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=57",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=55",
"results": [
{
"id": "mp-1198139",
"created_at": "2022-09-04T14:44:18.837324Z",
"structure_string": "Zn18 S18\n1.0\n-1.937764 -3.356306 0.000000\n1.937764 -3.356306 0.000000\n0.000000 -2.237537 56.504226\nZn S\n18 18\ndirect\n0.999993 0.999993 0.000022 Zn\n0.944436 0.944436 0.166692 Zn\n0.888880 0.888880 0.333361 Zn\n0.851843 0.851843 0.444470 Zn\n0.796290 0.796290 0.611130 Zn\n0.759248 0.759248 0.722255 Zn\n0.722211 0.722211 0.833367 Zn\n0.648147 0.648147 0.055560 Zn\n0.592582 0.592582 0.222255 Zn\n0.537033 0.537033 0.388902 Zn\n0.481473 0.481473 0.555582 Zn\n0.407405 0.407405 0.777786 Zn\n0.351847 0.351847 0.944459 Zn\n0.296296 0.296296 0.111112 Zn\n0.240731 0.240731 0.277808 Zn\n0.166664 0.166664 0.500007 Zn\n0.111102 0.111102 0.666694 Zn\n0.037033 0.037033 0.888900 Zn\n0.986123 0.986123 0.041630 S\n0.930567 0.930567 0.208299 S\n0.875025 0.875025 0.374926 S\n0.837975 0.837975 0.486074 S\n0.782440 0.782440 0.652679 S\n0.745398 0.745398 0.763806 S\n0.708348 0.708348 0.874957 S\n0.634274 0.634274 0.097178 S\n0.578718 0.578718 0.263846 S\n0.523154 0.523154 0.430539 S\n0.467610 0.467610 0.597170 S\n0.393526 0.393526 0.819422 S\n0.337966 0.337966 0.986102 S\n0.282423 0.282423 0.152730 S\n0.226869 0.226869 0.319394 S\n0.152795 0.152795 0.541615 S\n0.097230 0.097230 0.708310 S\n0.023176 0.023176 0.930472 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9640309111707306,
"density_atomic": 0.04898116858302897,
"volume": 734.9763397125912,
"volume_molar": 12.294808258385563,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96404936,
"energy_per_atom": -3.749001371111111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.91004936000002,
"band_gap": 1.9919,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.74e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.273000Z",
"spacegroup": 160
},
{
"id": "mp-554999",
"created_at": "2022-09-04T14:45:00.155645Z",
"structure_string": "Zn24 S24\n1.0\n1.926679 -3.337106 0.000000\n1.926679 3.337106 0.000000\n0.000000 0.000000 75.587511\nZn S\n24 24\ndirect\n0.000000 0.000000 0.916668 Zn\n0.666667 0.333333 0.833342 Zn\n0.666667 0.333333 0.333333 Zn\n0.000000 0.000000 0.291671 Zn\n0.000000 0.000000 0.541668 Zn\n0.666667 0.333333 0.083333 Zn\n0.333333 0.666667 0.458342 Zn\n0.000000 0.000000 0.791668 Zn\n0.666667 0.333333 0.583342 Zn\n0.333333 0.666667 0.250011 Zn\n0.666667 0.333333 0.208330 Zn\n0.666667 0.333333 0.749998 Zn\n0.000000 0.000000 0.666668 Zn\n0.333333 0.666667 0.041672 Zn\n0.000000 0.000000 0.125001 Zn\n0.333333 0.666667 0.166668 Zn\n0.666667 0.333333 0.958330 Zn\n0.333333 0.666667 0.374998 Zn\n0.000000 0.000000 0.416668 Zn\n0.333333 0.666667 0.624998 Zn\n0.333333 0.666667 0.708342 Zn\n0.000000 0.000000 0.000010 Zn\n0.666667 0.333333 0.499998 Zn\n0.333333 0.666667 0.875001 Zn\n0.333333 0.666667 0.656225 S\n0.333333 0.666667 0.197893 S\n0.666667 0.333333 0.531225 S\n0.666667 0.333333 0.781225 S\n0.333333 0.666667 0.906248 S\n0.333333 0.666667 0.406226 S\n0.000000 0.000000 0.697939 S\n0.666667 0.333333 0.864578 S\n0.666667 0.333333 0.239602 S\n0.333333 0.666667 0.739578 S\n0.666667 0.333333 0.114579 S\n0.333333 0.666667 0.281247 S\n0.666667 0.333333 0.614578 S\n0.666667 0.333333 0.989602 S\n0.666667 0.333333 0.364579 S\n0.000000 0.000000 0.322915 S\n0.333333 0.666667 0.072916 S\n0.333333 0.666667 0.489578 S\n0.000000 0.000000 0.156248 S\n0.000000 0.000000 0.822938 S\n0.000000 0.000000 0.572939 S\n0.000000 0.000000 0.447939 S\n0.000000 0.000000 0.947893 S\n0.000000 0.000000 0.031247 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9965911420937625,
