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=68",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-chemical_system&page=66",
"results": [
{
"id": "mp-639",
"created_at": "2022-09-04T14:41:34.047741Z",
"structure_string": "U4 S8\n1.0\n4.054937 0.000000 0.000000\n0.000000 7.026058 0.000000\n0.000000 0.000000 8.457767\nU S\n4 8\ndirect\n0.250000 0.749718 0.122105 U\n0.750000 0.250282 0.877895 U\n0.250000 0.249718 0.377895 U\n0.750000 0.750282 0.622105 U\n0.250000 0.029549 0.666098 S\n0.750000 0.970451 0.333902 S\n0.250000 0.529549 0.833902 S\n0.750000 0.470451 0.166098 S\n0.250000 0.640051 0.430015 S\n0.750000 0.359949 0.569985 S\n0.250000 0.140051 0.069985 S\n0.750000 0.859949 0.930015 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"U",
"S"
],
"chemical_system": "S-U",
"density": 8.329001408022885,
"density_atomic": 0.04980003954212604,
"volume": 240.9636640920567,
"volume_molar": 12.092642526731026,
"formula_full": "U4 S8",
"formula_reduced": "US2",
"formula_anonymous": "AB2",
"energy": -98.6847194,
"energy_per_atom": -8.223726616666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.6607194,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9996581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.547000Z",
"spacegroup": 62
},
{
"id": "mp-22536",
"created_at": "2022-09-04T14:39:35.460733Z",
"structure_string": "U12 S20\n1.0\n7.307577 0.000000 0.000000\n0.000000 7.828956 0.000000\n0.000000 0.000000 11.563307\nU S\n12 20\ndirect\n0.920837 0.750000 0.492896 U\n0.420837 0.250000 0.007104 U\n0.079163 0.250000 0.507104 U\n0.579163 0.750000 0.992896 U\n0.478281 0.998023 0.320395 U\n0.978281 0.001977 0.179605 U\n0.521719 0.498023 0.679605 U\n0.021719 0.501977 0.820395 U\n0.521719 0.001977 0.679605 U\n0.021719 0.998023 0.820395 U\n0.478281 0.501977 0.320395 U\n0.978281 0.498023 0.179605 U\n0.170112 0.750000 0.312688 S\n0.670112 0.250000 0.187312 S\n0.829888 0.250000 0.687312 S\n0.329888 0.750000 0.812688 S\n0.535379 0.750000 0.499866 S\n0.035379 0.250000 0.000134 S\n0.464621 0.250000 0.500134 S\n0.964621 0.750000 0.999866 S\n0.797037 0.750000 0.718456 S\n0.297037 0.250000 0.781544 S\n0.202963 0.250000 0.281544 S\n0.702963 0.750000 0.218456 S\n0.168751 0.547998 0.597923 S\n0.668751 0.452002 0.902077 S\n0.831249 0.047998 0.402077 S\n0.331249 0.952002 0.097923 S\n0.831249 0.452002 0.402077 S\n0.331249 0.547998 0.097923 S\n0.168751 0.952002 0.597923 S\n0.668751 0.047998 0.902077 S\n",
"nsites": 32,
"nelements": 2,
"elements": [
"U",
"S"
],
"chemical_system": "S-U",
"density": 8.779418571493734,
"density_atomic": 0.048371624151715746,
"volume": 661.544873904445,
"volume_molar": 12.449738592840685,
"formula_full": "U12 S20",
"formula_reduced": "U3S5",
"formula_anonymous": "A3B5",
"energy": -274.42988280000003,
"energy_per_atom": -8.575933837500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.3698828,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.7403011,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:39.711000Z",
"spacegroup": 62
},
{
"id": "mp-1217564",
"created_at": "2022-09-04T14:39:38.491505Z",
