660820 0.712391 0.663947 Zn\n0.173878 0.218225 0.603321 Zn\n0.447212 0.502100 0.467141 Zn\n0.222838 0.493529 0.276425 Zn\n0.471776 0.535300 0.743092 Zn\n0.289400 0.365947 0.644279 Zn\n0.977953 0.596828 0.353657 Zn\n0.928766 0.134868 0.736540 Zn\n0.142905 0.773461 0.889993 Zn\n0.014497 0.622159 0.991684 Zn\n0.814105 0.511692 0.803788 Zn\n0.212550 0.411192 0.994686 Zn\n0.826799 0.894072 0.534420 Zn\n0.628296 0.008865 0.714545 S\n0.049043 0.021427 0.155711 S\n0.461006 0.158786 0.552465 S\n0.906915 0.210436 0.021817 S\n0.008478 0.262037 0.560219 S\n0.240029 0.246257 0.085827 S\n0.351949 0.397543 0.335365 S\n0.712449 0.763809 0.137375 S\n0.729425 0.328982 0.193086 S\n0.719602 0.379806 0.884547 S\n0.455566 0.406685 0.627486 S\n0.617302 0.600618 0.785732 S\n0.529588 0.221078 0.258245 S\n0.325439 0.581246 0.818165 S\n0.331445 0.628946 0.512025 S\n0.776013 0.036990 0.234453 S\n0.419974 0.813270 0.744902 S\n0.274644 0.534352 0.110666 S\n0.132654 0.782370 0.709306 S\n0.811026 0.773207 0.665066 S\n0.041672 0.449498 0.988700 S\n0.694518 0.270109 0.542780 S\n0.066477 0.078014 0.836118 S\n0.189709 0.165714 0.386278 S\n0.454625 0.741401 0.245558 S\n0.206911 0.931946 0.962170 S\n0.596458 0.511926 0.390042 S\n0.997979 0.755961 0.434900 S\n0.465760 0.350109 0.009044 S\n0.835070 0.463410 0.631415 S\n0.990529 0.419256 0.833359 S\n0.859952 0.648512 0.911901 S\n0.556758 0.772635 0.531486 S\n0.866182 0.471960 0.374443 S\n0.216641 0.808755 0.256092 S\n0.114956 0.506080 0.407893 S\n0.570097 0.971497 0.025098 S\n0.834326 0.948621 0.944000 S\n0.241794 0.453664 0.803942 S\n0.680430 0.786907 0.440910 S\n0.530585 0.467385 0.093221 S\n0.383662 0.088508 0.853101 S\n0.251869 0.871022 0.405749 S\n0.364270 0.034386 0.190125 S\n0.696448 0.026944 0.373674 S\n0.322370 0.831099 0.990290 S\n0.941310 0.003864 0.613280 S\n0.888428 0.848085 0.366497 S\n0.392586 0.023012 0.545564 S\n0.970965 0.661694 0.170064 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4544251592303397,
"density_atomic": 0.04268427388013132,
"volume": 2342.7832058435934,
"volume_molar": 14.108570235754172,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.46636342,
"energy_per_atom": -3.3246636341999998,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.31636342,
"band_gap": 1.1895999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:57.592000Z",
"spacegroup": 1
},
{
"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-1245117",
"created_at": "2022-09-04T14:48:03.338718Z",
"structure_string": "Zn50 S50\n1.0\n13.617112 -0.384071 -0.423427\n-0.357873 13.717206 -0.040054\n-0.497052 -0.052426 12.781043\nZn S\n50 50\ndirect\n0.556422 0.940808 0.338897 Zn\n0.390006 0.456581 0.063137 Zn\n0.782690 0.125693 0.921448 Zn\n0.628625 0.355932 0.928416 Zn\n0.008030 0.304601 0.370748 Zn\n0.638749 0.209543 0.624915 Zn\n0.913899 0.812398 0.411112 Zn\n0.800881 0.952952 0.184946 Zn\n0.385281 0.263408 0.621198 Zn\n0.741829 0.869770 0.890865 Zn\n0.613244 0.455788 0.610771 Zn\n0.704388 0.182928 0.167426 Zn\n0.869253 0.431193 0.072734 Zn\n0.994100 0.991057 0.834110 Zn\n0.317416 0.604342 0.849550 Zn\n0.608899 0.485817 0.247633 Zn\n0.141689 0.899564 0.636021 Zn\n0.171663 0.800202 0.964942 Zn\n0.907576 0.153972 0.360636 Zn\n0.400530 0.044173 0.591465 Zn\n0.969852 0.262192 0.863697 Zn\n0.535089 0.052500 0.859862 Zn\n0.709305 0.347465 0.264151 Zn\n0.794564 0.964037 0.659199 Zn\n0.271925 0.010413 0.887228 Zn\n0.191815 0.747663 0.749186 Zn\n0.890984 0.671498 0.539606 Zn\n0.336031 0.688437 0.141149 Zn\n0.780553 0.041670 0.491542 Zn\n0.360355 0.264789 0.904771 Zn\n0.293175 0.881906 0.338608 Zn\n0.900320 0.423748 0.607933 Zn\n0.168238 0.683860 0.434458 Zn\n0.342369 0.095133 0.355256 Zn\n0.120891 0.316882 0.124212 Zn\n0.405823 0.063144 0.144291 Zn\n0.587591 0.201983 0.308470 Zn\n0.787267 0.477485 0.804747 