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=-updated_at&page=10179",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-updated_at&page=10177",
"results": [
{
"id": "mp-7375",
"created_at": "2022-09-04T14:41:06.096322Z",
"structure_string": "K1 Nb1 O3\n1.0\n2.897214 -2.886959 0.000000\n2.897214 2.886959 0.000000\n0.020473 0.000000 4.089983\nK Nb O\n1 1 3\ndirect\n0.987016 0.987016 0.987016 K\n0.499949 0.499949 0.499949 Nb\n0.470223 0.470223 0.966088 O\n0.470223 0.966088 0.470223 O\n0.966088 0.470223 0.470223 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"K",
"Nb",
"O"
],
"chemical_system": "K-Nb-O",
"density": 4.368736603849283,
"density_atomic": 0.07307979400339766,
"volume": 68.41836472291558,
"volume_molar": 8.24050045860832,
"formula_full": "K1 Nb1 O3",
"formula_reduced": "KNbO3",
"formula_anonymous": "ABC3",
"energy": -40.33719618,
"energy_per_atom": -8.067439236,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.27619618,
"band_gap": 2.3981000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 6.81e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.595000Z",
"spacegroup": 160
},
{
"id": "mp-1212457",
"created_at": "2022-09-04T14:40:19.689249Z",
"structure_string": "Li12 Gd12 Te8 O48\n1.0\n-6.259570 6.259570 6.259570\n6.259570 -6.259570 6.259570\n6.259570 6.259570 -6.259570\nLi Gd Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Gd\n0.750000 0.625000 0.875000 Gd\n0.750000 0.125000 0.375000 Gd\n0.125000 0.250000 0.375000 Gd\n0.375000 0.750000 0.125000 Gd\n0.250000 0.875000 0.625000 Gd\n0.875000 0.750000 0.625000 Gd\n0.625000 0.250000 0.875000 Gd\n0.375000 0.125000 0.250000 Gd\n0.625000 0.875000 0.750000 Gd\n0.125000 0.375000 0.750000 Gd\n0.875000 0.625000 0.250000 Gd\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.473987 0.381237 0.302550 O\n0.526013 0.618763 0.697450 O\n0.578687 0.171437 0.197450 O\n0.921313 0.118763 0.592750 O\n0.302550 0.473987 0.381237 O\n0.328563 0.921313 0.302550 O\n0.421313 0.828563 0.802550 O\n0.078687 0.881237 0.407250 O\n0.697450 0.526013 0.618763 O\n0.671437 0.078687 0.697450 O\n0.026013 0.328563 0.907250 O\n0.197450 0.578687 0.171437 O\n0.118763 0.026013 0.197450 O\n0.973987 0.671437 0.092750 O\n0.802550 0.421313 0.828563 O\n0.881237 0.973987 0.802550 O\n0.592750 0.921313 0.118763 O\n0.171437 0.473987 0.592750 O\n0.407250 0.078687 0.881237 O\n0.828563 0.526013 0.407250 O\n0.907250 0.026013 0.328563 O\n0.381237 0.578687 0.907250 O\n0.092750 0.973987 0.671437 O\n0.618763 0.421313 0.092750 O\n0.381237 0.302550 0.473987 O\n0.578687 0.907250 0.381237 O\n0.618763 0.697450 0.526013 O\n0.421313 0.092750 0.618763 O\n0.118763 0.592750 0.921313 O\n0.026013 0.197450 0.118763 O\n0.881237 0.407250 0.078687 O\n0.973987 0.802550 0.881237 O\n0.328563 0.907250 0.026013 O\n0.921313 0.302550 0.328563 O\n0.671437 0.092750 0.973987 O\n0.078687 0.697450 0.671437 O\n0.171437 0.197450 0.578687 O\n0.473987 0.592750 0.171437 O\n0.828563 0.802550 0.421313 O\n0.526013 0.407250 0.828563 O\n0.302550 0.328563 0.921313 O\n0.697450 0.671437 0.078687 O\n0.197450 0.118763 0.026013 O\n0.802550 0.881237 0.973987 O\n0.907250 0.381237 0.578687 O\n0.092750 0.618763 0.421313 O\n0.592750 0.171437 0.473987 O\n0.407250 0.828563 0.526013 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Li",
"Gd",
"Te",
"O"
],
"chemical_system": "Gd-Li-O-Te",
