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=91",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=89",
"results": [
{
"id": "mp-1879",
"created_at": "2022-09-04T14:41:19.182875Z",
"structure_string": "Sm2 S2\n1.0\n-1.959419 1.959419 10.649747\n1.959419 -1.959419 10.649747\n1.959419 1.959419 -10.649747\nSm S\n2 2\ndirect\n0.307363 0.307363 0.000000 Sm\n0.692637 0.692637 0.000000 Sm\n0.174199 0.174199 0.000000 S\n0.825801 0.825801 0.000000 S\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 3.7043288683724485,
"density_atomic": 0.024457163080037893,
"volume": 163.5512666334072,
"volume_molar": 24.62321872856674,
"formula_full": "Sm2 S2",
"formula_reduced": "SmS",
"formula_anonymous": "AB",
"energy": -25.88174258,
"energy_per_atom": -6.470435645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.87574258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006188,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:18.090000Z",
"spacegroup": 139
},
{
"id": "mp-684860",
"created_at": "2022-09-04T14:47:29.433258Z",
"structure_string": "Sm39 S56\n1.0\n6.939957 0.001416 -2.458771\n-3.464541 6.011961 -2.446838\n-0.073426 -0.024864 51.426386\nSm S\n39 56\ndirect\n0.133303 0.754896 0.983370 Sm\n0.252062 0.627533 0.911009 Sm\n0.120357 0.740714 0.836391 Sm\n0.374948 0.250331 0.946094 Sm\n0.134865 0.745092 0.699339 Sm\n0.629297 0.379311 0.892997 Sm\n0.749498 0.870960 0.873718 Sm\n0.360173 0.242050 0.800742 Sm\n0.250160 0.626887 0.625302 Sm\n0.878257 0.128370 0.964087 Sm\n0.125949 0.751077 0.553759 Sm\n0.632057 0.384644 0.751159 Sm\n0.379585 0.252694 0.660824 Sm\n0.749522 0.877532 0.732922 Sm\n0.850354 0.108674 0.819320 Sm\n0.240082 0.619407 0.479111 Sm\n0.631341 0.382003 0.607286 Sm\n0.749198 0.871989 0.588876 Sm\n0.372231 0.250522 0.516919 Sm\n0.885717 0.140514 0.681359 Sm\n0.245234 0.635720 0.342354 Sm\n0.127184 0.749624 0.268021 Sm\n0.608876 0.350751 0.462281 Sm\n0.742228 0.860085 0.443654 Sm\n0.377942 0.249737 0.375835 Sm\n0.881184 0.131049 0.536025 Sm\n0.254443 0.627421 0.196239 Sm\n0.119039 0.747254 0.124183 Sm\n0.640823 0.386309 0.324411 Sm\n0.753851 0.881084 0.303820 Sm\n0.373862 0.251254 0.232083 Sm\n0.884992 0.131704 0.394044 Sm\n0.254765 0.636590 0.056396 Sm\n0.615491 0.369816 0.175617 Sm\n0.739353 0.848988 0.157706 Sm\n0.878839 0.128857 0.250025 Sm\n0.614884 0.373196 0.037798 Sm\n0.765420 0.885885 0.020720 Sm\n0.873256 0.126578 0.105970 Sm\n0.999111 0.853069 0.928249 S\n0.001156 0.355242 0.928862 S\n0.993345 0.858951 0.786430 S\n0.996919 0.341411 0.785541 S\n0.149078 0.147874 0.878175 S\n0.356922 0.498686 0.856861 S\n0.501902 0.000729 0.978966 S\n0.644910 0.644239 0.949267 S\n0.000943 0.858593 0.643335 S\n0.499625 0.999008 0.907807 S\n0.139460 0.128481 0.733784 S\n0.997735 0.354934 0.642843 S\n0.356178 0.494922 0.712980 S\n0.658156 0.650502 0.808475 S\n0.506058 0.012134 0.838495 S\n0.998570 0.856759 0.499717 S\n0.862643 0.502965 0.857544 S\n0.146783 0.147283 0.592638 S\n0.498897 0.004008 0.763496 S\n0.003996 0.363378 0.500461 S\n0.352049 0.498612 0.571182 S\n0.499051 0.999568 0.693151 S\n0.639816 0.643587 0.662429 S\n0.994551 0.855866 0.355860 S\n0.838743 0.498741 0.713476 S\n0.150376 0.157964 0.451352 S\n0.504189 0.997998 0.622076 S\n0.512403 0.006342 0.481497 S\n0.998724 0.338247 0.356340 S\n0.358787 0.493277 0.429245 S\n0.648144 0.650014 0.521032 S\n0.500105 0.002080 0.551372 S\n0.999442 0.856784 0.214391 S\n0.853441 0.501059 0.571565 S\n0.143848 0.140059 0.305311 S\n0.997641 