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=is_gap_direct&page=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=56",
"results": [
{
"id": "mp-720197",
"created_at": "2022-09-04T14:40:38.139786Z",
"structure_string": "K16 Ge4 H16 N8 O12\n1.0\n6.535517 0.000000 0.000000\n0.000000 11.112964 0.000000\n0.000000 3.488272 11.943809\nK Ge H N O\n16 4 16 8 12\ndirect\n0.605779 0.367451 0.614386 K\n0.105779 0.632549 0.885614 K\n0.394221 0.632549 0.385614 K\n0.894221 0.367451 0.114386 K\n0.622478 0.487957 0.853201 K\n0.122478 0.512043 0.646799 K\n0.377522 0.512043 0.146799 K\n0.877522 0.487957 0.353201 K\n0.679243 0.151513 0.902428 K\n0.179243 0.848487 0.597572 K\n0.320757 0.848487 0.097572 K\n0.820757 0.151513 0.402428 K\n0.620827 0.805996 0.821976 K\n0.120827 0.194004 0.678024 K\n0.379173 0.194004 0.178024 K\n0.879173 0.805996 0.321976 K\n0.694729 0.696855 0.598987 Ge\n0.194729 0.303145 0.901013 Ge\n0.305271 0.303145 0.401013 Ge\n0.805271 0.696855 0.098987 Ge\n0.681313 0.928588 0.559982 H\n0.181313 0.071412 0.940018 H\n0.318687 0.071412 0.440018 H\n0.818687 0.928588 0.059982 H\n0.572530 0.888000 0.457712 H\n0.072530 0.112000 0.042288 H\n0.427470 0.112000 0.542288 H\n0.927470 0.888000 0.957712 H\n0.694204 0.025806 0.170911 H\n0.194204 0.974194 0.329089 H\n0.305796 0.974194 0.829089 H\n0.805796 0.025806 0.670911 H\n0.581104 0.073327 0.691957 H\n0.081104 0.926673 0.808043 H\n0.418896 0.926673 0.308043 H\n0.918896 0.073327 0.191957 H\n0.701214 0.872129 0.507923 N\n0.201214 0.127871 0.992077 N\n0.298786 0.127871 0.492077 N\n0.798786 0.872129 0.007923 N\n0.724652 0.107090 0.665903 N\n0.224652 0.892910 0.834097 N\n0.275348 0.892910 0.334097 N\n0.775348 0.107090 0.165903 N\n0.731924 0.609211 0.005999 O\n0.231924 0.390789 0.494001 O\n0.268076 0.390789 0.994001 O\n0.768076 0.609211 0.505999 O\n0.622227 0.691859 0.204929 O\n0.122227 0.308141 0.295071 O\n0.377773 0.308141 0.795071 O\n0.877773 0.691859 0.704929 O\n0.551586 0.342865 0.342646 O\n0.051586 0.657135 0.157354 O\n0.448414 0.657135 0.657354 O\n0.948414 0.342865 0.842646 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"K",
"Ge",
"H",
"N",
"O"
],
"chemical_system": "Ge-H-K-N-O",
"density": 2.3665868818180558,
"density_atomic": 0.06455580798234639,
"volume": 867.46648752834,
"volume_molar": 9.3285808794258,
"formula_full": "K16 Ge4 H16 N8 O12",
"formula_reduced": "K4GeH4N2O3",
"formula_anonymous": "AB2C3D4E4",
"energy": -282.76328275000003,
"energy_per_atom": -5.049344334821429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.63128275,
"band_gap": 2.4271000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0040417,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.223000Z",
"spacegroup": 14
},
{
"id": "mp-743867",
"created_at": "2022-09-04T14:40:38.143559Z",
"structure_string": "Ti2 Mn2 O6\n1.0\n3.271871 0.000000 0.000000\n-0.239231 5.952229 0.000000\n-1.629984 -1.201934 5.831567\nTi Mn O\n2 2 6\ndirect\n0.877921 0.573433 0.742940 Ti\n0.122079 0.426567 0.257060 Ti\n0.639148 0.886198 0.219532 Mn\n0.360852 0.113802 0.780468 Mn\n0.417857 0.781538 0.793108 O\n0.277163 0.367020 0.577317 O\n0.065623 0.691067 0.102912 O\n0.582143 0.218462 0.206892 O\n0.722837 0.632980 0.422683 O\n0.934377 0.308933 0.897088 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Mn",
