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=band_gap&page=5",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=3",
"results": [
{
"id": "mp-975641",
"created_at": "2022-09-04T14:39:07.752645Z",
"structure_string": "Pr3 Cd1\n1.0\n-2.481509 2.481509 5.124035\n2.481509 -2.481509 5.124035\n2.481509 2.481509 -5.124035\nPr Cd\n3 1\ndirect\n0.750000 0.250000 0.500000 Pr\n0.250000 0.750000 0.500000 Pr\n0.500000 0.500000 0.000000 Pr\n0.000000 0.000000 0.000000 Cd\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pr",
"Cd"
],
"chemical_system": "Cd-Pr",
"density": 7.040569885019982,
"density_atomic": 0.031692478410580864,
"volume": 126.21291235666057,
"volume_molar": 19.00179809853383,
"formula_full": "Pr3 Cd1",
"formula_reduced": "Pr3Cd",
"formula_anonymous": "AB3",
"energy": -15.67561865,
"energy_per_atom": -3.9189046625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.67561865,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0202848,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.486000Z",
"spacegroup": 139
},
{
"id": "mp-974774",
"created_at": "2022-09-04T14:39:07.862111Z",
"structure_string": "Rb3 Tc1\n1.0\n-3.082435 3.082435 5.619647\n3.082435 -3.082435 5.619647\n3.082435 3.082435 -5.619647\nRb Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Rb",
"Tc"
],
"chemical_system": "Rb-Tc",
"density": 2.7554345213314835,
"density_atomic": 0.018728504916325085,
"volume": 213.57818031237068,
"volume_molar": 32.15494662764392,
"formula_full": "Rb3 Tc1",
"formula_reduced": "Rb3Tc",
"formula_anonymous": "AB3",
"energy": -8.33647051,
"energy_per_atom": -2.0841176275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.33647051,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.750874,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.739000Z",
"spacegroup": 139
},
{
"id": "mp-10904",
"created_at": "2022-09-04T14:39:07.777567Z",
"structure_string": "Al4 Pt4\n1.0\n4.917449 0.000000 0.000000\n0.000000 4.917449 0.000000\n0.000000 0.000000 4.917449\nAl Pt\n4 4\ndirect\n0.844017 0.844017 0.844017 Al\n0.655983 0.155983 0.344017 Al\n0.344017 0.655983 0.155983 Al\n0.155983 0.344017 0.655983 Al\n0.154867 0.154867 0.154867 Pt\n0.345133 0.845133 0.654867 Pt\n0.654867 0.345133 0.845133 Pt\n0.845133 0.654867 0.345133 Pt\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Al",
"Pt"
],
"chemical_system": "Al-Pt",
"density": 12.404254351104699,
"density_atomic": 0.06727758500661818,
"volume": 118.91033245638991,
"volume_molar": 8.951184498384707,
"formula_full": "Al4 Pt4",
"formula_reduced": "AlPt",
"formula_anonymous": "AB",
"energy": -47.59722495,
"energy_per_atom": -5.94965311875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.59722495,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.1e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.391000Z",
"spacegroup": 198
},
{
"id": "mp-1218988",
"created_at": "2022-09-04T14:39:07.792891Z",
"structure_string": "Sm1 Y1 Cu4\n1.0\n-2.173847 3.469638 3.699245\n2.173847 -3.469638 3.699245\n2.173847 3.469638 -3.699245\nSm Y Cu\n1 1 4\ndirect\n0.458449 0.458449 0.000000 Sm\n0.039210 0.539210 0.500000 Y\n0.639555 0.837347 0.802208 Cu\n0.863696 0.163823 0.699873 Cu\n0.463951 0.163823 0.300127 Cu\n0.035139 0.837347 0.197792 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Sm",
"Y",
"Cu"
],
"chemical_system": "Cu-Sm-Y",
"density": 7.341856505295163,
"density_atomic": 0.053760713470544334,
"volume": 111.60566169359748,
"volume_molar": 11.201750072196402,
"formula_full": "Sm1 Y1 Cu4",
"formula_reduced": "SmYCu4",
"formula_anonymous": "ABC4",
"energy": -29.05478664,
"energy_per_atom": -4.84246444,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.05478664,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013857,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.845000Z",
"spacegroup": 44
},
{
"id": "mp-1100732",
"created_at": "2022-09-04T14:39:07.740949Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.124232656019035,
"density_atomic": 0.10992712260739144,
"volume": 291.10195228423396,
"volume_molar": 5.478302913020189,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.57953998,