"density_atomic": 0.04938349596030776,
"volume": 971.9846492556997,
"volume_molar": 12.194642446618861,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.48835638,
"energy_per_atom": -3.76017409125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.41635638,
"band_gap": 2.0197000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.06e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:53.859000Z",
"spacegroup": 156
},
{
"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
},
{
"id": "mp-557418",
"created_at": "2022-09-04T14:44:20.841463Z",
"structure_string": "Zn20 S20\n1.0\n1.926782 -3.337284 0.000000\n1.926782 3.337284 0.000000\n0.000000 0.000000 63.004247\nZn S\n20 20\ndirect\n0.000000 0.000000 0.550009 Zn\n0.333333 0.666667 0.699998 Zn\n0.333333 0.666667 0.199998 Zn\n0.666667 0.333333 0.400000 Zn\n0.666667 0.333333 0.900003 Zn\n0.000000 0.000000 0.850002 Zn\n0.333333 0.666667 0.949998 Zn\n0.666667 0.333333 0.750000 Zn\n0.666667 0.333333 0.100002 Zn\n0.000000 0.000000 0.650014 Zn\n0.333333 0.666667 0.800014 Zn\n0.666667 0.333333 0.599999 Zn\n0.000000 0.000000 0.999999 Zn\n0.000000 0.000000 0.450009 Zn\n0.333333 0.666667 0.050014 Zn\n0.000000 0.000000 0.150003 Zn\n0.333333 0.666667 0.300014 Zn\n0.000000 0.000000 0.349997 Zn\n0.666667 0.333333 0.249999 Zn\n0.333333 0.666667 0.499999 Zn\n0.333333 0.666667 0.337494 S\n0.000000 0.000000 0.587465 S\n0.333333 0.666667 0.837495 S\n0.000000 0.000000 0.037528 S\n0.333333 0.666667 0.737467 S\n0.333333 0.666667 0.087495 S\n0.666667 0.333333 0.287528 S\n0.666667 0.333333 0.437527 S\n0.000000 0.000000 0.887497 S\n0.333333 0.666667 0.987467 S\n0.666667 0.333333 0.637528 S\n0.000000 0.000000 0.487466 S\n0.666667 0.333333 0.937497 S\n0.333333 0.666667 0.237467 S\n0.000000 0.000000 0.387466 S\n0.666667 0.333333 0.787528 S\n0.000000 0.000000 0.187497 S\n0.333333 0.666667 0.537527 S\n0.666667 0.333333 0.137497 S\n0.000000 0.000000 0.687494 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9952348527940162,
"density_atomic": 0.04936673710137682,
"volume": 810.2621795290663,
"volume_molar": 12.19878224407107,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40109748,
"energy_per_atom": -3.760027437,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34109748,
"band_gap": 2.0182,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 5.05e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.155000Z",
"spacegroup": 156
},
{
"id": "mp-1245220",
"created_at": "2022-09-04T14:40:14.980537Z",
"structure_string": "Zn50 S50\n1.0\n13.577372 -0.421889 0.208552\n-0.383108 13.094819 0.587491\n0.181958 0.577742 13.528148\nZn S\n50 50\ndirect\n0.631520 0.898079 0.177812 Zn\n0.427437 0.505798 0.410012 Zn\n0.351740 0.010414 0.566262 Zn\n0.043772 0.425024 0.161734 Zn\n0.292405 0.291882 0.621576 Zn\n0.973833 0.641432 0.006038 Zn\n0.449027 0.459493 0.175247 Zn\n0.989447 0.709938 0.468018 Zn\n0.985706 0.516514 0.531134 Zn\n0.282159 0.097554 0.912894 Zn\n0.214975 0.186687 0.314695 Zn\n0.231664 0.396728 0.977354 Zn\n0.451620 0.165269 0.343874 Zn\n0.853784 0.986325 0.285348 Zn\n0.016806 0.073799 0.782280 Zn\n0.281236 0.671579 0.550198 Zn\n0.122023 