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=56",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=band_gap&page=54",
"results": [
{
"id": "mp-1228637",
"created_at": "2022-09-04T14:43:20.644399Z",
"structure_string": "B2 Mo2 W2\n1.0\n0.000000 3.931824 3.956160\n2.387964 0.000000 3.956160\n2.387964 3.931824 0.000000\nB Mo W\n2 2 2\ndirect\n0.750000 0.750000 0.750000 B\n0.250000 0.250000 0.250000 B\n0.330643 0.669357 0.330643 Mo\n0.669357 0.330643 0.669357 Mo\n0.168725 0.168725 0.831275 W\n0.831275 0.831275 0.168725 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"B",
"Mo",
"W"
],
"chemical_system": "B-Mo-W",
"density": 12.990790074687958,
"density_atomic": 0.08076543985231878,
"volume": 74.28920106138368,
"volume_molar": 7.456333762326565,
"formula_full": "B2 Mo2 W2",
"formula_reduced": "BMoW",
"formula_anonymous": "ABC",
"energy": -62.72914021,
"energy_per_atom": -10.454856701666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.72914021,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001832,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:11.407000Z",
"spacegroup": 69
},
{
"id": "mp-1247479",
"created_at": "2022-09-04T14:43:21.035592Z",
"structure_string": "Zn10 Fe2 N8\n1.0\n8.933749 0.000000 0.000000\n0.000000 6.035218 0.000000\n0.000000 0.000000 4.768831\nZn Fe N\n10 2 8\ndirect\n0.598071 0.521566 0.301515 Zn\n0.901929 0.521566 0.301515 Zn\n0.598071 0.978434 0.301515 Zn\n0.901929 0.978434 0.301515 Zn\n0.401929 0.478434 0.698485 Zn\n0.098071 0.478434 0.698485 Zn\n0.401929 0.021566 0.698485 Zn\n0.098071 0.021566 0.698485 Zn\n0.750000 0.750000 0.736446 Zn\n0.250000 0.250000 0.263554 Zn\n0.750000 0.250000 0.782538 Fe\n0.250000 0.750000 0.217462 Fe\n0.750000 0.009569 0.997356 N\n0.750000 0.490431 0.997356 N\n0.250000 0.990431 0.002644 N\n0.250000 0.509569 0.002644 N\n0.425859 0.750000 0.417666 N\n0.074141 0.750000 0.417666 N\n0.574141 0.250000 0.582334 N\n0.925859 0.250000 0.582334 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Zn",
"Fe",
"N"
],
"chemical_system": "Fe-N-Zn",
"density": 5.669211466926938,
"density_atomic": 0.07778419386963185,
"volume": 257.12164650726436,
"volume_molar": 7.742113738548541,
"formula_full": "Zn10 Fe2 N8",
"formula_reduced": "Zn5FeN4",
"formula_anonymous": "AB4C5",
"energy": -93.80351725,
"energy_per_atom": -4.6901758625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.91551725,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.007305,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.384000Z",
"spacegroup": 59
},
{
"id": "mp-1517363",
"created_at": "2022-09-04T14:43:20.984994Z",
"structure_string": "Na1 Sr1 Ca1 Mn1 O6\n1.0\n-0.000000 -4.122374 -4.122374\n4.122374 0.000000 -4.122374\n4.122374 -4.122374 -0.000000\nNa Sr Ca Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.728157 0.271843 0.271843 O\n0.271843 0.728157 0.728157 O\n0.728157 0.271843 0.728157 O\n0.271843 0.728157 0.271843 O\n0.728157 0.728157 0.271843 O\n0.271843 0.271843 0.728157 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Na-O-Sr",
"density": 3.5747053858039077,
"density_atomic": 0.07137199449207837,
"volume": 140.11097869921383,
"volume_molar": 8.437680357480273,
"formula_full": "Na1 Sr1 Ca1 Mn1 O6",
"formula_reduced": "NaSrCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.05733207,
"energy_per_atom": -6.405733207,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.26733207,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.728000Z",
"spacegroup": 216
},
{
"id": "mp-639150",
"created_at": "2022-09-04T14:43:19.065355Z",