"energy_per_atom": -6.486860624375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.06153998,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9991956,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.335000Z",
"spacegroup": 10
},
{
"id": "mp-756669",
"created_at": "2022-09-04T14:39:07.706253Z",
"structure_string": "Li4 Ti3 Cr1 O8\n1.0\n5.245733 -2.933974 0.000000\n5.245733 2.933974 0.000000\n3.604742 0.000000 4.809549\nLi Ti Cr O\n4 3 1 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cr\n0.254086 0.254086 0.254086 O\n0.756377 0.756377 0.253433 O\n0.253433 0.756377 0.756377 O\n0.745914 0.745914 0.745914 O\n0.756377 0.253433 0.756377 O\n0.243623 0.243623 0.746567 O\n0.746567 0.243623 0.243623 O\n0.243623 0.746567 0.243623 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O-Ti",
"density": 3.940942064158822,
"density_atomic": 0.10807448892452914,
"volume": 148.04603897940393,
"volume_molar": 5.572213035590107,
"formula_full": "Li4 Ti3 Cr1 O8",
"formula_reduced": "Li4Ti3CrO8",
"formula_anonymous": "AB3C4D8",
"energy": -125.23060535,
"energy_per_atom": -7.826912834375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.73560535,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.393386,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.295000Z",
"spacegroup": 166
},
{
"id": "mp-1186109",
"created_at": "2022-09-04T14:39:07.809593Z",
"structure_string": "Na1 Au3\n1.0\n-2.049983 2.049983 4.417304\n2.049983 -2.049983 4.417304\n2.049983 2.049983 -4.417304\nNa Au\n1 3\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Au\n0.250000 0.750000 0.500000 Au\n0.500000 0.500000 0.000000 Au\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Au"
],
"chemical_system": "Au-Na",
"density": 13.728449386316031,
"density_atomic": 0.053869406688960904,
"volume": 74.2536487007512,
"volume_molar": 11.179148110487873,
"formula_full": "Na1 Au3",
"formula_reduced": "NaAu3",
"formula_anonymous": "AB3",
"energy": -11.92595154,
"energy_per_atom": -2.981487885,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.92595154,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000282,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.240000Z",
"spacegroup": 139
},
{
"id": "mp-1212407",
"created_at": "2022-09-04T14:39:07.786181Z",
"structure_string": "Hf6 Bi6\n1.0\n1.921971 -5.439362 0.000000\n1.921971 5.439362 0.000000\n0.000000 0.000000 14.352011\nHf Bi\n6 6\ndirect\n0.599098 0.400902 0.250000 Hf\n0.400902 0.599098 0.750000 Hf\n0.930616 0.069384 0.110557 Hf\n0.069384 0.930616 0.889443 Hf\n0.069384 0.930616 0.610557 Hf\n0.930616 0.069384 0.389443 Hf\n0.315587 0.684413 0.250000 Bi\n0.684413 0.315587 0.750000 Bi\n0.642042 0.357958 0.049874 Bi\n0.357958 0.642042 0.950126 Bi\n0.357958 0.642042 0.549874 Bi\n0.642042 0.357958 0.450126 Bi\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Hf",
"Bi"
],
"chemical_system": "Bi-Hf",
"density": 12.86474941743433,
"density_atomic": 0.03998929046486682,
"volume": 300.0803430244099,
"volume_molar": 15.059383875017337,
"formula_full": "Hf6 Bi6",
"formula_reduced": "HfBi",
"formula_anonymous": "AB",
"energy": -85.16079193,
"energy_per_atom": -7.096732660833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.16079193,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0011888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.798000Z",
"spacegroup": 63
},
{
"id": "mp-1289222",
"created_at": "2022-09-04T14:39:07.786733Z",
"structure_string": "Mg4 Fe2 Ir2 O12\n1.0\n5.140021 0.000019 -0.019152\n0.000022 5.321160 0.000435\n-0.013280 0.000620 7.583000\nMg Fe Ir O\n4 2 2 12\ndirect\n0.010914 0.940206 0.247814 Mg\n0.489066 0.440194 0.252213 Mg\n0.510933 0.559805 0.747787 Mg\n0.989086 0.059793 0.752186 Mg\n0.000002 0.500006 0.999993 Fe\n0.500003 0.000002 0.500005 Fe\n0.999999 0.499999 0.500000 Ir\n0.500000 0.000000 0.000000 Ir\n0.134338 0.430446 0.745620 O\n0.182226 0.184908 0.069855 O\n0.176944 0.188521 0.427291 O\n0.323077 0.688567 0.072702 O\n0.317756 0.684919 0.430157 O\n0.365678 0.930462 0.754394 O\n0.634322 0.069537 0.245606 O\n0.682243 0.315081 0.569843 O\n0.676922 0.311433 0.927298 O\n0.817774 0.815090 0.930145 O\n0.823056 0.811478 0.572710 O\n0.865661 0.569553 0.254379 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Ir",