"structure_string": "U11 S20\n1.0\n10.173779 0.000000 0.000000\n0.000000 10.173779 0.000000\n0.000000 0.000000 6.351927\nU S\n11 20\ndirect\n0.843516 0.650336 0.254852 U\n0.837650 0.352596 0.752663 U\n0.162350 0.647404 0.752663 U\n0.156484 0.349664 0.254852 U\n0.647404 0.837650 0.752663 U\n0.650336 0.156484 0.254852 U\n0.349664 0.843516 0.254852 U\n0.352596 0.162350 0.752663 U\n0.500000 0.500000 0.135418 U\n0.000000 0.000000 0.358127 U\n0.000000 0.000000 0.856584 U\n0.291241 0.588678 0.377558 S\n0.290191 0.411098 0.889032 S\n0.709809 0.588902 0.889032 S\n0.708759 0.411322 0.377558 S\n0.588902 0.290191 0.889032 S\n0.588678 0.708759 0.377558 S\n0.411322 0.291241 0.377558 S\n0.411098 0.709809 0.889032 S\n0.207852 0.909774 0.614290 S\n0.207166 0.089597 0.111920 S\n0.792834 0.910403 0.111920 S\n0.792148 0.090226 0.614290 S\n0.910403 0.207166 0.111920 S\n0.909774 0.792148 0.614290 S\n0.090226 0.207852 0.614290 S\n0.089597 0.792834 0.111920 S\n0.000000 0.500000 0.504884 S\n0.000000 0.500000 0.001522 S\n0.500000 0.000000 0.001522 S\n0.500000 0.000000 0.504884 S\n",
"nsites": 31,
"nelements": 2,
"elements": [
"U",
"S"
],
"chemical_system": "S-U",
"density": 8.232764812965184,
"density_atomic": 0.04715107478217453,
"volume": 657.4611531807448,
"volume_molar": 12.772011640923763,
"formula_full": "U11 S20",
"formula_reduced": "U11S20",
"formula_anonymous": "A11B20",
"energy": -257.57551144,
"energy_per_atom": -8.308887465806452,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -247.51551144,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9703729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.595000Z",
"spacegroup": 75
},
{
"id": "mp-17043",
"created_at": "2022-09-04T14:44:17.077577Z",
"structure_string": "Tm8 Zn4 S16\n1.0\n6.293192 0.000000 0.000000\n0.000000 7.794250 0.000000\n0.000000 0.000000 13.395121\nTm Zn S\n8 4 16\ndirect\n0.502953 0.750000 0.765115 Tm\n0.002953 0.250000 0.734885 Tm\n0.497047 0.250000 0.234885 Tm\n0.997047 0.750000 0.265115 Tm\n0.500000 0.500000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.000000 0.500000 Tm\n0.000000 0.000000 0.000000 Tm\n0.088585 0.750000 0.591575 Zn\n0.588585 0.250000 0.908425 Zn\n0.911415 0.250000 0.408425 Zn\n0.411415 0.750000 0.091575 Zn\n0.242475 0.511608 0.168330 S\n0.742475 0.488392 0.331670 S\n0.757525 0.011608 0.831670 S\n0.257525 0.988392 0.668330 S\n0.757525 0.488392 0.831670 S\n0.257525 0.511608 0.668330 S\n0.242475 0.988392 0.168330 S\n0.742475 0.011608 0.331670 S\n0.254764 0.750000 0.929011 S\n0.754764 0.250000 0.570989 S\n0.745236 0.250000 0.070989 S\n0.245236 0.750000 0.429011 S\n0.777240 0.750000 0.090321 S\n0.277240 0.250000 0.409679 S\n0.222760 0.250000 0.909679 S\n0.722760 0.750000 0.590321 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Tm",
"Zn",
"S"
],
"chemical_system": "S-Tm-Zn",
"density": 5.373422361561581,
"density_atomic": 0.04261535168080311,
"volume": 657.0402189737913,
"volume_molar": 14.131388155862123,
"formula_full": "Tm8 Zn4 S16",
"formula_reduced": "Tm2ZnS4",
"formula_anonymous": "AB2C4",
"energy": -162.63539201,
"energy_per_atom": -5.8084068575000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -154.58739201,
"band_gap": 2.3802000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0044898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:29.540000Z",
