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_theoretical&page=12139",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_theoretical&page=12137",
"results": [
{
"id": "mp-772015",
"created_at": "2022-09-04T14:40:24.847919Z",
"structure_string": "Fe1 Sn3 P6 O24\n1.0\n7.899345 -4.401661 0.000000\n7.899345 4.401661 0.000000\n5.446658 0.000000 7.218600\nFe Sn P O\n1 3 6 24\ndirect\n0.855690 0.855690 0.855690 Fe\n0.144436 0.144436 0.144436 Sn\n0.355939 0.355939 0.355939 Sn\n0.643051 0.643051 0.643051 Sn\n0.465425 0.747140 0.038677 P\n0.747140 0.038677 0.465425 P\n0.038677 0.465425 0.747140 P\n0.962918 0.543392 0.244707 P\n0.244707 0.962918 0.543392 P\n0.543392 0.244707 0.962918 P\n0.517477 0.270109 0.131152 O\n0.131152 0.517477 0.270109 O\n0.289787 0.919856 0.061163 O\n0.270109 0.131152 0.517477 O\n0.444180 0.576786 0.216192 O\n0.633796 0.778152 0.005257 O\n0.919856 0.061163 0.289787 O\n0.576786 0.216192 0.444180 O\n0.216192 0.444180 0.576786 O\n0.987187 0.374788 0.219741 O\n0.937881 0.716469 0.072294 O\n0.219741 0.987187 0.374788 O\n0.778152 0.005257 0.633796 O\n0.061163 0.289787 0.919856 O\n0.005257 0.633796 0.778152 O\n0.780863 0.574363 0.409992 O\n0.409992 0.780863 0.574363 O\n0.072294 0.937881 0.716469 O\n0.374788 0.219741 0.987187 O\n0.574363 0.409992 0.780863 O\n0.718714 0.872848 0.489576 O\n0.716469 0.072294 0.937881 O\n0.872848 0.489576 0.718714 O\n0.489576 0.718714 0.872848 O\n",
"nsites": 34,
"nelements": 4,
"elements": [
"Fe",
"Sn",
"P",
"O"
],
"chemical_system": "Fe-O-P-Sn",
"density": 3.247752172472187,
"density_atomic": 0.06773112210533758,
"volume": 501.9848917772561,
"volume_molar": 8.891246110811773,
"formula_full": "Fe1 Sn3 P6 O24",
"formula_reduced": "FeSn3(PO4)6",
"formula_anonymous": "AB3C6D24",
"energy": -250.03517253,
"energy_per_atom": -7.353975662647059,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.29117253,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.9991448,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:48.566000Z",
"spacegroup": 146
},
{
"id": "mp-1035604",
"created_at": "2022-09-04T14:40:24.850810Z",
"structure_string": "Cs1 Mg14 Fe1 O16\n1.0\n8.854854 0.000000 0.000000\n0.000000 8.854854 0.000000\n0.000000 0.000000 4.369158\nCs Mg Fe O\n1 14 1 16\ndirect\n0.500000 0.500000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.248386 0.500000 Mg\n0.000000 0.751614 0.500000 Mg\n0.500000 0.232383 0.500000 Mg\n0.500000 0.767617 0.500000 Mg\n0.248386 0.000000 0.500000 Mg\n0.232383 0.500000 0.500000 Mg\n0.751614 0.000000 0.500000 Mg\n0.767617 0.500000 0.500000 Mg\n0.245613 0.245613 0.000000 Mg\n0.245613 0.754387 0.000000 Mg\n0.754387 0.245613 0.000000 Mg\n0.754387 0.754387 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.241305 0.000000 0.000000 O\n0.213995 0.500000 0.000000 O\n0.758695 0.000000 0.000000 O\n0.786005 0.500000 0.000000 O\n0.249479 0.249479 0.500000 O\n0.249479 0.750521 0.500000 O\n0.750521 0.249479 0.500000 O\n0.750521 0.750521 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.241305 0.000000 O\n0.000000 0.758695 0.000000 O\n0.500000 0.213995 0.000000 O\n0.500000 0.786005 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Fe",
"O"
],
"chemical_system": "Cs-Fe-Mg-O",
"density": 3.805083556215174,
"density_atomic": 0.09340914961996793,
"volume": 342.57886010300865,
"volume_molar": 6.447056615439582,
"formula_full": "Cs1 Mg14 Fe1 O16",
"formula_reduced": "CsMg14FeO16",
"formula_anonymous": "ABC14D16",
"energy": -194.43323473,
"energy_per_atom": -6.0760385853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.18523473,
"band_gap": 2.4704,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.3326383,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.700000Z",
"spacegroup": 123
},
{
"id": "mp-975801",
"created_at": "2022-09-04T14:40:24.858119Z",
