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_stable&page=59",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_stable&page=57",
"results": [
{
"id": "mp-505824",
"created_at": "2022-09-04T14:39:48.332565Z",
"structure_string": "Cs2 Pd1 C2\n1.0\n2.868632 -4.968617 0.000000\n2.868632 4.968617 0.000000\n0.000000 0.000000 5.317239\nCs Pd C\n2 1 2\ndirect\n0.333333 0.666667 0.273403 Cs\n0.666667 0.333333 0.726597 Cs\n0.000000 0.000000 0.000000 Pd\n0.000000 0.000000 0.619688 C\n0.000000 0.000000 0.380312 C\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Cs",
"Pd",
"C"
],
"chemical_system": "C-Cs-Pd",
"density": 4.34104572985297,
"density_atomic": 0.032987049146597,
"volume": 151.57463699707156,
"volume_molar": 18.25607599284537,
"formula_full": "Cs2 Pd1 C2",
"formula_reduced": "Cs2PdC2",
"formula_anonymous": "AB2C2",
"energy": -25.20149705,
"energy_per_atom": -5.04029941,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.20149705,
"band_gap": 1.7513999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.86e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:24.049000Z",
"spacegroup": 164
},
{
"id": "mp-22175",
"created_at": "2022-09-04T14:39:48.333893Z",
"structure_string": "Eu2 C4 S4 N4\n1.0\n3.223245 5.113027 0.000000\n-3.223245 5.113027 0.000000\n0.000000 0.167552 8.119060\nEu C S N\n2 4 4 4\ndirect\n0.912175 0.087825 0.750000 Eu\n0.087825 0.912175 0.250000 Eu\n0.513295 0.247956 0.101540 C\n0.247956 0.513295 0.601540 C\n0.486705 0.752044 0.898460 C\n0.752044 0.486705 0.398460 C\n0.765054 0.640100 0.826646 S\n0.359900 0.234946 0.673354 S\n0.234946 0.359900 0.173354 S\n0.640100 0.765054 0.326646 S\n0.719241 0.161694 0.050016 N\n0.161694 0.719241 0.550016 N\n0.838306 0.280759 0.449984 N\n0.280759 0.838306 0.949984 N\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Eu",
"C",
"S",
"N"
],
"chemical_system": "C-Eu-N-S",
"density": 3.327479644452837,
"density_atomic": 0.05231435623960665,
"volume": 267.6129652800878,
"volume_molar": 11.511449615126295,
"formula_full": "Eu2 C4 S4 N4",
"formula_reduced": "EuC2(SN)2",
"formula_anonymous": "AB2C2D2",
"energy": -116.80487383000002,
"energy_per_atom": -8.34320527357143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -113.34887383,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0015368,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:23.769000Z",
"spacegroup": 15
},
{
"id": "mp-1103150",
"created_at": "2022-09-04T14:39:48.340393Z",
"structure_string": "Mo4 P4 Rh4\n1.0\n3.946424 0.000000 0.000000\n0.000000 5.995204 0.000000\n0.000000 0.000000 7.038917\nMo P Rh\n4 4 4\ndirect\n0.250000 0.032441 0.163687 Mo\n0.250000 0.532441 0.336313 Mo\n0.750000 0.967559 0.836313 Mo\n0.750000 0.467559 0.663687 Mo\n0.250000 0.748152 0.614412 P\n0.250000 0.248152 0.885588 P\n0.750000 0.251848 0.385588 P\n0.750000 0.751848 0.114412 P\n0.250000 0.137657 0.572670 Rh\n0.250000 0.637657 0.927330 Rh\n0.750000 0.862343 0.427330 Rh\n0.750000 0.362343 0.072670 Rh\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Mo",
"P",
"Rh"
],
"chemical_system": "Mo-P-Rh",
"density": 9.16604449589729,
"density_atomic": 0.07205559234516087,
"volume": 166.53807996633446,
"volume_molar": 8.357631328811685,
"formula_full": "Mo4 P4 Rh4",
"formula_reduced": "MoPRh",
"formula_anonymous": "ABC",
"energy": -101.58440817000002,
