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=energy_per_atom&page=10183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_per_atom&page=10181",
"results": [
{
"id": "mp-21964",
"created_at": "2022-09-04T14:43:55.838350Z",
"structure_string": "Tl4 Cu28 S16\n1.0\n10.217473 0.000000 0.000000\n0.000000 10.217473 0.000000\n0.000000 0.000000 7.578180\nTl Cu S\n4 28 16\ndirect\n0.000000 0.500000 0.378198 Tl\n0.500000 0.000000 0.621802 Tl\n0.000000 0.500000 0.883341 Tl\n0.500000 0.000000 0.116659 Tl\n0.750000 0.250000 0.000000 Cu\n0.750000 0.750000 0.000000 Cu\n0.250000 0.250000 0.000000 Cu\n0.250000 0.750000 0.000000 Cu\n0.697369 0.726475 0.344743 Cu\n0.226475 0.802631 0.344743 Cu\n0.773525 0.197369 0.344743 Cu\n0.302631 0.273525 0.344743 Cu\n0.802631 0.773525 0.655257 Cu\n0.273525 0.697369 0.655257 Cu\n0.726475 0.302631 0.655257 Cu\n0.197369 0.226475 0.655257 Cu\n0.132462 0.978674 0.119416 Cu\n0.478674 0.367538 0.119416 Cu\n0.521326 0.632462 0.119416 Cu\n0.867538 0.021326 0.119416 Cu\n0.367538 0.521326 0.880584 Cu\n0.021326 0.132462 0.880584 Cu\n0.978674 0.867538 0.880584 Cu\n0.632462 0.478674 0.880584 Cu\n0.359936 0.532463 0.387065 Cu\n0.032463 0.140064 0.387065 Cu\n0.967537 0.859936 0.387065 Cu\n0.640064 0.467537 0.387065 Cu\n0.140064 0.967537 0.612935 Cu\n0.467537 0.359936 0.612935 Cu\n0.532463 0.640064 0.612935 Cu\n0.859936 0.032463 0.612935 Cu\n0.939898 0.239280 0.133231 S\n0.739280 0.560102 0.133231 S\n0.260720 0.439898 0.133231 S\n0.060102 0.760720 0.133231 S\n0.560102 0.260720 0.866769 S\n0.760720 0.939898 0.866769 S\n0.239280 0.060102 0.866769 S\n0.439898 0.739280 0.866769 S\n0.561861 0.259698 0.368894 S\n0.759698 0.938139 0.368894 S\n0.240302 0.061861 0.368894 S\n0.438139 0.740302 0.368894 S\n0.938139 0.240302 0.631106 S\n0.740302 0.561861 0.631106 S\n0.259698 0.438139 0.631106 S\n0.061861 0.759698 0.631106 S\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"S"
],
"chemical_system": "Cu-S-Tl",
"density": 6.527369371606689,
"density_atomic": 0.060672141373119784,
"volume": 791.1373970602255,
"volume_molar": 9.925709928326432,
"formula_full": "Tl4 Cu28 S16",
"formula_reduced": "TlCu7S4",
"formula_anonymous": "AB4C7",
"energy": -206.18743099,
"energy_per_atom": -4.295571478958333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.13943099,
"band_gap": 0.3106999999999997,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000338,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:11.763000Z",
"spacegroup": 85
},
{
"id": "mp-1213847",
"created_at": "2022-09-04T14:41:03.512831Z",
"structure_string": "Ce2 Zn6 P6\n1.0\n2.023538 -3.504870 0.000000\n2.023538 3.504870 0.000000\n0.000000 0.000000 19.923087\nCe Zn P\n2 6 6\ndirect\n0.000000 0.000000 0.000000 Ce\n0.000000 0.000000 0.500000 Ce\n0.333333 0.666667 0.750000 Zn\n0.666667 0.333333 0.250000 Zn\n0.333333 0.666667 0.128789 Zn\n0.666667 0.333333 0.871211 Zn\n0.666667 0.333333 0.628789 Zn\n0.333333 0.666667 0.371211 Zn\n0.333333 0.666667 0.586308 P\n0.666667 0.333333 0.413692 P\n0.666667 0.333333 0.086308 P\n0.333333 0.666667 0.913692 P\n0.333333 0.666667 0.250000 P\n0.666667 0.333333 0.750000 P\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ce",
"Zn",
"P"
],