"density": 6.362608952418905,
"density_atomic": 0.08154484175854063,
"volume": 981.0553098733701,
"volume_molar": 7.385066461753566,
"formula_full": "Li12 Gd12 Te8 O48",
"formula_reduced": "Li3Gd3(TeO6)2",
"formula_anonymous": "A2B3C3D12",
"energy": -674.7263241400001,
"energy_per_atom": -8.43407905175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -641.75032414,
"band_gap": 2.8187,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 83.9638941,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.592000Z",
"spacegroup": 230
},
{
"id": "mp-769515",
"created_at": "2022-09-04T14:40:31.829711Z",
"structure_string": "Na8 Fe4 P4 C4 O28\n1.0\n-8.936439 5.218552 0.070615\n-0.080340 -5.224774 6.528896\n-0.010871 5.248528 6.546781\nNa Fe P C O\n8 4 4 4 28\ndirect\n0.918501 0.706366 0.549733 Na\n0.919006 0.209628 0.055852 Na\n0.731848 0.747741 0.270274 Na\n0.731468 0.478068 0.001950 Na\n0.263024 0.749981 0.239754 Na\n0.264251 0.251854 0.735244 Na\n0.072607 0.281102 0.449358 Na\n0.086882 0.792835 0.939024 Na\n0.656841 0.300068 0.449775 Fe\n0.653538 0.821165 0.928569 Fe\n0.345458 0.196967 0.067058 Fe\n0.345958 0.697283 0.567214 Fe\n0.576101 0.556563 0.691390 P\n0.575630 0.058153 0.192687 P\n0.426092 0.444848 0.309314 P\n0.422268 0.942713 0.811239 P\n0.936888 0.486631 0.266674 C\n0.935262 0.974942 0.778364 C\n0.065291 0.016779 0.221285 C\n0.065090 0.521404 0.726083 C\n0.924777 0.928504 0.301220 O\n0.924745 0.444361 0.817369 O\n0.874300 0.338241 0.406286 O\n0.870859 0.826152 0.919996 O\n0.844104 0.534076 0.211318 O\n0.843488 0.022353 0.722250 O\n0.676881 0.979226 0.083875 O\n0.670403 0.662076 0.775286 O\n0.681820 0.494339 0.565952 O\n0.674564 0.180400 0.260127 O\n0.570971 0.596318 0.153756 O\n0.567129 0.089640 0.659425 O\n0.530164 0.177385 0.069684 O\n0.530298 0.679386 0.572320 O\n0.463366 0.823337 0.941058 O\n0.473433 0.330421 0.433889 O\n0.432147 0.905169 0.343842 O\n0.433228 0.398905 0.837737 O\n0.324565 0.825654 0.739268 O\n0.324904 0.521830 0.420039 O\n0.327988 0.328573 0.237096 O\n0.320748 0.019219 0.921935 O\n0.158126 0.969969 0.275737 O\n0.158280 0.468208 0.773722 O\n0.127677 0.164254 0.080277 O\n0.127462 0.663717 0.579675 O\n0.076678 0.576533 0.191112 O\n0.074887 0.064196 0.702441 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Na",
"Fe",
"P",
"C",
"O"
],
"chemical_system": "C-Fe-Na-O-P",
"density": 2.7769827899107113,
"density_atomic": 0.07814518054920144,
"volume": 614.2413346883042,
"volume_molar": 7.70634953771508,
"formula_full": "Na8 Fe4 P4 C4 O28",
"formula_reduced": "Na2FePCO7",
"formula_anonymous": "ABCD2E7",
"energy": -349.20372935,
"energy_per_atom": -7.275077694791666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -320.94372935,
"band_gap": 2.418,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0052416,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.590000Z",
"spacegroup": 1
},
{
"id": "mp-235",
"created_at": "2022-09-04T14:40:33.093973Z",
"structure_string": "S4 N4\n1.0\n4.533511 0.000000 0.000000\n0.000000 4.757116 0.000000\n0.000000 3.165220 7.804277\nS N\n4 4\ndirect\n0.284247 0.166516 0.164801 S\n0.784247 0.833484 0.335199 S\n0.715753 0.833484 0.835199 S\n0.215753 0.166516 0.664801 S\n0.934946 0.122842 0.187225 N\n0.434946 0.877158 0.312775 N\n0.065054 0.877158 0.812775 N\n0.565054 0.122842 0.687225 N\n",