"O"
],
"chemical_system": "Mn-O-Ti",
"density": 4.409899644458129,
"density_atomic": 0.08805193948438692,
"volume": 113.56933258435684,
"volume_molar": 6.839305068422515,
"formula_full": "Ti2 Mn2 O6",
"formula_reduced": "TiMnO3",
"formula_anonymous": "ABC3",
"energy": -91.34469726,
"energy_per_atom": -9.134469726,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.88669726,
"band_gap": 0.96,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0003022,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:07.110000Z",
"spacegroup": 2
},
{
"id": "mp-1222180",
"created_at": "2022-09-04T14:40:36.382047Z",
"structure_string": "Mg3 Si4 O13\n1.0\n4.676559 2.665966 0.000000\n-4.676559 2.665966 0.000000\n0.000000 1.644893 10.198944\nMg Si O\n3 4 13\ndirect\n0.176309 0.824250 0.499563 Mg\n0.824250 0.176309 0.499563 Mg\n0.500453 0.500453 0.500005 Mg\n0.410139 0.742430 0.772146 Si\n0.742430 0.410139 0.772146 Si\n0.589698 0.257560 0.228022 Si\n0.257560 0.589698 0.228022 Si\n0.561485 0.059268 0.827127 O\n0.059268 0.561485 0.827127 O\n0.437627 0.940381 0.173910 O\n0.940381 0.437627 0.173910 O\n0.556373 0.556373 0.825848 O\n0.443823 0.443823 0.174986 O\n0.458148 0.792238 0.611569 O\n0.792238 0.458148 0.611569 O\n0.541703 0.207941 0.389062 O\n0.207941 0.541703 0.389062 O\n0.122201 0.122201 0.583821 O\n0.876977 0.876977 0.415900 O\n0.014996 0.014996 0.970644 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 2.567738058602598,
"density_atomic": 0.07864366935295866,
"volume": 254.311633276399,
"volume_molar": 7.657502262479874,
"formula_full": "Mg3 Si4 O13",
"formula_reduced": "Mg3Si4O13",
"formula_anonymous": "A3B4C13",
"energy": -144.84819669,
"energy_per_atom": -7.2424098345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.91719669,
"band_gap": 0.0486999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3169087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.594000Z",
"spacegroup": 8
},
{
"id": "mp-553881",
"created_at": "2022-09-04T14:40:36.205149Z",
"structure_string": "Si4 O8\n1.0\n4.251799 0.000000 0.000000\n0.000000 4.303705 0.000000\n0.000000 4.187809 7.121797\nSi O\n4 8\ndirect\n0.137794 0.301732 0.120707 Si\n0.547443 0.016979 0.995671 Si\n0.452557 0.016979 0.495671 Si\n0.862206 0.301732 0.620707 Si\n0.247740 0.991808 0.336459 O\n0.715548 0.335126 0.426697 O\n0.284452 0.335126 0.926697 O\n0.691934 0.662061 0.608564 O\n0.784593 0.139663 0.116711 O\n0.215407 0.139663 0.616711 O\n0.752260 0.991808 0.836459 O\n0.308066 0.662061 0.108564 O\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 3.06242374966523,
"density_atomic": 0.09208235875407203,
"volume": 130.31812132494207,
"volume_molar": 6.539950584979658,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -96.16852631,
"energy_per_atom": -8.014043859166668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -90.67252631,
"band_gap": 3.602,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.22e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.127000Z",
"spacegroup": 7
},
{
"id": "mp-773989",
"created_at": "2022-09-04T14:40:38.135636Z",