0.355891 0.213878 S\n0.359084 0.500836 0.286192 S\n0.504114 0.999279 0.406421 S\n0.628882 0.639846 0.376698 S\n0.998170 0.842806 0.071622 S\n0.841082 0.496716 0.428350 S\n0.147348 0.147601 0.164123 S\n0.498784 0.998593 0.335878 S\n0.988265 0.353777 0.070699 S\n0.343948 0.504495 0.143677 S\n0.500044 0.005420 0.265064 S\n0.503030 0.992047 0.123307 S\n0.650098 0.644904 0.234986 S\n0.856439 0.498772 0.285686 S\n0.136486 0.142218 0.018608 S\n0.503218 0.006991 0.194740 S\n0.359899 0.500231 0.999552 S\n0.654397 0.659373 0.093617 S\n0.865050 0.503621 0.144183 S\n0.498519 0.990768 0.048617 S\n0.858824 0.500348 0.000275 S\n",
"nsites": 95,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.931954199145451,
"density_atomic": 0.044305910981135635,
"volume": 2144.1834260094247,
"volume_molar": 13.59218358598716,
"formula_full": "Sm39 S56",
"formula_reduced": "Sm39S56",
"formula_anonymous": "A39B56",
"energy": -637.31503226,
"energy_per_atom": -6.7085792869473675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -609.14703226,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.027538,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.401000Z",
"spacegroup": 1
},
{
"id": "mp-32645",
"created_at": "2022-09-04T14:43:18.073964Z",
"structure_string": "Sm16 S24\n1.0\n-4.246616 4.246616 12.699383\n4.246616 -4.246616 12.699383\n4.246616 4.246616 -12.699383\nSm S\n16 24\ndirect\n0.415857 0.915857 0.500000 Sm\n0.994506 0.625000 0.869506 Sm\n0.334143 0.334143 0.000000 Sm\n0.030875 0.926776 0.379303 Sm\n0.547473 0.651572 0.620697 Sm\n0.755494 0.125000 0.130494 Sm\n0.348428 0.969125 0.895901 Sm\n0.375000 0.244506 0.369506 Sm\n0.665857 0.665857 0.000000 Sm\n0.875000 0.005494 0.630494 Sm\n0.073224 0.452527 0.104099 Sm\n0.084143 0.584143 0.500000 Sm\n0.676776 0.280875 0.879303 Sm\n0.719125 0.598428 0.395901 Sm\n0.202527 0.323224 0.604099 Sm\n0.401572 0.797473 0.120697 Sm\n0.503714 0.256661 0.893580 S\n0.713088 0.822390 0.745482 S\n0.363081 0.610134 0.106420 S\n0.246286 0.639866 0.252947 S\n0.386919 0.993339 0.747053 S\n0.673092 0.427610 0.390698 S\n0.076908 0.967605 0.254518 S\n0.846646 0.596105 0.909718 S\n0.036912 0.282395 0.609302 S\n0.063072 0.153354 0.749458 S\n0.686387 0.936928 0.090282 S\n0.572390 0.963088 0.245482 S\n0.717605 0.326908 0.754518 S\n0.403895 0.313613 0.250542 S\n0.006661 0.753714 0.393580 S\n0.177610 0.923092 0.890698 S\n0.360134 0.613081 0.606420 S\n0.389866 0.496286 0.752947 S\n0.032395 0.286912 0.109302 S\n0.903354 0.313072 0.249458 S\n0.063613 0.653895 0.750542 S\n0.743339 0.636919 0.247053 S\n0.346105 0.096646 0.409718 S\n0.686928 0.936387 0.590282 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.7558305545356285,
"density_atomic": 0.043664791960622555,
"volume": 916.0698632452547,
"volume_molar": 13.791754156142188,
"formula_full": "Sm16 S24",
"formula_reduced": "Sm2S3",
"formula_anonymous": "A2B3",
"energy": -268.84030767,
"energy_per_atom": -6.721007691750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.76830767,
"band_gap": 1.8076,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0054116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.236000Z",
"spacegroup": 122
},
{
"id": "mp-1269",
"created_at": "2022-09-04T14:41:25.517771Z",
"structure_string": "Sm1 S1\n1.0\n0.000000 2.835357 2.835357\n2.835357 0.000000 2.835357\n2.835357 2.835357 0.000000\nSm S\n1 1\ndirect\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 S\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 6.6447739406892135,