"spacegroup": 62
},
{
"id": "mp-1192415",
"created_at": "2022-09-04T14:39:41.358948Z",
"structure_string": "Yb4 Tm8 S16\n1.0\n3.838580 0.000000 0.000000\n0.000000 12.816304 0.000000\n0.000000 0.000000 13.012143\nYb Tm S\n4 8 16\ndirect\n0.250000 0.368609 0.583687 Yb\n0.250000 0.868609 0.916313 Yb\n0.750000 0.631391 0.416313 Yb\n0.750000 0.131391 0.083687 Yb\n0.250000 0.107353 0.416699 Tm\n0.250000 0.607353 0.083301 Tm\n0.750000 0.892647 0.583301 Tm\n0.750000 0.392647 0.916699 Tm\n0.250000 0.146842 0.797495 Tm\n0.250000 0.646842 0.702505 Tm\n0.750000 0.853158 0.202505 Tm\n0.750000 0.353158 0.297495 Tm\n0.250000 0.216668 0.237051 S\n0.250000 0.716668 0.262949 S\n0.750000 0.783332 0.762949 S\n0.750000 0.283332 0.737051 S\n0.250000 0.257559 0.974128 S\n0.250000 0.757559 0.525872 S\n0.750000 0.742441 0.025872 S\n0.750000 0.242441 0.474128 S\n0.250000 0.469787 0.382756 S\n0.250000 0.969787 0.117244 S\n0.750000 0.530213 0.617244 S\n0.750000 0.030213 0.882756 S\n0.250000 0.033724 0.618061 S\n0.250000 0.533724 0.881939 S\n0.750000 0.966276 0.381939 S\n0.750000 0.466276 0.118061 S\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Yb",
"Tm",
"S"
],
"chemical_system": "S-Tm-Yb",
"density": 6.631964215388252,
"density_atomic": 0.043739700756659824,
"volume": 640.1506986930336,
"volume_molar": 13.76813433979213,
"formula_full": "Yb4 Tm8 S16",
"formula_reduced": "Yb(TmS2)2",
"formula_anonymous": "AB2C4",
"energy": -175.97283542,
"energy_per_atom": -6.284744122142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -167.92483542,
"band_gap": 1.4918000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.003423,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.021000Z",
"spacegroup": 62
},
{
"id": "mp-1215472",
"created_at": "2022-09-04T14:46:25.578609Z",
"structure_string": "Yb1 Tm1 S2\n1.0\n6.543796 -1.940777 0.000000\n6.543796 1.940777 0.000000\n5.968195 0.000000 3.311877\nYb Tm S\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Tm\n0.247545 0.247545 0.247545 S\n0.752455 0.752455 0.752455 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Tm",
"S"
],
"chemical_system": "S-Tm-Yb",
"density": 8.016356186702751,
"density_atomic": 0.047549987581073185,
"volume": 84.12199883711772,
"volume_molar": 12.66486295024198,
"formula_full": "Yb1 Tm1 S2",
"formula_reduced": "YbTmS2",
"formula_anonymous": "ABC2",
"energy": -23.67514029,
"energy_per_atom": -5.9187850725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -22.66914029,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.014742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:36.866000Z",
"spacegroup": 166
},
{
"id": "mp-1216697",
"created_at": "2022-09-04T14:47:15.299606Z",
"structure_string": "Tm4 U1 S7\n1.0\n1.871085 6.348997 0.000000\n-1.871085 6.348997 0.000000\n0.000000 2.954842 11.180966\nTm U S\n4 1 7\ndirect\n0.699614 0.699614 0.187352 Tm\n0.301770 0.301770 0.811598 Tm\n0.117919 0.117919 0.577479 Tm\n0.999836 0.999836 0.997401 Tm\n0.884282 0.884282 0.423921 U\n0.739026 0.739026 0.653793 S\n0.253819 0.253819 0.348445 S\n0.041066 0.041066 0.212127 S\n0.959501 0.959501 0.784454 S\n0.502364 0.502364 0.503399 S\n0.341420 0.341420 0.050396 S\n0.659383 0.659383 0.949636 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"U",