Zn\n0.203459 0.123998 0.656787 Zn\n0.301628 0.314540 0.342943 Zn\n0.400642 0.576851 0.359598 Zn\n0.482215 0.654388 0.794348 Zn\n0.122902 0.374226 0.689081 Zn\n0.890256 0.563462 0.311455 Zn\n0.961793 0.050711 0.507799 Zn\n0.347592 0.788959 0.871220 Zn\n0.927214 0.750969 0.091001 Zn\n0.024686 0.611606 0.830101 Zn\n0.165682 0.444813 0.952759 Zn\n0.992178 0.786896 0.668408 Zn\n0.657018 0.201004 0.988518 S\n0.128545 0.959490 0.947404 S\n0.354711 0.444026 0.463710 S\n0.008265 0.377459 0.998120 S\n0.969578 0.289433 0.691339 S\n0.945776 0.117457 0.938937 S\n0.259449 0.320517 0.032106 S\n0.744763 0.490979 0.971709 S\n0.775029 0.907571 0.361231 S\n0.892069 0.572362 0.709686 S\n0.588384 0.617782 0.650604 S\n0.389564 0.744739 0.585787 S\n0.419578 0.227507 0.268797 S\n0.582652 0.783427 0.887451 S\n0.031199 0.575089 0.451467 S\n0.689449 0.180027 0.465934 S\n0.483752 0.875924 0.808392 S\n0.270937 0.571290 0.021297 S\n0.261343 0.656501 0.595637 S\n0.694301 0.015357 0.811714 S\n0.877992 0.406327 0.247639 S\n0.677553 0.349662 0.739285 S\n0.052456 0.040881 0.665003 S\n0.150045 0.363059 0.288353 S\n0.294920 0.705619 0.316666 S\n0.291157 0.975301 0.708513 S\n0.500661 0.676010 0.523265 S\n0.765937 0.579635 0.435541 S\n0.468806 0.402320 0.918773 S\n0.751424 0.438285 0.497960 S\n0.157898 0.517986 0.786868 S\n0.881236 0.861627 0.778199 S\n0.479261 0.369780 0.519762 S\n0.853922 0.111107 0.188318 S\n0.156825 0.861207 0.454656 S\n0.045087 0.432909 0.513734 S\n0.570708 0.042383 0.201471 S\n0.788608 0.831984 0.062599 S\n0.259467 0.273558 0.737974 S\n0.427681 0.962522 0.442185 S\n0.467229 0.566511 0.198702 S\n0.333916 0.827492 0.046233 S\n0.263071 0.003805 0.218583 S\n0.403323 0.104480 0.958563 S\n0.649601 0.813248 0.370818 S\n0.042999 0.683905 0.991153 S\n0.276109 0.170412 0.498478 S\n0.033951 0.940999 0.393975 S\n0.498618 0.151034 0.698206 S\n0.953500 0.713219 0.266946 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.396601229263393,
"density_atomic": 0.04196977802343584,
"volume": 2382.666878632529,
"volume_molar": 14.348755327314926,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.87580821,
"energy_per_atom": -3.3487580821,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.72580821,
"band_gap": 0.3386999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.598000Z",
"spacegroup": 1
},
{
"id": "mp-554820",
"created_at": "2022-09-04T14:44:14.888713Z",
"structure_string": "Zn28 S28\n1.0\n1.926561 -3.336901 0.000000\n1.926561 3.336901 0.000000\n0.000000 0.000000 88.129658\nZn S\n28 28\ndirect\n0.000000 0.000000 0.071431 Zn\n0.333333 0.666667 0.321431 Zn\n0.333333 0.666667 0.214291 Zn\n0.666667 0.333333 0.142861 Zn\n0.666667 0.333333 0.357143 Zn\n0.000000 0.000000 0.392861 Zn\n0.666667 0.333333 0.464291 Zn\n0.000000 0.000000 0.821428 Zn\n0.333333 0.666667 0.642860 Zn\n0.666667 0.333333 0.571431 Zn\n0.666667 0.333333 0.785715 Zn\n0.333333 0.666667 0.535714 Zn\n0.666667 0.333333 0.857147 Zn\n0.333333 0.666667 0.892860 Zn\n0.000000 0.000000 0.285714 Zn\n0.000000 0.000000 0.607143 Zn\n0.666667 0.333333 0.678573 Zn\n0.000000 0.000000 0.714291 Zn\n0.333333 0.666667 0.107143 Zn\n0.000000 0.000000 0.928573 Zn\n0.666667 0.333333 0.035719 Zn\n0.000000 0.000000 0.178573 Zn\n0.333333 0.666667 0.000000 Zn\n0.000000 0.000000 0.500003 Zn\n0.666667 0.333333 0.964291 Zn\n0.333333 0.666667 0.428573 Zn\n0.666667 0.333333 0.250003 Zn\n0.333333 0.666667 0.750003 Zn\n0.000000 0.000000 0.205357 S\n0.333333 0.666667 0.348210 S\n0.666667 0.333333 0.812483 S\n0.666667 0.333333 0.991055 S\n0.333333 0.666667 0.455357 S\n0.333333 0.666667 0.026800 S\n0.000000 0.000000 0.633927 S\n0.000000 0.000000 0.848223 S\n0.333333 0.666667 0.919640 S\n0.000000 0.000000 0.419640 S\n0.000000 0.000000 0.098208 S\n0.333333 0.666667 0.133927 S\n0.000000 0.000000 0.312497 S\n0.666667 0.333333 0.883925 S\n0.000000 0.000000 0.526787 S\n0.666667 0.333333 0.383927 S\n0.333333 0.666667 0.669639 S\n0.333333 0.666667 0.776785 S\n0.666667 0.333333 0.598208 S\n0.333333 0.666667 0.241070 S\n0.000000 0.000000 0.741069 S\n0.000000 0.000000 0.955357 S\n0.666667 0.333333 0.705356 S\n0.666667 0.333333 0.276787 S\n0.666667 0.333333 0.062496 S\n0.666667 0.333333 0.491070 S\n0.333333 0.666667 0.562497 S\n0.666667 0.333333 0.169640 S\n",
