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=12122",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-band_gap&page=12120",
"results": [
{
"id": "mp-1096422",
"created_at": "2022-09-04T14:40:13.620952Z",
"structure_string": "Ti1 Ag1 Au2\n1.0\n-5.190619 5.610045 7.794729\n5.190619 -5.610045 7.794729\n5.190619 5.610045 -7.794729\nTi Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ag\n0.000000 0.241858 0.241858 Au\n0.000000 0.758142 0.758142 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Ti",
"density": 1.0053176559624222,
"density_atomic": 0.004405685404285484,
"volume": 907.917754660633,
"volume_molar": 136.69021292673696,
"formula_full": "Ti1 Ag1 Au2",
"formula_reduced": "TiAgAu2",
"formula_anonymous": "ABC2",
"energy": -11.05262964,
"energy_per_atom": -2.76315741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -11.05262964,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0922389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.297000Z",
"spacegroup": 71
},
{
"id": "mp-1189395",
"created_at": "2022-09-04T14:40:13.624751Z",
"structure_string": "Dy10 Tl6\n1.0\n-8.048713 0.000000 0.000000\n0.000000 8.048713 0.000000\n4.024357 -4.024357 -7.229575\nDy Tl\n10 6\ndirect\n0.500000 0.500000 0.000000 Dy\n0.000000 0.000000 0.000000 Dy\n0.989249 0.812727 0.301975 Dy\n0.312727 0.489249 0.301975 Dy\n0.812727 0.312727 0.301975 Dy\n0.489249 0.989249 0.301975 Dy\n0.010751 0.187273 0.698025 Dy\n0.687273 0.510751 0.698025 Dy\n0.187273 0.687273 0.698025 Dy\n0.510751 0.010751 0.698025 Dy\n0.750000 0.750000 0.500000 Tl\n0.250000 0.250000 0.500000 Tl\n0.634288 0.865712 0.000000 Tl\n0.365712 0.134288 0.000000 Tl\n0.865712 0.365712 0.000000 Tl\n0.134288 0.634288 0.000000 Tl\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Dy",
"Tl"
],
"chemical_system": "Dy-Tl",
"density": 10.10942210532429,
"density_atomic": 0.03416286870517502,
"volume": 468.3447440576413,
"volume_molar": 17.627737330758062,
"formula_full": "Dy10 Tl6",
"formula_reduced": "Dy5Tl3",
"formula_anonymous": "A3B5",
"energy": -64.71057003,
"energy_per_atom": -4.044410626875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.71057003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002033,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:49.748000Z",
"spacegroup": 140
},
{
"id": "mp-11733",
"created_at": "2022-09-04T14:40:08.302467Z",
"structure_string": "Lu3 In1 N1\n1.0\n4.684340 0.000000 0.000000\n0.000000 4.684340 0.000000\n0.000000 0.000000 4.684340\nLu In N\n3 1 1\ndirect\n0.500000 0.500000 0.000000 Lu\n0.000000 0.500000 0.500000 Lu\n0.500000 0.000000 0.500000 Lu\n0.000000 0.000000 0.000000 In\n0.500000 0.500000 0.500000 N\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Lu",
"In",
"N"
],
"chemical_system": "In-Lu-N",
"density": 10.560863451591402,
"density_atomic": 0.04864349548641068,
"volume": 102.7886657815705,
"volume_molar": 12.380156277384259,
"formula_full": "Lu3 In1 N1",
"formula_reduced": "Lu3InN",
"formula_anonymous": "ABC3",
"energy": -30.10132722,
"energy_per_atom": -6.0202654440000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.74032722,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001271,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.172000Z",
"spacegroup": 221
},
{
"id": "mp-1102597",
"created_at": "2022-09-04T14:41:12.119053Z",