"S"
],
"chemical_system": "S-Tm-U",
"density": 7.114880899714795,
"density_atomic": 0.04517241241668618,
"volume": 265.6488630562342,
"volume_molar": 13.331457050488384,
"formula_full": "Tm4 U1 S7",
"formula_reduced": "Tm4US7",
"formula_anonymous": "AB4C7",
"energy": -83.77061612,
"energy_per_atom": -6.980884676666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.24961612,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.3358044,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.713000Z",
"spacegroup": 8
},
{
"id": "mp-974",
"created_at": "2022-09-04T14:47:28.755668Z",
"structure_string": "Tm8 S12\n1.0\n3.810516 0.000000 0.000000\n0.000000 10.388962 0.000000\n0.000000 0.000000 10.505311\nTm S\n8 12\ndirect\n0.250000 0.996135 0.807745 Tm\n0.750000 0.687252 0.010973 Tm\n0.250000 0.312748 0.989027 Tm\n0.750000 0.812748 0.510973 Tm\n0.750000 0.496135 0.692255 Tm\n0.750000 0.003865 0.192255 Tm\n0.250000 0.187252 0.489027 Tm\n0.250000 0.503865 0.307745 Tm\n0.750000 0.444750 0.118594 S\n0.250000 0.944750 0.381406 S\n0.750000 0.055250 0.618594 S\n0.250000 0.555250 0.881406 S\n0.750000 0.805321 0.773603 S\n0.750000 0.373528 0.454133 S\n0.250000 0.626472 0.545867 S\n0.250000 0.194679 0.226397 S\n0.250000 0.305321 0.726397 S\n0.250000 0.873528 0.045867 S\n0.750000 0.694679 0.273603 S\n0.750000 0.126472 0.954133 S\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.932620317506858,
"density_atomic": 0.048091146913612104,
"volume": 415.87696038788044,
"volume_molar": 12.522347971483802,
"formula_full": "Tm8 S12",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy": -132.33926157,
"energy_per_atom": -6.6169630784999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.30326157,
"band_gap": 0.6559999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004406,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:14.344000Z",
"spacegroup": 62
},
{
"id": "mp-1102847",
"created_at": "2022-09-04T14:40:54.616094Z",
"structure_string": "Tm5 S7\n1.0\n1.872187 6.313161 0.000000\n-1.872187 6.313161 0.000000\n0.000000 2.862968 11.105692\nTm S\n5 7\ndirect\n0.000000 0.000000 0.000000 Tm\n0.112066 0.112066 0.578471 Tm\n0.887934 0.887934 0.421529 Tm\n0.300149 0.300149 0.813171 Tm\n0.699851 0.699851 0.186829 Tm\n0.500000 0.500000 0.500000 S\n0.659096 0.659096 0.949260 S\n0.340904 0.340904 0.050740 S\n0.958500 0.958500 0.784999 S\n0.041500 0.041500 0.215001 S\n0.259095 0.259095 0.352901 S\n0.740905 0.740905 0.647099 S\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.762484743478794,
"density_atomic": 0.04570982255271623,
"volume": 262.5256308129536,
"volume_molar": 13.174719182194996,
"formula_full": "Tm5 S7",
"formula_reduced": "Tm5S7",
"formula_anonymous": "A5B7",
"energy": -79.45336869,
"energy_per_atom": -6.621114057500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.93236869,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0087004,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.013000Z",
"spacegroup": 12
},
{
"id": "mp-32933",
"created_at": "2022-09-04T14:46:00.848015Z",