"nsites": 56,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9996109636420734,
"density_atomic": 0.04942081009626257,
"volume": 1133.1259016378401,
"volume_molar": 12.185435140116049,
"formula_full": "Zn28 S28",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -210.59651316,
"energy_per_atom": -3.7606520207142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.51251316,
"band_gap": 2.0195,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.23e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.544000Z",
"spacegroup": 156
},
{
"id": "mp-556543",
"created_at": "2022-09-04T14:40:54.689740Z",
"structure_string": "Zn22 S22\n1.0\n1.926613 -3.336992 0.000000\n1.926613 3.336992 0.000000\n0.000000 0.000000 69.248381\nZn S\n22 22\ndirect\n0.000000 0.000000 0.363601 Zn\n0.000000 0.000000 0.636396 Zn\n0.333333 0.666667 0.818195 Zn\n0.666667 0.333333 0.318169 Zn\n0.666667 0.333333 0.954526 Zn\n0.666667 0.333333 0.045479 Zn\n0.333333 0.666667 0.545468 Zn\n0.333333 0.666667 0.272719 Zn\n0.333333 0.666667 0.136397 Zn\n0.000000 0.000000 0.909093 Zn\n0.666667 0.333333 0.727296 Zn\n0.666667 0.333333 0.590904 Zn\n0.666667 0.333333 0.181821 Zn\n0.333333 0.666667 0.681821 Zn\n0.000000 0.000000 0.090904 Zn\n0.333333 0.666667 0.409095 Zn\n0.000000 0.000000 0.772720 Zn\n0.666667 0.333333 0.454520 Zn\n0.333333 0.666667 0.999995 Zn\n0.000000 0.000000 0.227296 Zn\n0.666667 0.333333 0.863615 Zn\n0.000000 0.000000 0.499999 Zn\n0.666667 0.333333 0.761378 S\n0.666667 0.333333 0.079536 S\n0.000000 0.000000 0.534093 S\n0.333333 0.666667 0.306799 S\n0.666667 0.333333 0.988580 S\n0.666667 0.333333 0.488606 S\n0.000000 0.000000 0.943202 S\n0.000000 0.000000 0.261378 S\n0.000000 0.000000 0.125001 S\n0.333333 0.666667 0.170475 S\n0.000000 0.000000 0.670473 S\n0.000000 0.000000 0.397699 S\n0.666667 0.333333 0.897681 S\n0.666667 0.333333 0.352238 S\n0.333333 0.666667 0.579536 S\n0.666667 0.333333 0.215907 S\n0.333333 0.666667 0.443178 S\n0.333333 0.666667 0.715908 S\n0.333333 0.666667 0.852277 S\n0.333333 0.666667 0.034117 S\n0.000000 0.000000 0.806806 S\n0.666667 0.333333 0.625001 S\n",
"nsites": 44,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9991831591285445,
"density_atomic": 0.04941552397073346,
"volume": 890.4084478808556,
"volume_molar": 12.186738652344628,
"formula_full": "Zn22 S22",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -165.46674834,
"energy_per_atom": -3.760607916818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.40074834,
"band_gap": 2.0163,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.39e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.544000Z",
"spacegroup": 156
},
{
"id": "mp-1244969",
"created_at": "2022-09-04T14:46:52.262642Z",
"structure_string": "Zn50 S50\n1.0\n12.906070 -0.033669 0.165617\n0.007202 14.154507 -0.369354\n0.160312 -0.363254 12.750577\nZn S\n50 50\ndirect\n0.549594 0.932032 0.357142 Zn\n0.153276 0.632044 0.798111 Zn\n0.341406 0.625766 0.552866 Zn\n0.071867 0.283564 0.446823 Zn\n0.473992 0.498626 0.760052 Zn\n0.099195 0.832612 0.826994 Zn\n0.575421 0.145206 0.237945 Zn\n0.765621 0.702596 0.297757 Zn\n0.073182 0.384560 0.619410 Zn\n0.330279 0.255010 0.206263 Zn\n0.037650 0.006306 0.365770 Zn\n0.035849 0.134441 0.222457 Zn\n0.361091 0.807824 0.733531 Zn\n0.835179 0.985354 0.900034 Zn\n0.130514 0.130966 0.967266 Zn\n0.182496 0.811788 