"structure_string": "Pr1 Tl1 Ag2\n1.0\n0.000000 3.624543 3.624543\n3.624543 0.000000 3.624543\n3.624543 3.624543 0.000000\nPr Tl Ag\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Tl\n0.250000 0.250000 0.250000 Ag\n0.750000 0.750000 0.750000 Ag\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Pr",
"Tl",
"Ag"
],
"chemical_system": "Ag-Pr-Tl",
"density": 9.782353804434528,
"density_atomic": 0.04200202474605527,
"volume": 95.23350419852487,
"volume_molar": 14.337739183789195,
"formula_full": "Pr1 Tl1 Ag2",
"formula_reduced": "PrTlAg2",
"formula_anonymous": "ABC2",
"energy": -13.83081188,
"energy_per_atom": -3.45770297,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -13.83081188,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003626,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.884000Z",
"spacegroup": 225
},
{
"id": "mp-1250155",
"created_at": "2022-09-04T14:40:24.864602Z",
"structure_string": "Sr4 Ta3 P1 O14\n1.0\n3.912257 0.000000 -0.567746\n-0.033818 5.805844 -0.233032\n-0.040175 -0.584485 13.486440\nSr Ta P O\n4 3 1 14\ndirect\n0.565591 0.808531 0.131182 Sr\n0.444949 0.264318 0.889899 Sr\n0.693637 0.166362 0.387274 Sr\n0.284188 0.720462 0.568377 Sr\n0.055930 0.309162 0.111860 Ta\n0.945644 0.769028 0.891287 Ta\n0.835660 0.232735 0.671320 Ta\n0.166115 0.670266 0.332229 P\n0.792387 0.468676 0.584774 O\n0.199056 0.903627 0.398113 O\n0.902366 0.493007 0.804732 O\n0.107179 0.112899 0.214359 O\n0.348088 0.233962 0.696176 O\n0.657920 0.707617 0.315840 O\n0.453785 0.787997 0.907570 O\n0.550803 0.334568 0.101606 O\n0.006441 0.579613 0.012883 O\n0.001432 0.067445 0.002864 O\n0.106626 0.613579 0.213253 O\n0.898837 0.008177 0.797673 O\n0.197631 0.459396 0.395260 O\n0.785734 0.988170 0.571469 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Sr",
"Ta",
"P",
"O"
],
"chemical_system": "O-P-Sr-Ta",
"density": 6.238359724983016,
"density_atomic": 0.07197684268542692,
"volume": 305.65386281460655,
"volume_molar": 8.366775389578594,
"formula_full": "Sr4 Ta3 P1 O14",
"formula_reduced": "Sr4Ta3PO14",
"formula_anonymous": "AB3C4D14",
"energy": -190.02732085,
"energy_per_atom": -8.637605493181818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -180.40932085,
"band_gap": 1.7480000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0029958,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.818000Z",
"spacegroup": 8
},
{
"id": "mp-1183385",
"created_at": "2022-09-04T14:40:24.885316Z",
"structure_string": "Ba6 Dy2\n1.0\n4.207563 -7.287713 0.000000\n4.207563 7.287713 0.000000\n0.000000 0.000000 6.718830\nBa Dy\n6 2\ndirect\n0.172456 0.344912 0.250000 Ba\n0.655088 0.827544 0.250000 Ba\n0.172456 0.827544 0.250000 Ba\n0.827544 0.655088 0.750000 Ba\n0.344912 0.172456 0.750000 Ba\n0.827544 0.172456 0.750000 Ba\n0.333333 0.666667 0.750000 Dy\n0.666667 0.333333 0.250000 Dy\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ba",
"Dy"
],
"chemical_system": "Ba-Dy",
"density": 4.630301020569985,
"density_atomic": 0.019415315400634892,
"volume": 412.0458429296696,
"volume_molar": 31.017475821191518,
"formula_full": "Ba6 Dy2",
"formula_reduced": "Ba3Dy",
"formula_anonymous": "AB3",
"energy": -18.91908794,
"energy_per_atom": -2.3648859925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -18.91908794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.1479897,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.578000Z",
"spacegroup": 194
},
{
"id": "mp-1246443",
"created_at": "2022-09-04T14:40:24.896958Z",
"structure_string": "Mg2 Mn3 Ga1 S8\n1.0\n6.316351 -0.000124 3.647660\n2.105140 5.957402 3.647992\n-0.000556 0.000015 7.296281\nMg Mn Ga S\n2 3 1 8\ndirect\n0.874585 0.874786 0.874781 Mg\n0.125438 0.125226 0.125208 Mg\n0.500015 0.499948 0.000025 Mn\n0.999974 0.500001 0.500026 Mn\n0.500047 0.999993 0.499972 Mn\n0.499983 0.500030 0.499978 Ga\n0.738551 0.738603 0.738641 S\n0.260651 0.260777 0.714233 S\n0.260712 0.714281 0.260713 S\n0.714297 0.260717 0.260733 S\n0.739272 0.285721 0.739276 S\n0.285731 0.739285 0.739268 S\n0.261418 0.261380 0.261412 S\n0.739332 0.739249 0.285736 S\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Ga",
