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=11486",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=11484",
"results": [
{
"id": "mp-1079702",
"created_at": "2022-09-04T14:40:12.593793Z",
"structure_string": "Cr3 Ga1 P4\n1.0\n5.441136 0.000000 0.000000\n0.000000 5.441136 0.000000\n0.000000 0.000000 5.441136\nCr Ga P\n3 1 4\ndirect\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Ga\n0.745963 0.745963 0.254037 P\n0.745963 0.254037 0.745963 P\n0.254037 0.745963 0.745963 P\n0.254037 0.254037 0.254037 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Cr",
"Ga",
"P"
],
"chemical_system": "Cr-Ga-P",
"density": 3.6037915598329415,
"density_atomic": 0.04966166129343593,
"volume": 161.09006005116075,
"volume_molar": 12.126337708311787,
"formula_full": "Cr3 Ga1 P4",
"formula_reduced": "Cr3GaP4",
"formula_anonymous": "AB3C4",
"energy": -53.50941338,
"energy_per_atom": -6.6886766725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -53.50941338,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.9766071,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.314000Z",
"spacegroup": 215
},
{
"id": "mp-555716",
"created_at": "2022-09-04T14:40:12.616255Z",
"structure_string": "Tm4 Ru4 O14\n1.0\n0.000000 5.065980 5.065980\n5.065980 0.000000 5.065980\n5.065980 5.065980 0.000000\nTm Ru O\n4 4 14\ndirect\n0.125000 0.125000 0.625000 Tm\n0.125000 0.125000 0.125000 Tm\n0.625000 0.125000 0.125000 Tm\n0.125000 0.625000 0.125000 Tm\n0.625000 0.625000 0.625000 Ru\n0.125000 0.625000 0.625000 Ru\n0.625000 0.125000 0.625000 Ru\n0.625000 0.625000 0.125000 Ru\n0.537402 0.537402 0.962598 O\n0.962598 0.537402 0.962598 O\n0.287402 0.287402 0.712598 O\n0.000000 0.000000 0.000000 O\n0.287402 0.712598 0.712598 O\n0.712598 0.712598 0.287402 O\n0.712598 0.287402 0.287402 O\n0.537402 0.962598 0.537402 O\n0.712598 0.287402 0.712598 O\n0.537402 0.962598 0.962598 O\n0.962598 0.962598 0.537402 O\n0.250000 0.250000 0.250000 O\n0.287402 0.712598 0.287402 O\n0.962598 0.537402 0.537402 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Tm",
"Ru",
"O"
],
"chemical_system": "O-Ru-Tm",
"density": 8.327393581301234,
"density_atomic": 0.08460621613864946,
"volume": 260.02817528143834,
"volume_molar": 7.1178466959580655,
"formula_full": "Tm4 Ru4 O14",
"formula_reduced": "Tm2Ru2O7",
"formula_anonymous": "A2B2C7",
"energy": -181.72830787,
"energy_per_atom": -8.260377630454546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.11030787,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.1244998,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:48.967000Z",
"spacegroup": 227
},
{
"id": "mp-510374",
"created_at": "2022-09-04T14:40:12.686041Z",
"structure_string": "Gd1 As1\n1.0\n0.000000 2.948543 2.948543\n2.948543 0.000000 2.948543\n2.948543 2.948543 0.000000\nGd As\n1 1\ndirect\n0.500000 0.500000 0.500000 Gd\n0.000000 0.000000 0.000000 As\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Gd",
"As"
],
"chemical_system": "As-Gd",
"density": 7.51979149854793,
"density_atomic": 0.039010148446887195,
"volume": 51.26871031324131,
"volume_molar": 15.437369504500143,
"formula_full": "Gd1 As1",
"formula_reduced": "GdAs",
"formula_anonymous": "AB",
"energy": -21.80053485,
"energy_per_atom": -10.900267425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.80053485,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9972229,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.701000Z",
"spacegroup": 225
},
{
"id": "mp-2472",
"created_at": "2022-09-04T14:40:12.703628Z",