0.241324 Zn\n0.218131 0.101960 0.726617 Zn\n0.598259 0.363356 0.125958 Zn\n0.870024 0.262462 0.931930 Zn\n0.506539 0.013252 0.643626 Zn\n0.732169 0.865483 0.510415 Zn\n0.569241 0.647369 0.364681 Zn\n0.563689 0.554507 0.914393 Zn\n0.483974 0.988022 0.877198 Zn\n0.727054 0.127962 0.789283 Zn\n0.793190 0.260108 0.362225 Zn\n0.955264 0.485346 0.119306 Zn\n0.975055 0.964002 0.185464 Zn\n0.669193 0.627925 0.624701 Zn\n0.850005 0.105439 0.635097 Zn\n0.323611 0.050273 0.283901 Zn\n0.626686 0.679871 0.168605 Zn\n0.876877 0.703942 0.788965 Zn\n0.087340 0.402482 0.285672 Zn\n0.323341 0.586227 0.356492 Zn\n0.993849 0.465471 0.903147 Zn\n0.458012 0.526682 0.127967 Zn\n0.208741 0.867681 0.495853 Zn\n0.695980 0.847489 0.818084 Zn\n0.659021 0.265965 0.641796 Zn\n0.244694 0.473959 0.474598 Zn\n0.241014 0.911939 0.971144 Zn\n0.961144 0.763127 0.079714 Zn\n0.050872 0.623387 0.307528 Zn\n0.207243 0.554284 0.066405 Zn\n0.488084 0.900111 0.106893 Zn\n0.817066 0.402102 0.724472 Zn\n0.407229 0.210734 0.919664 Zn\n0.913825 0.585750 0.549545 Zn\n0.725150 0.894508 0.041336 Zn\n0.074150 0.600564 0.955163 S\n0.803237 0.239973 0.538603 S\n0.150310 0.989891 0.843327 S\n0.009825 0.645541 0.688923 S\n0.700873 0.680949 0.799908 S\n0.204161 0.134700 0.155060 S\n0.535145 0.125407 0.808125 S\n0.623387 0.992837 0.502523 S\n0.939973 0.815536 0.911298 S\n0.710441 0.304416 0.820826 S\n0.117442 0.418526 0.113376 S\n0.053095 0.094427 0.643665 S\n0.260413 0.761973 0.873515 S\n0.520838 0.877216 0.745588 S\n0.637387 0.520538 0.072421 S\n0.109676 0.869905 0.097511 S\n0.915964 0.635771 0.195230 S\n0.435634 0.311496 0.068134 S\n0.241806 0.218459 0.860487 S\n0.773515 0.495072 0.592411 S\n0.230619 0.338250 0.362107 S\n0.849811 0.415385 0.000431 S\n0.520272 0.673768 0.541357 S\n0.052106 0.128137 0.489677 S\n0.294795 0.543534 0.719435 S\n0.982086 0.356260 0.767423 S\n0.383041 0.000020 0.019801 S\n0.426717 0.175894 0.326824 S\n0.072820 0.849144 0.386660 S\n0.612876 0.988820 0.201986 S\n0.786340 0.712512 0.478175 S\n0.836990 0.859283 0.180462 S\n0.349819 0.080838 0.595829 S\n0.487788 0.280805 0.617538 S\n0.212486 0.648601 0.237203 S\n0.288584 0.006527 0.467398 S\n0.370027 0.583105 0.001357 S\n0.245428 0.763250 0.610651 S\n0.040400 0.514877 0.431747 S\n0.522540 0.420358 0.602758 S\n0.587650 0.777055 0.037002 S\n0.873946 0.947157 0.574471 S\n0.698084 0.257521 0.210392 S\n0.351722 0.879220 0.238946 S\n0.249915 0.415699 0.641235 S\n0.475334 0.513566 0.301219 S\n0.940510 0.122652 0.982564 S\n0.863168 0.889496 0.721542 S\n0.429596 0.811408 0.356803 S\n0.963283 0.273095 0.294980 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4776152100871034,
"density_atomic": 0.04297081952417845,
"volume": 2327.1606431367422,
"volume_molar": 14.01448896410159,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -333.33420456,
"energy_per_atom": -3.3333420456,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.18420456,
"band_gap": 0.2203999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.627000Z",
"spacegroup": 1
},
{
"id": "mp-680087",
"created_at": "2022-09-04T14:40:33.540617Z",
"structure_string": "Zn44 S44\n1.0\n1.926722 -3.337180 0.000000\n1.926722 3.337180 0.000000\n0.000000 0.000000 138.503726\nZn S\n44 44\ndirect\n0.000000 0.000000 0.386360 Zn\n0.666667 0.333333 0.159093 Zn\n0.000000 0.000000 0.250002 Zn\n0.666667 0.333333 0.227272 Zn\n0.333333 0.666667 0.659093 Zn\n0.333333 0.666667 0.272731 Zn\n0.666667 0.333333 0.477270 Zn\n0.000000 0.000000 0.113640 Zn\n0.333333 0.666667 0.068183 Zn\n0.666667 0.333333 0.750002 Zn\n0.666667 0.333333 0.363640 Zn\n0.666667 0.333333 0.681820 Zn\n0.000000 0.000000 0.886364 Zn\n0.333333 0.666667 0.795452 Zn\n0.666667 0.333333 0.409095 Zn\n0.333333 0.666667 0.340910 Zn\n0.333333 0.666667 0.590910 Zn\n0.666667 0.333333 0.090910 Zn\n0.333333 0.666667 