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=49",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=47",
"results": [
{
"id": "mp-556207",
"created_at": "2022-09-04T14:40:06.965184Z",
"structure_string": "Zn20 S20\n1.0\n1.926786 -3.337291 0.000000\n1.926786 3.337291 0.000000\n0.000000 0.000000 63.004342\nZn S\n20 20\ndirect\n0.000000 0.000000 0.399999 Zn\n0.333333 0.666667 0.450009 Zn\n0.333333 0.666667 0.349998 Zn\n0.333333 0.666667 0.200000 Zn\n0.666667 0.333333 0.800000 Zn\n0.666667 0.333333 0.650000 Zn\n0.000000 0.000000 0.599997 Zn\n0.666667 0.333333 0.950000 Zn\n0.666667 0.333333 0.100003 Zn\n0.000000 0.000000 0.899997 Zn\n0.333333 0.666667 0.550014 Zn\n0.666667 0.333333 0.300003 Zn\n0.000000 0.000000 0.000014 Zn\n0.333333 0.666667 0.050003 Zn\n0.000000 0.000000 0.149998 Zn\n0.333333 0.666667 0.850014 Zn\n0.000000 0.000000 0.250014 Zn\n0.000000 0.000000 0.700014 Zn\n0.666667 0.333333 0.499999 Zn\n0.333333 0.666667 0.749998 Zn\n0.000000 0.000000 0.637466 S\n0.333333 0.666667 0.887494 S\n0.666667 0.333333 0.837528 S\n0.000000 0.000000 0.037495 S\n0.000000 0.000000 0.437528 S\n0.333333 0.666667 0.087497 S\n0.333333 0.666667 0.237528 S\n0.000000 0.000000 0.737494 S\n0.000000 0.000000 0.287495 S\n0.666667 0.333333 0.687528 S\n0.666667 0.333333 0.987528 S\n0.666667 0.333333 0.537528 S\n0.666667 0.333333 0.337497 S\n0.333333 0.666667 0.587494 S\n0.333333 0.666667 0.487465 S\n0.333333 0.666667 0.387467 S\n0.666667 0.333333 0.137497 S\n0.333333 0.666667 0.787466 S\n0.000000 0.000000 0.937466 S\n0.000000 0.000000 0.187467 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9952121545561714,
"density_atomic": 0.049366456632773184,
"volume": 810.2667829200643,
"volume_molar": 12.198851549742479,
"formula_full": "Zn20 S20",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -150.40113488,
"energy_per_atom": -3.760028372,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.34113488,
"band_gap": 2.0276,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 4.02e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:56.903000Z",
"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-555280",
"created_at": "2022-09-04T14:41:07.551000Z",
"structure_string": "Zn6 S6\n1.0\n18.914083 -1.928628 0.000000\n18.914083 1.928628 0.000000\n18.717425 0.000000 3.334688\nZn S\n6 6\ndirect\n0.555567 0.555567 0.555567 Zn\n0.166681 0.166681 0.166681 Zn\n0.388938 0.388938 0.388938 Zn\n0.277802 0.277802 0.277802 Zn\n0.000016 0.000016 0.000016 Zn\n0.777807 0.777807 0.777807 Zn\n0.597231 0.597231 0.597231 S\n0.041684 0.041684 0.041684 S\n0.430560 0.430560 0.430560 S\n0.208285 0.208285 0.208285 S\n0.319395 0.319395 0.319395 S\n0.819431 0.819431 0.819431 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9918128859102064,
"density_atomic": 0.04932445389507054,
"volume": 243.2870321388246,
"volume_molar": 12.209239605188715,
"formula_full": "Zn6 S6",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -44.99129689,
"energy_per_atom": -3.7492747408333336,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.97329689,
"band_gap": 2.0347,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002128,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.856000Z",
"spacegroup": 160
},
{
"id": "mp-556005",
"created_at": "2022-09-04T14:41:50.196962Z",
"structure_string": "Zn8 S8\n1.0\n1.926100 -3.336104 0.000000\n1.926100 3.336104 0.000000\n0.000000 0.000000 25.217226\nZn S\n8 8\ndirect\n0.333333 0.666667 0.125037 Zn\n0.000000 0.000000 0.000051 Zn\n0.666667 0.333333 0.625029 Zn\n0.666667 0.333333 0.875044 Zn\n0.000000 0.000000 0.750044 Zn\n0.333333 0.666667 0.375052 Zn\n0.000000 0.000000 0.500036 Zn\n0.666667 0.333333 0.250029 Zn\n0.666667 0.333333 0.343802 S\n0.666667 0.333333 0.968797 S\n0.333333 0.666667 0.218728 S\n0.000000 0.000000 0.593721 S\n0.000000 0.000000 0.093755 S\n0.000000 0.000000 0.843752 S\n0.333333 0.666667 0.468758 S\n0.666667 0.333333 0.718764 S\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.9956013792460325,