"structure_string": "Sm2 Co8 B2\n1.0\n-2.527406 -4.377596 0.000000\n-2.526501 4.377074 0.000000\n0.000000 0.000000 -6.821504\nSm Co B\n2 8 2\ndirect\n0.999978 0.000000 0.000000 Sm\n0.999992 0.000000 0.500000 Sm\n0.333342 0.666765 0.000000 Co\n0.666577 0.333235 0.000000 Co\n0.499999 0.000000 0.288592 Co\n0.499994 0.500009 0.288565 Co\n0.999984 0.499991 0.288565 Co\n0.499999 0.000000 0.711408 Co\n0.499994 0.500009 0.711434 Co\n0.999984 0.499991 0.711434 Co\n0.333308 0.666659 0.500000 B\n0.666649 0.333341 0.500000 B\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sm",
"Co",
"B"
],
"chemical_system": "B-Co-Sm",
"density": 8.73468331935743,
"density_atomic": 0.07951774981035317,
"volume": 150.9097029106023,
"volume_molar": 7.573328941478573,
"formula_full": "Sm2 Co8 B2",
"formula_reduced": "SmCo4B",
"formula_anonymous": "ABC4",
"energy": -82.68292514,
"energy_per_atom": -6.8902437616666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.68292514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0331957,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:15.084000Z",
"spacegroup": 191
},
{
"id": "mp-1103069",
"created_at": "2022-09-04T14:40:13.543751Z",
"structure_string": "Tm4 Co4 Sn4\n1.0\n7.107652 0.000000 0.000000\n0.000000 4.489714 0.000000\n0.000000 0.000000 7.435120\nTm Co Sn\n4 4 4\ndirect\n0.985846 0.250000 0.791877 Tm\n0.485846 0.250000 0.708123 Tm\n0.014154 0.750000 0.208123 Tm\n0.514154 0.750000 0.291877 Tm\n0.155828 0.250000 0.436993 Co\n0.655828 0.250000 0.063007 Co\n0.844172 0.750000 0.563007 Co\n0.344172 0.750000 0.936993 Co\n0.789421 0.250000 0.396425 Sn\n0.289421 0.250000 0.103575 Sn\n0.210579 0.750000 0.603575 Sn\n0.710579 0.750000 0.896425 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Tm",
"Co",
"Sn"
],
"chemical_system": "Co-Sn-Tm",
"density": 9.702340664002563,
"density_atomic": 0.050576460286227025,
"volume": 237.2645284404737,
"volume_molar": 11.907003230196299,
"formula_full": "Tm4 Co4 Sn4",
"formula_reduced": "TmCoSn",
"formula_anonymous": "ABC",
"energy": -68.21424475,
"energy_per_atom": -5.684520395833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.21424475,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0698588,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:53.229000Z",
"spacegroup": 62
},
{
"id": "mp-1187938",
"created_at": "2022-09-04T14:40:13.803947Z",
"structure_string": "Yb1 Ag1 Au2\n1.0\n0.000000 3.452329 3.452329\n3.452329 0.000000 3.452329\n3.452329 3.452329 0.000000\nYb Ag Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ag\n0.250000 0.250000 0.250000 Au\n0.750000 0.750000 0.750000 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Yb",
"Ag",
"Au"
],
"chemical_system": "Ag-Au-Yb",
"density": 13.617088198263374,
"density_atomic": 0.048606401109124515,
"volume": 82.29368784205482,
"volume_molar": 12.389604296108871,
"formula_full": "Yb1 Ag1 Au2",
"formula_reduced": "YbAgAu2",
"formula_anonymous": "ABC2",
"energy": -13.29627447,
"energy_per_atom": -3.3240686175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.29627447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0012808,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.802000Z",
"spacegroup": 225
},
{
"id": "mp-764497",
"created_at": "2022-09-04T14:40:13.807171Z",