"nsites": 8,
"nelements": 2,
"elements": [
"S",
"N"
],
"chemical_system": "N-S",
"density": 1.818160571155304,
"density_atomic": 0.04753121281638425,
"volume": 168.31045382545676,
"volume_molar": 12.669865553954763,
"formula_full": "S4 N4",
"formula_reduced": "SN",
"formula_anonymous": "AB",
"energy": -46.98688552,
"energy_per_atom": -5.87336069,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.54288552,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:57.587000Z",
"spacegroup": 14
},
{
"id": "mp-771260",
"created_at": "2022-09-04T14:40:56.498832Z",
"structure_string": "Y8 Hf8 O28\n1.0\n7.314171 0.000000 0.000000\n0.000000 7.314171 0.000000\n0.000000 0.000000 12.523606\nY Hf O\n8 8 28\ndirect\n0.136983 0.625342 0.134058 Y\n0.125342 0.363017 0.884058 Y\n0.374658 0.863017 0.365942 Y\n0.363017 0.125342 0.115942 Y\n0.636983 0.874658 0.615942 Y\n0.625342 0.136983 0.865942 Y\n0.874658 0.636983 0.384058 Y\n0.863017 0.374658 0.634058 Y\n0.098975 0.871607 0.594652 Hf\n0.128393 0.901025 0.905348 Hf\n0.371607 0.401025 0.344652 Hf\n0.401025 0.371607 0.655348 Hf\n0.598975 0.628393 0.155348 Hf\n0.628393 0.598975 0.844652 Hf\n0.871607 0.098975 0.405348 Hf\n0.901025 0.128393 0.094652 Hf\n0.069715 0.908931 0.415328 O\n0.081770 0.325935 0.073799 O\n0.091069 0.930285 0.084672 O\n0.152909 0.640283 0.953065 O\n0.174065 0.581770 0.323799 O\n0.140283 0.347091 0.703065 O\n0.143188 0.856812 0.750000 O\n0.356812 0.356812 0.500000 O\n0.359717 0.847091 0.546935 O\n0.325935 0.081770 0.926201 O\n0.347091 0.140283 0.296935 O\n0.408931 0.430285 0.165328 O\n0.418230 0.825935 0.176201 O\n0.430285 0.408931 0.834672 O\n0.569715 0.591069 0.334672 O\n0.581770 0.174065 0.676201 O\n0.591069 0.569715 0.665328 O\n0.652909 0.859717 0.796935 O\n0.674065 0.918230 0.426201 O\n0.640283 0.152909 0.046935 O\n0.643188 0.643188 0.000000 O\n0.856812 0.143188 0.250000 O\n0.859717 0.652909 0.203065 O\n0.825935 0.418230 0.823799 O\n0.847091 0.359717 0.453065 O\n0.908931 0.069715 0.584672 O\n0.918230 0.674065 0.573799 O\n0.930285 0.091069 0.915328 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Y",
"Hf",
"O"
],
"chemical_system": "Hf-O-Y",
"density": 6.412259528553442,
"density_atomic": 0.06567393839914848,
"volume": 669.9765701971438,
"volume_molar": 9.169757299157322,
"formula_full": "Y8 Hf8 O28",
"formula_reduced": "Y2Hf2O7",
"formula_anonymous": "A2B2C7",
"energy": -442.47455109,
"energy_per_atom": -10.0562397975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -423.23855109,
"band_gap": 4.130199999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008136,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.587000Z",
"spacegroup": 92
},
{
"id": "mp-1370970",
"created_at": "2022-09-04T14:40:56.179518Z",
"structure_string": "Zn4 Fe2 Sb2 O12\n1.0\n7.739047 0.000000 0.000000\n0.000000 5.268978 0.000000\n0.000000 0.054669 5.334313\nZn Fe Sb O\n4 2 2 12\ndirect\n0.750000 0.481488 0.559246 Zn\n0.250000 0.518512 0.440754 Zn\n0.750000 0.977853 0.018861 Zn\n0.250000 0.022147 0.981139 Zn\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Sb\n0.000000 0.000000 0.500000 Sb\n0.431979 0.680840 0.676380 O\n0.068770 0.829649 0.184521 O\n0.931979 0.319160 0.323620 O\n0.568770 0.170351 0.815479 O\n0.431230 0.829649 0.184521 O\n0.931230 0.170351 0.815479 O\n0.250000 0.133943 0.577143 O\n0.068021 0.680840 0.676380 O\n0.750000 0.612703 0.925216 O\n0.568021 0.319160 0.323620 O\n0.750000 0.866057 0.422857 O\n0.250000 0.387297 0.074784 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-O-Sb-Zn",