0.136362 Zn\n0.000000 0.000000 0.500005 Zn\n0.000000 0.000000 0.045452 Zn\n0.333333 0.666667 0.931820 Zn\n0.000000 0.000000 0.636362 Zn\n0.666667 0.333333 0.977272 Zn\n0.333333 0.666667 0.863638 Zn\n0.666667 0.333333 0.545452 Zn\n0.000000 0.000000 0.318183 Zn\n0.000000 0.000000 0.840910 Zn\n0.000000 0.000000 0.704549 Zn\n0.333333 0.666667 0.727272 Zn\n0.666667 0.333333 0.022733 Zn\n0.666667 0.333333 0.295452 Zn\n0.333333 0.666667 0.204550 Zn\n0.000000 0.000000 0.181820 Zn\n0.333333 0.666667 0.431820 Zn\n0.666667 0.333333 0.818183 Zn\n0.000000 0.000000 0.568183 Zn\n0.000000 0.000000 0.954550 Zn\n0.000000 0.000000 0.772731 Zn\n0.666667 0.333333 0.613640 Zn\n0.000000 0.000000 0.454542 Zn\n0.333333 0.666667 0.000000 Zn\n0.333333 0.666667 0.522731 Zn\n0.666667 0.333333 0.909093 Zn\n0.666667 0.333333 0.176137 S\n0.333333 0.666667 0.448861 S\n0.666667 0.333333 0.426136 S\n0.666667 0.333333 0.767047 S\n0.000000 0.000000 0.653408 S\n0.000000 0.000000 0.267047 S\n0.666667 0.333333 0.835227 S\n0.333333 0.666667 0.880687 S\n0.333333 0.666667 0.676136 S\n0.666667 0.333333 0.380672 S\n0.000000 0.000000 0.903407 S\n0.000000 0.000000 0.857943 S\n0.666667 0.333333 0.107951 S\n0.333333 0.666667 0.357951 S\n0.666667 0.333333 0.562498 S\n0.666667 0.333333 0.994309 S\n0.333333 0.666667 0.289770 S\n0.000000 0.000000 0.471580 S\n0.333333 0.666667 0.539770 S\n0.666667 0.333333 0.312498 S\n0.333333 0.666667 0.812498 S\n0.000000 0.000000 0.198861 S\n0.333333 0.666667 0.948862 S\n0.666667 0.333333 0.926137 S\n0.333333 0.666667 0.744318 S\n0.333333 0.666667 0.607951 S\n0.333333 0.666667 0.017054 S\n0.000000 0.000000 0.335227 S\n0.666667 0.333333 0.630680 S\n0.666667 0.333333 0.039769 S\n0.666667 0.333333 0.698861 S\n0.333333 0.666667 0.153407 S\n0.000000 0.000000 0.789771 S\n0.000000 0.000000 0.062498 S\n0.000000 0.000000 0.403416 S\n0.000000 0.000000 0.585227 S\n0.333333 0.666667 0.221590 S\n0.000000 0.000000 0.517046 S\n0.000000 0.000000 0.971589 S\n0.000000 0.000000 0.130680 S\n0.666667 0.333333 0.494325 S\n0.333333 0.666667 0.085228 S\n0.666667 0.333333 0.244318 S\n0.000000 0.000000 0.721589 S\n",
"nsites": 88,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9985305758958507,
"density_atomic": 0.049407460388473066,
"volume": 1781.10753534158,
"volume_molar": 12.188727598322352,
"formula_full": "Zn44 S44",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -330.93679415,
"energy_per_atom": -3.7606453880681823,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -308.80479415,
"band_gap": 2.0198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0100783,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.612000Z",
"spacegroup": 156
},
{
"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-1244974",
"created_at": "2022-09-04T14:42:09.218282Z",
"structure_string": "Zn50 S50\n1.0\n12.380626 -0.324132 -0.639312\n-0.319221 13.561417 0.187907\n-0.624157 0.188796 13.613187\nZn S\n50 50\ndirect\n0.340638 0.540976 0.978111 Zn\n0.487625 0.246638 0.785755 Zn\n0.684841 0.213748 0.959326 Zn\n0.513695 0.082038 0.580842 Zn\n0.094113 0.807331 0.241923 Zn\n0.997643 0.625415 0.512760 Zn\n0.018385 0.119581 0.972128 Zn\n0.600271 0.636140 0.098123 Zn\n0.987888 0.345720 0.925567 Zn\n0.281222 0.159275 0.908617 Zn\n0.593140 0.472816 0.496797 Zn\n0.768886 0.574250 0.880774 Zn\n0.629904 0.932489 0.007631 Zn\n0.900286 0.271510 0.177936 Zn\n0.143632 0.597382 0.398887 Zn\n0.545748 0.368181 0.114532 Zn\n0.245533 0.198562 0.575296 Zn\n0.897529 0.989604 0.232644 Zn\n0.454940 0.167477 0.169101 Zn\n0.125037 0.775647 0.460375 Zn\n0.204121 0.020710 0.168223 Zn\n0.550012 0.740141 0.334907 Zn\n0.934059 0.119915 0.435408 Zn\n0.691539 0.097395 0.527380 Zn\n0.188160 0.289771 0.150029 Zn\n0.247530 0.979419 0.949823 Zn\n0.846504 0.815619 0.067118 Zn\n0.560519 0.550456 