"structure_string": "Ba2 In8 Ir2\n1.0\n4.472143 0.000000 0.000000\n0.000000 8.069666 0.000000\n0.000000 0.000000 8.745497\nBa In Ir\n2 8 2\ndirect\n0.000000 0.607767 0.250000 Ba\n0.000000 0.392233 0.750000 Ba\n0.500000 0.944909 0.250000 In\n0.500000 0.055091 0.750000 In\n0.500000 0.700407 0.568337 In\n0.500000 0.299593 0.431663 In\n0.000000 0.000000 0.000000 In\n0.500000 0.700407 0.931663 In\n0.500000 0.299593 0.068337 In\n0.000000 0.000000 0.500000 In\n0.000000 0.815858 0.750000 Ir\n0.000000 0.184142 0.250000 Ir\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"In",
"Ir"
],
"chemical_system": "Ba-In-Ir",
"density": 8.300400869778679,
"density_atomic": 0.03802117281052195,
"volume": 315.61362033206746,
"volume_molar": 15.8389137284409,
"formula_full": "Ba2 In8 Ir2",
"formula_reduced": "BaIn4Ir",
"formula_anonymous": "ABC4",
"energy": -47.69234444,
"energy_per_atom": -3.9743620366666668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.69234444,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0037207,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:07.627000Z",
"spacegroup": 51
},
{
"id": "mp-1041116",
"created_at": "2022-09-04T14:43:21.293687Z",
"structure_string": "Ho2 Mg2 Ni4 O12\n1.0\n5.099733 0.000000 0.000000\n0.000000 5.420361 0.000000\n0.000000 0.000000 7.349308\nHo Mg Ni O\n2 2 4 12\ndirect\n0.019529 0.673387 0.000000 Ho\n0.519529 0.326613 0.500000 Ho\n0.472488 0.177723 0.000000 Mg\n0.972488 0.822277 0.500000 Mg\n0.998361 0.245211 0.750345 Ni\n0.998361 0.245211 0.249655 Ni\n0.498361 0.754789 0.250345 Ni\n0.498361 0.754789 0.749655 Ni\n0.107039 0.193644 0.500000 O\n0.206139 0.961186 0.816919 O\n0.206139 0.961186 0.183081 O\n0.313307 0.440148 0.808385 O\n0.313307 0.440148 0.191615 O\n0.365089 0.718517 0.500000 O\n0.607039 0.806356 0.000000 O\n0.706139 0.038814 0.316919 O\n0.706139 0.038814 0.683081 O\n0.813307 0.559852 0.691615 O\n0.813307 0.559852 0.308385 O\n0.865089 0.281483 0.000000 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ho",
"Mg",
"Ni",
"O"
],
"chemical_system": "Ho-Mg-Ni-O",
"density": 6.581891850711137,
"density_atomic": 0.09844822639002572,
"volume": 203.1524663610019,
"volume_molar": 6.117063740835593,
"formula_full": "Ho2 Mg2 Ni4 O12",
"formula_reduced": "HoMg(NiO3)2",
"formula_anonymous": "ABC2D6",
"energy": -135.49249851000002,
"energy_per_atom": -6.774624925500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -117.08449851,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0226213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.440000Z",
"spacegroup": 31
},
{
"id": "mp-18071",
"created_at": "2022-09-04T14:43:20.999335Z",
"structure_string": "Ce6 Si2 Ag2 Se14\n1.0\n5.396164 -9.346430 0.000000\n5.396164 9.346430 0.000000\n0.000000 0.000000 6.065071\nCe Si Ag Se\n6 2 2 14\ndirect\n0.125558 0.356900 0.740076 Ce\n0.768658 0.125558 0.240076 Ce\n0.356900 0.231342 0.240076 Ce\n0.643100 0.768658 0.740076 Ce\n0.231342 0.874442 0.740076 Ce\n0.874442 0.643100 0.240076 Ce\n0.333333 0.666667 0.330951 Si\n0.666667 0.333333 0.830951 Si\n0.000000 0.000000 0.184995 Ag\n0.000000 0.000000 0.684995 Ag\n0.522349 0.108593 0.980086 Se\n0.477651 0.891407 0.480086 Se\n0.108593 0.586245 0.480086 Se\n0.586245 0.477651 0.980086 Se\n0.093969 0.269569 0.226714 Se\n0.824400 0.093969 0.726714 Se\n0.413755 0.522349 0.480086 Se\n0.891407 0.413755 0.980086 Se\n0.333333 0.666667 0.956137 Se\n0.666667 0.333333 0.456137 Se\n0.906031 0.730431 0.726714 Se\n0.175600 0.906031 0.226714 Se\n0.730431 0.824400 0.226714 Se\n0.269569 0.175600 0.726714 Se\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Ce",
"Si",
"Ag",
"Se"
],
"chemical_system": "Ag-Ce-Se-Si",
"density": 6.020358512321202,
"density_atomic": 0.039229652295595205,
"volume": 611.7821238679389,
"volume_molar": 15.350991934935351,
"formula_full": "Ce6 Si2 Ag2 Se14",
"formula_reduced": "Ce3SiAgSe7",
"formula_anonymous": "ABC3D7",
"energy": -138.49200195,
