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{
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"results": [
{
"id": "mp-1233864",
"created_at": "2022-09-04T14:39:05.133198Z",
"structure_string": "Sr2 Pr2 Mg1 Fe2 Ru2 O12\n1.0\n0.287849 -6.109508 -0.093565\n-5.640918 0.287154 0.135921\n0.197459 -0.134365 -7.863947\nSr Pr Mg Fe Ru O\n2 2 1 2 2 12\ndirect\n0.552033 0.510318 0.754699 Sr\n0.882937 0.088550 0.209936 Sr\n0.088584 0.994397 0.751702 Pr\n0.430798 0.436176 0.254126 Pr\n0.204863 0.868022 0.351112 Mg\n0.975423 0.550473 0.991152 Fe\n0.581685 0.969298 0.523884 Fe\n0.994189 0.482453 0.507068 Ru\n0.495617 0.992949 0.996183 Ru\n0.976809 0.393736 0.754262 O\n0.486720 0.073091 0.748827 O\n0.040227 0.580537 0.248348 O\n0.505777 0.884896 0.255903 O\n0.179108 0.187710 0.446560 O\n0.693078 0.328181 0.040169 O\n0.797178 0.818414 0.946689 O\n0.306975 0.695208 0.539349 O\n0.828634 0.793679 0.546890 O\n0.273009 0.704386 0.946525 O\n0.229630 0.172241 0.047461 O\n0.691011 0.296716 0.455827 O\n",
"nsites": 21,
"nelements": 6,
"elements": [
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"Pr",
"Mg",
"Fe",
"Ru",
"O"
],
"chemical_system": "Fe-Mg-O-Pr-Ru-Sr",
"density": 6.068111656489792,
"density_atomic": 0.07773669075813215,
"volume": 270.1427060400453,
"volume_molar": 7.746844766954548,
"formula_full": "Sr2 Pr2 Mg1 Fe2 Ru2 O12",
"formula_reduced": "Sr2Pr2MgFe2(RuO6)2",
"formula_anonymous": "AB2C2D2E2F12",
"energy": -158.6714932,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:33.019000Z",
"spacegroup": 1
},
{
"id": "mp-2437",
"created_at": "2022-09-04T14:39:05.129790Z",
"structure_string": "Ir2 F6\n1.0\n4.925030 -2.515101 0.000000\n4.925030 2.515101 0.000000\n3.640625 0.000000 4.162632\nIr F\n2 6\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 Ir\n0.410569 0.089431 0.750000 F\n0.589431 0.910569 0.250000 F\n0.750000 0.410569 0.089431 F\n0.089431 0.750000 0.410569 F\n0.910569 0.250000 0.589431 F\n0.250000 0.589431 0.910569 F\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ir",
"F"
],
"chemical_system": "F-Ir",
"density": 8.025758447827224,
"density_atomic": 0.07757605002235374,
"volume": 103.12461123883956,
"volume_molar": 7.762886558757123,
"formula_full": "Ir2 F6",
"formula_reduced": "IrF3",
"formula_anonymous": "AB3",
"energy": -42.02506336,
"energy_per_atom": -5.25313292,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -39.25306336,
"band_gap": 1.1410999999999998,
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"is_magnetic": false,
"total_magnetization": 0.000121,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.841000Z",
"spacegroup": 167
},
{
"id": "mp-1225525",
"created_at": "2022-09-04T14:39:05.125106Z",
"structure_string": "Er2 Mn3 Ga1\n1.0\n4.543114 -2.684209 0.000000\n4.543114 2.684209 0.000000\n2.957202 0.000000 4.370334\nEr Mn Ga\n2 3 1\ndirect\n0.623498 0.623498 0.623498 Er\n0.376502 0.376502 0.376502 Er\n0.000000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Ga\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Mn",
"Ga"
],
"chemical_system": "Er-Ga-Mn",
"density": 8.865206509428775,
"density_atomic": 0.05629070176270139,
"volume": 106.58953987274045,
"volume_molar": 10.698286877621259,
"formula_full": "Er2 Mn3 Ga1",
"formula_reduced": "Er2Mn3Ga",
"formula_anonymous": "AB2C3",
"energy": -40.12594282,
"energy_per_atom": -6.687657136666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.12594282,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4541471,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.963000Z",