"S"
],
"chemical_system": "Ga-Mg-Mn-S",
"density": 3.263837997425559,
"density_atomic": 0.050989594879028446,
"volume": 274.56582138404224,
"volume_molar": 11.81052874471229,
"formula_full": "Mg2 Mn3 Ga1 S8",
"formula_reduced": "Mg2Mn3GaS8",
"formula_anonymous": "AB2C3D8",
"energy": -81.40240072,
"energy_per_atom": -5.814457194285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.37840072,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.938506,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.834000Z",
"spacegroup": 166
},
{
"id": "mp-1209321",
"created_at": "2022-09-04T14:40:24.851298Z",
"structure_string": "Rb8 O16 F8\n1.0\n12.173260 0.000000 0.000000\n0.000000 12.173260 0.000000\n0.000000 0.000000 4.343088\nRb O F\n8 16 8\ndirect\n0.733842 0.766158 0.750781 Rb\n0.266158 0.233842 0.750781 Rb\n0.233842 0.733842 0.249219 Rb\n0.766158 0.266158 0.249219 Rb\n0.000000 0.500000 0.258885 Rb\n0.500000 0.000000 0.741115 Rb\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.000000 Rb\n0.294874 0.492579 0.381878 O\n0.705126 0.507421 0.381878 O\n0.507421 0.294874 0.618122 O\n0.205126 0.992579 0.618122 O\n0.492579 0.705126 0.618122 O\n0.794874 0.007421 0.618122 O\n0.992579 0.794874 0.381878 O\n0.007421 0.205126 0.381878 O\n0.215071 0.997864 0.331610 O\n0.784929 0.002136 0.331610 O\n0.002136 0.215071 0.668390 O\n0.284929 0.497864 0.668390 O\n0.997864 0.784929 0.668390 O\n0.715071 0.502136 0.668390 O\n0.497864 0.715071 0.331610 O\n0.502136 0.284929 0.331610 O\n0.169244 0.330756 0.237037 F\n0.830756 0.669244 0.237037 F\n0.669244 0.169244 0.762963 F\n0.330756 0.830756 0.762963 F\n0.620346 0.879654 0.227030 F\n0.379654 0.120346 0.227030 F\n0.120346 0.620346 0.772970 F\n0.879654 0.379654 0.772970 F\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Rb",
"O",
"F"
],
"chemical_system": "F-O-Rb",
"density": 2.816747705469705,
"density_atomic": 0.049720736528316246,
"volume": 643.5946495236614,
"volume_molar": 12.111929911919862,
"formula_full": "Rb8 O16 F8",
"formula_reduced": "RbO2F",
"formula_anonymous": "ABC2",
"energy": -142.00591565,
"energy_per_atom": -4.4376848640625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -135.73391565,
"band_gap": 0.484,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.885000Z",
"spacegroup": 113
},
{
"id": "mp-1222924",
"created_at": "2022-09-04T14:40:24.868871Z",
"structure_string": "La1 Ce1 Os4\n1.0\n0.000000 3.846616 3.846616\n3.846616 0.000000 3.846616\n3.846616 3.846616 0.000000\nLa Ce Os\n1 1 4\ndirect\n0.000000 0.000000 0.000000 La\n0.250000 0.250000 0.250000 Ce\n0.624770 0.624770 0.125691 Os\n0.624770 0.125691 0.624770 Os\n0.125691 0.624770 0.624770 Os\n0.624770 0.624770 0.624770 Os\n",
"nsites": 6,
"nelements": 3,
"elements": [
"La",
"Ce",
"Os"
],
"chemical_system": "Ce-La-Os",
"density": 15.170206679142733,
"density_atomic": 0.0527089971775012,
"volume": 113.83255841113015,
"volume_molar": 11.425261497045796,
"formula_full": "La1 Ce1 Os4",
"formula_reduced": "LaCeOs4",
"formula_anonymous": "ABC4",
"energy": -56.64680202000001,
"energy_per_atom": -9.441133670000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -56.64680202000001,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0042028,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.048000Z",
"spacegroup": 216
},
{
"id": "mp-864886",
"created_at": "2022-09-04T14:40:24.880792Z",
"structure_string": "Dy2 Ni1 Ir1\n1.0\n0.000000 3.411852 3.411852\n3.411852 0.000000 3.411852\n3.411852 3.411852 0.000000\nDy Ni Ir\n2 1 1\ndirect\n0.750000 0.750000 0.750000 Dy\n0.250000 0.250000 0.250000 Dy\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.500000 Ir\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Dy",
"Ni",