"density_atomic": 0.043870921203825054,
"volume": 45.588283653948494,
"volume_molar": 13.726953058544249,
"formula_full": "Sm1 S1",
"formula_reduced": "SmS",
"formula_anonymous": "AB",
"energy": -13.40368478,
"energy_per_atom": -6.70184239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.90068478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010721,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:26.924000Z",
"spacegroup": 225
},
{
"id": "mp-2038",
"created_at": "2022-09-04T14:41:10.416575Z",
"structure_string": "Sm6 S8\n1.0\n-4.239075 4.239075 4.239075\n4.239075 -4.239075 4.239075\n4.239075 4.239075 -4.239075\nSm S\n6 8\ndirect\n0.875000 0.125000 0.750000 Sm\n0.375000 0.250000 0.625000 Sm\n0.125000 0.750000 0.875000 Sm\n0.750000 0.875000 0.125000 Sm\n0.250000 0.625000 0.375000 Sm\n0.625000 0.375000 0.250000 Sm\n0.647102 0.647102 0.647102 S\n0.500000 0.000000 0.352898 S\n0.000000 0.352898 0.500000 S\n0.352898 0.500000 0.000000 S\n0.000000 0.852898 0.500000 S\n0.852898 0.500000 0.000000 S\n0.147102 0.147102 0.147102 S\n0.500000 0.000000 0.852898 S\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 6.3145050596623475,
"density_atomic": 0.04594674425814216,
"volume": 304.7005881710341,
"volume_molar": 13.106784511576844,
"formula_full": "Sm6 S8",
"formula_reduced": "Sm3S4",
"formula_anonymous": "A3B4",
"energy": -93.57761122,
"energy_per_atom": -6.684115087142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.55361122,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0188894,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:17.161000Z",
"spacegroup": 220
},
{
"id": "mp-10534",
"created_at": "2022-09-04T14:47:00.290130Z",
"structure_string": "Sm20 S38\n1.0\n8.848484 0.000000 0.000000\n0.000000 8.848484 0.000000\n0.000000 0.000000 16.076120\nSm S\n20 38\ndirect\n0.804928 0.104264 0.853330 Sm\n0.395736 0.304928 0.353330 Sm\n0.604264 0.695072 0.353330 Sm\n0.195072 0.895736 0.853330 Sm\n0.695072 0.395736 0.646670 Sm\n0.104264 0.195072 0.146670 Sm\n0.895736 0.804928 0.146670 Sm\n0.304928 0.604264 0.646670 Sm\n0.791093 0.097986 0.371781 Sm\n0.402014 0.291093 0.871781 Sm\n0.597986 0.708907 0.871781 Sm\n0.208907 0.902014 0.371781 Sm\n0.708907 0.402014 0.128219 Sm\n0.097986 0.208907 0.628219 Sm\n0.902014 0.791093 0.628219 Sm\n0.291093 0.597986 0.128219 Sm\n0.500000 0.000000 0.134913 Sm\n0.500000 0.000000 0.634913 Sm\n0.000000 0.500000 0.365087 Sm\n0.000000 0.500000 0.865087 Sm\n0.500000 0.500000 0.000000 S\n0.000000 0.000000 0.500000 S\n0.555666 0.219652 0.500772 S\n0.280348 0.055666 0.000772 S\n0.719652 0.944334 0.000772 S\n0.444334 0.780348 0.500772 S\n0.944334 0.280348 0.999228 S\n0.219652 0.444334 0.499228 S\n0.780348 0.555666 0.499228 S\n0.055666 0.719652 0.999228 S\n0.637881 0.175351 0.999848 S\n0.324649 0.137881 0.499848 S\n0.675351 0.862119 0.499848 S\n0.362119 0.824649 0.999848 S\n0.862119 0.324649 0.500152 S\n0.175351 0.362119 0.000152 S\n0.824649 0.637881 0.000152 S\n0.137881 0.675351 0.500152 S\n0.000000 0.500000 0.184873 S\n0.000000 0.500000 0.684873 S\n0.303196 0.601621 0.312184 S\n0.898379 0.803196 0.812184 S\n0.101621 0.196804 0.812184 S\n0.696804 0.398379 0.312184 S\n0.196804 0.898379 0.187816 S\n0.601621 0.696804 0.687816 S\n0.398379 0.303196 0.687816 S\n0.803196 0.101621 0.187816 S\n0.298925 0.598088 0.822983 S\n0.901912 0.798925 0.322983 S\n0.098088 0.201075 0.322983 S\n0.701075 0.401912 0.822983 S\n0.201075 0.901912 0.677017 S\n0.598088 0.701075 0.177017 S\n0.401912 0.298925 0.177017 S\n0.798925 0.098088 0.677017 S\n0.500000 0.000000 0.815127 S\n0.500000 0.000000 0.315127 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.574753854671445,