"energy_per_atom": -5.77050008125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -131.88400195,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.5796408,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:12.423000Z",
"spacegroup": 173
},
{
"id": "mp-19867",
"created_at": "2022-09-04T14:43:21.001927Z",
"structure_string": "Np2 As4\n1.0\n3.966183 0.000000 0.000000\n0.000000 3.966183 0.000000\n0.000000 0.000000 8.077077\nNp As\n2 4\ndirect\n0.000000 0.500000 0.713709 Np\n0.500000 0.000000 0.286291 Np\n0.000000 0.500000 0.356269 As\n0.500000 0.000000 0.643731 As\n0.500000 0.500000 0.000000 As\n0.000000 0.000000 0.000000 As\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Np",
"As"
],
"chemical_system": "As-Np",
"density": 10.111470979791505,
"density_atomic": 0.04722277777042696,
"volume": 127.05732875708703,
"volume_molar": 12.7526186394129,
"formula_full": "Np2 As4",
"formula_reduced": "NpAs2",
"formula_anonymous": "AB2",
"energy": -47.92595921,
"energy_per_atom": -7.987659868333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.92595921,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8020611,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:13.356000Z",
"spacegroup": 129
},
{
"id": "mp-656880",
"created_at": "2022-09-04T14:43:20.083306Z",
"structure_string": "Y2 Mn2 S2 O5\n1.0\n-1.911332 1.911332 11.471069\n1.911332 -1.911332 11.471069\n1.911332 1.911332 -11.471069\nY Mn S O\n2 2 2 5\ndirect\n0.660198 0.660198 0.000000 Y\n0.339802 0.339802 0.000000 Y\n0.920839 0.920839 0.000000 Mn\n0.079161 0.079161 0.000000 Mn\n0.794439 0.794439 0.000000 S\n0.205561 0.205561 0.000000 S\n0.000000 0.000000 0.000000 O\n0.899182 0.399182 0.500000 O\n0.600818 0.100818 0.500000 O\n0.399182 0.899182 0.500000 O\n0.100818 0.600818 0.500000 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
"Y",
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-S-Y",
"density": 4.277701394905857,
"density_atomic": 0.06562306939996479,
"volume": 167.62397889309796,
"volume_molar": 9.176865414959137,
"formula_full": "Y2 Mn2 S2 O5",
"formula_reduced": "Y2Mn2S2O5",
"formula_anonymous": "A2B2C2D5",
"energy": -89.63641355,
"energy_per_atom": -8.148764868181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.85941355,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.1348533,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:06.625000Z",
"spacegroup": 139
},
{
"id": "mp-1018728",
"created_at": "2022-09-04T14:43:20.091411Z",
"structure_string": "Ho2 Se4\n1.0\n4.057493 0.000000 0.000000\n0.000000 4.057493 0.000000\n0.000000 0.000000 8.310963\nHo Se\n2 4\ndirect\n0.000000 0.500000 0.725781 Ho\n0.500000 0.000000 0.274219 Ho\n0.000000 0.500000 0.369697 Se\n0.500000 0.000000 0.630303 Se\n0.000000 0.000000 0.000000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ho",
"Se"
],
"chemical_system": "Ho-Se",
"density": 7.8363424583163885,
"density_atomic": 0.0438514888359294,
"volume": 136.82545699757276,
"volume_molar": 13.733036026511837,
"formula_full": "Ho2 Se4",
"formula_reduced": "HoSe2",
"formula_anonymous": "AB2",
"energy": -34.26456639,
"energy_per_atom": -5.710761065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.37656639,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.8e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:09.970000Z",
"spacegroup": 129
},
{
"id": "mp-570734",
"created_at": "2022-09-04T14:43:19.150220Z",
"structure_string": "Pr6 Pt8\n1.0\n4.443040 -6.917380 0.000000\n4.443040 6.917380 0.000000\n-6.326647 0.000000 5.250170\nPr Pt\n6 8\ndirect\n0.281044 0.406136 0.029154 Pr\n0.029154 0.281044 0.406136 Pr\n0.970846 0.718956 0.593864 Pr\n0.718956 0.593864 0.970846 Pr\n0.406136 0.029154 0.281044 Pr\n0.593864 0.970846 0.718956 Pr\n0.942684 0.447070 0.778565 Pt\n0.447070 0.778565 0.942684 Pt\n0.778565 0.942684 0.447070 Pt\n0.500000 0.500000 0.500000 Pt\n0.221435 0.057316 0.552930 Pt\n0.057316 0.552930 0.221435 Pt\n0.552930 0.221435 0.057316 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Pr",