"structure_string": "Li4 Ti4 Fe4 O16\n1.0\n5.990147 0.000000 0.000000\n0.000000 5.990147 0.000000\n0.000000 0.000000 8.335974\nLi Ti Fe O\n4 4 4 16\ndirect\n0.000000 0.226968 0.000000 Li\n0.000000 0.773032 0.500000 Li\n0.226968 0.000000 0.250000 Li\n0.773032 0.000000 0.750000 Li\n0.220810 0.500000 0.250000 Ti\n0.500000 0.220810 0.000000 Ti\n0.500000 0.779190 0.500000 Ti\n0.779190 0.500000 0.750000 Ti\n0.258605 0.258605 0.625000 Fe\n0.258605 0.741395 0.875000 Fe\n0.741395 0.258605 0.375000 Fe\n0.741395 0.741395 0.125000 Fe\n0.013302 0.266125 0.256931 O\n0.013302 0.733875 0.243069 O\n0.266125 0.013302 0.993069 O\n0.266125 0.986698 0.506931 O\n0.264694 0.485121 0.014651 O\n0.264694 0.514879 0.485349 O\n0.485121 0.264694 0.235349 O\n0.485121 0.735306 0.264651 O\n0.514879 0.264694 0.764651 O\n0.514879 0.735306 0.735349 O\n0.735306 0.514879 0.514651 O\n0.735306 0.485121 0.985349 O\n0.733875 0.013302 0.006931 O\n0.733875 0.986698 0.493069 O\n0.986698 0.266125 0.743069 O\n0.986698 0.733875 0.756931 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8783576770531742,
"density_atomic": 0.09361096440457992,
"volume": 299.11026104790454,
"volume_molar": 6.433157481395808,
"formula_full": "Li4 Ti4 Fe4 O16",
"formula_reduced": "LiTiFeO4",
"formula_anonymous": "ABCD4",
"energy": -225.25155668,
"energy_per_atom": -8.044698452857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.23555668,
"band_gap": 2.0614,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9992109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.996000Z",
"spacegroup": 95
},
{
"id": "mp-1247038",
"created_at": "2022-09-04T14:40:38.135698Z",
"structure_string": "Sm3 Mg2 Mo1 S8\n1.0\n6.886413 0.000076 3.976022\n2.295635 6.277643 3.975832\n-0.000037 -0.000257 7.952109\nSm Mg Mo S\n3 2 1 8\ndirect\n0.500002 0.500018 0.499982 Sm\n0.499998 0.499992 0.000001 Sm\n0.000002 0.499990 0.500012 Sm\n0.874950 0.875129 0.874966 Mg\n0.125052 0.124873 0.125035 Mg\n0.500002 0.999998 0.500005 Mo\n0.731672 0.771675 0.731701 S\n0.268316 0.228336 0.735051 S\n0.253430 0.739654 0.253464 S\n0.735046 0.228326 0.268303 S\n0.746552 0.260347 0.746524 S\n0.264954 0.771673 0.731697 S\n0.268327 0.228314 0.268314 S\n0.731701 0.771670 0.264947 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Sm",
"Mg",
"Mo",
"S"
],
"chemical_system": "Mg-Mo-S-Sm",
"density": 4.116117863522233,
"density_atomic": 0.04072402468394825,
"volume": 343.77741661467536,
"volume_molar": 14.787685664019554,
"formula_full": "Sm3 Mg2 Mo1 S8",
"formula_reduced": "Sm3Mg2MoS8",
"formula_anonymous": "AB2C3D8",
"energy": -86.24660963,
"energy_per_atom": -6.160472116428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -82.22260963,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:08.033000Z",
"spacegroup": 166
},
{
"id": "mp-1187795",
"created_at": "2022-09-04T14:40:38.149116Z",
"structure_string": "Y3 P1\n1.0\n-2.214343 2.214343 5.146359\n2.214343 -2.214343 5.146359\n2.214343 2.214343 -5.146359\nY P\n3 1\ndirect\n0.750000 0.250000 0.500000 Y\n0.250000 0.750000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.000000 0.000000 P\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Y",
"P"
],
