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=10231",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=updated_at&page=10229",
"results": [
{
"id": "mp-1176066",
"created_at": "2022-09-04T14:46:41.837886Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.981172 0.000000 0.000000\n-0.391183 5.960669 0.000000\n-0.219689 -0.251935 16.152883\nLi Mn Co O\n9 2 5 16\ndirect\n0.997163 0.495024 0.004352 Li\n0.496854 0.759796 0.129363 Li\n0.000480 0.006228 0.245883 Li\n0.501414 0.246892 0.874555 Li\n0.999874 0.000155 0.749157 Li\n0.499383 0.751273 0.622941 Li\n0.999527 0.499605 0.499986 Li\n0.502224 0.251487 0.373570 Li\n0.507237 0.240828 0.128468 Li\n0.995893 0.006164 0.004439 Mn\n0.999313 0.499205 0.750056 Mn\n0.004308 0.491770 0.244712 Co\n0.495280 0.748836 0.374217 Co\n0.997653 0.998090 0.497910 Co\n0.509020 0.247819 0.623628 Co\n0.488812 0.754496 0.874973 Co\n0.476988 0.778533 0.995219 O\n0.005420 0.996554 0.116633 O\n0.530831 0.271716 0.250964 O\n0.028161 0.513609 0.873278 O\n0.530425 0.255094 0.743925 O\n0.036629 0.009492 0.619279 O\n0.483690 0.757971 0.493235 O\n0.025480 0.514691 0.365834 O\n0.520093 0.219812 0.000252 O\n0.999100 0.504682 0.137011 O\n0.475686 0.735831 0.257031 O\n0.966975 0.985571 0.880339 O\n0.470084 0.743707 0.755873 O\n0.973823 0.487423 0.628554 O\n0.514586 0.238410 0.505207 O\n0.967594 0.989236 0.379156 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.182694911408762,
"density_atomic": 0.111485373087454,
"volume": 287.0331695880661,
"volume_molar": 5.401731718900891,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.97750963,
"energy_per_atom": -6.4992971759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.45950963,
"band_gap": 0.4068999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0025409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.024000Z",
"spacegroup": 1
},
{
"id": "mp-1093591",
"created_at": "2022-09-04T14:46:57.957682Z",
"structure_string": "Hf1 Nb1 Ru2\n1.0\n-4.536108 5.567909 7.898601\n4.536108 -5.567909 7.898601\n4.536108 5.567909 -7.898601\nHf Nb Ru\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 Nb\n0.000000 0.243974 0.243974 Ru\n0.000000 0.756026 0.756026 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"Nb",
"Ru"
],
"chemical_system": "Hf-Nb-Ru",
"density": 0.9854095463446265,
"density_atomic": 0.005012729958687308,
"volume": 797.9683791000557,
"volume_molar": 120.13694752423943,
"formula_full": "Hf1 Nb1 Ru2",
"formula_reduced": "HfNbRu2",
"formula_anonymous": "ABC2",
"energy": -24.86771577,
"energy_per_atom": -6.2169289425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.86771577,
"band_gap": 0.6135000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0533883,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.024000Z",
"spacegroup": 71
},
{
"id": "mp-1206361",
"created_at": "2022-09-04T14:46:39.384712Z",
"structure_string": "Er2 Cu1 As3\n1.0\n9.321158 0.000000 0.000000\n0.000000 9.321158 0.000000\n0.000000 0.000000 40.114240\nEr Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.246154 Er\n0.500000 0.500000 0.753846 Er\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.693994 As\n0.500000 0.500000 0.306006 As\n0.500000 0.500000 0.000000 As\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Er",
"Cu",
"As"
],
"chemical_system": "As-Cu-Er",
"density": 0.2967423120247303,
"density_atomic": 0.0017215234488947753,
"volume": 3485.285085051861,
"volume_molar": 349.8146228485147,
"formula_full": "Er2 Cu1 As3",
"formula_reduced": "Er2CuAs3",
"formula_anonymous": "AB2C3",
"energy": -12.47200273,