"energy_per_atom": -8.4653673475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.58440817000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001131,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:30.028000Z",
"spacegroup": 62
},
{
"id": "mp-1100482",
"created_at": "2022-09-04T14:39:48.343459Z",
"structure_string": "Li9 Mn7 O16\n1.0\n2.881359 0.000000 0.000000\n0.000000 8.856991 0.000000\n0.000000 0.176691 11.708568\nLi Mn O\n9 7 16\ndirect\n0.500000 0.005872 0.742429 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.994128 0.257571 Li\n0.000000 0.768928 0.622057 Li\n0.000000 0.245923 0.875611 Li\n0.000000 0.754077 0.124389 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.231072 0.377943 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.233138 0.620619 Mn\n0.000000 0.766862 0.379381 Mn\n0.000000 0.749860 0.871083 Mn\n0.000000 0.250140 0.128917 Mn\n0.500000 0.491053 0.746899 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.508947 0.253101 Mn\n0.500000 0.243400 0.734814 O\n0.500000 0.741377 0.985788 O\n0.500000 0.246907 0.244274 O\n0.000000 0.027014 0.624066 O\n0.000000 0.491705 0.860846 O\n0.000000 0.994031 0.113524 O\n0.500000 0.748078 0.490611 O\n0.000000 0.522575 0.367627 O\n0.500000 0.753093 0.755726 O\n0.500000 0.258623 0.014212 O\n0.500000 0.756600 0.265186 O\n0.000000 0.477425 0.632373 O\n0.000000 0.005969 0.886476 O\n0.000000 0.508295 0.139154 O\n0.500000 0.251922 0.509389 O\n0.000000 0.972986 0.375934 O\n",
"nsites": 32,
"nelements": 3,
"elements": [
"Li",
"Mn",
"O"
],
"chemical_system": "Li-Mn-O",
"density": 3.906905891517107,
"density_atomic": 0.1070933786729895,
"volume": 298.8046543728185,
"volume_molar": 5.6232615261758205,
"formula_full": "Li9 Mn7 O16",
"formula_reduced": "Li9Mn7O16",
"formula_anonymous": "A7B9C16",
"energy": -228.61216354,
"energy_per_atom": -7.144130110625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -205.94416354,
"band_gap": 1.0428000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 26.0010366,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.226000Z",
"spacegroup": 10
},
{
"id": "mp-19759",
"created_at": "2022-09-04T14:39:48.343625Z",
"structure_string": "Ba1 Y1 Co2 O5\n1.0\n3.907875 0.000000 0.000000\n0.000000 3.907875 0.000000\n0.000000 0.000000 7.691641\nBa Y Co O\n1 1 2 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.260783 Co\n0.500000 0.500000 0.739217 Co\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.683539 O\n0.500000 0.000000 0.316461 O\n0.000000 0.500000 0.316461 O\n0.000000 0.500000 0.683539 O\n",
"nsites": 9,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Co",
"O"
],
"chemical_system": "Ba-Co-O-Y",
"density": 5.995331292424629,
"density_atomic": 0.0766200050782383,
"volume": 117.4627956603489,
"volume_molar": 7.859749883663758,
"formula_full": "Ba1 Y1 Co2 O5",
"formula_reduced": "BaYCo2O5",
"formula_anonymous": "ABC2D5",
"energy": -68.6319074,
"energy_per_atom": -7.625767488888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.92090739999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.5513954,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.008000Z",
"spacegroup": 123
},
{
"id": "mp-1216403",
"created_at": "2022-09-04T14:39:48.344948Z",