"O"
],
"chemical_system": "Fe-Ir-Mg-O",
"density": 6.287755064700875,
"density_atomic": 0.0964318648435096,
"volume": 207.4003238707056,
"volume_molar": 6.244969720094886,
"formula_full": "Mg4 Fe2 Ir2 O12",
"formula_reduced": "Mg2FeIrO6",
"formula_anonymous": "ABC2D6",
"energy": -140.46338608000002,
"energy_per_atom": -7.023169304000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.70738608,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.9952525,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.822000Z",
"spacegroup": 14
},
{
"id": "mp-1207757",
"created_at": "2022-09-04T14:39:07.710526Z",
"structure_string": "Y6 Tl10\n1.0\n4.069675 -5.095666 0.000000\n4.069675 5.095666 0.000000\n0.000000 0.000000 10.588845\nY Tl\n6 10\ndirect\n0.795315 0.204685 0.000000 Y\n0.204685 0.795315 0.000000 Y\n0.204685 0.795315 0.500000 Y\n0.795315 0.204685 0.500000 Y\n0.621882 0.621882 0.250000 Y\n0.378118 0.378118 0.750000 Y\n0.069896 0.515699 0.250000 Tl\n0.930104 0.484301 0.750000 Tl\n0.515699 0.069896 0.250000 Tl\n0.484301 0.930104 0.750000 Tl\n0.007684 0.007684 0.250000 Tl\n0.992316 0.992316 0.750000 Tl\n0.304483 0.304483 0.039509 Tl\n0.695517 0.695517 0.960491 Tl\n0.695517 0.695517 0.539509 Tl\n0.304483 0.304483 0.460491 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Y",
"Tl"
],
"chemical_system": "Tl-Y",
"density": 9.744721387352488,
"density_atomic": 0.036431807079379375,
"volume": 439.176677817228,
"volume_molar": 16.529898577028227,
"formula_full": "Y6 Tl10",
"formula_reduced": "Y3Tl5",
"formula_anonymous": "A3B5",
"energy": -67.52447603,
"energy_per_atom": -4.220279751875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.52447603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025821,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.465000Z",
"spacegroup": 63
},
{
"id": "mp-755168",
"created_at": "2022-09-04T14:39:07.899391Z",
"structure_string": "V8 O12 F4\n1.0\n3.083850 -6.615369 0.000000\n3.083850 6.615369 0.000000\n0.000000 0.000000 6.379488\nV O F\n8 12 4\ndirect\n0.879860 0.627462 0.750000 V\n0.372538 0.120140 0.750000 V\n0.381611 0.618389 0.750000 V\n0.873067 0.126933 0.750000 V\n0.126933 0.873067 0.250000 V\n0.618389 0.381611 0.250000 V\n0.120140 0.372538 0.250000 V\n0.627462 0.879860 0.250000 V\n0.524911 0.475089 0.750000 O\n0.375318 0.126361 0.449494 O\n0.873639 0.624682 0.449494 O\n0.624682 0.873639 0.550506 O\n0.873639 0.624682 0.050506 O\n0.375318 0.126361 0.050506 O\n0.126361 0.375318 0.550506 O\n0.475089 0.524911 0.250000 O\n0.224094 0.775906 0.750000 O\n0.775906 0.224094 0.250000 O\n0.126361 0.375318 0.949494 O\n0.624682 0.873639 0.949494 O\n0.023735 0.976265 0.750000 F\n0.724135 0.275865 0.750000 F\n0.976265 0.023735 0.250000 F\n0.275865 0.724135 0.250000 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"V",
"O",
"F"
],
"chemical_system": "F-O-V",
"density": 4.3094629250987975,
"density_atomic": 0.09220364751750491,
"volume": 260.2933901876668,
"volume_molar": 6.531347644198884,
"formula_full": "V8 O12 F4",
"formula_reduced": "V2O3F",
"formula_anonymous": "AB2C3",
"energy": -201.64256807,
"energy_per_atom": -8.401773669583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.95056807,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9986718,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.969000Z",
"spacegroup": 63
},
{
"id": "mp-867254",
"created_at": "2022-09-04T14:39:07.945707Z",
"structure_string": "Sm1 Ag1 Au2\n1.0\n0.000000 3.509344 3.509344\n3.509344 0.000000 3.509344\n3.509344 3.509344 0.000000\nSm Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Ag\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Sm",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Sm",
"density": 12.528420631199648,
"density_atomic": 0.046275611982165996,
"volume": 86.43861914871157,
"volume_molar": 13.01363829033931,
"formula_full": "Sm1 Ag1 Au2",
"formula_reduced": "SmAgAu2",
"formula_anonymous": "ABC2",
"energy": -16.44352882,
"energy_per_atom": -4.110882205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -16.44352882,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002513,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.263000Z",
"spacegroup": 225
}
]
}