"energy_per_atom": -2.078667121666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -12.47200273,
"band_gap": 0.1126,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.9645976,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.025000Z",
"spacegroup": 123
},
{
"id": "mp-640024",
"created_at": "2022-09-04T14:46:42.521181Z",
"structure_string": "Hf1 In1 Ni2\n1.0\n0.000000 3.097934 3.097934\n3.097934 0.000000 3.097934\n3.097934 3.097934 0.000000\nHf In Ni\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Hf\n0.000000 0.000000 0.000000 In\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Hf",
"In",
"Ni"
],
"chemical_system": "Hf-In-Ni",
"density": 11.46890149428429,
"density_atomic": 0.06726877397524636,
"volume": 59.46295381378475,
"volume_molar": 8.952356946799766,
"formula_full": "Hf1 In1 Ni2",
"formula_reduced": "HfInNi2",
"formula_anonymous": "ABC2",
"energy": -25.84837417,
"energy_per_atom": -6.4620935425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.84837417,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002883,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.029000Z",
"spacegroup": 225
},
{
"id": "mp-1202493",
"created_at": "2022-09-04T14:46:56.613856Z",
"structure_string": "Ca2 Al4 Si6 O26\n1.0\n9.147873 3.347792 0.000000\n-9.147873 3.347792 0.000000\n0.000000 3.032403 9.240688\nCa Al Si O\n2 4 6 26\ndirect\n0.258010 0.048804 0.440821 Ca\n0.048804 0.258010 0.940821 Ca\n0.182440 0.628902 0.419960 Al\n0.628902 0.182440 0.919960 Al\n0.380229 0.319485 0.056864 Al\n0.319485 0.380229 0.556864 Al\n0.649189 0.893884 0.480865 Si\n0.893884 0.649189 0.980865 Si\n0.134746 0.309033 0.293164 Si\n0.309033 0.134746 0.793164 Si\n0.213599 0.886052 0.177486 Si\n0.886052 0.213599 0.677486 Si\n0.417583 0.960214 0.078800 O\n0.960214 0.417583 0.578800 O\n0.144897 0.769085 0.347539 O\n0.769085 0.144897 0.847539 O\n0.289529 0.104299 0.186004 O\n0.104299 0.289529 0.686004 O\n0.667482 0.565159 0.018957 O\n0.565159 0.667482 0.518957 O\n0.227242 0.344901 0.124671 O\n0.344901 0.227242 0.624671 O\n0.240232 0.285102 0.401220 O\n0.285102 0.240232 0.901220 O\n0.863794 0.069874 0.335495 O\n0.069874 0.863794 0.835495 O\n0.187592 0.507008 0.306560 O\n0.507008 0.187592 0.806560 O\n0.998864 0.722296 0.116153 O\n0.722296 0.998864 0.616153 O\n0.444458 0.830631 0.455947 O\n0.830631 0.444458 0.955947 O\n0.614175 0.200453 0.362524 O\n0.200453 0.614175 0.862524 O\n0.728243 0.837922 0.075497 O\n0.837922 0.728243 0.575497 O\n0.724899 0.198697 0.173974 O\n0.198697 0.724899 0.673974 O\n",
"nsites": 38,
"nelements": 4,
"elements": [
"Ca",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si",
"density": 2.266623627487655,
"density_atomic": 0.06713835559622522,
"volume": 565.9953935800077,
"volume_molar": 8.969747183290542,
"formula_full": "Ca2 Al4 Si6 O26",
"formula_reduced": "CaAl2Si3O13",
"formula_anonymous": "AB2C3D13",
"energy": -276.86528777,
"energy_per_atom": -7.285928625526316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.00328777,
"band_gap": 0.5198,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9997731,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.033000Z",
"spacegroup": 9
},
{
"id": "mp-560584",
"created_at": "2022-09-04T14:47:00.687615Z",