"structure_string": "V1 Fe2 Ni3 P6 O24\n1.0\n7.184138 -4.323139 0.000000\n7.184138 4.323139 0.000000\n4.582638 0.000000 7.021453\nV Fe Ni P O\n1 2 3 6 24\ndirect\n0.854559 0.854559 0.854559 V\n0.004195 0.004195 0.004195 Fe\n0.502149 0.502149 0.502149 Fe\n0.357356 0.357356 0.357356 Ni\n0.144938 0.144938 0.144938 Ni\n0.641948 0.641948 0.641948 Ni\n0.452523 0.745991 0.046228 P\n0.745991 0.046228 0.452523 P\n0.046228 0.452523 0.745991 P\n0.953385 0.546947 0.248985 P\n0.248985 0.953385 0.546947 P\n0.546947 0.248985 0.953385 P\n0.670739 0.894893 0.497133 O\n0.894893 0.497133 0.670739 O\n0.497133 0.670739 0.894893 O\n0.254215 0.903250 0.060266 O\n0.620526 0.826141 0.984035 O\n0.452624 0.600286 0.246386 O\n0.903250 0.060266 0.254215 O\n0.600286 0.246386 0.452624 O\n0.991798 0.397536 0.172100 O\n0.246386 0.452624 0.600286 O\n0.931928 0.754896 0.087479 O\n0.172100 0.991798 0.397536 O\n0.826141 0.984035 0.620526 O\n0.060266 0.254215 0.903250 O\n0.749322 0.566166 0.399319 O\n0.984035 0.620526 0.826141 O\n0.399319 0.749322 0.566166 O\n0.087479 0.931928 0.754896 O\n0.566166 0.399319 0.749322 O\n0.397536 0.172100 0.991798 O\n0.754896 0.087479 0.931928 O\n0.518935 0.313198 0.107629 O\n0.107629 0.518935 0.313198 O\n0.313198 0.107629 0.518935 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"V",
"Fe",
"Ni",
"P",
"O"
],
"chemical_system": "Fe-Ni-O-P-V",
"density": 3.4590929689329877,
"density_atomic": 0.08254136497043292,
"volume": 436.14495608226895,
"volume_molar": 7.295906436920672,
"formula_full": "V1 Fe2 Ni3 P6 O24",
"formula_reduced": "VFe2Ni3(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -273.67011769,
"energy_per_atom": -7.601947713611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -243.34711769,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.0246309,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.443000Z",
"spacegroup": 146
},
{
"id": "mp-554800",
"created_at": "2022-09-04T14:40:07.731372Z",
"structure_string": "La1 Mn7 O12\n1.0\n-3.795724 3.795724 3.795724\n3.795724 -3.795724 3.795724\n3.795724 3.795724 -3.795724\nLa Mn O\n1 7 12\ndirect\n0.000000 0.000000 0.000000 La\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.516509 0.691923 0.824586 O\n0.308077 0.824586 0.132664 O\n0.175414 0.867336 0.691923 O\n0.867336 0.691923 0.175414 O\n0.308077 0.175414 0.483491 O\n0.824586 0.132664 0.308077 O\n0.824586 0.516509 0.691923 O\n0.691923 0.824586 0.516509 O\n0.691923 0.175414 0.867336 O\n0.483491 0.308077 0.175414 O\n0.175414 0.483491 0.308077 O\n0.132664 0.308077 0.824586 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"La",
"Mn",
"O"
],
"chemical_system": "La-Mn-O",
"density": 5.431169663504816,
"density_atomic": 0.0914294540976358,
"volume": 218.74788816569304,
"volume_molar": 6.586652867432708,
"formula_full": "La1 Mn7 O12",
"formula_reduced": "LaMn7O12",
"formula_anonymous": "AB7C12",
"energy": -173.51599641,
"energy_per_atom": -8.6757998205,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.59599641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.9998572,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.912000Z",
"spacegroup": 204
},
{
"id": "mp-979980",
"created_at": "2022-09-04T14:40:13.812157Z",
"structure_string": "V2 Pd6\n1.0\n2.763386 -4.786324 0.000000\n2.763386 4.786324 0.000000\n0.000000 0.000000 4.488023\nV Pd\n2 6\ndirect\n0.333333 0.666667 0.750000 V\n0.666667 0.333333 0.250000 V\n0.169463 0.338927 0.250000 Pd\n0.661073 0.830537 0.250000 Pd\n0.169463 0.830537 0.250000 Pd\n0.830537 0.661073 0.750000 Pd\n0.338927 0.169463 0.750000 Pd\n0.830537 0.169463 0.750000 Pd\n",
"nsites": 8,
"nelements": 2,
"elements": [
"V",
"Pd"
],
"chemical_system": "Pd-V",
"density": 10.35591675506404,
"density_atomic": 0.06738469554487492,
"volume": 118.72131995717619,