"density": 6.174740479168916,
"density_atomic": 0.09194701425024482,
"volume": 217.5165791198788,
"volume_molar": 6.549577285467935,
"formula_full": "Zn4 Fe2 Sb2 O12",
"formula_reduced": "Zn2FeSbO6",
"formula_anonymous": "ABC2D6",
"energy": -124.30479769,
"energy_per_atom": -6.2152398845,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -111.54879769,
"band_gap": 1.4263,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0098482,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.586000Z",
"spacegroup": 11
},
{
"id": "mp-1407332",
"created_at": "2022-09-04T14:40:33.428542Z",
"structure_string": "La2 Zn1 Mo1 O6\n1.0\n4.851934 -2.897530 0.000000\n4.851934 2.897530 0.000000\n3.121556 0.000000 4.710927\nLa Zn Mo O\n2 1 1 6\ndirect\n0.750545 0.750545 0.750545 La\n0.249455 0.249455 0.249455 La\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 Mo\n0.755656 0.339211 0.154052 O\n0.154052 0.755656 0.339211 O\n0.339211 0.154052 0.755656 O\n0.244344 0.660789 0.845948 O\n0.660789 0.845948 0.244344 O\n0.845948 0.244344 0.660789 O\n",
"nsites": 10,
"nelements": 4,
"elements": [
"La",
"Zn",
"Mo",
"O"
],
"chemical_system": "La-Mo-O-Zn",
"density": 6.70888853559429,
"density_atomic": 0.07549545450299833,
"volume": 132.45830581234327,
"volume_molar": 7.976825624330573,
"formula_full": "La2 Zn1 Mo1 O6",
"formula_reduced": "La2ZnMoO6",
"formula_anonymous": "ABC2D6",
"energy": -80.43507139,
"energy_per_atom": -8.043507139,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.11107139,
"band_gap": 1.5064000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0001702,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.586000Z",
"spacegroup": 148
},
{
"id": "mp-1519593",
"created_at": "2022-09-04T14:40:32.566398Z",
"structure_string": "Na1 Sr1 Sm1 Mn1 O6\n1.0\n0.000000 -4.158221 -4.158221\n4.158221 0.000000 -4.158221\n4.158221 -4.158221 0.000000\nNa Sr Sm Mn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Mn\n0.771943 0.228057 0.228057 O\n0.228057 0.771943 0.771943 O\n0.771943 0.228057 0.771943 O\n0.228057 0.771943 0.228057 O\n0.771943 0.771943 0.228057 O\n0.228057 0.228057 0.771943 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Sr",
"Sm",
"Mn",
"O"
],
"chemical_system": "Mn-Na-O-Sm-Sr",
"density": 4.756556228450003,
"density_atomic": 0.06954202010423677,
"volume": 143.7979510087709,
"volume_molar": 8.659715019744024,
"formula_full": "Na1 Sr1 Sm1 Mn1 O6",
"formula_reduced": "NaSrSmMnO6",
"formula_anonymous": "ABCDE6",
"energy": -69.83245360000001,
"energy_per_atom": -6.983245360000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.0424536,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0000005,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.586000Z",
"spacegroup": 216
},
{
"id": "mp-1177959",
"created_at": "2022-09-04T14:40:33.956636Z",