"chemical_system": "Ce-P-Zn",
"density": 5.044683743070566,
"density_atomic": 0.04954024272279492,
"volume": 282.59853465671836,
"volume_molar": 12.156058244803544,
"formula_full": "Ce2 Zn6 P6",
"formula_reduced": "Ce(ZnP)3",
"formula_anonymous": "AB3C3",
"energy": -60.134905970000005,
"energy_per_atom": -4.295350426428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.134905970000005,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.009469,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.938000Z",
"spacegroup": 194
},
{
"id": "mp-1223670",
"created_at": "2022-09-04T14:48:07.947972Z",
"structure_string": "La14 Au51\n1.0\n6.545351 -11.336880 0.000000\n6.545351 11.336880 0.000000\n0.000000 0.000000 9.561317\nLa Au\n14 51\ndirect\n0.466997 0.327047 0.500000 La\n0.860050 0.533003 0.500000 La\n0.672953 0.139950 0.500000 La\n0.532468 0.672905 0.500000 La\n0.140437 0.467532 0.500000 La\n0.327095 0.859563 0.500000 La\n0.113691 0.727008 0.000000 La\n0.613317 0.886309 0.000000 La\n0.272992 0.386683 0.000000 La\n0.883688 0.279681 0.000000 La\n0.395994 0.116312 0.000000 La\n0.720319 0.604006 0.000000 La\n0.000000 0.000000 0.699258 La\n0.000000 0.000000 0.300742 La\n0.493819 0.378426 0.847627 Au\n0.884607 0.506181 0.847627 Au\n0.621574 0.115393 0.847627 Au\n0.504756 0.620907 0.848575 Au\n0.116152 0.495244 0.848575 Au\n0.379093 0.883848 0.848575 Au\n0.504756 0.620907 0.151425 Au\n0.116152 0.495244 0.151425 Au\n0.379093 0.883848 0.151425 Au\n0.493819 0.378426 0.152373 Au\n0.884607 0.506181 0.152373 Au\n0.621574 0.115393 0.152373 Au\n0.666667 0.333333 0.000000 Au\n0.333333 0.666667 0.000000 Au\n0.105721 0.666010 0.668176 Au\n0.560289 0.894279 0.668176 Au\n0.333990 0.439711 0.668176 Au\n0.894121 0.334504 0.667474 Au\n0.440383 0.105879 0.667474 Au\n0.665496 0.559617 0.667474 Au\n0.894121 0.334504 0.332526 Au\n0.440383 0.105879 0.332526 Au\n0.665496 0.559617 0.332526 Au\n0.105721 0.666010 0.331824 Au\n0.560289 0.894279 0.331824 Au\n0.333990 0.439711 0.331824 Au\n0.193407 0.925115 0.763222 Au\n0.731708 0.806593 0.763222 Au\n0.074885 0.268292 0.763222 Au\n0.806522 0.073211 0.765709 Au\n0.266689 0.193478 0.765709 Au\n0.926789 0.733311 0.765709 Au\n0.806522 0.073211 0.234291 Au\n0.266689 0.193478 0.234291 Au\n0.926789 0.733311 0.234291 Au\n0.193407 0.925115 0.236778 Au\n0.731708 0.806593 0.236778 Au\n0.074885 0.268292 0.236778 Au\n0.666667 0.333333 0.699891 Au\n0.333333 0.666667 0.699729 Au\n0.333333 0.666667 0.300271 Au\n0.666667 0.333333 0.300109 Au\n0.066341 0.826655 0.500000 Au\n0.760314 0.933659 0.500000 Au\n0.173345 0.239686 0.500000 Au\n0.933317 0.173657 0.500000 Au\n0.240340 0.066683 0.500000 Au\n0.826343 0.759660 0.500000 Au\n0.134331 0.021037 0.000000 Au\n0.886705 0.865669 0.000000 Au\n0.978963 0.113295 0.000000 Au\n",
"nsites": 65,
"nelements": 2,
"elements": [
"La",
"Au"
],
"chemical_system": "Au-La",
"density": 14.03114292039231,
"density_atomic": 0.045807770322194186,
"volume": 1418.9732340783032,
"volume_molar": 13.146548538910727,
"formula_full": "La14 Au51",
"formula_reduced": "La14Au51",
"formula_anonymous": "A14B51",
"energy": -279.19239788,