"structure_string": "Si6 Ag18 O21\n1.0\n4.962341 6.505740 0.000000\n-4.962341 6.505740 0.000000\n0.000000 3.086696 10.408419\nSi Ag O\n6 18 21\ndirect\n0.894833 0.894833 0.126701 Si\n0.105167 0.105167 0.873299 Si\n0.802788 0.802788 0.617372 Si\n0.343921 0.343921 0.872452 Si\n0.197212 0.197212 0.382628 Si\n0.656079 0.656079 0.127548 Si\n0.725005 0.440020 0.861395 Ag\n0.274995 0.559980 0.138605 Ag\n0.449171 0.104013 0.620598 Ag\n0.541149 0.541149 0.635654 Ag\n0.996407 0.637448 0.865267 Ag\n0.895987 0.550829 0.379402 Ag\n0.859885 0.161824 0.656998 Ag\n0.003593 0.362552 0.134733 Ag\n0.161824 0.859885 0.656998 Ag\n0.550829 0.895987 0.379402 Ag\n0.440020 0.725005 0.861395 Ag\n0.362552 0.003593 0.134733 Ag\n0.458851 0.458851 0.364346 Ag\n0.559980 0.274995 0.138605 Ag\n0.104013 0.449171 0.620598 Ag\n0.838176 0.140115 0.343002 Ag\n0.140115 0.838176 0.343002 Ag\n0.637448 0.996407 0.865267 Ag\n0.246362 0.246362 0.221769 O\n0.249205 0.525092 0.926705 O\n0.625978 0.625978 0.285892 O\n0.474908 0.750795 0.073295 O\n0.739863 0.013590 0.570624 O\n0.025482 0.752836 0.213362 O\n0.750795 0.474908 0.073295 O\n0.247164 0.974518 0.786638 O\n0.294428 0.294428 0.453555 O\n0.974518 0.247164 0.786638 O\n0.986410 0.260137 0.429376 O\n0.525092 0.249205 0.926705 O\n0.790258 0.790258 0.067572 O\n0.705572 0.705572 0.546445 O\n0.753638 0.753638 0.778231 O\n0.209742 0.209742 0.932428 O\n0.374022 0.374022 0.714108 O\n0.752836 0.025482 0.213362 O\n0.000000 0.000000 0.000000 O\n0.013590 0.739863 0.570624 O\n0.260137 0.986410 0.429376 O\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Si",
"Ag",
"O"
],
"chemical_system": "Ag-O-Si",
"density": 6.044080032621714,
"density_atomic": 0.06695984564249835,
"volume": 672.0445599629521,
"volume_molar": 8.993659860198129,
"formula_full": "Si6 Ag18 O21",
"formula_reduced": "Si2Ag6O7",
"formula_anonymous": "A2B6C7",
"energy": -252.96135525,
"energy_per_atom": -5.62136345,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -238.53435525,
"band_gap": 0.2550000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002672,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:50.033000Z",
"spacegroup": 12
},
{
"id": "mp-1180387",
"created_at": "2022-09-04T14:47:01.464595Z",
"structure_string": "Mg1 Mn2 Br6 O12\n1.0\n5.378153 7.271228 0.000000\n-5.378153 7.271228 0.000000\n0.000000 1.034747 7.305090\nMg Mn Br O\n1 2 6 12\ndirect\n0.000000 0.000000 0.500000 Mg\n0.358865 0.358865 0.797462 Mn\n0.641135 0.641135 0.202538 Mn\n0.916448 0.258411 0.731424 Br\n0.258411 0.916448 0.731424 Br\n0.083552 0.741589 0.268576 Br\n0.741589 0.083552 0.268576 Br\n0.326695 0.326695 0.506448 Br\n0.673305 0.673305 0.493552 Br\n0.295015 0.539478 0.825192 O\n0.539478 0.295015 0.825192 O\n0.704985 0.460522 0.174808 O\n0.460522 0.704985 0.174808 O\n0.262005 0.262005 0.929470 O\n0.737995 0.737995 0.070530 O\n0.955508 0.246138 0.496799 O\n0.246138 0.955508 0.496799 O\n0.044492 0.753862 0.503201 O\n0.753862 0.044492 0.503201 O\n0.968991 0.968991 0.211950 O\n0.031009 0.031009 0.788050 O\n",
"nsites": 21,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Br",
"O"
],
"chemical_system": "Br-Mg-Mn-O",
"density": 2.3413747748778317,
"density_atomic": 0.036755540396599895,
"volume": 571.342436362128,
"volume_molar": 16.384307494924176,
"formula_full": "Mg1 Mn2 Br6 O12",
"formula_reduced": "MgMn2(BrO2)6",
"formula_anonymous": "AB2C6D12",
"energy": -100.10388126,
"energy_per_atom": -4.766851488571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.52388126,
"band_gap": 0.0648999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.0003051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.033000Z",
"spacegroup": 12
},
{
"id": "mp-864735",
"created_at": "2022-09-04T14:47:04.884488Z",