"structure_string": "Sr1 O1\n1.0\n0.000000 2.603076 2.603076\n2.603076 0.000000 2.603076\n2.603076 2.603076 0.000000\nSr O\n1 1\ndirect\n0.500000 0.500000 0.500000 Sr\n0.000000 0.000000 0.000000 O\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Sr",
"O"
],
"chemical_system": "O-Sr",
"density": 4.877526423806916,
"density_atomic": 0.05669430761987697,
"volume": 35.27691022191445,
"volume_molar": 10.622125946712583,
"formula_full": "Sr1 O1",
"formula_reduced": "SrO",
"formula_anonymous": "AB",
"energy": -12.79163579,
"energy_per_atom": -6.395817895,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.10463579,
"band_gap": 3.2748,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:50.649000Z",
"spacegroup": 225
},
{
"id": "mp-1196365",
"created_at": "2022-09-04T14:40:12.429874Z",
"structure_string": "Sb4 P4 C12 Cl20 O4\n1.0\n15.552165 0.000000 0.000000\n0.000000 8.059029 0.000000\n0.000000 0.000000 10.009682\nSb P C Cl O\n4 4 12 20 4\ndirect\n0.347850 0.750000 0.597375 Sb\n0.847850 0.750000 0.902625 Sb\n0.652150 0.250000 0.402625 Sb\n0.152150 0.250000 0.097375 Sb\n0.430414 0.750000 0.264309 P\n0.930414 0.750000 0.235691 P\n0.569586 0.250000 0.735691 P\n0.069586 0.250000 0.764309 P\n0.975057 0.750000 0.391541 C\n0.475057 0.750000 0.108459 C\n0.024943 0.250000 0.608459 C\n0.524943 0.250000 0.891541 C\n0.380499 0.837921 0.113867 C\n0.880499 0.662079 0.386133 C\n0.619501 0.337921 0.886133 C\n0.119501 0.162079 0.613867 C\n0.619501 0.162079 0.886133 C\n0.119501 0.337921 0.613867 C\n0.380499 0.662079 0.113867 C\n0.880499 0.837921 0.386133 C\n0.243657 0.750000 0.421176 Cl\n0.743657 0.750000 0.078824 Cl\n0.756343 0.250000 0.578824 Cl\n0.256343 0.250000 0.921176 Cl\n0.480980 0.750000 0.714453 Cl\n0.980980 0.750000 0.785547 Cl\n0.519020 0.250000 0.285547 Cl\n0.019020 0.250000 0.214453 Cl\n0.257450 0.750000 0.783290 Cl\n0.757450 0.750000 0.716710 Cl\n0.742550 0.250000 0.216710 Cl\n0.242550 0.250000 0.283290 Cl\n0.356633 0.042980 0.575176 Cl\n0.856633 0.457020 0.924824 Cl\n0.643367 0.542980 0.424824 Cl\n0.143367 0.957020 0.075176 Cl\n0.643367 0.957020 0.424824 Cl\n0.143367 0.542980 0.075176 Cl\n0.356633 0.457020 0.575176 Cl\n0.856633 0.042980 0.924824 Cl\n0.445290 0.750000 0.412153 O\n0.945290 0.750000 0.087847 O\n0.554710 0.250000 0.587847 O\n0.054710 0.250000 0.912153 O\n",
"nsites": 44,
"nelements": 5,
"elements": [
"Sb",
"P",
"C",
"Cl",
"O"
],
"chemical_system": "C-Cl-O-P-Sb",
"density": 2.0226139619513095,
"density_atomic": 0.03507186188523336,
"volume": 1254.5669843244261,
"volume_molar": 17.170861301023653,
"formula_full": "Sb4 P4 C12 Cl20 O4",
"formula_reduced": "SbPC3Cl5O",
"formula_anonymous": "ABCD3E5",
"energy": -195.45880271,
"energy_per_atom": -4.442245516136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.43080271,
"band_gap": 0.4217,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.2745367,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:46.805000Z",
"spacegroup": 62
},
{
"id": "mp-1208726",
"created_at": "2022-09-04T14:40:12.437806Z",
"structure_string": "Sr3 Mo2 O7\n1.0\n-2.014134 2.014134 10.660925\n2.014134 -2.014134 10.660925\n2.014134 2.014134 -10.660925\nSr Mo O\n3 2 7\ndirect\n0.311311 0.311311 0.000000 Sr\n0.688689 0.688689 0.000000 Sr\n0.500000 0.500000 0.000000 Sr\n0.099027 0.099027 0.000000 Mo\n0.900973 0.900973 0.000000 Mo\n0.597441 0.097441 0.500000 O\n0.402559 0.902559 0.500000 O\n0.097441 0.597441 0.500000 O\n0.902559 0.402559 0.500000 O\n0.198263 0.198263 0.000000 O\n0.801737 0.801737 0.000000 O\n0.000000 0.000000 0.000000 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Sr",
"density": 5.439990533712807,