"density_atomic": 0.04937126605040337,
"volume": 324.0751408656509,
"volume_molar": 12.197663219436112,
"formula_full": "Zn8 S8",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -60.15045017,
"energy_per_atom": -3.759403135625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.12645017,
"band_gap": 2.0389,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.019637,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:29.172000Z",
"spacegroup": 156
},
{
"id": "mp-561196",
"created_at": "2022-09-04T14:40:27.973402Z",
"structure_string": "Zn14 S14\n1.0\n1.926002 -3.335934 0.000000\n1.926002 3.335934 0.000000\n0.000000 0.000000 44.084819\nZn S\n14 14\ndirect\n0.666667 0.333333 0.071463 Zn\n0.000000 0.000000 0.642877 Zn\n0.333333 0.666667 0.785732 Zn\n0.333333 0.666667 0.571463 Zn\n0.000000 0.000000 0.142877 Zn\n0.000000 0.000000 0.357159 Zn\n0.666667 0.333333 0.928581 Zn\n0.333333 0.666667 0.214307 Zn\n0.666667 0.333333 0.714307 Zn\n0.666667 0.333333 0.285732 Zn\n0.333333 0.666667 0.000012 Zn\n0.666667 0.333333 0.500012 Zn\n0.000000 0.000000 0.857159 Zn\n0.333333 0.666667 0.428581 Zn\n0.333333 0.666667 0.482082 S\n0.333333 0.666667 0.053597 S\n0.666667 0.333333 0.339266 S\n0.000000 0.000000 0.410692 S\n0.666667 0.333333 0.767840 S\n0.000000 0.000000 0.910692 S\n0.000000 0.000000 0.196411 S\n0.666667 0.333333 0.124980 S\n0.333333 0.666667 0.839266 S\n0.666667 0.333333 0.982082 S\n0.666667 0.333333 0.553597 S\n0.333333 0.666667 0.267840 S\n0.000000 0.000000 0.696411 S\n0.333333 0.666667 0.624980 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 4.000116871818257,
"density_atomic": 0.04942706130222451,
"volume": 566.4912957052503,
"volume_molar": 12.18389400732786,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.29177181,
"energy_per_atom": -3.7604204217857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.24977181,
"band_gap": 2.0271,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.97e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.486000Z",
"spacegroup": 186
},
{
"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-10281",
"created_at": "2022-09-04T14:41:53.252669Z",
"structure_string": "Zn4 S4\n1.0\n1.926251 -3.336365 0.000000\n1.926251 3.336365 0.000000\n0.000000 0.000000 12.608181\nZn S\n4 4\ndirect\n0.666667 0.333333 0.750030 Zn\n0.333333 0.666667 0.250030 Zn\n0.000000 0.000000 0.500064 Zn\n0.000000 0.000000 0.000064 Zn\n0.666667 0.333333 0.937641 S\n0.333333 0.666667 0.437641 S\n0.000000 0.000000 0.687265 S\n0.000000 0.000000 0.187265 S\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.995112496513155,
"density_atomic": 0.04936522521770226,
"volume": 162.05739900344298,
"volume_molar": 12.199155849977718,
"formula_full": "Zn4 S4",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -30.07530936,
"energy_per_atom": -3.75941367,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.06330936,
"band_gap": 2.0471,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001986,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.871000Z",
"spacegroup": 186
},
{
"id": "mp-555763",
"created_at": "2022-09-04T14:43:57.511457Z",
"structure_string": "Zn3 S3\n1.0\n9.515045 -1.926320 0.000000\n9.515045 1.926320 0.000000\n9.125062 0.000000 3.313615\nZn S\n3 3\ndirect\n0.000011 0.000011 0.000011 Zn\n0.777772 0.777772 0.777772 Zn\n0.555555 0.555555 0.555555 Zn\n0.916667 0.916667 0.916667 S\n0.472195 0.472195 0.472195 S\n0.694475 0.694475 0.694475 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.997493968317783,