"density_atomic": 0.0460796333067555,
"volume": 1258.690571903855,
"volume_molar": 13.068985857396408,
"formula_full": "Sm20 S38",
"formula_reduced": "Sm10S19",
"formula_anonymous": "A10B19",
"energy": -373.66570618,
"energy_per_atom": -6.4425121755172405,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.55170618,
"band_gap": 0.4965000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0760255,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.698000Z",
"spacegroup": 86
},
{
"id": "mp-1232273",
"created_at": "2022-09-04T14:40:32.759646Z",
"structure_string": "Sm2 S4\n1.0\n3.930341 0.000000 0.000000\n0.000000 3.930341 0.000000\n0.000000 0.000000 8.124105\nSm S\n2 4\ndirect\n0.000000 0.500000 0.725570 Sm\n0.500000 0.000000 0.274430 Sm\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.366891 S\n0.500000 0.000000 0.633109 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.676101474350517,
"density_atomic": 0.04780961638080332,
"volume": 125.49776497284635,
"volume_molar": 12.596086762197972,
"formula_full": "Sm2 S4",
"formula_reduced": "SmS2",
"formula_anonymous": "AB2",
"energy": -37.99697643,
"energy_per_atom": -6.332829404999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.98497643,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.89e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.338000Z",
"spacegroup": 129
},
{
"id": "mp-1232280",
"created_at": "2022-09-04T14:45:22.654376Z",
"structure_string": "Sm4 S8\n1.0\n3.991363 0.000000 0.000000\n0.000000 7.967185 0.000000\n0.000000 0.013734 8.061081\nSm S\n4 8\ndirect\n0.285244 0.129072 0.724732 Sm\n0.785244 0.370928 0.275268 Sm\n0.714756 0.870928 0.275268 Sm\n0.214756 0.629072 0.724732 Sm\n0.839805 0.109399 0.997430 S\n0.339805 0.390601 0.002570 S\n0.160195 0.890601 0.002570 S\n0.660195 0.609399 0.997430 S\n0.259865 0.125133 0.367693 S\n0.759865 0.374867 0.632307 S\n0.740135 0.874867 0.632307 S\n0.240135 0.625133 0.367693 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.5577207813043845,
"density_atomic": 0.04681249968953118,
"volume": 256.3417907521737,
"volume_molar": 12.864386221500471,
"formula_full": "Sm4 S8",
"formula_reduced": "SmS2",
"formula_anonymous": "AB2",
"energy": -76.82630962,
"energy_per_atom": -6.402192468333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.80230962,
"band_gap": 0.5285000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005313,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.974000Z",
"spacegroup": 14
},
{
"id": "mp-1232269",
"created_at": "2022-09-04T14:45:57.558391Z",
"structure_string": "Sm2 S4\n1.0\n0.000000 3.939227 3.939227\n3.939227 0.000000 3.939227\n3.939227 3.939227 0.000000\nSm S\n2 4\ndirect\n0.250000 0.250000 0.250000 Sm\n0.000000 0.000000 0.000000 Sm\n0.625000 0.625000 0.125000 S\n0.625000 0.125000 0.625000 S\n0.125000 0.625000 0.625000 S\n0.625000 0.625000 0.625000 S\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.8267062341734395,
"density_atomic": 0.04907815532866996,
"volume": 122.25398366786176,
"volume_molar": 12.270511635310077,
"formula_full": "Sm2 S4",
"formula_reduced": "SmS2",
"formula_anonymous": "AB2",
"energy": -28.92547628,