"density_atomic": 0.0693664781474698,
"volume": 172.99422315327266,
"volume_molar": 8.681629687465492,
"formula_full": "Sr3 Mo2 O7",
"formula_reduced": "Sr3Mo2O7",
"formula_anonymous": "A2B3C7",
"energy": -93.04185779,
"energy_per_atom": -7.7534881491666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.82885779,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.000109,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.281000Z",
"spacegroup": 139
},
{
"id": "mp-1337089",
"created_at": "2022-09-04T14:41:11.756621Z",
"structure_string": "Ca4 Cu2 Rh2 O12\n1.0\n4.639879 4.545319 0.000000\n-4.639879 4.545319 0.000000\n0.000000 0.214911 6.358469\nCa Cu Rh O\n4 2 2 12\ndirect\n0.386468 0.241320 0.621773 Ca\n0.098698 0.901302 0.000000 Ca\n0.758680 0.613532 0.378227 Ca\n0.898747 0.101253 0.500000 Ca\n0.313625 0.686375 0.500000 Cu\n0.666839 0.333161 0.000000 Cu\n0.000970 0.499014 0.760197 Rh\n0.500986 0.999030 0.239803 Rh\n0.078851 0.209206 0.799233 O\n0.880860 0.517351 0.043357 O\n0.221455 0.071295 0.320964 O\n0.790794 0.921149 0.200767 O\n0.624066 0.291609 0.291399 O\n0.285265 0.614221 0.784764 O\n0.522184 0.884309 0.535067 O\n0.928705 0.778545 0.679036 O\n0.115691 0.477816 0.464933 O\n0.708391 0.375934 0.708601 O\n0.385779 0.714735 0.215236 O\n0.482649 0.119140 0.956643 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"Cu",
"Rh",
"O"
],
"chemical_system": "Ca-Cu-O-Rh",
"density": 4.24246060519468,
"density_atomic": 0.07457210773743739,
"volume": 268.19679109002055,
"volume_molar": 8.075594136622087,
"formula_full": "Ca4 Cu2 Rh2 O12",
"formula_reduced": "Ca2CuRhO6",
"formula_anonymous": "ABC2D6",
"energy": -127.5980905,
"energy_per_atom": -6.379904525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -119.3540905,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001389,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.235000Z",
"spacegroup": 5
},
{
"id": "mp-382",
"created_at": "2022-09-04T14:41:11.773078Z",
"structure_string": "Th6 As8\n1.0\n-4.450441 4.450441 4.450441\n4.450441 -4.450441 4.450441\n4.450441 4.450441 -4.450441\nTh As\n6 8\ndirect\n0.875000 0.125000 0.750000 Th\n0.375000 0.250000 0.625000 Th\n0.125000 0.750000 0.875000 Th\n0.750000 0.875000 0.125000 Th\n0.250000 0.625000 0.375000 Th\n0.625000 0.375000 0.250000 Th\n0.658016 0.658016 0.658016 As\n0.500000 0.000000 0.341984 As\n0.000000 0.341984 0.500000 As\n0.341984 0.500000 0.000000 As\n0.000000 0.841984 0.500000 As\n0.841984 0.500000 0.000000 As\n0.158016 0.158016 0.158016 As\n0.500000 0.000000 0.841984 As\n",
"nsites": 14,
"nelements": 2,
"elements": [
"Th",
"As"
],
"chemical_system": "As-Th",
"density": 9.379557128777286,
"density_atomic": 0.0397062525519264,
"volume": 352.58930521562837,
"volume_molar": 15.166731617707972,
"formula_full": "Th6 As8",
"formula_reduced": "Th3As4",
"formula_anonymous": "A3B4",
"energy": -100.51044603,
"energy_per_atom": -7.179317573571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.51044603,
"band_gap": 0.2713000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0045351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:14.639000Z",
"spacegroup": 220
},
{
"id": "mp-1183380",
"created_at": "2022-09-04T14:41:11.775480Z",
"structure_string": "Ba6 La2\n1.0\n4.310565 -7.466118 0.000000\n4.310565 7.466118 0.000000\n0.000000 0.000000 6.797502\nBa La\n6 2\ndirect\n0.172745 0.345490 0.250000 Ba\n0.654510 0.827255 0.250000 Ba\n0.172745 0.827255 0.250000 Ba\n0.827255 0.654510 0.750000 Ba\n0.345490 0.172745 0.750000 Ba\n0.827255 0.172745 0.750000 Ba\n0.333333 0.666667 0.750000 La\n0.666667 0.333333 0.250000 La\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"La"