"structure_string": "Mn6 Ir2\n1.0\n2.586974 -4.480770 0.000000\n2.586974 4.480770 0.000000\n0.000000 0.000000 4.051033\nMn Ir\n6 2\ndirect\n0.156609 0.313218 0.250000 Mn\n0.686782 0.843391 0.250000 Mn\n0.156609 0.843391 0.250000 Mn\n0.843391 0.686782 0.750000 Mn\n0.313218 0.156609 0.750000 Mn\n0.843391 0.156609 0.750000 Mn\n0.666667 0.333333 0.250000 Ir\n0.333333 0.666667 0.750000 Ir\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Mn",
"Ir"
],
"chemical_system": "Ir-Mn",
"density": 12.625386765022782,
"density_atomic": 0.08518232593320828,
"volume": 93.9161957877603,
"volume_molar": 7.069706883470145,
"formula_full": "Mn6 Ir2",
"formula_reduced": "Mn3Ir",
"formula_anonymous": "AB3",
"energy": -73.84953245,
"energy_per_atom": -9.23119155625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.84953245,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2391248,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.038000Z",
"spacegroup": 194
},
{
"id": "mp-755914",
"created_at": "2022-09-04T14:47:10.135483Z",
"structure_string": "Fe8 O2 F14\n1.0\n4.811675 0.000000 0.000000\n0.000000 6.522405 0.000000\n0.000000 3.218187 9.615822\nFe O F\n8 2 14\ndirect\n0.484581 0.434780 0.371242 Fe\n0.500238 0.187901 0.879679 Fe\n0.520791 0.688523 0.867448 Fe\n0.485993 0.962182 0.364076 Fe\n0.984581 0.565220 0.628758 Fe\n0.020791 0.311477 0.132552 Fe\n0.985993 0.037818 0.635924 Fe\n0.000238 0.812099 0.120321 Fe\n0.810054 0.779071 0.718261 O\n0.310054 0.220929 0.281739 O\n0.802076 0.517471 0.229106 F\n0.795728 0.004227 0.230185 F\n0.796651 0.245942 0.722451 F\n0.678813 0.654914 0.468493 F\n0.698764 0.890711 0.976383 F\n0.712553 0.125002 0.474182 F\n0.713754 0.382634 0.980487 F\n0.295728 0.995773 0.769815 F\n0.302076 0.482529 0.770894 F\n0.296651 0.754058 0.277549 F\n0.198764 0.109289 0.023617 F\n0.212553 0.874998 0.525818 F\n0.213754 0.617366 0.019513 F\n0.178813 0.345086 0.531507 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-O",
"density": 4.097898916140737,
"density_atomic": 0.0795281314051653,
"volume": 301.78000634428605,
"volume_molar": 7.572340319829098,
"formula_full": "Fe8 O2 F14",
"formula_reduced": "Fe4OF7",
"formula_anonymous": "AB4C7",
"energy": -162.40301088,
"energy_per_atom": -6.766792120000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.51301088,
"band_gap": 1.6445,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 34.0001494,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.039000Z",
"spacegroup": 4
},
{
"id": "mp-1238821",
"created_at": "2022-09-04T14:46:59.929711Z",
"structure_string": "Si3 B1\n1.0\n3.647779 0.000000 0.000000\n0.000000 3.647779 0.000000\n0.000000 0.000000 3.647779\nSi B\n3 1\ndirect\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 B\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Si",
"B"
],
"chemical_system": "B-Si",
"density": 3.2523375581570386,
"density_atomic": 0.08240896029042476,
"volume": 48.538411186153105,
"volume_molar": 7.307628610744315,
"formula_full": "Si3 B1",
"formula_reduced": "Si3B",
"formula_anonymous": "AB3",
"energy": -19.11456113,
"energy_per_atom": -4.7786402825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.11456113,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.64e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.041000Z",
"spacegroup": 221
},
{
"id": "mp-1028287",
"created_at": "2022-09-04T14:46:59.512595Z",
"structure_string": "Sr1 Mg14 Sn1\n1.0\n6.574970 0.049271 0.000000\n-3.244815 5.620184 0.000000\n0.000000 0.000000 10.576009\nSr Mg Sn\n1 14 1\ndirect\n0.164167 0.832083 0.125000 Sr\n0.163828 0.331914 0.625000 Mg\n0.165918 0.832959 0.625000 Mg\n0.663331 0.336331 0.125000 Mg\n0.667320 0.331757 0.625000 Mg\n0.663331 0.826999 0.125000 Mg\n0.667320 0.835562 0.625000 Mg\n0.336930 0.172932 0.385660 Mg\n0.336930 0.172932 0.864340 Mg\n0.336930 0.663998 0.385660 Mg\n0.336930 0.663998 0.864340 Mg\n0.832848 0.166424 0.372505 Mg\n0.832848 0.166424 0.877495 Mg\n0.826351 0.663176 0.385988 Mg\n0.826351 0.663176 0.864012 Mg\n0.178669 0.339334 0.125000 Sn\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Sr",