"Pt"
],
"chemical_system": "Pr-Pt",
"density": 12.380574067564442,
"density_atomic": 0.043381325433114494,
"volume": 322.71950799625193,
"volume_molar": 13.881873593938389,
"formula_full": "Pr6 Pt8",
"formula_reduced": "Pr3Pt4",
"formula_anonymous": "A3B4",
"energy": -92.01438117,
"energy_per_atom": -6.572455797857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.01438117,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.264000Z",
"spacegroup": 148
},
{
"id": "mp-1207771",
"created_at": "2022-09-04T14:43:21.019498Z",
"structure_string": "Y4 Fe34 H6\n1.0\n4.274122 -7.402997 0.000000\n4.274122 7.402997 0.000000\n0.000000 0.000000 8.241713\nY Fe H\n4 34 6\ndirect\n0.333333 0.666667 0.250000 Y\n0.666667 0.333333 0.750000 Y\n0.000000 0.000000 0.250000 Y\n0.000000 0.000000 0.750000 Y\n0.376712 0.047588 0.250000 Fe\n0.623288 0.952412 0.750000 Fe\n0.952412 0.329124 0.250000 Fe\n0.047588 0.376712 0.750000 Fe\n0.047588 0.670876 0.750000 Fe\n0.952412 0.623288 0.250000 Fe\n0.670876 0.623288 0.250000 Fe\n0.329124 0.952412 0.750000 Fe\n0.329124 0.376712 0.750000 Fe\n0.670876 0.047588 0.250000 Fe\n0.623288 0.670876 0.750000 Fe\n0.376712 0.329124 0.250000 Fe\n0.333333 0.666667 0.605519 Fe\n0.666667 0.333333 0.394481 Fe\n0.666667 0.333333 0.105519 Fe\n0.333333 0.666667 0.894481 Fe\n0.166873 0.333747 0.015568 Fe\n0.833127 0.666253 0.984432 Fe\n0.666253 0.833127 0.015568 Fe\n0.833127 0.666253 0.515568 Fe\n0.333747 0.166873 0.984432 Fe\n0.166873 0.333747 0.484432 Fe\n0.166873 0.833127 0.015568 Fe\n0.333747 0.166873 0.515568 Fe\n0.833127 0.166873 0.984432 Fe\n0.666253 0.833127 0.484432 Fe\n0.833127 0.166873 0.515568 Fe\n0.166873 0.833127 0.484432 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.164784 0.329567 0.250000 H\n0.835216 0.670433 0.750000 H\n0.670433 0.835216 0.250000 H\n0.329567 0.164784 0.750000 H\n0.164784 0.835216 0.250000 H\n0.835216 0.164784 0.750000 H\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Fe",
"H"
],
"chemical_system": "Fe-H-Y",
"density": 7.196687176743847,
"density_atomic": 0.08436274568147821,
"volume": 521.5572305591777,
"volume_molar": 7.13838876550714,
"formula_full": "Y4 Fe34 H6",
"formula_reduced": "Y2Fe17H3",
"formula_anonymous": "A2B3C17",
"energy": -337.89123728,
"energy_per_atom": -7.679346301818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -336.81723728,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 75.1397544,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:16.440000Z",
"spacegroup": 194
},
{
"id": "mp-1218473",
"created_at": "2022-09-04T14:43:22.971730Z",
"structure_string": "Sr3 Ca1 Cu2 O6\n1.0\n1.968635 6.514477 0.000000\n-1.968635 6.514477 0.000000\n0.000000 1.861204 6.713330\nSr Ca Cu O\n3 1 2 6\ndirect\n0.147421 0.147421 0.676341 Sr\n0.852384 0.852384 0.826580 Sr\n0.851734 0.851734 0.321658 Sr\n0.145866 0.145866 0.177017 Ca\n0.499395 0.499395 0.006151 Cu\n0.500988 0.500988 0.493638 Cu\n0.345384 0.345384 0.577932 O\n0.339965 0.339965 0.079519 O\n0.654977 0.654977 0.411630 O\n0.654968 0.654968 0.933268 O\n0.003736 0.003736 0.490527 O\n0.003181 0.003181 0.005738 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Cu",
"O"
],
"chemical_system": "Ca-Cu-O-Sr",
"density": 5.072755023954869,
"density_atomic": 0.06968968433328158,
"volume": 172.19191211444735,
"volume_molar": 8.64136610405626,
"formula_full": "Sr3 Ca1 Cu2 O6",
"formula_reduced": "Sr3Ca(CuO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -74.31615431,
"energy_per_atom": -6.193012859166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -70.19415431,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.2e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.689000Z",
"spacegroup": 8
}
]
}