],
"chemical_system": "Ba-La",
"density": 4.181506840866934,
"density_atomic": 0.018284437294897312,
"volume": 437.53055513677646,
"volume_molar": 32.93588237293262,
"formula_full": "Ba6 La2",
"formula_reduced": "Ba3La",
"formula_anonymous": "AB3",
"energy": -19.98762003,
"energy_per_atom": -2.49845250375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.98762003,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.6639184,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.764000Z",
"spacegroup": 194
},
{
"id": "mp-1017447",
"created_at": "2022-09-04T14:41:11.778289Z",
"structure_string": "Hg1 Ge1 O3\n1.0\n3.820310 0.000000 0.000000\n0.000000 3.820310 0.000000\n0.000000 0.000000 3.820310\nHg Ge O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Hg\n0.500000 0.500000 0.500000 Ge\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Hg",
"Ge",
"O"
],
"chemical_system": "Ge-Hg-O",
"density": 9.566805527650766,
"density_atomic": 0.08967557881121377,
"volume": 55.756540033335796,
"volume_molar": 6.715474647426465,
"formula_full": "Hg1 Ge1 O3",
"formula_reduced": "HgGeO3",
"formula_anonymous": "ABC3",
"energy": -25.6403941,
"energy_per_atom": -5.128078820000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.5793941,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.179000Z",
"spacegroup": 221
},
{
"id": "mp-1210171",
"created_at": "2022-09-04T14:41:11.780402Z",
"structure_string": "Pu8 Ni2\n1.0\n0.000000 5.110898 5.110898\n5.110898 0.000000 5.110898\n5.110898 5.110898 0.000000\nPu Ni\n8 2\ndirect\n0.392581 0.392581 0.392581 Pu\n0.392581 0.392581 0.822258 Pu\n0.392581 0.822258 0.392581 Pu\n0.857419 0.857419 0.427742 Pu\n0.857419 0.857419 0.857419 Pu\n0.822258 0.392581 0.392581 Pu\n0.857419 0.427742 0.857419 Pu\n0.427742 0.857419 0.857419 Pu\n0.000000 0.000000 0.000000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 10,
"nelements": 2,
"elements": [
"Pu",
"Ni"
],
"chemical_system": "Ni-Pu",
"density": 12.86972109719606,
"density_atomic": 0.037452288772712665,
"volume": 267.00637872059485,
"volume_molar": 16.079499964732907,
"formula_full": "Pu8 Ni2",
"formula_reduced": "Pu4Ni",
"formula_anonymous": "AB4",
"energy": -121.05428382,
"energy_per_atom": -12.105428382,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.05428382,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 45.7642426,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:12.452000Z",
"spacegroup": 227
},
{
"id": "mp-1025774",
"created_at": "2022-09-04T14:41:11.781798Z",
"structure_string": "Te2 Mo2 W1 Se4\n1.0\n1.701585 -2.947232 0.000000\n1.701585 2.947232 0.000000\n0.000000 0.000000 31.417398\nTe Mo W Se\n2 2 1 4\ndirect\n0.333333 0.666667 0.059895 Te\n0.333333 0.666667 0.940105 Te\n0.333333 0.666667 0.768655 Mo\n0.333333 0.666667 0.231345 Mo\n0.666667 0.333333 0.000000 W\n0.666667 0.333333 0.716189 Se\n0.666667 0.333333 0.178827 Se\n0.666667 0.333333 0.821173 Se\n0.666667 0.333333 0.283811 Se\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"Se"
],
"chemical_system": "Mo-Se-Te-W",
"density": 4.989084005421542,
"density_atomic": 0.028561060394446777,
"volume": 315.1143506474956,
"volume_molar": 21.085144167724618,
"formula_full": "Te2 Mo2 W1 Se4",
"formula_reduced": "Te2Mo2WSe4",
"formula_anonymous": "AB2C2D4",
"energy": -61.69416973,
"energy_per_atom": -6.854907747777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -58.96216973,
"band_gap": 0.6494,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:17.624000Z",
"spacegroup": 187
}
]
}