"structure_string": "V1 P3 Pb6 O16\n1.0\n5.939106 0.000000 0.000000\n-2.933217 7.019472 0.000000\n-0.057491 -2.000296 9.461780\nV P Pb O\n1 3 6 16\ndirect\n0.643966 0.794717 0.053082 V\n0.849537 0.200099 0.444207 P\n0.351080 0.200266 0.944921 P\n0.152406 0.800492 0.555564 P\n0.010324 0.371913 0.155254 Pb\n0.650129 0.641003 0.352899 Pb\n0.997257 0.641345 0.842656 Pb\n0.353871 0.357245 0.652560 Pb\n0.294838 0.002089 0.253718 Pb\n0.702689 0.001423 0.746862 Pb\n0.638282 0.708669 0.869627 O\n0.919624 0.277647 0.608213 O\n0.358300 0.279372 0.107677 O\n0.080525 0.722402 0.393140 O\n0.851436 0.729112 0.139047 O\n0.095311 0.261702 0.370274 O\n0.167110 0.262265 0.868012 O\n0.906491 0.738403 0.629442 O\n0.742263 0.043839 0.084282 O\n0.713578 0.975547 0.416426 O\n0.262092 0.974845 0.918143 O\n0.288155 0.024689 0.582955 O\n0.362846 0.702499 0.122357 O\n0.680795 0.289105 0.388029 O\n0.606124 0.287064 0.887055 O\n0.320970 0.712249 0.613599 O\n",
"nsites": 26,
"nelements": 4,
"elements": [
"V",
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb-V",
"density": 6.916754334405473,
"density_atomic": 0.06591359201939047,
"volume": 394.4558201645469,
"volume_molar": 9.136417202431337,
"formula_full": "V1 P3 Pb6 O16",
"formula_reduced": "VP3(Pb3O8)2",
"formula_anonymous": "AB3C6D16",
"energy": -185.24161749,
"energy_per_atom": -7.124677595769231,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -172.54961749,
"band_gap": 3.2286,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0058297,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.742000Z",
"spacegroup": 1
},
{
"id": "mp-1187447",
"created_at": "2022-09-04T14:39:48.348295Z",
"structure_string": "Th1 Pa3\n1.0\n4.736582 0.000000 0.000000\n0.000000 4.736582 0.000000\n0.000000 0.000000 4.736582\nTh Pa\n1 3\ndirect\n0.000000 0.000000 0.000000 Th\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Th",
"Pa"
],
"chemical_system": "Pa-Th",
"density": 14.45652965245831,
"density_atomic": 0.037641317037220685,
"volume": 106.26620731800375,
"volume_molar": 15.99875146250902,
"formula_full": "Th1 Pa3",
"formula_reduced": "ThPa3",
"formula_anonymous": "AB3",
"energy": -35.6507503,
"energy_per_atom": -8.912687575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -35.6507503,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0005287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.338000Z",
"spacegroup": 221
},
{
"id": "mp-757540",
"created_at": "2022-09-04T14:39:48.351272Z",
"structure_string": "Li12 Fe12 Si12 O48\n1.0\n12.148222 0.000000 0.000000\n0.000000 10.765646 0.000000\n0.000000 5.358275 9.442867\nLi Fe Si O\n12 12 12 48\ndirect\n0.663953 0.500000 0.500000 Li\n0.164526 0.500000 0.500000 Li\n0.000139 0.000000 0.000000 Li\n0.666365 0.000000 0.000000 Li\n0.333147 0.000000 0.000000 Li\n0.832597 0.000000 0.500000 Li\n0.337655 0.000000 0.500000 Li\n0.557433 0.500000 0.000000 Li\n0.983966 0.500000 0.000000 Li\n0.788202 0.500000 0.000000 Li\n0.352051 0.500000 0.000000 Li\n0.168327 0.500000 0.000000 Li\n0.165463 0.750465 0.247826 Fe\n0.834383 0.503210 0.255074 Fe\n0.165463 0.249535 0.752174 Fe\n0.499179 0.249311 0.501211 Fe\n0.834929 0.001179 0.750099 Fe\n0.164729 0.244291 0.250597 Fe\n0.500541 0.753831 0.997837 Fe\n0.164729 0.755709 0.749403 Fe\n0.834929 0.998821 0.249901 Fe\n0.499179 0.750689 0.498789 Fe\n0.834383 0.496790 0.744926 Fe\n0.500541 0.246169 0.002163 Fe\n0.664925 0.752926 0.249092 Si\n0.664925 0.247074 0.750908 Si\n0.330480 0.494543 0.244992 Si\n0.000887 0.252852 0.495904 Si\n0.670508 0.253220 0.253120 Si\n0.334080 