"spacegroup": 166
},
{
"id": "mp-1226956",
"created_at": "2022-09-04T14:39:05.123831Z",
"structure_string": "Cd10 P6 O26\n1.0\n0.000000 0.000000 -6.697285\n-4.780709 -8.280546 0.000000\n-4.780756 8.280574 0.000000\nCd P O\n10 6 26\ndirect\n0.500410 0.666669 0.333336 Cd\n0.000410 0.333331 0.666664 Cd\n0.497776 0.333331 0.666664 Cd\n0.997776 0.666669 0.333336 Cd\n0.746735 0.002624 0.757801 Cd\n0.746735 0.242191 0.244815 Cd\n0.746735 0.755183 0.997370 Cd\n0.246735 0.997376 0.242199 Cd\n0.246735 0.757809 0.755185 Cd\n0.246735 0.244817 0.002630 Cd\n0.747125 0.369909 0.975187 P\n0.747124 0.024815 0.394721 P\n0.747125 0.605276 0.630093 P\n0.247125 0.630091 0.024813 P\n0.247124 0.975185 0.605279 P\n0.247125 0.394724 0.369907 P\n0.747438 0.489064 0.160473 O\n0.747439 0.839526 0.328601 O\n0.747438 0.671407 0.510939 O\n0.247438 0.510936 0.839527 O\n0.247439 0.160474 0.671399 O\n0.247438 0.328593 0.489061 O\n0.559748 0.259949 0.919605 O\n0.559748 0.080385 0.340337 O\n0.559748 0.659655 0.740047 O\n0.059748 0.740051 0.080395 O\n0.059748 0.919615 0.659663 O\n0.059748 0.340345 0.259953 O\n0.430384 0.744877 0.077645 O\n0.430382 0.922364 0.667238 O\n0.430383 0.332768 0.255125 O\n0.930384 0.255123 0.922355 O\n0.930382 0.077636 0.332762 O\n0.930383 0.667232 0.744875 O\n0.751564 0.463126 0.878065 O\n0.751564 0.121944 0.585066 O\n0.751564 0.414934 0.536875 O\n0.251564 0.536874 0.121935 O\n0.251564 0.878056 0.414934 O\n0.251564 0.585066 0.463125 O\n0.740832 0.999999 0.999991 O\n0.240832 0.000001 0.000009 O\n",
"nsites": 42,
"nelements": 3,
"elements": [
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"P",
"O"
],
"chemical_system": "Cd-O-P",
"density": 5.404942784636075,
"density_atomic": 0.07920751018728815,
"volume": 530.2527487695288,
"volume_molar": 7.602992122540522,
"formula_full": "Cd10 P6 O26",
"formula_reduced": "Cd5P3O13",
"formula_anonymous": "A3B5C13",
"energy": -258.74921267,
"energy_per_atom": -6.160695539761905,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -240.88721267,
"band_gap": 0.1273000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0018804,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.304000Z",
"spacegroup": 173
},
{
"id": "mp-1517283",
"created_at": "2022-09-04T14:39:05.114072Z",
"structure_string": "Ba1 Ca1 Dy1 Fe1 O6\n1.0\n0.000000 -4.090823 -4.090823\n4.090823 0.000000 -4.090823\n4.090823 -4.090823 0.000000\nBa Ca Dy Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Dy\n0.500000 0.500000 0.500000 Fe\n0.731074 0.268926 0.268926 O\n0.268926 0.731074 0.731074 O\n0.731074 0.268926 0.731074 O\n0.268926 0.731074 0.268926 O\n0.731074 0.731074 0.268926 O\n0.268926 0.268926 0.731074 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Dy",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Dy-Fe-O",
"density": 5.963870765316253,
"density_atomic": 0.07303616098784853,
"volume": 136.91847798056858,
"volume_molar": 8.245423470439446,
"formula_full": "Ba1 Ca1 Dy1 Fe1 O6",
"formula_reduced": "BaCaDyFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.96519682,
"energy_per_atom": -7.2965196820000005,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -66.58719682,
"band_gap": 0.1723000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.782000Z",
"spacegroup": 216
},
{
"id": "mp-560471",
"created_at": "2022-09-04T14:39:05.112318Z",