"Ir"
],
"chemical_system": "Dy-Ir-Ni",
"density": 12.039361945768077,
"density_atomic": 0.050356952972586196,
"volume": 79.43292363574021,
"volume_molar": 11.958906177818962,
"formula_full": "Dy2 Ni1 Ir1",
"formula_reduced": "Dy2NiIr",
"formula_anonymous": "ABC2",
"energy": -26.45503909,
"energy_per_atom": -6.6137597725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.45503909,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.012772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.700000Z",
"spacegroup": 225
},
{
"id": "mp-1337236",
"created_at": "2022-09-04T14:40:24.918976Z",
"structure_string": "Te6 O18\n1.0\n3.237213 -5.607017 0.000000\n3.237213 5.607017 0.000000\n0.000000 0.000000 11.346960\nTe O\n6 18\ndirect\n0.669490 0.000000 0.502421 Te\n0.669490 0.669490 0.002421 Te\n0.000000 0.330510 0.002421 Te\n0.000000 0.669490 0.502421 Te\n0.330510 0.330510 0.502421 Te\n0.330510 0.000000 0.002421 Te\n0.666667 0.333333 0.027291 O\n0.333333 0.666667 0.527291 O\n0.666667 0.333333 0.527291 O\n0.333333 0.666667 0.027291 O\n0.000000 0.000000 0.958351 O\n0.000000 0.000000 0.458351 O\n0.386216 0.000000 0.847110 O\n0.386216 0.386216 0.347110 O\n0.000000 0.613784 0.347110 O\n0.000000 0.386216 0.847110 O\n0.613784 0.613784 0.847110 O\n0.613784 0.000000 0.347110 O\n0.268644 0.000000 0.157136 O\n0.268644 0.268644 0.657136 O\n0.000000 0.731356 0.657136 O\n0.000000 0.268644 0.157136 O\n0.731356 0.731356 0.157136 O\n0.731356 0.000000 0.657136 O\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Te",
"O"
],
"chemical_system": "O-Te",
"density": 4.247249163225846,
"density_atomic": 0.058263768791655755,
"volume": 411.91980020758905,
"volume_molar": 10.335995911171578,
"formula_full": "Te6 O18",
"formula_reduced": "TeO3",
"formula_anonymous": "AB3",
"energy": -123.38247866,
"energy_per_atom": -5.140936610833333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.01647866,
"band_gap": 0.5688,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.173000Z",
"spacegroup": 185
},
{
"id": "mp-864984",
"created_at": "2022-09-04T14:40:24.932944Z",
"structure_string": "Mn1 V3\n1.0\n0.000000 2.930862 2.930862\n2.930862 0.000000 2.930862\n2.930862 2.930862 0.000000\nMn V\n1 3\ndirect\n0.000000 0.000000 0.000000 Mn\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Mn",
"V"
],
"chemical_system": "Mn-V",
"density": 6.85173011460275,
"density_atomic": 0.07944085054200312,
"volume": 50.351928166794515,
"volume_molar": 7.580659973946134,
"formula_full": "Mn1 V3",
"formula_reduced": "MnV3",
"formula_anonymous": "AB3",
"energy": -36.99999326,
"energy_per_atom": -9.249998315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.99999326,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049736,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.159000Z",
"spacegroup": 225
},
{
"id": "mp-1239084",
"created_at": "2022-09-04T14:40:24.934232Z",
"structure_string": "Li3 As1 F6\n1.0\n-2.662026 -4.358522 2.164820\n-3.168784 4.726501 -2.015934\n0.506077 3.022798 -6.632877\nLi As F\n3 1 6\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 As\n0.995682 0.429216 0.768583 F\n0.004318 0.570784 0.231417 F\n0.877991 0.866951 0.736912 F\n0.122009 0.133049 0.263088 F\n0.489456 0.883613 0.850772 F\n0.510544 0.116387 0.149228 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Li",
"As",
"F"
],
"chemical_system": "As-F-Li",
"density": 2.535216009305163,
"density_atomic": 0.07279388882482463,
"volume": 137.37416919797445,
"volume_molar": 8.272865836982584,
"formula_full": "Li3 As1 F6",
"formula_reduced": "Li3AsF6",
"formula_anonymous": "AB3C6",
"energy": -49.10064249999999,
"energy_per_atom": -4.91006425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -46.3286425,
"band_gap": 3.8182,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.21e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.052000Z",
"spacegroup": 2
}
]
}