0.913928 0.687974 Zn\n0.615176 0.704015 0.844669 Zn\n0.958531 0.271404 0.994701 Zn\n0.833934 0.144999 0.069378 Zn\n0.930708 0.968997 0.542038 Zn\n0.795874 0.783521 0.278264 Zn\n0.311826 0.678965 0.977163 Zn\n0.517963 0.084140 0.012029 Zn\n0.635755 0.926705 0.942989 Zn\n0.000444 0.358499 0.660185 Zn\n0.765686 0.167256 0.375279 Zn\n0.016676 0.825040 0.133536 Zn\n0.378755 0.663011 0.696031 Zn\n0.575119 0.066040 0.668980 Zn\n0.060450 0.093887 0.095916 Zn\n0.836681 0.753782 0.012397 Zn\n0.816078 0.533421 0.724874 Zn\n0.242435 0.491270 0.184804 Zn\n0.246227 0.350485 0.449899 Zn\n0.654164 0.425950 0.895707 Zn\n0.644885 0.328814 0.255276 Zn\n0.108117 0.586410 0.816867 Zn\n0.422052 0.898463 0.766134 Zn\n0.788276 0.259849 0.764713 Zn\n0.165429 0.433246 0.595014 Zn\n0.120383 0.877274 0.968534 Zn\n0.828955 0.414287 0.184336 Zn\n0.928885 0.774770 0.726825 Zn\n0.187943 0.897044 0.188837 Zn\n0.641316 0.595404 0.237310 Zn\n0.584073 0.326127 0.533383 Zn\n0.558687 0.233619 0.822795 Zn\n0.088857 0.557709 0.364126 Zn\n0.450249 0.214510 0.172308 Zn\n0.344239 0.511934 0.037450 S\n0.838734 0.424896 0.608290 S\n0.144546 0.687509 0.941167 S\n0.652914 0.554007 0.778432 S\n0.444891 0.725024 0.834282 S\n0.119413 0.297515 0.081137 S\n0.532574 0.028563 0.842853 S\n0.900755 0.083066 0.408816 S\n0.918799 0.459977 0.043753 S\n0.699603 0.268222 0.916142 S\n0.092198 0.268656 0.412107 S\n0.229275 0.903930 0.469846 S\n0.420034 0.320310 0.829945 S\n0.670646 0.041966 0.063250 S\n0.710103 0.737008 0.140760 S\n0.354939 0.831987 0.061375 S\n0.113727 0.589935 0.192930 S\n0.559441 0.360158 0.110343 S\n0.112751 0.070522 0.933987 S\n0.468742 0.433802 0.556970 S\n0.242256 0.543440 0.444827 S\n0.156229 0.411833 0.830211 S\n0.503210 0.936642 0.598641 S\n0.054508 0.060544 0.613089 S\n0.345163 0.199072 0.765059 S\n0.949707 0.238377 0.791360 S\n0.369250 0.123631 0.056820 S\n0.737510 0.477037 0.305148 S\n0.241639 0.527676 0.725462 S\n0.313635 0.359172 0.277670 S\n0.142710 0.787805 0.556668 S\n0.957301 0.772002 0.301878 S\n0.323834 0.155373 0.461682 S\n0.611267 0.224339 0.407936 S\n0.248603 0.761663 0.284996 S\n0.276664 0.976036 0.720343 S\n0.305435 0.908561 0.929033 S\n0.475341 0.599572 0.266723 S\n0.877274 0.799123 0.568837 S\n0.649002 0.225089 0.667053 S\n0.510614 0.819588 0.067323 S\n0.940713 0.612324 0.804235 S\n0.910419 0.985698 0.124320 S\n0.149158 0.053238 0.235043 S\n0.010592 0.383633 0.342918 S\n0.694710 0.904291 0.332385 S\n0.738463 0.818104 0.876224 S\n0.005289 0.887503 0.823069 S\n0.329114 0.825611 0.392890 S\n0.787299 0.237401 0.210457 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.375122213406979,
"density_atomic": 0.04170437461961883,
"volume": 2397.8299857530383,
"volume_molar": 14.440069692753593,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -332.32259952,
"energy_per_atom": -3.3232259951999996,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -307.17259952,
"band_gap": 1.0240000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.585000Z",
"spacegroup": 1
},
{
"id": "mp-1199343",
"created_at": "2022-09-04T14:47:10.208373Z",