"Mg",
"Sn"
],
"chemical_system": "Mg-Sn-Sr",
"density": 2.312478373797154,
"density_atomic": 0.040764201320965705,
"volume": 392.5012506444211,
"volume_molar": 14.773111124104652,
"formula_full": "Sr1 Mg14 Sn1",
"formula_reduced": "SrMg14Sn",
"formula_anonymous": "ABC14",
"energy": -28.35807606,
"energy_per_atom": -1.77237975375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.35807606,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.047000Z",
"spacegroup": 38
},
{
"id": "mp-1199810",
"created_at": "2022-09-04T14:47:01.941348Z",
"structure_string": "Hf6 Mo12 O48\n1.0\n-5.940463 -9.515015 -0.715189\n-5.270013 9.127931 1.430378\n0.716544 -1.241090 -10.449960\nHf Mo O\n6 12 48\ndirect\n0.870552 0.935276 0.750000 Hf\n0.129448 0.064724 0.250000 Hf\n0.663365 0.392525 0.438103 Hf\n0.336635 0.729160 0.938103 Hf\n0.336635 0.607475 0.561897 Hf\n0.663365 0.270840 0.061897 Hf\n0.349367 0.334279 0.740175 Mo\n0.620390 0.999927 0.732346 Mo\n0.035407 0.700714 0.679192 Mo\n0.650633 0.984912 0.240175 Mo\n0.964593 0.665307 0.179192 Mo\n0.379610 0.379537 0.232346 Mo\n0.650633 0.665721 0.259825 Mo\n0.379610 0.000073 0.267654 Mo\n0.964593 0.299286 0.320808 Mo\n0.349367 0.015088 0.759825 Mo\n0.035407 0.334693 0.820808 Mo\n0.620390 0.620463 0.767654 Mo\n0.913995 0.297079 0.944343 O\n0.749568 0.693803 0.877085 O\n0.329345 0.157462 0.872758 O\n0.086005 0.383084 0.444343 O\n0.670655 0.828117 0.372758 O\n0.250432 0.944234 0.377085 O\n0.086005 0.702921 0.055657 O\n0.250432 0.306197 0.122915 O\n0.670655 0.842538 0.127242 O\n0.913995 0.616916 0.555657 O\n0.329345 0.171883 0.627242 O\n0.749568 0.055766 0.622915 O\n0.992522 0.129786 0.729156 O\n0.711390 0.745603 0.653411 O\n0.209061 0.896206 0.653216 O\n0.007478 0.137264 0.229156 O\n0.790939 0.687145 0.153216 O\n0.288610 0.034213 0.153411 O\n0.007478 0.870214 0.270844 O\n0.288610 0.254397 0.346589 O\n0.790939 0.103794 0.346784 O\n0.992522 0.862736 0.770844 O\n0.209061 0.312855 0.846784 O\n0.711390 0.965787 0.846589 O\n0.182875 0.540110 0.878701 O\n0.493853 0.688988 0.859231 O\n0.357889 0.891645 0.855184 O\n0.817125 0.357235 0.378701 O\n0.642111 0.533756 0.355184 O\n0.506147 0.195135 0.359231 O\n0.817125 0.459890 0.121299 O\n0.506147 0.311012 0.140769 O\n0.642111 0.108355 0.144816 O\n0.182875 0.642765 0.621299 O\n0.357889 0.466244 0.644816 O\n0.493853 0.804865 0.640769 O\n0.969436 0.360101 0.697698 O\n0.624360 0.461450 0.623099 O\n0.503610 0.068890 0.660342 O\n0.030564 0.390665 0.197698 O\n0.496390 0.565281 0.160342 O\n0.375640 0.837091 0.123099 O\n0.030564 0.639899 0.302302 O\n0.375640 0.538550 0.376901 O\n0.496390 0.931110 0.339658 O\n0.969436 0.609335 0.802302 O\n0.503610 0.434719 0.839658 O\n0.624360 0.162909 0.876901 O\n",
"nsites": 66,
"nelements": 3,
"elements": [
"Hf",
"Mo",
"O"
],
"chemical_system": "Hf-Mo-O",
"density": 4.638987628778257,
"density_atomic": 0.061662211052178506,
"volume": 1070.347606318412,
"volume_molar": 9.766339314209912,
"formula_full": "Hf6 Mo12 O48",
"formula_reduced": "Hf(MoO4)2",
"formula_anonymous": "AB2C8",
"energy": -574.7464711,
"energy_per_atom": -8.708279865151516,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -503.3464711,
"band_gap": 2.1393,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.050000Z",
"spacegroup": 15
}
]
}