0.683045 Zn\n0.718183 0.359024 0.710281 Zn\n0.783976 0.770255 0.765028 Zn\n0.291765 0.743855 0.370934 Zn\n0.327233 0.725945 0.743380 Zn\n0.502770 0.790619 0.585949 Zn\n0.866199 0.568376 0.126172 Zn\n0.471791 0.028602 0.391256 Zn\n0.059800 0.795911 0.623552 Zn\n0.670878 0.250443 0.341649 Zn\n0.025529 0.389103 0.600102 Zn\n0.994576 0.167222 0.699878 Zn\n0.415895 0.545436 0.210960 Zn\n0.412841 0.560784 0.539582 Zn\n0.779303 0.387863 0.551258 Zn\n0.356477 0.445794 0.683652 Zn\n0.822564 0.843561 0.416717 Zn\n0.439547 0.914977 0.949358 Zn\n0.737624 0.596776 0.476347 Zn\n0.145314 0.534088 0.113424 Zn\n0.035094 0.661649 0.970627 Zn\n0.315924 0.820941 0.069566 Zn\n0.190434 0.943961 0.564534 Zn\n0.783983 0.883215 0.891272 S\n0.973201 0.137584 0.271929 S\n0.508015 0.867275 0.436192 S\n0.802070 0.020736 0.826207 S\n0.141564 0.255806 0.977954 S\n0.285844 0.160554 0.224218 S\n0.753606 0.499538 0.240017 S\n0.986206 0.718532 0.126720 S\n0.513415 0.223808 0.017599 S\n0.222050 0.481697 0.541327 S\n0.396068 0.889482 0.771831 S\n0.653301 0.203781 0.787353 S\n0.531041 0.336274 0.401345 S\n0.145667 0.744749 0.775459 S\n0.294336 0.553646 0.804333 S\n0.815527 0.993498 0.484478 S\n0.086536 0.974404 0.040155 S\n0.068062 0.506564 0.260252 S\n0.241202 0.942842 0.751215 S\n0.924294 0.466480 0.474645 S\n0.868469 0.224912 0.010011 S\n0.864368 0.800623 0.611527 S\n0.968728 0.041952 0.816893 S\n0.976778 0.487978 0.017441 S\n0.521201 0.504744 0.012759 S\n0.077194 0.106365 0.572518 S\n0.448486 0.375097 0.264445 S\n0.160802 0.338293 0.503338 S\n0.644187 0.463059 0.814818 S\n0.858491 0.645407 0.609431 S\n0.728832 0.349903 0.200678 S\n0.743459 0.671534 0.014392 S\n0.733023 0.709151 0.348304 S\n0.333266 0.706383 0.578210 S\n0.270855 0.865950 0.228713 S\n0.061162 0.350609 0.257596 S\n0.475027 0.715336 0.169455 S\n0.320828 0.277716 0.730307 S\n0.799513 0.232797 0.474944 S\n0.751407 0.918134 0.149257 S\n0.414222 0.610831 0.373264 S\n0.127030 0.584991 0.782455 S\n0.335817 0.064927 0.511583 S\n0.581338 0.100809 0.281448 S\n0.915338 0.659520 0.831117 S\n0.600607 0.718695 0.715059 S\n0.964294 0.323865 0.743221 S\n0.994017 0.882890 0.348579 S\n0.289185 0.436121 0.109171 S\n0.223906 0.667532 0.022047 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.5519539829331173,
"density_atomic": 0.0438893794563841,
"volume": 2278.4555452504605,
"volume_molar": 13.721180008900822,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -329.55884196,
"energy_per_atom": -3.2955884196,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -304.40884196,
"band_gap": 0.916,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:39.587000Z",
"spacegroup": 1
},
{
"id": "mp-554713",
"created_at": "2022-09-04T14:48:14.260639Z",
"structure_string": "Zn24 S24\n1.0\n1.926309 -3.336465 0.000000\n1.926309 3.336465 0.000000\n0.000000 0.000000 75.593974\nZn S\n24 24\ndirect\n0.000000 0.000000 0.166668 Zn\n0.333333 0.666667 0.791668 Zn\n0.666667 0.333333 0.458339 Zn\n0.000000 0.000000 0.416669 Zn\n0.666667 0.333333 0.083330 Zn\n0.333333 0.666667 0.333333 Zn\n0.333333 0.666667 0.208343 Zn\n0.000000 0.000000 0.583331 Zn\n0.000000 0.000000 0.708334 Zn\n0.666667 0.333333 0.750002 Zn\n0.666667 0.333333 0.916669 Zn\n0.666667 0.333333 0.625012 Zn\n0.000000 0.000000 0.833331 Zn\n0.333333 0.666667 0.666672 Zn\n0.333333 0.666667 0.125007 Zn\n0.333333 0.666667 0.041677 Zn\n0.000000 0.000000 0.999998 Zn\n0.000000 0.000000 0.291672 Zn\n0.333333 0.666667 0.875007 Zn\n0.333333 0.666667 0.958339 Zn\n0.666667 0.333333 0.541677 Zn\n0.666667 0.333333 0.250001 Zn\n0.666667 0.333333 0.374997 Zn\n0.333333 0.666667 0.499998 Zn\n0.000000 0.000000 0.197939 S\n0.333333 0.666667 0.531272 S\n0.333333 0.666667 0.906223 S\n0.666667 0.333333 0.947940 S\n0.333333 0.666667 0.156222 S\n0.666667 0.333333 0.281248 S\n0.666667 0.333333 