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=10375",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10373",
"results": [
{
"id": "mp-1228811",
"created_at": "2022-09-04T14:47:02.436991Z",
"structure_string": "B11 Rh18\n1.0\n5.535408 0.000000 0.000000\n-0.051793 6.919309 0.000000\n-0.727902 -3.279696 8.559186\nB Rh\n11 18\ndirect\n0.649577 0.957180 0.456166 B\n0.353622 0.043350 0.545980 B\n0.983565 0.622028 0.185964 B\n0.018997 0.376706 0.808638 B\n0.908999 0.903536 0.779524 B\n0.093937 0.097881 0.222412 B\n0.537754 0.231608 0.941188 B\n0.462260 0.767987 0.058289 B\n0.790008 0.233302 0.269456 B\n0.211107 0.760012 0.726199 B\n0.846173 0.473531 0.454508 B\n0.740313 0.525715 0.973549 Rh\n0.258002 0.473833 0.023412 Rh\n0.574246 0.854934 0.870054 Rh\n0.424813 0.144976 0.129757 Rh\n0.849349 0.560513 0.691081 Rh\n0.150713 0.445025 0.312369 Rh\n0.459272 0.742498 0.543903 Rh\n0.536368 0.257913 0.454508 Rh\n0.338992 0.478628 0.729336 Rh\n0.654133 0.525873 0.268347 Rh\n0.896651 0.184773 0.034604 Rh\n0.104185 0.816793 0.965623 Rh\n0.724067 0.145440 0.720958 Rh\n0.276868 0.853986 0.280368 Rh\n0.231736 0.097588 0.769667 Rh\n0.769025 0.900182 0.229136 Rh\n0.955808 0.800526 0.518403 Rh\n0.041461 0.196681 0.484600 Rh\n",
"nsites": 29,
"nelements": 2,
"elements": [
"B",
"Rh"
],
"chemical_system": "B-Rh",
"density": 9.984799938392701,
"density_atomic": 0.08846127020811342,
"volume": 327.82708106920444,
"volume_molar": 6.807658024616139,
"formula_full": "B11 Rh18",
"formula_reduced": "B11Rh18",
"formula_anonymous": "A11B18",
"energy": -214.37347514,
"energy_per_atom": -7.392188797931035,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.37347514,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0095515,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.979000Z",
"spacegroup": 1
},
{
"id": "mp-1189243",
"created_at": "2022-09-04T14:47:09.924412Z",
"structure_string": "Er2 Pd6 S8\n1.0\n6.696546 0.000000 0.000000\n0.000000 6.696546 0.000000\n0.000000 0.000000 6.696546\nEr Pd S\n2 6 8\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.500000 0.000000 0.750000 Pd\n0.000000 0.250000 0.500000 Pd\n0.750000 0.500000 0.000000 Pd\n0.500000 0.000000 0.250000 Pd\n0.000000 0.750000 0.500000 Pd\n0.250000 0.500000 0.000000 Pd\n0.750000 0.250000 0.750000 S\n0.250000 0.750000 0.250000 S\n0.750000 0.750000 0.250000 S\n0.250000 0.250000 0.750000 S\n0.250000 0.750000 0.750000 S\n0.750000 0.250000 0.250000 S\n0.250000 0.250000 0.250000 S\n0.750000 0.750000 0.750000 S\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Er",
"Pd",
"S"
],
"chemical_system": "Er-Pd-S",
"density": 6.79900793423658,
"density_atomic": 0.05328039223523131,
"volume": 300.2980895741249,
"volume_molar": 11.302733533590429,
"formula_full": "Er2 Pd6 S8",
"formula_reduced": "ErPd3S4",
"formula_anonymous": "AB3C4",
"energy": -91.24329478,
"energy_per_atom": -5.70270592375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.21929478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0080881,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.981000Z",
"spacegroup": 223
},
{
"id": "mp-999067",
"created_at": "2022-09-04T14:47:10.776698Z",