"chemical_system": "P-Y",
"density": 4.897398011165119,
"density_atomic": 0.03962872815202949,
"volume": 100.93687550745051,
"volume_molar": 15.196401804511584,
"formula_full": "Y3 P1",
"formula_reduced": "Y3P",
"formula_anonymous": "AB3",
"energy": -26.05339549,
"energy_per_atom": -6.5133488725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.05339549,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002348,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.187000Z",
"spacegroup": 139
},
{
"id": "mp-1047318",
"created_at": "2022-09-04T14:40:38.156406Z",
"structure_string": "Ca2 Ti4 O8\n1.0\n0.000000 4.442215 4.442215\n4.442215 0.000000 4.442215\n4.442215 4.442215 0.000000\nCa Ti O\n2 4 8\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ca\n0.625000 0.625000 0.125000 Ti\n0.625000 0.125000 0.625000 Ti\n0.625000 0.625000 0.625000 Ti\n0.125000 0.625000 0.625000 Ti\n0.857718 0.426846 0.857718 O\n0.857718 0.857718 0.857718 O\n0.426846 0.857718 0.857718 O\n0.392282 0.392282 0.823154 O\n0.823154 0.392282 0.392282 O\n0.392282 0.392282 0.392282 O\n0.857718 0.857718 0.426846 O\n0.392282 0.823154 0.392282 O\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Ti",
"O"
],
"chemical_system": "Ca-O-Ti",
"density": 3.78500733163251,
"density_atomic": 0.07985448574853274,
"volume": 175.3188924675686,
"volume_molar": 7.541393202335727,
"formula_full": "Ca2 Ti4 O8",
"formula_reduced": "CaTi2O4",
"formula_anonymous": "AB2C4",
"energy": -120.85331015,
"energy_per_atom": -8.63237929642857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -115.35731015,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0187592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.795000Z",
"spacegroup": 227
},
{
"id": "mp-1045414",
"created_at": "2022-09-04T14:40:37.444011Z",
"structure_string": "Y2 Ti4 S8\n1.0\n-3.724552 3.724552 5.575105\n3.724552 -3.724552 5.575105\n3.724552 3.724552 -5.575105\nY Ti S\n2 4 8\ndirect\n0.500000 0.500000 0.000000 Y\n0.250000 0.750000 0.500000 Y\n0.375000 0.125000 0.250000 Ti\n0.875000 0.125000 0.250000 Ti\n0.875000 0.625000 0.750000 Ti\n0.875000 0.125000 0.750000 Ti\n0.665955 0.896472 0.769483 S\n0.103528 0.873011 0.769483 S\n0.103528 0.334045 0.230517 S\n0.084045 0.353528 0.730517 S\n0.623011 0.353528 0.269483 S\n0.646472 0.376989 0.730517 S\n0.126989 0.896472 0.230517 S\n0.646472 0.915955 0.269483 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Y",
"Ti",
"S"
],
"chemical_system": "S-Ti-Y",
"density": 3.3591030057574094,
"density_atomic": 0.045255035419482115,
"volume": 309.3578398564915,
"volume_molar": 13.307117548752359,
"formula_full": "Y2 Ti4 S8",
"formula_reduced": "Y(TiS2)2",
"formula_anonymous": "AB2C4",
"energy": -101.11164829,
"energy_per_atom": -7.222260592142858,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.08764829,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.8932164,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.034000Z",
"spacegroup": 141
},
{
"id": "mp-20397",
"created_at": "2022-09-04T14:40:36.381571Z",