"structure_string": "Zn8 B8 Pb4 O24\n1.0\n5.033788 0.000000 0.000000\n0.000000 10.741170 0.000000\n0.000000 0.000000 11.523021\nZn B Pb O\n8 8 4 24\ndirect\n0.181173 0.849585 0.500729 Zn\n0.681173 0.150415 0.000729 Zn\n0.318827 0.349585 0.500729 Zn\n0.818827 0.150415 0.499271 Zn\n0.318827 0.849585 0.999271 Zn\n0.818827 0.650415 0.000729 Zn\n0.681173 0.650415 0.499271 Zn\n0.181173 0.349585 0.999271 Zn\n0.693729 0.415944 0.101710 B\n0.306271 0.084056 0.601710 B\n0.306271 0.584056 0.898290 B\n0.806271 0.915944 0.101710 B\n0.193729 0.084056 0.898290 B\n0.693729 0.915944 0.398290 B\n0.806271 0.415944 0.398290 B\n0.193729 0.584056 0.601710 B\n0.250000 0.559410 0.250000 Pb\n0.750000 0.440590 0.750000 Pb\n0.250000 0.059410 0.250000 Pb\n0.750000 0.940590 0.750000 Pb\n0.660384 0.522526 0.376525 O\n0.339616 0.477474 0.623475 O\n0.318148 0.186865 0.946811 O\n0.318148 0.686865 0.553189 O\n0.339616 0.977474 0.876525 O\n0.681852 0.813135 0.053189 O\n0.839616 0.022526 0.376525 O\n0.681852 0.313135 0.446811 O\n0.577971 0.589439 0.875356 O\n0.922029 0.089439 0.875356 O\n0.660384 0.022526 0.123475 O\n0.160384 0.477474 0.876525 O\n0.181852 0.686865 0.946811 O\n0.922029 0.589439 0.624644 O\n0.181852 0.186865 0.553189 O\n0.577971 0.089439 0.624644 O\n0.077971 0.910561 0.124644 O\n0.422029 0.910561 0.375356 O\n0.160384 0.977474 0.623475 O\n0.818148 0.313135 0.053189 O\n0.077971 0.410561 0.375356 O\n0.839616 0.522526 0.123475 O\n0.818148 0.813135 0.446811 O\n0.422029 0.410561 0.124644 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
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"B",
"Pb",
"O"
],
"chemical_system": "B-O-Pb-Zn",
"density": 4.857520431067896,
"density_atomic": 0.07062196736176793,
"volume": 623.0356027127608,
"volume_molar": 8.5272911318811,
"formula_full": "Zn8 B8 Pb4 O24",
"formula_reduced": "Zn2B2PbO6",
"formula_anonymous": "AB2C2D6",
"energy": -296.35504012,
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"energy_above_hull": null,
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"energy_uncorrected": -279.86704012,
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"updated_at": "2021-11-28T01:34:23.132000Z",
"spacegroup": 56
},
{
"id": "mp-23764",
"created_at": "2022-09-04T14:39:05.097011Z",
"structure_string": "Mg3 Si2 H4 O9\n1.0\n2.685694 -4.651758 0.000000\n2.685694 4.651758 0.000000\n0.000000 0.000000 7.377575\nMg Si H O\n3 2 4 9\ndirect\n0.331419 0.000000 0.458842 Mg\n0.000000 0.331419 0.458842 Mg\n0.668581 0.668581 0.458842 Mg\n0.333333 0.666667 0.077194 Si\n0.666667 0.333333 0.077194 Si\n0.000000 0.000000 0.176963 H\n0.349481 0.349481 0.722802 H\n0.000000 0.650519 0.722802 H\n0.650519 0.000000 0.722802 H\n0.000000 0.000000 0.308063 O\n0.333333 0.666667 0.295373 O\n0.666667 0.333333 0.295373 O\n0.511409 0.000000 0.994115 O\n0.000000 0.511409 0.994115 O\n0.488591 0.488591 0.994115 O\n0.664647 0.000000 0.591488 O\n0.000000 0.664647 0.591488 O\n0.335353 0.335353 0.591488 O\n",
"nsites": 18,
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"elements": [
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"Si",
"H",
"O"
],
"chemical_system": "H-Mg-O-Si",
"density": 2.4962479628454,
"density_atomic": 0.09764617463026136,
"volume": 184.33901858579978,
"volume_molar": 6.167308430466346,
"formula_full": "Mg3 Si2 H4 O9",
"formula_reduced": "Mg3Si2H4O9",
"formula_anonymous": "A2B3C4D9",
"energy": -120.39778216,
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"band_gap": 4.4559,
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"updated_at": "2021-11-28T01:34:23.701000Z",
"spacegroup": 157
}
]
}