"energy_per_atom": -4.295267659692308,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -279.19239788,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1372911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:28.368000Z",
"spacegroup": 174
},
{
"id": "mp-1235373",
"created_at": "2022-09-04T14:46:11.286696Z",
"structure_string": "Li1 Bi2 I2 O2\n1.0\n4.223789 0.000000 0.000000\n0.000000 4.549434 0.000000\n0.000000 0.000000 10.088871\nLi Bi I O\n1 2 2 2\ndirect\n0.250000 0.750000 0.223716 Li\n0.750000 0.750000 0.872287 Bi\n0.250000 0.250000 0.067074 Bi\n0.250000 0.250000 0.702246 I\n0.750000 0.750000 0.356939 I\n0.750000 0.250000 0.975087 O\n0.250000 0.750000 0.002652 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Li",
"Bi",
"I",
"O"
],
"chemical_system": "Bi-I-Li-O",
"density": 6.087501619397738,
"density_atomic": 0.03610737256880916,
"volume": 193.86622459610507,
"volume_molar": 16.678424187535985,
"formula_full": "Li1 Bi2 I2 O2",
"formula_reduced": "LiBi2(IO)2",
"formula_anonymous": "AB2C2D2",
"energy": -30.066552280000003,
"energy_per_atom": -4.2952217542857145,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.93455228,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000108,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:17.959000Z",
"spacegroup": 25
},
{
"id": "mp-1025338",
"created_at": "2022-09-04T14:41:02.331775Z",
"structure_string": "Tl2 Cu1 F4\n1.0\n-2.101226 2.101226 6.917909\n2.101226 -2.101226 6.917909\n2.101226 2.101226 -6.917909\nTl Cu F\n2 1 4\ndirect\n0.644975 0.644975 0.000000 Tl\n0.355025 0.355025 0.000000 Tl\n0.000000 0.000000 0.000000 Cu\n0.858232 0.858232 0.000000 F\n0.141768 0.141768 0.000000 F\n0.500000 0.000000 0.500000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Tl",
"Cu",
"F"
],
"chemical_system": "Cu-F-Tl",
"density": 7.452326881208904,
"density_atomic": 0.05729512506916596,
"volume": 122.17444314066314,
"volume_molar": 10.510738483824142,
"formula_full": "Tl2 Cu1 F4",
"formula_reduced": "Tl2CuF4",
"formula_anonymous": "AB2C4",
"energy": -30.066069440000003,
"energy_per_atom": -4.2951527771428575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.21806944,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9972687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.862000Z",
"spacegroup": 139
},
{
"id": "mp-23164",
"created_at": "2022-09-04T14:44:18.907178Z",
"structure_string": "Bi8 Se12\n1.0\n4.160115 0.000000 0.000000\n0.000000 11.622269 0.000000\n0.000000 0.000000 12.535619\nBi Se\n8 12\ndirect\n0.250000 0.961915 0.851292 Bi\n0.750000 0.038085 0.148708 Bi\n0.750000 0.461915 0.648708 Bi\n0.250000 0.538085 0.351292 Bi\n0.250000 0.169553 0.521691 Bi\n0.750000 0.830447 0.478309 Bi\n0.750000 0.669553 0.978309 Bi\n0.250000 0.330447 0.021691 Bi\n0.250000 0.305095 0.711952 Se\n0.750000 0.694905 0.288048 Se\n0.750000 0.805095 0.788048 Se\n0.250000 0.194905 0.211952 Se\n0.250000 0.951593 0.373979 Se\n0.750000 0.048407 0.626021 Se\n0.750000 0.451593 0.126021 Se\n0.250000 0.548407 0.873979 Se\n0.250000 0.864794 0.051078 Se\n0.750000 0.135206 0.948922 Se\n0.750000 0.364794 0.448922 Se\n0.250000 0.635206 0.551078 Se\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Bi",
"Se"
],
"chemical_system": "Bi-Se",
"density": 7.176336190572356,