"structure_string": "Li4 Mn2 V2 P6 O24\n1.0\n8.330608 0.000000 0.000000\n-4.103331 7.290175 0.000000\n-3.971067 -2.237962 7.631561\nLi Mn V P O\n4 2 2 6 24\ndirect\n0.945194 0.261763 0.872723 Li\n0.188848 0.924114 0.852554 Li\n0.050721 0.735137 0.127323 Li\n0.402639 0.325992 0.143682 Li\n0.289278 0.151207 0.436334 Mn\n0.705473 0.847384 0.564258 Mn\n0.317850 0.653890 0.955427 V\n0.697166 0.342999 0.043470 V\n0.802617 0.540004 0.753493 P\n0.212917 0.255729 0.751493 P\n0.501496 0.965734 0.742246 P\n0.495869 0.037757 0.247943 P\n0.780152 0.741592 0.249364 P\n0.209630 0.461281 0.254411 P\n0.745614 0.514932 0.905271 O\n0.883327 0.748508 0.750157 O\n0.001708 0.520628 0.824548 O\n0.293827 0.469751 0.806127 O\n0.370721 0.214384 0.902310 O\n0.684385 0.165211 0.886441 O\n0.616208 0.390195 0.584144 O\n0.996433 0.128181 0.740582 O\n0.198229 0.208806 0.579472 O\n0.354630 0.838681 0.813207 O\n0.621974 0.880872 0.726098 O\n0.364976 0.988923 0.570640 O\n0.631017 0.014291 0.415348 O\n0.375990 0.126234 0.263495 O\n0.640488 0.176348 0.177933 O\n0.806498 0.789489 0.428656 O\n0.988173 0.862086 0.250163 O\n0.399384 0.620862 0.417659 O\n0.309512 0.845814 0.095435 O\n0.607324 0.778620 0.110391 O\n0.685822 0.524303 0.185805 O\n0.014232 0.481988 0.188510 O\n0.146776 0.259349 0.272998 O\n0.257830 0.466787 0.098420 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Li",
"Mn",
"V",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P-V",
"density": 2.8997336813699763,
"density_atomic": 0.08198899518943263,
"volume": 463.4768350581973,
"volume_molar": 7.345059841367808,
"formula_full": "Li4 Mn2 V2 P6 O24",
"formula_reduced": "Li2MnV(PO4)3",
"formula_anonymous": "ABC2D3E12",
"energy": -293.57733494,
"energy_per_atom": -7.725719340526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.35333494,
"band_gap": 1.3257,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.0001377,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.585000Z",
"spacegroup": 1
},
{
"id": "mp-673761",
"created_at": "2022-09-04T14:40:11.639351Z",
"structure_string": "Gd5 Ru2 O14\n1.0\n5.207988 3.812459 0.000000\n-5.207988 3.812459 0.000000\n0.000000 0.055578 7.558100\nGd Ru O\n5 2 14\ndirect\n0.932871 0.482756 0.755588 Gd\n0.517244 0.067129 0.244412 Gd\n0.482756 0.932871 0.755588 Gd\n0.000000 0.000000 0.500000 Gd\n0.067129 0.517244 0.244412 Gd\n0.500000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.873619 0.174920 0.288304 O\n0.825080 0.126381 0.711696 O\n0.804158 0.549346 0.462111 O\n0.797779 0.533458 0.047128 O\n0.588756 0.588756 0.750522 O\n0.466542 0.202221 0.952872 O\n0.450654 0.195842 0.537889 O\n0.549346 0.804158 0.462111 O\n0.533458 0.797779 0.047128 O\n0.411244 0.411244 0.249478 O\n0.202221 0.466542 0.952872 O\n0.195842 0.450654 0.537889 O\n0.174920 0.873619 0.288304 O\n0.126381 0.825080 0.711696 O\n",
"nsites": 21,
"nelements": 3,
"elements": [
"Gd",
"Ru",
"O"
],
"chemical_system": "Gd-O-Ru",
"density": 6.707653931262041,
"density_atomic": 0.06996833004601222,
"volume": 300.1357898093336,
"volume_molar": 8.606952254026574,
"formula_full": "Gd5 Ru2 O14",
"formula_reduced": "Gd5(RuO7)2",
"formula_anonymous": "A2B5C14",
"energy": -216.12010095,
"energy_per_atom": -10.291433378571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -206.50210095,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 38.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.582000Z",
"spacegroup": 12
},
{
"id": "mp-1023145",
"created_at": "2022-09-04T14:40:59.103123Z",