"structure_string": "Ti2 Co1 Ge1\n1.0\n0.000000 3.054423 3.054423\n3.054423 0.000000 3.054423\n3.054423 3.054423 0.000000\nTi Co Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Ge\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Co",
"Ge"
],
"chemical_system": "Co-Ge-Ti",
"density": 6.62284728080925,
"density_atomic": 0.07018470061328154,
"volume": 56.99247791965436,
"volume_molar": 8.580418107333765,
"formula_full": "Ti2 Co1 Ge1",
"formula_reduced": "Ti2CoGe",
"formula_anonymous": "ABC2",
"energy": -28.62578327,
"energy_per_atom": -7.1564458175,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.62578327,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0051304,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.986000Z",
"spacegroup": 216
},
{
"id": "mp-1304342",
"created_at": "2022-09-04T14:47:00.473447Z",
"structure_string": "Li8 Ti4 Fe4 O16\n1.0\n6.038037 -0.031851 -0.104098\n0.073086 -0.044560 8.485441\n0.015101 -6.039401 0.022444\nLi Ti Fe O\n8 4 4 16\ndirect\n0.507199 0.497384 0.997103 Li\n0.006136 0.994871 0.500415 Li\n0.254286 0.750209 0.250852 Li\n0.751620 0.247583 0.751430 Li\n0.257470 0.746858 0.755674 Li\n0.757131 0.246877 0.256934 Li\n0.010539 0.499321 0.003676 Li\n0.509150 0.999325 0.503749 Li\n0.004875 0.998942 0.004341 Ti\n0.499392 0.498386 0.494354 Ti\n0.757267 0.747552 0.251294 Ti\n0.247971 0.248160 0.746300 Ti\n0.256590 0.246423 0.247594 Fe\n0.000685 0.500365 0.503677 Fe\n0.752441 0.749372 0.750266 Fe\n0.503731 0.997383 0.999088 Fe\n0.521044 0.753725 0.022451 O\n0.029157 0.249045 0.511889 O\n0.266002 0.498050 0.275429 O\n0.775979 0.992938 0.767503 O\n0.737459 0.504185 0.726457 O\n0.229626 0.996944 0.229016 O\n0.479138 0.242668 0.985055 O\n0.982203 0.749309 0.476408 O\n0.734660 0.508832 0.257727 O\n0.238666 0.012566 0.758416 O\n0.010950 0.237762 0.980926 O\n0.511791 0.734149 0.485003 O\n0.994239 0.759737 0.015440 O\n0.496046 0.260434 0.517621 O\n0.270702 0.485941 0.742699 O\n0.768902 0.986979 0.240960 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.8975395530222254,
"density_atomic": 0.10340360155019762,
"volume": 309.4669771677681,
"volume_molar": 5.823917803362518,
"formula_full": "Li8 Ti4 Fe4 O16",
"formula_reduced": "Li2TiFeO4",
"formula_anonymous": "ABC2D4",
"energy": -241.82908629,
"energy_per_atom": -7.5571589465625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -221.81308629,
"band_gap": 1.1218000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9994509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.986000Z",
"spacegroup": 5
},
{
"id": "mp-760467",
"created_at": "2022-09-04T14:47:12.461980Z",
"structure_string": "Th1 U8 O18\n1.0\n6.668618 0.000000 0.000000\n1.112369 6.575034 0.000000\n2.222042 0.751353 8.282585\nTh U O\n1 8 18\ndirect\n0.000000 0.000000 0.500000 Th\n0.334372 0.665282 0.165606 U\n0.775516 0.556272 0.388170 U\n0.111392 0.223579 0.052807 U\n0.665628 0.334718 0.834394 U\n0.224484 0.443728 0.611830 U\n0.555945 0.112573 0.275406 U\n0.888608 0.776421 0.947193 U\n0.444055 0.887427 0.724594 U\n0.582714 0.665879 0.916975 O\n0.028420 0.555946 0.137634 O\n0.417286 0.334121 0.083025 O\n0.085340 0.661543 0.414496 O\n0.805294 0.110733 0.027893 O\n0.472615 0.445621 0.360595 O\n0.858771 0.226218 0.302071 O\n0.527385 0.554379 0.639405 O\n0.254847 0.000257 0.245372 O\n0.914660 0.338457 0.585504 O\n0.194706 0.889267 0.972107 O\n0.745153 0.999743 0.754628 O\n0.689628 0.886116 0.471548 O\n0.360173 0.223212 0.806707 O\n0.639827 0.776788 0.193293 O\n0.310372 0.113884 0.528452 O\n0.971580 0.444054 0.862366 O\n0.141229 0.773782 0.697929 O\n",