"density_atomic": 0.032998025394602594,
"volume": 606.0968727926172,
"volume_molar": 18.250003410764773,
"formula_full": "Bi8 Se12",
"formula_reduced": "Bi2Se3",
"formula_anonymous": "A2B3",
"energy": -85.90152151,
"energy_per_atom": -4.2950760755,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -80.23752151,
"band_gap": 0.9577999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.638000Z",
"spacegroup": 62
},
{
"id": "mp-1112220",
"created_at": "2022-09-04T14:46:17.476284Z",
"structure_string": "K2 Pr1 Cu1 Cl6\n1.0\n0.000000 5.284084 5.284084\n5.284084 0.000000 5.284084\n5.284084 5.284084 0.000000\nK Pr Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Cu\n0.240505 0.240505 0.759495 Cl\n0.240505 0.759495 0.759495 Cl\n0.759495 0.759495 0.240505 Cl\n0.240505 0.759495 0.240505 Cl\n0.759495 0.240505 0.759495 Cl\n0.759495 0.240505 0.240505 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Pr",
"Cu",
"Cl"
],
"chemical_system": "Cl-Cu-K-Pr",
"density": 2.787649263065058,
"density_atomic": 0.0338891647930393,
"volume": 295.07956484232864,
"volume_molar": 17.7701067488005,
"formula_full": "K2 Pr1 Cu1 Cl6",
"formula_reduced": "K2PrCuCl6",
"formula_anonymous": "ABC2D6",
"energy": -42.95014994,
"energy_per_atom": -4.295014994000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.26614994,
"band_gap": 2.2912,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025209,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.481000Z",
"spacegroup": 225
},
{
"id": "mp-1008610",
"created_at": "2022-09-04T14:41:55.382576Z",
"structure_string": "Au1 N1\n1.0\n0.000000 2.334904 2.334904\n2.334904 0.000000 2.334904\n2.334904 2.334904 0.000000\nAu N\n1 1\ndirect\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Au",
"N"
],
"chemical_system": "Au-N",
"density": 13.760665771601042,
"density_atomic": 0.07855845117187157,
"volume": 25.458750397514386,
"volume_molar": 7.66580892337688,
"formula_full": "Au1 N1",
"formula_reduced": "AuN",
"formula_anonymous": "AB",
"energy": -8.589862140000001,
"energy_per_atom": -4.2949310700000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.22886214,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.796000Z",
"spacegroup": 225
},
{
"id": "mp-650",
"created_at": "2022-09-04T14:47:20.269979Z",
"structure_string": "Be5 Pd1\n1.0\n0.000000 2.996315 2.996315\n2.996315 0.000000 2.996315\n2.996315 2.996315 0.000000\nBe Pd\n5 1\ndirect\n0.250000 0.250000 0.250000 Be\n0.624829 0.624829 0.624829 Be\n0.125513 0.624829 0.624829 Be\n0.624829 0.125513 0.624829 Be\n0.624829 0.624829 0.125513 Be\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Be",
"Pd"
],
"chemical_system": "Be-Pd",
"density": 4.675355101854835,
"density_atomic": 0.11152156348711113,
"volume": 53.801254325971115,
"volume_molar": 5.399978776925949,
"formula_full": "Be5 Pd1",
"formula_reduced": "Be5Pd",
"formula_anonymous": "AB5",
"energy": -25.76899779,
"energy_per_atom": -4.294832965,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.76899779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008144,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:05.956000Z",
"spacegroup": 216
},
{
"id": "mp-1211642",
"created_at": "2022-09-04T14:41:17.733375Z",