"structure_string": "Sr2 In4 Te8\n1.0\n3.624657 -5.966215 0.000000\n3.624657 5.966215 0.000000\n0.000000 0.000000 12.044306\nSr In Te\n2 4 8\ndirect\n0.500000 0.500000 0.250000 Sr\n0.500000 0.500000 0.750000 Sr\n0.231327 0.763539 0.500000 In\n0.768673 0.236461 0.500000 In\n0.763539 0.231327 0.000000 In\n0.236461 0.768673 0.000000 In\n0.656285 0.791518 0.500000 Te\n0.343715 0.208482 0.500000 Te\n0.791518 0.656285 0.000000 Te\n0.208482 0.343715 0.000000 Te\n0.500000 0.000000 0.183413 Te\n0.000000 0.500000 0.316587 Te\n0.500000 0.000000 0.816587 Te\n0.000000 0.500000 0.683413 Te\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Sr",
"In",
"Te"
],
"chemical_system": "In-Sr-Te",
"density": 5.276565931820821,
"density_atomic": 0.026875121967675837,
"volume": 520.9278684144599,
"volume_molar": 22.407863924275965,
"formula_full": "Sr2 In4 Te8",
"formula_reduced": "Sr(InTe2)2",
"formula_anonymous": "AB2C4",
"energy": -53.09218562,
"energy_per_atom": -3.792298972857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -49.71618562,
"band_gap": 0.8837999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013808,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:59.605000Z",
"spacegroup": 66
},
{
"id": "mp-215",
"created_at": "2022-09-04T14:40:39.371392Z",
"structure_string": "Y1 Sb1\n1.0\n0.000000 3.107532 3.107532\n3.107532 0.000000 3.107532\n3.107532 3.107532 0.000000\nY Sb\n1 1\ndirect\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Sb\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Y",
"Sb"
],
"chemical_system": "Sb-Y",
"density": 5.828629006352761,
"density_atomic": 0.03332369658034784,
"volume": 60.01735117164254,
"volume_molar": 18.071646839899113,
"formula_full": "Y1 Sb1",
"formula_reduced": "YSb",
"formula_anonymous": "AB",
"energy": -13.10574592,
"energy_per_atom": -6.55287296,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.91374592,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0027595,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.156000Z",
"spacegroup": 225
},
{
"id": "mp-1104431",
"created_at": "2022-09-04T14:40:38.542077Z",
"structure_string": "Sm1 Mo6 Se8\n1.0\n4.851964 -4.771829 0.000000\n4.851964 4.771829 0.000000\n0.158945 0.000000 6.803429\nSm Mo Se\n1 6 8\ndirect\n0.000000 0.000000 0.000000 Sm\n0.764714 0.577166 0.440262 Mo\n0.440262 0.764714 0.577166 Mo\n0.577166 0.440262 0.764714 Mo\n0.235286 0.422834 0.559738 Mo\n0.559738 0.235286 0.422834 Mo\n0.422834 0.559738 0.235286 Mo\n0.760761 0.760761 0.760761 Se\n0.239239 0.239239 0.239239 Se\n0.244909 0.626040 0.877199 Se\n0.877199 0.244909 0.626040 Se\n0.626040 0.877199 0.244909 Se\n0.755091 0.373960 0.122801 Se\n0.122801 0.755091 0.373960 Se\n0.373960 0.122801 0.755091 Se\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sm",
"Mo",
"Se"
],
"chemical_system": "Mo-Se-Sm",
"density": 7.156261851990029,
"density_atomic": 0.047613594001895125,
"volume": 315.0360798095386,
"volume_molar": 12.647944113944236,
"formula_full": "Sm1 Mo6 Se8",
"formula_reduced": "Sm(Mo3Se4)2",
"formula_anonymous": "AB6C8",
"energy": -112.19695965,
"energy_per_atom": -7.4797973099999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -108.42095965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.3298795,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:02.951000Z",
"spacegroup": 148
}
]
}