"nsites": 27,
"nelements": 3,
"elements": [
"Th",
"U",
"O"
],
"chemical_system": "O-Th-U",
"density": 11.084810852330227,
"density_atomic": 0.0743470976652507,
"volume": 363.1614528057039,
"volume_molar": 8.100034768155725,
"formula_full": "Th1 U8 O18",
"formula_reduced": "ThU8O18",
"formula_anonymous": "AB8C18",
"energy": -289.54802356,
"energy_per_atom": -10.724000872592592,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -277.18202356,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.9999086,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.989000Z",
"spacegroup": 2
},
{
"id": "mp-864664",
"created_at": "2022-09-04T14:47:08.665699Z",
"structure_string": "Na6 Np2 H4 O12\n1.0\n0.000000 5.243088 10.078714\n2.993153 0.000000 10.078714\n2.993153 5.243088 0.000000\nNa Np H O\n6 2 4 12\ndirect\n0.630850 0.869150 0.630850 Na\n0.230851 0.094057 0.357961 Na\n0.155943 0.019149 0.932869 Na\n0.380850 0.619150 0.380850 Na\n0.932869 0.892039 0.155943 Na\n0.357961 0.317131 0.230851 Na\n0.970600 0.529400 0.970600 Np\n0.720600 0.279400 0.720600 Np\n0.773021 0.516230 0.817045 H\n0.733770 0.476979 0.356296 H\n0.356296 0.432955 0.733770 H\n0.817045 0.893704 0.773021 H\n0.201981 0.186365 0.996101 O\n0.656950 0.726237 0.282756 O\n0.897332 0.480650 0.728106 O\n0.769350 0.352668 0.356088 O\n0.523763 0.593050 0.915942 O\n0.063635 0.048019 0.634447 O\n0.634447 0.253899 0.063635 O\n0.915942 0.967244 0.523763 O\n0.356088 0.521894 0.769350 O\n0.728106 0.893912 0.897332 O\n0.282756 0.334058 0.656950 O\n0.996101 0.615553 0.201981 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Na",
"Np",
"H",
"O"
],
"chemical_system": "H-Na-Np-O",
"density": 4.241207138168624,
"density_atomic": 0.07586824891824664,
"volume": 316.33786652782356,
"volume_molar": 7.937629833119358,
"formula_full": "Na6 Np2 H4 O12",
"formula_reduced": "Na3Np(HO3)2",
"formula_anonymous": "AB2C3D6",
"energy": -160.82580304,
"energy_per_atom": -6.701075126666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.58180304,
"band_gap": 1.2524,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003704,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.990000Z",
"spacegroup": 43
},
{
"id": "mp-1197241",
"created_at": "2022-09-04T14:47:01.349666Z",
"structure_string": "Gd8 Ni2 B26\n1.0\n7.357506 0.000000 0.000000\n0.000000 7.357506 0.000000\n0.000000 0.000000 6.980206\nGd Ni B\n8 2 26\ndirect\n0.685443 0.180050 0.500000 Gd\n0.314557 0.819950 0.500000 Gd\n0.185443 0.319950 0.000000 Gd\n0.814557 0.680050 0.000000 Gd\n0.819950 0.685443 0.500000 Gd\n0.180050 0.314557 0.500000 Gd\n0.680050 0.185443 0.000000 Gd\n0.319950 0.814557 0.000000 Gd\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.500000 0.500000 0.000000 B\n0.000000 0.000000 