"structure_string": "K4 Sm8 Br20\n1.0\n7.524173 0.000000 0.000000\n0.000000 9.143163 0.000000\n0.000000 0.017709 14.057614\nK Sm Br\n4 8 20\ndirect\n0.058864 0.497819 0.339311 K\n0.941136 0.502181 0.660689 K\n0.558864 0.502181 0.160689 K\n0.441136 0.497819 0.839311 K\n0.109675 0.991558 0.344357 Sm\n0.890325 0.008442 0.655643 Sm\n0.609675 0.008442 0.155643 Sm\n0.390325 0.991558 0.844357 Sm\n0.032173 0.199715 0.998803 Sm\n0.967827 0.800285 0.001197 Sm\n0.532173 0.800285 0.501197 Sm\n0.467827 0.199715 0.498803 Sm\n0.176117 0.528972 0.073825 Br\n0.823883 0.471028 0.926175 Br\n0.676117 0.471028 0.426175 Br\n0.323883 0.528972 0.573825 Br\n0.855811 0.250772 0.185121 Br\n0.144189 0.749228 0.814879 Br\n0.355811 0.749228 0.314879 Br\n0.644189 0.250772 0.685121 Br\n0.340488 0.240189 0.293697 Br\n0.659512 0.759811 0.706303 Br\n0.840488 0.759811 0.206303 Br\n0.159512 0.240189 0.793697 Br\n0.451983 0.208456 0.000228 Br\n0.548017 0.791544 0.999772 Br\n0.951983 0.791544 0.499772 Br\n0.048017 0.208456 0.500228 Br\n0.693763 0.025120 0.365962 Br\n0.306237 0.974880 0.634038 Br\n0.193763 0.974880 0.134038 Br\n0.806237 0.025120 0.865962 Br\n",
"nsites": 32,
"nelements": 3,
"elements": [
"K",
"Sm",
"Br"
],
"chemical_system": "Br-K-Sm",
"density": 5.077915206000164,
"density_atomic": 0.0330889609245945,
"volume": 967.0899026694702,
"volume_molar": 18.199848504532028,
"formula_full": "K4 Sm8 Br20",
"formula_reduced": "KSm2Br5",
"formula_anonymous": "AB2C5",
"energy": -137.43197234,
"energy_per_atom": -4.294749135625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -126.75197234,
"band_gap": 0.4477000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0161731,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:13.535000Z",
"spacegroup": 14
},
{
"id": "mp-734086",
"created_at": "2022-09-04T14:47:28.667994Z",
"structure_string": "K4 Ir4 Br20 N4 O8\n1.0\n6.572123 0.000000 0.000000\n0.000000 7.638334 0.000000\n0.000000 0.000000 23.998079\nK Ir Br N O\n4 4 20 4 8\ndirect\n0.989992 0.750000 0.326595 K\n0.510008 0.750000 0.826595 K\n0.010008 0.250000 0.673405 K\n0.489992 0.250000 0.173405 K\n0.861213 0.750000 0.125687 Ir\n0.638787 0.750000 0.625687 Ir\n0.138787 0.250000 0.874313 Ir\n0.361213 0.250000 0.374313 Ir\n0.978296 0.515524 0.193607 Br\n0.521704 0.984476 0.693607 Br\n0.021704 0.015524 0.806393 Br\n0.478296 0.484476 0.306393 Br\n0.021704 0.484476 0.806393 Br\n0.478296 0.015524 0.306393 Br\n0.978296 0.984476 0.193607 Br\n0.521704 0.515524 0.693607 Br\n0.718863 0.514624 0.062562 Br\n0.781137 0.985376 0.562562 Br\n0.281137 0.014624 0.937438 Br\n0.218863 0.485376 0.437438 Br\n0.281137 0.485376 0.937438 Br\n0.218863 0.014624 0.437438 Br\n0.718863 0.985376 0.062562 Br\n0.781137 0.514624 0.562562 Br\n0.531024 0.750000 0.174464 Br\n0.968976 0.750000 0.674464 Br\n0.468976 0.250000 0.825536 Br\n0.031024 0.250000 0.325536 Br\n0.089475 0.750000 0.085750 N\n0.410525 0.750000 0.585750 N\n0.910525 0.250000 0.914250 N\n0.589475 0.250000 0.414250 N\n0.225850 0.750000 0.055559 O\n0.274150 0.750000 0.555559 O\n0.774150 0.250000 0.944441 O\n0.725850 0.250000 0.444441 O\n0.724790 0.750000 0.420609 O\n0.775210 0.750000 0.920609 O\n0.275210 0.250000 0.579391 O\n0.224789 0.250000 0.079391 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"K",