"structure_string": "Tm16 S24\n1.0\n-4.112992 4.112992 12.304529\n4.112992 -4.112992 12.304529\n4.112992 4.112992 -12.304529\nTm S\n16 24\ndirect\n0.850820 0.950847 0.378653 Tm\n0.572194 0.472168 0.621347 Tm\n0.164838 0.164838 0.000000 Tm\n0.875000 0.508037 0.133037 Tm\n0.585162 0.085162 0.500000 Tm\n0.177806 0.299153 0.399973 Tm\n0.375000 0.741963 0.866963 Tm\n0.899180 0.777832 0.600027 Tm\n0.222168 0.822194 0.121347 Tm\n0.491963 0.625000 0.366963 Tm\n0.914838 0.414838 0.500000 Tm\n0.700847 0.100820 0.878653 Tm\n0.258037 0.125000 0.633037 Tm\n0.835162 0.835162 0.000000 Tm\n0.527832 0.149180 0.100027 Tm\n0.049153 0.427806 0.899973 Tm\n0.074266 0.828057 0.615249 S\n0.866386 0.248598 0.745606 S\n0.883614 0.129220 0.882212 S\n0.502992 0.120780 0.254394 S\n0.247008 0.001402 0.117788 S\n0.675734 0.790983 0.253791 S\n0.212808 0.459017 0.384751 S\n0.537192 0.421943 0.746209 S\n0.403806 0.158143 0.597257 S\n0.193452 0.596194 0.754337 S\n0.841857 0.439115 0.245663 S\n0.209017 0.462808 0.884751 S\n0.578057 0.324266 0.115249 S\n0.998598 0.116386 0.245606 S\n0.560885 0.806548 0.402743 S\n0.870780 0.752992 0.754394 S\n0.751402 0.497008 0.617788 S\n0.540983 0.925734 0.753791 S\n0.171943 0.787192 0.246209 S\n0.556548 0.810885 0.902743 S\n0.908143 0.653806 0.097257 S\n0.346194 0.443452 0.254337 S\n0.879220 0.133614 0.382212 S\n0.189115 0.091857 0.745663 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.925506756355403,
"density_atomic": 0.04804180059162333,
"volume": 832.6082600445764,
"volume_molar": 12.535210349817808,
"formula_full": "Tm16 S24",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy": -263.48221866,
"energy_per_atom": -6.5870554665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -251.41021866,
"band_gap": 2.0032000000000005,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042412,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:16.617000Z",
"spacegroup": 122
},
{
"id": "mp-18529",
"created_at": "2022-09-04T14:46:21.060220Z",
"structure_string": "Tm16 S24\n1.0\n-6.272825 6.272825 6.272825\n6.272825 -6.272825 6.272825\n6.272825 6.272825 -6.272825\nTm S\n16 24\ndirect\n0.250000 0.201695 0.951695 Tm\n0.298305 0.548305 0.750000 Tm\n0.951695 0.250000 0.201695 Tm\n0.548305 0.750000 0.298305 Tm\n0.201695 0.951695 0.250000 Tm\n0.750000 0.298305 0.548305 Tm\n0.750000 0.798305 0.048305 Tm\n0.701695 0.451695 0.250000 Tm\n0.048305 0.750000 0.798305 Tm\n0.451695 0.250000 0.701695 Tm\n0.798305 0.048305 0.750000 Tm\n0.250000 0.701695 0.451695 Tm\n0.500000 0.000000 0.000000 Tm\n0.000000 0.000000 0.500000 Tm\n0.000000 0.500000 0.000000 Tm\n0.500000 0.500000 0.500000 Tm\n0.277236 0.009931 0.053982 S\n0.044051 0.490069 0.767305 S\n0.222764 0.276745 0.732695 S\n0.223255 0.446018 0.455949 S\n0.446018 0.455949 0.223255 S\n0.053982 0.277236 0.009931 S\n0.490069 0.767305 0.044051 S\n0.732695 0.222764 0.276745 S\n0.009931 0.053982 0.277236 S\n0.767305 0.044051 0.490069 S\n0.276745 0.732695 0.222764 S\n0.455949 0.223255 0.446018 S\n0.722764 0.990069 0.946018 S\n0.955949 0.509931 0.232695 S\n0.777236 0.723255 0.267305 S\n0.776745 0.553982 0.544051 S\n0.544051 0.776745 0.553982 S\n0.723255 0.267305 0.777236 S\n0.232695 0.955949 0.509931 S\n0.990069 0.946018 0.722764 S\n0.267305 0.777236 0.723255 S\n0.509931 0.232695 0.955949 S\n0.946018 0.722764 0.990069 S\n0.553982 0.544051 0.776745 S\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 5.840402334854323,