0.500000 B\n0.906851 0.406851 0.250000 B\n0.093149 0.593149 0.250000 B\n0.406851 0.093149 0.750000 B\n0.593149 0.906851 0.750000 B\n0.593149 0.906851 0.250000 B\n0.406851 0.093149 0.250000 B\n0.906851 0.406851 0.750000 B\n0.093149 0.593149 0.750000 B\n0.539912 0.669947 0.244038 B\n0.460088 0.330053 0.244038 B\n0.039912 0.830053 0.744038 B\n0.960088 0.169947 0.744038 B\n0.330053 0.539912 0.244038 B\n0.669947 0.460088 0.244038 B\n0.169947 0.039912 0.744038 B\n0.830053 0.960088 0.744038 B\n0.460088 0.330053 0.755962 B\n0.539912 0.669947 0.755962 B\n0.960088 0.169947 0.255962 B\n0.039912 0.830053 0.255962 B\n0.669947 0.460088 0.755962 B\n0.330053 0.539912 0.755962 B\n0.830053 0.960088 0.255962 B\n0.169947 0.039912 0.255962 B\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Gd",
"Ni",
"B"
],
"chemical_system": "B-Gd-Ni",
"density": 7.279539666153617,
"density_atomic": 0.0952736955233001,
"volume": 377.85875526572653,
"volume_molar": 6.3208850322461005,
"formula_full": "Gd8 Ni2 B26",
"formula_reduced": "Gd4NiB13",
"formula_anonymous": "AB4C13",
"energy": -313.18957782,
"energy_per_atom": -8.699710495,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -313.18957782,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 55.7824462,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:53.991000Z",
"spacegroup": 128
},
{
"id": "mp-1174234",
"created_at": "2022-09-04T14:47:04.765359Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n1.460372 6.360482 0.000000\n-1.460372 6.360482 0.000000\n0.000000 1.765219 9.735768\nLi Mn Co O\n6 2 2 10\ndirect\n0.501962 0.501962 0.508886 Li\n0.705832 0.705832 0.884066 Li\n0.887414 0.887414 0.321457 Li\n0.106260 0.106260 0.683676 Li\n0.297284 0.297284 0.108513 Li\n0.201586 0.201586 0.401297 Li\n0.999357 0.999357 0.001250 Mn\n0.605189 0.605189 0.205305 Mn\n0.397854 0.397854 0.792689 Co\n0.789951 0.789951 0.588959 Co\n0.254469 0.254469 0.748073 O\n0.460261 0.460261 0.132147 O\n0.655261 0.655261 0.552700 O\n0.862619 0.862619 0.945141 O\n0.054747 0.054747 0.324992 O\n0.739070 0.739070 0.241047 O\n0.946828 0.946828 0.662117 O\n0.137820 0.137820 0.063126 O\n0.351846 0.351846 0.460168 O\n0.544392 0.544392 0.874391 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.942209317984808,
"density_atomic": 0.11057991665841763,
"volume": 180.86466877869137,
"volume_molar": 5.445962469480282,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.59013128,
"energy_per_atom": -6.579506564000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -118.10813128,
"band_gap": 0.1270000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9997369,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.993000Z",
"spacegroup": 8
},
{
"id": "mp-1213759",
"created_at": "2022-09-04T14:47:08.320947Z",