0.114603 S\n0.000000 0.000000 0.614604 S\n0.666667 0.333333 0.406223 S\n0.000000 0.000000 0.739579 S\n0.666667 0.333333 0.781248 S\n0.666667 0.333333 0.489553 S\n0.333333 0.666667 0.822891 S\n0.000000 0.000000 0.322915 S\n0.666667 0.333333 0.656247 S\n0.000000 0.000000 0.864604 S\n0.333333 0.666667 0.072890 S\n0.333333 0.666667 0.364577 S\n0.333333 0.666667 0.697916 S\n0.333333 0.666667 0.239576 S\n0.333333 0.666667 0.989553 S\n0.000000 0.000000 0.447939 S\n0.666667 0.333333 0.572890 S\n0.000000 0.000000 0.031272 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9977849418601283,
"density_atomic": 0.049398247032870275,
"volume": 971.6943997640268,
"volume_molar": 12.191000939755584,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.47805366,
"energy_per_atom": -3.75995945125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.40605366,
"band_gap": 2.034,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0016805,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:36.132000Z",
"spacegroup": 156
},
{
"id": "mp-1245121",
"created_at": "2022-09-04T14:47:55.198011Z",
"structure_string": "Zn50 S50\n1.0\n12.734203 0.602753 0.866100\n0.589183 13.682042 0.123827\n0.892227 0.119205 13.869363\nZn S\n50 50\ndirect\n0.402224 0.634407 0.782713 Zn\n0.418453 0.276843 0.771649 Zn\n0.549235 0.385106 0.836289 Zn\n0.334509 0.072863 0.599334 Zn\n0.902206 0.810241 0.232522 Zn\n0.837525 0.578507 0.363807 Zn\n0.917730 0.244993 0.887081 Zn\n0.644650 0.696006 0.813668 Zn\n0.068698 0.374558 0.004570 Zn\n0.236734 0.214954 0.788320 Zn\n0.521561 0.280307 0.384588 Zn\n0.914603 0.708343 0.833502 Zn\n0.370294 0.853731 0.766203 Zn\n0.213431 0.078407 0.329195 Zn\n0.079370 0.721336 0.443289 Zn\n0.609721 0.315951 0.078522 Zn\n0.374270 0.360324 0.550634 Zn\n0.745686 0.038389 0.332655 Zn\n0.535209 0.073574 0.049101 Zn\n0.079980 0.995954 0.751871 Zn\n0.351011 0.839525 0.399957 Zn\n0.484424 0.014708 0.349143 Zn\n0.974352 0.201885 0.720958 Zn\n0.606527 0.996229 0.589260 Zn\n0.331525 0.300739 0.367556 Zn\n0.387366 0.935035 0.970945 Zn\n0.073006 0.643502 0.923908 Zn\n0.597812 0.507754 0.605392 Zn\n0.756667 0.261518 0.642104 Zn\n0.706928 0.974365 0.888192 Zn\n0.500637 0.618173 0.240647 Zn\n0.066899 0.457303 0.703375 Zn\n0.563728 0.192954 0.848836 Zn\n0.982329 0.163503 0.131898 Zn\n0.362734 0.946361 0.156145 Zn\n0.840028 0.891189 0.681438 Zn\n0.770313 0.365641 0.238049 Zn\n0.854914 0.501304 0.721508 Zn\n0.125135 0.507481 0.469661 Zn\n0.689248 0.533581 0.005324 Zn\n0.329769 0.630336 0.388438 Zn\n0.953800 0.386826 0.591509 Zn\n0.262805 0.374068 0.876904 Zn\n0.754190 0.795235 0.435842 Zn\n0.258605 0.218737 0.124449 Zn\n0.530273 0.623800 0.407693 Zn\n0.026792 0.320860 0.358628 Zn\n0.219789 0.659180 0.209940 Zn\n0.405158 0.780204 0.056129 Zn\n0.094762 0.788778 0.808391 Zn\n0.561276 0.652342 0.686025 S\n0.898657 0.120888 0.283430 S\n0.473146 0.875876 0.264053 S\n0.000898 0.800051 0.089786 S\n0.232625 0.367288 0.049888 S\n0.186004 0.246060 0.302192 S\n0.633805 0.276785 0.229943 S\n0.388008 0.632709 0.121044 S\n0.409438 0.123640 0.168539 S\n0.067381 0.639571 0.594238 S\n0.446839 0.938091 0.631684 S\n0.670061 0.126137 0.696275 S\n0.522247 0.436302 0.484756 S\n0.270695 0.987168 0.863064 S\n0.261763 0.733544 0.739136 S\n0.769342 0.920956 0.539548 S\n0.170498 0.985513 0.206108 S\n0.868793 0.262911 0.338671 S\n0.523755 0.029532 0.892087 S\n0.929664 0.718924 0.369748 S\n0.919945 0.296450 0.047718 S\n0.760520 0.820184 0.827875 S\n0.802327 0.057846 0.754131 S\n0.821717 0.518802 0.205185 S\n0.552723 0.442878 0.991498 S\n0.154901 0.128994 0.682615 S\n0.593429 0.106548 0.422108 S\n0.959414 0.461030 0.435156 S\n0.699194 0.408480 0.709230 S\n0.690091 0.638287 0.461691 S\n0.698110 0.200930 0.961550 S\n0.789311 0.581121 0.868990 S\n0.739168 0.884431 0.282840 S\n0.386942 