"Ir",
"Br",
"N",
"O"
],
"chemical_system": "Br-Ir-K-N-O",
"density": 3.7317695152598143,
"density_atomic": 0.03320314217543895,
"volume": 1204.7052591784166,
"volume_molar": 18.137261612711768,
"formula_full": "K4 Ir4 Br20 N4 O8",
"formula_reduced": "KIrBr5NO2",
"formula_anonymous": "ABCD2E5",
"energy": -171.78405513,
"energy_per_atom": -4.29460137825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.60805513,
"band_gap": 0.2711,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9999558,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.039000Z",
"spacegroup": 62
},
{
"id": "mp-1197293",
"created_at": "2022-09-04T14:45:55.122367Z",
"structure_string": "Sr4 Hg4 I16 O32\n1.0\n11.575392 0.000000 0.000000\n0.000000 6.939490 0.000000\n0.000000 0.000000 14.985134\nSr Hg I O\n4 4 16 32\ndirect\n0.761682 0.250000 0.066076 Sr\n0.738318 0.250000 0.566076 Sr\n0.238318 0.750000 0.933924 Sr\n0.261682 0.750000 0.433924 Sr\n0.177926 0.250000 0.318326 Hg\n0.322074 0.250000 0.818326 Hg\n0.822074 0.750000 0.681674 Hg\n0.677926 0.750000 0.181674 Hg\n0.476645 0.250000 0.014004 I\n0.023355 0.250000 0.514004 I\n0.523355 0.750000 0.985996 I\n0.976645 0.750000 0.485996 I\n0.392848 0.250000 0.502240 I\n0.107152 0.250000 0.002240 I\n0.607152 0.750000 0.497760 I\n0.892848 0.750000 0.997760 I\n0.952071 0.550729 0.256301 I\n0.547929 0.949271 0.756301 I\n0.047929 0.050729 0.743699 I\n0.452071 0.449271 0.243699 I\n0.047929 0.449271 0.743699 I\n0.452071 0.050729 0.243699 I\n0.952071 0.949271 0.256301 I\n0.547929 0.550729 0.756301 I\n0.978890 0.250000 0.073104 O\n0.521110 0.250000 0.573104 O\n0.021110 0.750000 0.926896 O\n0.478890 0.750000 0.426896 O\n0.812620 0.511779 0.177706 O\n0.687380 0.988221 0.677706 O\n0.187380 0.011779 0.822294 O\n0.312620 0.488221 0.322294 O\n0.187380 0.488221 0.822294 O\n0.312620 0.011779 0.322294 O\n0.812620 0.988221 0.177706 O\n0.687380 0.511779 0.677706 O\n0.686805 0.956995 0.454580 O\n0.813195 0.543005 0.954581 O\n0.313195 0.456995 0.545419 O\n0.186805 0.043005 0.045420 O\n0.313195 0.043005 0.545419 O\n0.186805 0.456995 0.045420 O\n0.686805 0.543005 0.454580 O\n0.813195 0.956995 0.954581 O\n0.586198 0.946258 0.066012 O\n0.913802 0.553742 0.566012 O\n0.413802 0.446258 0.933988 O\n0.086198 0.053742 0.433988 O\n0.413802 0.053742 0.933988 O\n0.086198 0.446258 0.433988 O\n0.586198 0.553742 0.066012 O\n0.913802 0.946258 0.566012 O\n0.073855 0.750000 0.322781 O\n0.426145 0.750000 0.822781 O\n0.926145 0.250000 0.677219 O\n0.573855 0.250000 0.177219 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Sr",
"Hg",
"I",
"O"
],
"chemical_system": "Hg-I-O-Sr",
"density": 5.097696840642573,
"density_atomic": 0.04652261676713264,
"volume": 1203.7156095562311,
"volume_molar": 12.944544349565758,
"formula_full": "Sr4 Hg4 I16 O32",
"formula_reduced": "SrHg(IO2)4",
"formula_anonymous": "ABC4D8",
"energy": -240.49748518,
"energy_per_atom": -4.294597949642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -218.51348518,
"band_gap": 0.3247,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011666,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.263000Z",
"spacegroup": 62
}
]
}