"density_atomic": 0.049394651646141416,
"volume": 121.47064105206023,
"volume_molar": 12.191888310382355,
"formula_full": "Zn3 S3",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -22.53853582,
"energy_per_atom": -3.7564226366666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.02953582,
"band_gap": 2.0639,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:34.947000Z",
"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-581476",
"created_at": "2022-09-04T14:40:43.865228Z",
"structure_string": "Zn12 S12\n1.0\n3.850447 -0.002541 37.632159\n1.918020 3.338735 37.632159\n-0.004394 -0.002541 37.828632\nZn S\n12 12\ndirect\n0.083336 0.083336 0.083336 Zn\n0.861114 0.861114 0.861114 Zn\n0.166669 0.166669 0.166669 Zn\n0.388889 0.388889 0.388889 Zn\n0.916679 0.916679 0.916679 Zn\n0.777783 0.777783 0.777783 Zn\n0.277787 0.277787 0.277787 Zn\n0.000004 0.000004 0.000004 Zn\n0.694459 0.694459 0.694459 Zn\n0.555552 0.555552 0.555552 Zn\n0.638890 0.638890 0.638890 Zn\n0.472221 0.472221 0.472221 Zn\n0.298609 0.298609 0.298609 S\n0.409716 0.409716 0.409716 S\n0.937498 0.937498 0.937498 S\n0.798606 0.798606 0.798606 S\n0.659700 0.659700 0.659700 S\n0.020848 0.020848 0.020848 S\n0.493047 0.493047 0.493047 S\n0.104164 0.104164 0.104164 S\n0.187496 0.187496 0.187496 S\n0.715275 0.715275 0.715275 S\n0.576396 0.576396 0.576396 S\n0.881922 0.881922 0.881922 S\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.986420486936295,
"density_atomic": 0.04925782323321981,
"volume": 487.2322491062544,
"volume_molar": 12.225754945538537,
"formula_full": "Zn12 S12",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -89.9974669,
"energy_per_atom": -3.749894454166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.9614669,
"band_gap": 2.0314,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.8e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.523000Z",
"spacegroup": 160
},
{
"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-557054",
"created_at": "2022-09-04T14:46:33.939456Z",
"structure_string": "Zn14 S14\n1.0\n1.925980 -3.335895 0.000000\n1.925980 3.335895 0.000000\n0.000000 0.000000 44.103304\nZn S\n14 14\ndirect\n0.000000 0.000000 0.142858 Zn\n0.666667 0.333333 0.071427 Zn\n0.000000 0.000000 0.571429 Zn\n0.000000 0.000000 0.785707 Zn\n0.333333 0.666667 0.714285 Zn\n0.333333 0.666667 0.285711 Zn\n0.666667 0.333333 0.214311 Zn\n0.666667 0.333333 0.642881 Zn\n0.333333 0.666667 0.428591 Zn\n0.000000 0.000000 0.928585 Zn\n0.666667 0.333333 0.499997 Zn\n0.000000 0.000000 0.357141 Zn\n0.333333 0.666667 0.000020 Zn\n0.333333 0.666667 0.857150 Zn\n0.333333 0.666667 0.767808 S\n0.000000 0.000000 0.982179 S\n0.000000 0.000000 0.196471 S\n0.666667 0.333333 0.696422 S\n0.333333 0.666667 0.910703 S\n0.333333 0.666667 0.482132 S\n0.000000 0.000000 0.410752 S\n0.333333 0.666667 0.339235 S\n0.666667 0.333333 0.553521 S\n0.000000 0.000000 0.839279 S\n0.333333 0.666667 0.053562 S\n0.666667 0.333333 0.267850 S\n0.000000 0.000000 0.625040 S\n0.666667 0.333333 0.124951 S\n",
"nsites": 28,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.998532724018878,
"density_atomic": 0.04940748693154966,
"volume": 566.7157295167003,
"volume_molar": 12.18872105019877,
"formula_full": "Zn14 S14",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -105.28422826,
"energy_per_atom": -3.7601510092857144,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.24222826,
"band_gap": 1.6894999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0714262,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:30.533000Z",
"spacegroup": 156
}
]
}