0.713378 0.506512 S\n0.199622 0.785456 0.330692 S\n0.149834 0.091679 0.095489 S\n0.697648 0.606558 0.151444 S\n0.190102 0.387915 0.573875 S\n0.923989 0.226062 0.569622 S\n0.088495 0.662635 0.091472 S\n0.236402 0.519402 0.326889 S\n0.118283 0.941528 0.903361 S\n0.309972 0.015341 0.442900 S\n0.722945 0.064253 0.033260 S\n0.906028 0.659528 0.650627 S\n0.426783 0.210947 0.619900 S\n0.098275 0.476386 0.864610 S\n0.023089 0.873524 0.675888 S\n0.392753 0.460855 0.784176 S\n0.469827 0.761002 0.889376 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.3708081090215973,
"density_atomic": 0.0416510678016549,
"volume": 2400.898831122566,
"volume_molar": 14.458550711539562,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -335.16917706,
"energy_per_atom": -3.3516917706,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.01917706,
"band_gap": 1.0037999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:19.063000Z",
"spacegroup": 1
},
{
"id": "mp-554986",
"created_at": "2022-09-04T14:48:20.836312Z",
"structure_string": "Zn34 S34\n1.0\n1.926602 -3.336973 0.000000\n1.926602 3.336973 0.000000\n0.000000 0.000000 107.072302\nZn S\n34 34\ndirect\n0.000000 0.000000 0.382347 Zn\n0.333333 0.666667 0.323546 Zn\n0.000000 0.000000 0.941604 Zn\n0.666667 0.333333 0.470592 Zn\n0.666667 0.333333 0.205915 Zn\n0.666667 0.333333 0.294116 Zn\n0.666667 0.333333 0.352975 Zn\n0.666667 0.333333 0.647048 Zn\n0.666667 0.333333 0.970943 Zn\n0.666667 0.333333 0.764722 Zn\n0.333333 0.666667 0.411771 Zn\n0.000000 0.000000 0.088221 Zn\n0.000000 0.000000 0.882507 Zn\n0.000000 0.000000 0.735324 Zn\n0.000000 0.000000 0.264713 Zn\n0.000000 0.000000 0.441197 Zn\n0.666667 0.333333 0.058828 Zn\n0.333333 0.666667 0.705886 Zn\n0.333333 0.666667 0.029472 Zn\n0.000000 0.000000 0.529383 Zn\n0.000000 0.000000 0.000201 Zn\n0.000000 0.000000 0.176474 Zn\n0.333333 0.666667 0.617644 Zn\n0.666667 0.333333 0.852997 Zn\n0.000000 0.000000 0.823533 Zn\n0.000000 0.000000 0.676451 Zn\n0.333333 0.666667 0.912075 Zn\n0.333333 0.666667 0.794131 Zn\n0.666667 0.333333 0.147031 Zn\n0.333333 0.666667 0.117630 Zn\n0.000000 0.000000 0.588247 Zn\n0.666667 0.333333 0.558813 Zn\n0.333333 0.666667 0.235308 Zn\n0.333333 0.666667 0.499991 Zn\n0.000000 0.000000 0.286763 S\n0.666667 0.333333 0.316161 S\n0.000000 0.000000 0.022185 S\n0.333333 0.666667 0.051493 S\n0.666667 0.333333 0.080872 S\n0.000000 0.000000 0.610290 S\n0.333333 0.666667 0.522036 S\n0.000000 0.000000 0.845586 S\n0.000000 0.000000 0.198560 S\n0.000000 0.000000 0.963622 S\n0.333333 0.666667 0.139684 S\n0.333333 0.666667 0.727969 S\n0.333333 0.666667 0.639697 S\n0.333333 0.666667 0.816181 S\n0.333333 0.666667 0.934210 S\n0.666667 0.333333 0.786774 S\n0.333333 0.666667 0.257357 S\n0.333333 0.666667 0.433843 S\n0.000000 0.000000 0.110273 S\n0.000000 0.000000 0.757365 S\n0.000000 0.000000 0.404384 S\n0.000000 0.000000 0.551424 S\n0.666667 0.333333 0.492638 S\n0.666667 0.333333 0.992953 S\n0.666667 0.333333 0.875100 S\n0.666667 0.333333 0.580895 S\n0.666667 0.333333 0.169078 S\n0.666667 0.333333 0.669099 S\n0.000000 0.000000 0.698496 S\n0.000000 0.000000 0.463234 S\n0.333333 0.666667 0.345623 S\n0.666667 0.333333 0.375005 S\n0.000000 0.000000 0.904600 S\n0.666667 0.333333 0.227956 S\n",
"nsites": 68,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997283655978585,
"density_atomic": 0.04939205294184971,
"volume": 1376.7396969722602,
"volume_molar": 12.192529772127495,
"formula_full": "Zn34 S34",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -255.69569403,
"energy_per_atom": -3.7602307945588236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.59369403,
"band_gap": 2.0291,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0110307,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:07.875000Z",
"spacegroup": 156
}
]
}