"structure_string": "Mg12 Mn2 Zn2\n1.0\n4.920771 0.000000 0.000000\n0.000000 6.167400 0.000000\n0.000000 0.000000 10.666043\nMg Mn Zn\n12 2 2\ndirect\n0.000000 0.249227 0.583388 Mg\n0.000000 0.750773 0.583388 Mg\n0.500000 0.251892 0.413724 Mg\n0.500000 0.748108 0.413724 Mg\n0.500000 0.000000 0.670464 Mg\n0.500000 0.000000 0.169258 Mg\n0.000000 0.749227 0.083388 Mg\n0.000000 0.250773 0.083388 Mg\n0.500000 0.751892 0.913724 Mg\n0.500000 0.248108 0.913724 Mg\n0.500000 0.500000 0.170464 Mg\n0.500000 0.500000 0.669258 Mg\n0.000000 0.000000 0.832642 Mn\n0.000000 0.500000 0.332642 Mn\n0.000000 0.000000 0.333417 Zn\n0.000000 0.500000 0.833417 Zn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Mn",
"Zn"
],
"chemical_system": "Mg-Mn-Zn",
"density": 2.7309332886069613,
"density_atomic": 0.049428949595091455,
"volume": 323.69694543516823,
"volume_molar": 12.183428556203891,
"formula_full": "Mg12 Mn2 Zn2",
"formula_reduced": "Mg6MnZn",
"formula_anonymous": "ABC6",
"energy": -38.61735943,
"energy_per_atom": -2.413584964375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.61735943,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4112694,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.582000Z",
"spacegroup": 38
},
{
"id": "mp-766442",
"created_at": "2022-09-04T14:40:53.579813Z",
"structure_string": "Fe8 P8 O32\n1.0\n5.257927 0.000000 0.000000\n0.000000 10.498577 0.000000\n0.000000 0.000000 14.269287\nFe P O\n8 8 32\ndirect\n0.928872 0.032515 0.497058 Fe\n0.550194 0.216773 0.249482 Fe\n0.550194 0.283227 0.749482 Fe\n0.928872 0.467485 0.997058 Fe\n0.071128 0.532515 0.497058 Fe\n0.449806 0.716773 0.249482 Fe\n0.449806 0.783227 0.749482 Fe\n0.071128 0.967485 0.997058 Fe\n0.431209 0.034692 0.624295 P\n0.050885 0.219051 0.871953 P\n0.050885 0.280949 0.371953 P\n0.431209 0.465308 0.124295 P\n0.568791 0.534692 0.624295 P\n0.949115 0.719051 0.871953 P\n0.949115 0.780949 0.371953 P\n0.568791 0.965308 0.124295 P\n0.148652 0.010460 0.600281 O\n0.497928 0.045826 0.211303 O\n0.405301 0.002524 0.038203 O\n0.010020 0.075802 0.893520 O\n0.477343 0.177153 0.646441 O\n0.893203 0.242698 0.285023 O\n0.967424 0.203595 0.459107 O\n0.335444 0.244980 0.851643 O\n0.335444 0.255020 0.351643 O\n0.967424 0.296405 0.959107 O\n0.893203 0.257302 0.785023 O\n0.477343 0.322847 0.146441 O\n0.010020 0.424198 0.393520 O\n0.405301 0.497476 0.538203 O\n0.497928 0.454174 0.711303 O\n0.148652 0.489540 0.100281 O\n0.851348 0.510460 0.600281 O\n0.502072 0.545826 0.211303 O\n0.594699 0.502524 0.038203 O\n0.989980 0.575802 0.893520 O\n0.522657 0.677153 0.646441 O\n0.106797 0.742698 0.285023 O\n0.032576 0.703595 0.459107 O\n0.664556 0.744980 0.851643 O\n0.664556 0.755020 0.351643 O\n0.032576 0.796405 0.959107 O\n0.106797 0.757302 0.785023 O\n0.522657 0.822847 0.146441 O\n0.989980 0.924198 0.393520 O\n0.594699 0.997476 0.538203 O\n0.502072 0.954174 0.711303 O\n0.851348 0.989540 0.100281 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Fe",
"P",
"O"
],
"chemical_system": "Fe-O-P",
"density": 2.54355001569039,
"density_atomic": 0.06093881072352553,
"volume": 787.6753653393752,
"volume_molar": 9.882274840121129,
"formula_full": "Fe8 P8 O32",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -381.00295164,
"energy_per_atom": -7.9375614924999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.97095164,
"band_gap": 2.7245,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0009517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.580000Z",
"spacegroup": 29
}
]
}