"density_atomic": 0.040514500124981714,
"volume": 987.3008398624061,
"volume_molar": 14.86416157529407,
"formula_full": "Tm16 S24",
"formula_reduced": "Tm2S3",
"formula_anonymous": "A2B3",
"energy": -266.00918941,
"energy_per_atom": -6.650229735249999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.93718941,
"band_gap": 2.2889,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0027155,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:29.018000Z",
"spacegroup": 206
},
{
"id": "mp-1204382",
"created_at": "2022-09-04T14:47:32.013550Z",
"structure_string": "Tm20 S38\n1.0\n8.538601 0.000000 0.000000\n0.000000 8.538601 0.000000\n0.000000 0.000000 15.609595\nTm S\n20 38\ndirect\n0.500000 0.000000 0.134348 Tm\n0.500000 0.000000 0.634348 Tm\n0.000000 0.500000 0.365652 Tm\n0.000000 0.500000 0.865652 Tm\n0.303948 0.395036 0.145525 Tm\n0.696052 0.604964 0.145525 Tm\n0.895036 0.196052 0.645525 Tm\n0.104964 0.803948 0.645525 Tm\n0.196052 0.104964 0.354475 Tm\n0.803948 0.895036 0.354475 Tm\n0.604964 0.303948 0.854475 Tm\n0.395036 0.696052 0.854475 Tm\n0.098804 0.790718 0.128435 Tm\n0.901196 0.209282 0.128435 Tm\n0.290718 0.401196 0.628435 Tm\n0.709282 0.598804 0.628435 Tm\n0.401196 0.709282 0.371565 Tm\n0.598804 0.290718 0.371565 Tm\n0.209282 0.098804 0.871565 Tm\n0.790718 0.901196 0.871565 Tm\n0.319594 0.866901 0.000387 S\n0.680406 0.133099 0.000387 S\n0.366901 0.180406 0.500387 S\n0.633099 0.819594 0.500387 S\n0.180406 0.633099 0.499613 S\n0.819594 0.366901 0.499613 S\n0.133099 0.319594 0.999613 S\n0.866901 0.680406 0.999613 S\n0.558734 0.778361 0.000269 S\n0.441266 0.221639 0.000269 S\n0.278361 0.941266 0.500269 S\n0.721639 0.058734 0.500269 S\n0.941266 0.721639 0.499731 S\n0.058734 0.278361 0.499731 S\n0.221639 0.558734 0.999731 S\n0.778361 0.441266 0.999731 S\n0.600936 0.303470 0.188546 S\n0.399064 0.696530 0.188546 S\n0.803470 0.899064 0.688546 S\n0.196530 0.100936 0.688546 S\n0.899064 0.196530 0.311454 S\n0.100936 0.803470 0.311454 S\n0.696530 0.600936 0.811454 S\n0.303470 0.399064 0.811454 S\n0.798711 0.901587 0.178456 S\n0.201289 0.098413 0.178456 S\n0.401587 0.701289 0.678456 S\n0.598413 0.298711 0.678456 S\n0.701289 0.598413 0.321544 S\n0.298711 0.401587 0.321544 S\n0.098413 0.798711 0.821544 S\n0.901587 0.201289 0.821544 S\n0.000000 0.500000 0.185364 S\n0.000000 0.500000 0.685364 S\n0.500000 0.000000 0.314636 S\n0.500000 0.000000 0.814636 S\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.500000 S\n",
"nsites": 58,
"nelements": 2,
"elements": [
"Tm",
"S"
],
"chemical_system": "S-Tm",
"density": 6.707691707946574,
"density_atomic": 0.05096393094506422,
"volume": 1138.0597792293574,
"volume_molar": 11.816476178989165,
"formula_full": "Tm20 S38",
"formula_reduced": "Tm10S19",
"formula_anonymous": "A10B19",
"energy": -367.54821905,
"energy_per_atom": -6.337038259482759,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -348.43421905,
"band_gap": 0.5289000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0965914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:10.616000Z",
"spacegroup": 86
}
]
}