"structure_string": "Zn18 S18\n1.0\n-1.936941 -3.354880 0.000000\n1.936941 -3.354880 0.000000\n0.000000 -2.236586 56.347648\nZn S\n18 18\ndirect\n0.999995 0.999995 0.000015 Zn\n0.944439 0.944439 0.166682 Zn\n0.907403 0.907403 0.277791 Zn\n0.851849 0.851849 0.444454 Zn\n0.814807 0.814807 0.555579 Zn\n0.759256 0.759256 0.722233 Zn\n0.722212 0.722212 0.833364 Zn\n0.648149 0.648149 0.055554 Zn\n0.592588 0.592588 0.222236 Zn\n0.537034 0.537034 0.388897 Zn\n0.462960 0.462960 0.611121 Zn\n0.407405 0.407405 0.777785 Zn\n0.351852 0.351852 0.944443 Zn\n0.296295 0.296295 0.111115 Zn\n0.222221 0.222221 0.333336 Zn\n0.166667 0.166667 0.500000 Zn\n0.111106 0.111106 0.666683 Zn\n0.037039 0.037039 0.888884 Zn\n0.986119 0.986119 0.041643 S\n0.930581 0.930581 0.208257 S\n0.893526 0.893526 0.319421 S\n0.837992 0.837992 0.486023 S\n0.800930 0.800930 0.597210 S\n0.745401 0.745401 0.763797 S\n0.708345 0.708345 0.874965 S\n0.634273 0.634273 0.097181 S\n0.578699 0.578699 0.263904 S\n0.523163 0.523163 0.430511 S\n0.449083 0.449083 0.652752 S\n0.393519 0.393519 0.819442 S\n0.337959 0.337959 0.986123 S\n0.282423 0.282423 0.152730 S\n0.208345 0.208345 0.374965 S\n0.152775 0.152775 0.541676 S\n0.097235 0.097235 0.708294 S\n0.023175 0.023175 0.930474 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9784254062085243,
"density_atomic": 0.04915903278336275,
"volume": 732.3170933538738,
"volume_molar": 12.250323936475247,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -134.96373952,
"energy_per_atom": -3.748992764444444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.90973952,
"band_gap": 2.0023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 2.85e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:57.623000Z",
"spacegroup": 160
},
{
"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-554630",
"created_at": "2022-09-04T14:47:14.841027Z",
"structure_string": "Zn24 S24\n1.0\n1.926448 -3.336706 0.000000\n1.926448 3.336706 0.000000\n0.000000 0.000000 75.580366\nZn S\n24 24\ndirect\n0.000000 0.000000 0.958330 Zn\n0.000000 0.000000 0.458329 Zn\n0.333333 0.666667 0.374999 Zn\n0.666667 0.333333 0.333329 Zn\n0.666667 0.333333 0.708334 Zn\n0.000000 0.000000 0.083334 Zn\n0.333333 0.666667 0.916677 Zn\n0.000000 0.000000 0.541682 Zn\n0.000000 0.000000 0.208329 Zn\n0.333333 0.666667 0.833339 Zn\n0.666667 0.333333 0.041672 Zn\n0.333333 0.666667 0.125002 Zn\n0.666667 0.333333 0.166672 Zn\n0.666667 0.333333 0.416682 Zn\n0.333333 0.666667 0.499999 Zn\n0.333333 0.666667 0.625002 Zn\n0.000000 0.000000 0.666672 Zn\n0.000000 0.000000 0.291682 Zn\n0.666667 0.333333 0.583333 Zn\n0.333333 0.666667 0.249999 Zn\n0.000000 0.000000 0.791669 Zn\n0.333333 0.666667 0.000011 Zn\n0.666667 0.333333 0.874999 Zn\n0.333333 0.666667 0.749997 Zn\n0.000000 0.000000 0.697916 S\n0.666667 0.333333 0.197915 S\n0.666667 0.333333 0.447914 S\n0.333333 0.666667 0.406273 S\n0.333333 0.666667 0.531273 S\n0.000000 0.000000 0.572914 S\n0.000000 0.000000 0.322914 S\n0.333333 0.666667 0.781223 S\n0.333333 0.666667 0.864554 S\n0.333333 0.666667 0.031247 S\n0.000000 0.000000 0.989603 S\n0.333333 0.666667 0.156248 S\n0.333333 0.666667 0.947889 S\n0.333333 0.666667 0.656248 S\n0.666667 0.333333 0.739578 S\n0.333333 0.666667 0.281273 S\n0.000000 0.000000 0.489553 S\n0.666667 0.333333 0.364554 S\n0.666667 0.333333 0.072915 S\n0.000000 0.000000 0.114578 S\n0.666667 0.333333 0.614578 S\n0.000000 0.000000 0.822940 S\n0.666667 0.333333 0.906272 S\n0.000000 0.000000 0.239554 S\n",
"nsites": 48,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997927445056494,
"density_atomic": 0.04940000785997815,
"volume": 971.6597644286535,
"volume_molar": 12.190566400453735,
"formula_full": "Zn24 S24",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -180.4884637,