"energy_per_atom": -4.820912713333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.91347628,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.02543,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.668000Z",
"spacegroup": 227
},
{
"id": "mp-1403",
"created_at": "2022-09-04T14:44:26.455305Z",
"structure_string": "Sm8 S12\n1.0\n3.996178 0.000000 0.000000\n0.000000 7.438034 0.000000\n0.000000 0.000000 15.499324\nSm S\n8 12\ndirect\n0.250000 0.143246 0.795440 Sm\n0.750000 0.856754 0.204560 Sm\n0.250000 0.643246 0.704560 Sm\n0.750000 0.356754 0.295440 Sm\n0.250000 0.765227 0.456557 Sm\n0.750000 0.234773 0.543443 Sm\n0.250000 0.265227 0.043443 Sm\n0.750000 0.734773 0.956557 Sm\n0.250000 0.375052 0.432351 S\n0.750000 0.624948 0.567649 S\n0.250000 0.875052 0.067649 S\n0.750000 0.124948 0.932351 S\n0.250000 0.147418 0.218643 S\n0.750000 0.852582 0.781357 S\n0.250000 0.647418 0.281357 S\n0.750000 0.352582 0.718643 S\n0.750000 0.490380 0.108658 S\n0.250000 0.509620 0.891342 S\n0.750000 0.990380 0.391342 S\n0.250000 0.009620 0.608658 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Sm",
"S"
],
"chemical_system": "S-Sm",
"density": 5.72256665486415,
"density_atomic": 0.04341244588385878,
"volume": 460.6973782013102,
"volume_molar": 13.871922296456228,
"formula_full": "Sm8 S12",
"formula_reduced": "Sm2S3",
"formula_anonymous": "A2B3",
"energy": -134.73205293,
"energy_per_atom": -6.736602646500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.69605293,
"band_gap": 0.7441,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0021027,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.784000Z",
"spacegroup": 62
},
{
"id": "mp-3938",
"created_at": "2022-09-04T14:45:12.979214Z",
"structure_string": "Zr2 Si2 S2\n1.0\n3.555800 0.000000 0.000000\n0.000000 3.555800 0.000000\n0.000000 0.000000 8.180087\nZr Si S\n2 2 2\ndirect\n0.000000 0.500000 0.732001 Zr\n0.500000 0.000000 0.267999 Zr\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.622096 S\n0.000000 0.500000 0.377904 S\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Si",
"S"
],
"chemical_system": "S-Si-Zr",
"density": 4.86070473929277,
"density_atomic": 0.05801211196655161,
"volume": 103.42667757828669,
"volume_molar": 10.380833511926307,
"formula_full": "Zr2 Si2 S2",
"formula_reduced": "ZrSiS",
"formula_anonymous": "ABC",
"energy": -44.28932326,
"energy_per_atom": -7.3815538766666675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.42532326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.2e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:58.111000Z",
"spacegroup": 129
},
{
"id": "mp-1207472",
"created_at": "2022-09-04T14:45:17.041710Z",
"structure_string": "Zr2 Si1 S2\n1.0\n2.772495 0.000000 0.000000\n0.000000 2.772495 0.000000\n0.000000 0.000000 21.152987\nZr Si S\n2 1 2\ndirect\n0.500000 0.500000 0.267047 Zr\n0.500000 0.500000 0.732953 Zr\n0.500000 0.500000 0.000000 Si\n0.500000 0.500000 0.619291 S\n0.500000 0.500000 0.380709 S\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Zr",
"Si",
"S"
],
"chemical_system": "S-Si-Zr",
"density": 2.8050254223311453,
"density_atomic": 0.03075082407108008,
"volume": 162.59726856238302,
"volume_molar": 19.583672769483865,
"formula_full": "Zr2 Si1 S2",
"formula_reduced": "Zr2SiS2",
"formula_anonymous": "AB2C2",
"energy": -27.76970238,
"energy_per_atom": -5.553940475999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.83470238,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0031001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.340000Z",
"spacegroup": 123
}
]
}