"structure_string": "Cs12 Ir4 Br24 O4\n1.0\n7.637021 0.000000 0.000000\n0.000000 13.413389 0.000000\n0.000000 0.000000 15.952445\nCs Ir Br O\n12 4 24 4\ndirect\n0.250000 0.887359 0.538845 Cs\n0.750000 0.112641 0.461155 Cs\n0.750000 0.612641 0.038845 Cs\n0.250000 0.387359 0.961155 Cs\n0.250000 0.559561 0.643363 Cs\n0.750000 0.440439 0.356637 Cs\n0.750000 0.940439 0.143363 Cs\n0.250000 0.059561 0.856637 Cs\n0.250000 0.665766 0.273817 Cs\n0.750000 0.334234 0.726183 Cs\n0.750000 0.834234 0.773817 Cs\n0.250000 0.165766 0.226183 Cs\n0.250000 0.724452 0.904960 Ir\n0.750000 0.275548 0.095040 Ir\n0.750000 0.775548 0.404960 Ir\n0.250000 0.224452 0.595040 Ir\n0.019603 0.607188 0.849302 Br\n0.980397 0.392812 0.150698 Br\n0.980397 0.892812 0.349302 Br\n0.519603 0.392812 0.150698 Br\n0.019603 0.107188 0.650698 Br\n0.480397 0.607188 0.849302 Br\n0.480397 0.107188 0.650698 Br\n0.519603 0.892812 0.349302 Br\n0.250000 0.637165 0.044252 Br\n0.750000 0.362835 0.955748 Br\n0.750000 0.862835 0.544252 Br\n0.250000 0.137165 0.455748 Br\n0.020995 0.841365 0.960726 Br\n0.979005 0.158635 0.039274 Br\n0.979005 0.658635 0.460726 Br\n0.520995 0.158635 0.039274 Br\n0.020995 0.341365 0.539274 Br\n0.479005 0.841365 0.960726 Br\n0.479005 0.341365 0.539274 Br\n0.520995 0.658635 0.460726 Br\n0.250000 0.812102 0.763521 Br\n0.750000 0.187898 0.236479 Br\n0.750000 0.687898 0.263521 Br\n0.250000 0.312102 0.736479 Br\n0.250000 0.939400 0.160557 O\n0.750000 0.060600 0.839443 O\n0.750000 0.560600 0.660557 O\n0.250000 0.439400 0.339443 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Cs",
"Ir",
"Br",
"O"
],
"chemical_system": "Br-Cs-Ir-O",
"density": 4.415621077895672,
"density_atomic": 0.026925446634298616,
"volume": 1634.14188063834,
"volume_molar": 22.365982788670916,
"formula_full": "Cs12 Ir4 Br24 O4",
"formula_reduced": "Cs3IrBr6O",
"formula_anonymous": "ABC3D6",
"energy": -159.42609362,
"energy_per_atom": -3.6233203095454543,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.86209362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.2624798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.003000Z",
"spacegroup": 62
},
{
"id": "mp-29231",
"created_at": "2022-09-04T14:47:04.928852Z",
"structure_string": "Mo6 S6 Br2\n1.0\n4.468003 -4.808859 0.000000\n4.468003 4.808859 0.000000\n-0.707717 0.000000 6.525895\nMo S Br\n6 6 2\ndirect\n0.549362 0.408263 0.220375 Mo\n0.408263 0.220375 0.549362 Mo\n0.220375 0.549362 0.408263 Mo\n0.450638 0.591737 0.779625 Mo\n0.591737 0.779625 0.450638 Mo\n0.779625 0.450638 0.591737 Mo\n0.717440 0.134475 0.377357 S\n0.134475 0.377357 0.717440 S\n0.377357 0.717440 0.134475 S\n0.282560 0.865525 0.622643 S\n0.865525 0.622643 0.282560 S\n0.622643 0.282560 0.865525 S\n0.190677 0.190677 0.190677 Br\n0.809323 0.809323 0.809323 Br\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Mo",
"S",
"Br"
],
"chemical_system": "Br-Mo-S",
"density": 5.49408881603104,
"density_atomic": 0.0499232050135049,
"volume": 280.43071345705494,
"volume_molar": 12.062808784754365,
"formula_full": "Mo6 S6 Br2",
"formula_reduced": "Mo3S3Br",
"formula_anonymous": "AB3C3",
"energy": -106.85213506,
"energy_per_atom": -7.632295361428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -102.76613506,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005854,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.011000Z",
"spacegroup": 148
},
{
"id": "mp-1208278",
"created_at": "2022-09-04T14:47:02.310840Z",