"energy_per_atom": -3.7601763270833337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.4164637,
"band_gap": 2.0699000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0014812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.516000Z",
"spacegroup": 156
},
{
"id": "mp-557026",
"created_at": "2022-09-04T14:40:24.169023Z",
"structure_string": "Zn18 S18\n1.0\n1.927009 -3.337678 0.000000\n1.927009 3.337678 0.000000\n0.000000 0.000000 56.689739\nZn S\n18 18\ndirect\n0.000000 0.000000 0.166667 Zn\n0.000000 0.000000 0.555549 Zn\n0.333333 0.666667 0.722217 Zn\n0.666667 0.333333 0.277777 Zn\n0.000000 0.000000 0.666679 Zn\n0.333333 0.666667 0.055561 Zn\n0.666667 0.333333 0.611106 Zn\n0.666667 0.333333 0.111112 Zn\n0.666667 0.333333 0.444444 Zn\n0.333333 0.666667 0.222223 Zn\n0.666667 0.333333 0.777776 Zn\n0.666667 0.333333 0.944439 Zn\n0.333333 0.666667 0.388894 Zn\n0.000000 0.000000 0.333332 Zn\n0.333333 0.666667 0.833345 Zn\n0.000000 0.000000 0.000013 Zn\n0.333333 0.666667 0.500013 Zn\n0.000000 0.000000 0.888886 Zn\n0.666667 0.333333 0.986143 S\n0.333333 0.666667 0.541664 S\n0.333333 0.666667 0.430536 S\n0.000000 0.000000 0.041669 S\n0.666667 0.333333 0.486145 S\n0.666667 0.333333 0.652811 S\n0.666667 0.333333 0.152779 S\n0.333333 0.666667 0.763855 S\n0.000000 0.000000 0.708329 S\n0.666667 0.333333 0.819479 S\n0.000000 0.000000 0.375002 S\n0.000000 0.000000 0.930522 S\n0.000000 0.000000 0.597186 S\n0.333333 0.666667 0.263890 S\n0.333333 0.666667 0.874996 S\n0.333333 0.666667 0.097228 S\n0.666667 0.333333 0.319441 S\n0.000000 0.000000 0.208331 S\n",
"nsites": 36,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9952849439122913,
"density_atomic": 0.0493673560474859,
"volume": 729.2268187377102,
"volume_molar": 12.198629301126378,
"formula_full": "Zn18 S18",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -135.36829957,
"energy_per_atom": -3.760230543611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.31429957,
"band_gap": 2.023,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.68e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:52.232000Z",
"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-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-556468",
"created_at": "2022-09-04T14:41:36.815249Z",
"structure_string": "Zn8 S8\n1.0\n25.177727 -1.927575 0.000000\n25.177727 1.927575 0.000000\n25.030154 0.000000 3.335394\nZn S\n8 8\ndirect\n0.291679 0.291679 0.291679 Zn\n0.708345 0.708345 0.708345 Zn\n0.416674 0.416674 0.416674 Zn\n0.541672 0.541672 0.541672 Zn\n0.000023 0.000023 0.000023 Zn\n0.833342 0.833342 0.833342 Zn\n0.916685 0.916685 0.916685 Zn\n0.125010 0.125010 0.125010 Zn\n0.572925 0.572925 0.572925 S\n0.156239 0.156239 0.156239 S\n0.739574 0.739574 0.739574 S\n0.864551 0.864551 0.864551 S\n0.447903 0.447903 0.447903 S\n0.322929 0.322929 0.322929 S\n0.031240 0.031240 0.031240 S\n0.947883 0.947883 0.947883 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.999658655900763,
"density_atomic": 0.04942139940109277,
"volume": 323.74639718611894,
"volume_molar": 12.185289839985478,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -59.99420707,
"energy_per_atom": -3.749637941875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.97020707,
"band_gap": 2.0575,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.23e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.997000Z",
"spacegroup": 160
}
]
}