"volume_molar": 8.936956249938902,
"formula_full": "V2 Pd6",
"formula_reduced": "VPd3",
"formula_anonymous": "AB3",
"energy": -51.2585578,
"energy_per_atom": -6.407319725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -51.2585578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.2082488,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.897000Z",
"spacegroup": 194
},
{
"id": "mp-1521693",
"created_at": "2022-09-04T14:40:13.832945Z",
"structure_string": "Sr1 Nd1 Zr1 Ni1 O6\n1.0\n0.000000 -4.001519 -4.001519\n4.001519 0.000000 -4.001519\n4.001519 -4.001519 0.000000\nSr Nd Zr Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Nd\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.757152 0.242848 0.242848 O\n0.242848 0.757152 0.757152 O\n0.757152 0.242848 0.757152 O\n0.242848 0.757152 0.242848 O\n0.757152 0.757152 0.242848 O\n0.242848 0.242848 0.757152 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Nd",
"Zr",
"Ni",
"O"
],
"chemical_system": "Nd-Ni-O-Sr-Zr",
"density": 6.191111136712412,
"density_atomic": 0.07803606364945695,
"volume": 128.1458793836738,
"volume_molar": 7.717125234624656,
"formula_full": "Sr1 Nd1 Zr1 Ni1 O6",
"formula_reduced": "SrNdZrNiO6",
"formula_anonymous": "ABCDE6",
"energy": -78.96337657,
"energy_per_atom": -7.896337656999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -72.30037657,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.869000Z",
"spacegroup": 216
},
{
"id": "mp-33137",
"created_at": "2022-09-04T14:40:13.837712Z",
"structure_string": "Tc4 O8\n1.0\n4.813419 0.000000 0.000000\n0.000000 5.532753 0.000000\n0.000000 2.636291 4.927251\nTc O\n4 8\ndirect\n0.504859 0.734809 0.780164 Tc\n0.004859 0.265191 0.719836 Tc\n0.495141 0.265191 0.219836 Tc\n0.995141 0.734809 0.280164 Tc\n0.213079 0.607445 0.623805 O\n0.191263 0.105611 0.086793 O\n0.808737 0.894389 0.913207 O\n0.691263 0.894389 0.413207 O\n0.308737 0.105611 0.586793 O\n0.286921 0.607445 0.123805 O\n0.713079 0.392555 0.876195 O\n0.786921 0.392555 0.376195 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Tc",
"O"
],
"chemical_system": "O-Tc",
"density": 6.580346997899599,
"density_atomic": 0.09144955772981596,
"volume": 131.21988009448353,
"volume_molar": 6.585204903660849,
"formula_full": "Tc4 O8",
"formula_reduced": "TcO2",
"formula_anonymous": "AB2",
"energy": -103.62661268,
"energy_per_atom": -8.635551056666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -98.13061268,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:55.685000Z",
"spacegroup": 14
},
{
"id": "mp-862493",
"created_at": "2022-09-04T14:40:26.598433Z",
"structure_string": "Li1 Er2 Al1\n1.0\n0.000000 3.609218 3.609218\n3.609218 0.000000 3.609218\n3.609218 3.609218 0.000000\nLi Er Al\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.750000 0.750000 Er\n0.250000 0.250000 0.250000 Er\n0.500000 0.500000 0.500000 Al\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Er",
"Al"
],
"chemical_system": "Al-Er-Li",
"density": 6.506495989326967,
"density_atomic": 0.04253933062255412,
"volume": 94.03062863145341,
"volume_molar": 14.156642034247465,
"formula_full": "Li1 Er2 Al1",
"formula_reduced": "LiEr2Al",
"formula_anonymous": "ABC2",
"energy": -15.62229883,
"energy_per_atom": -3.9055747075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -15.62229883,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017034,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.535000Z",
"spacegroup": 225
}
]
}