"structure_string": "Th1 P12 Ru4\n1.0\n-4.047912 4.047912 4.047912\n4.047912 -4.047912 4.047912\n4.047912 4.047912 -4.047912\nTh P Ru\n1 12 4\ndirect\n0.000000 0.000000 0.000000 Th\n0.855860 0.644329 0.500189 P\n0.144140 0.355671 0.499811 P\n0.144140 0.644329 0.788469 P\n0.855860 0.355671 0.211531 P\n0.644329 0.500189 0.855860 P\n0.355671 0.499811 0.144140 P\n0.644329 0.788469 0.144140 P\n0.355671 0.211531 0.855860 P\n0.500189 0.855860 0.644329 P\n0.499811 0.144140 0.355671 P\n0.211531 0.855860 0.355671 P\n0.788469 0.144140 0.644329 P\n0.500000 0.500000 0.500000 Ru\n0.500000 0.000000 0.000000 Ru\n0.000000 0.500000 0.000000 Ru\n0.000000 0.000000 0.500000 Ru\n",
"nsites": 17,
"nelements": 3,
"elements": [
"Th",
"P",
"Ru"
],
"chemical_system": "P-Ru-Th",
"density": 6.3089608300747875,
"density_atomic": 0.0640760515955494,
"volume": 265.30973080714585,
"volume_molar": 9.398426728931417,
"formula_full": "Th1 P12 Ru4",
"formula_reduced": "Th(P3Ru)4",
"formula_anonymous": "AB4C12",
"energy": -121.29296842,
"energy_per_atom": -7.134880495294118,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.29296842,
"band_gap": 0.0754000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 7.75e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:54.011000Z",
"spacegroup": 204
},
{
"id": "mp-1233569",
"created_at": "2022-09-04T14:47:02.659015Z",
"structure_string": "Mg1 Fe3 Co2 Sb1 P6 O24\n1.0\n8.720635 -0.019224 -0.027418\n4.345543 -7.578589 0.001173\n4.356394 -2.530939 -7.134540\nMg Fe Co Sb P O\n1 3 2 1 6 24\ndirect\n0.379316 0.873037 0.874079 Mg\n0.103925 0.632294 0.631920 Fe\n0.744246 0.751956 0.752217 Fe\n0.925268 0.358207 0.357934 Fe\n0.988304 0.007940 0.000612 Co\n0.497975 0.499010 0.503226 Co\n0.544727 0.151398 0.151715 Sb\n0.229986 0.255179 0.550630 P\n0.230313 0.963598 0.254756 P\n0.231173 0.550581 0.963716 P\n0.731554 0.455549 0.061153 P\n0.732640 0.060782 0.751319 P\n0.731743 0.752096 0.455488 P\n0.062727 0.107479 0.342880 O\n0.062672 0.486768 0.106906 O\n0.061868 0.343735 0.487392 O\n0.193159 0.101930 0.745824 O\n0.410431 0.155860 0.408766 O\n0.285404 0.398068 0.550314 O\n0.194565 0.958246 0.101485 O\n0.283993 0.766993 0.398888 O\n0.563153 0.621810 0.008121 O\n0.286172 0.548892 0.766022 O\n0.742453 0.258559 0.077566 O\n0.563345 0.008351 0.806543 O\n0.412029 0.023219 0.155952 O\n0.195246 0.744607 0.958520 O\n0.717520 0.428774 0.255440 O\n0.411579 0.407782 0.024024 O\n0.720099 0.254098 0.597183 O\n0.743185 0.078387 0.920676 O\n0.717498 0.597877 0.429851 O\n0.562998 0.807817 0.622165 O\n0.743247 0.921105 0.258027 O\n0.909679 0.705117 0.489261 O\n0.909889 0.489179 0.895870 O\n0.910294 0.895596 0.705431 O\n",
"nsites": 37,
"nelements": 6,
"elements": [
"Mg",
"Fe",
"Co",
"Sb",
"P",
"O"
],
"chemical_system": "Co-Fe-Mg-O-P-Sb",
"density": 3.5350133743403918,
"density_atomic": 0.07866505131747004,
"volume": 470.34864123686134,
"volume_molar": 7.655420875143566,
"formula_full": "Mg1 Fe3 Co2 Sb1 P6 O24",
"formula_reduced": "MgFe3Co2Sb(PO4)6",
"formula_anonymous": "ABC2D3E6F24",
"energy": -281.27447966,
"energy_per_atom": -7.602012963783784,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.74247966,
"band_gap": 1.4184,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.012000Z",
"spacegroup": 146
}
]
}