0.001652 0.751647 Si\n0.997333 0.745190 0.000367 Si\n0.334080 0.998348 0.248353 Si\n0.670508 0.746780 0.746880 Si\n0.000887 0.747148 0.504096 Si\n0.330480 0.505457 0.755008 Si\n0.997333 0.254810 0.999633 Si\n0.062280 0.791869 0.103173 O\n0.596130 0.801691 0.101275 O\n0.744013 0.612308 0.302894 O\n0.246754 0.584592 0.290868 O\n0.909501 0.609293 0.074273 O\n0.416443 0.583320 0.106635 O\n0.585450 0.302879 0.612293 O\n0.928489 0.396081 0.398756 O\n0.398156 0.386608 0.384035 O\n0.086392 0.298265 0.586153 O\n0.263852 0.097472 0.804931 O\n0.743740 0.402243 0.190620 O\n0.255242 0.415793 0.172729 O\n0.735386 0.098211 0.804790 O\n0.915899 0.117337 0.585155 O\n0.599998 0.218500 0.391701 O\n0.075006 0.209262 0.397555 O\n0.412695 0.085058 0.612815 O\n0.588479 0.297316 0.114019 O\n0.937208 0.897241 0.895659 O\n0.081061 0.321518 0.074168 O\n0.401881 0.902487 0.900217 O\n0.754946 0.117824 0.298666 O\n0.255881 0.911972 0.699797 O\n0.255881 0.088028 0.300203 O\n0.754946 0.882176 0.701334 O\n0.401881 0.097513 0.099783 O\n0.081061 0.678482 0.925832 O\n0.937208 0.102759 0.104341 O\n0.588479 0.702684 0.885981 O\n0.412695 0.914942 0.387185 O\n0.075006 0.790738 0.602445 O\n0.599998 0.781500 0.608299 O\n0.915899 0.882663 0.414845 O\n0.735386 0.901789 0.195210 O\n0.255242 0.584207 0.827271 O\n0.743740 0.597757 0.809380 O\n0.263852 0.902528 0.195069 O\n0.086392 0.701735 0.413847 O\n0.398156 0.613392 0.615965 O\n0.928489 0.603919 0.601244 O\n0.585450 0.697121 0.387707 O\n0.416443 0.416680 0.893365 O\n0.909501 0.390707 0.925727 O\n0.246754 0.415408 0.709132 O\n0.744013 0.387692 0.697106 O\n0.596130 0.198309 0.898725 O\n0.062280 0.208131 0.896827 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.4988398913980037,
"density_atomic": 0.0680178027607289,
"volume": 1234.9707957414153,
"volume_molar": 8.853771388623825,
"formula_full": "Li12 Fe12 Si12 O48",
"formula_reduced": "LiFeSiO4",
"formula_anonymous": "ABCD4",
"energy": -634.79770258,
"energy_per_atom": -7.557115506904761,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -574.74970258,
"band_gap": 2.7333,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0004965,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.497000Z",
"spacegroup": 3
},
{
"id": "mp-16320",
"created_at": "2022-09-04T14:39:48.354171Z",
"structure_string": "Mn1 Cu2 Sb1\n1.0\n0.000000 3.147423 3.147423\n3.147423 0.000000 3.147423\n3.147423 3.147423 0.000000\nMn Cu Sb\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Mn\n0.750000 0.750000 0.750000 Cu\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Sb\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Mn",
"Cu",
"Sb"
],
"chemical_system": "Cu-Mn-Sb",
"density": 8.08960465106064,
"density_atomic": 0.06414527232881949,
"volume": 62.35845378433075,
"volume_molar": 9.388284656629862,
"formula_full": "Mn1 Cu2 Sb1",
"formula_reduced": "MnCu2Sb",
"formula_anonymous": "ABC2",
"energy": -20.78258074,
"energy_per_atom": -5.195645185,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.59058074,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9633812,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.114000Z",
"spacegroup": 225
},
{
"id": "mp-1224775",
"created_at": "2022-09-04T14:39:48.358080Z",
"structure_string": "Gd2 Si3 Ni1\n1.0\n2.027290 -3.511369 0.000000\n2.027290 3.511369 0.000000\n0.000000 0.000000 8.064436\nGd Si Ni\n2 3 1\ndirect\n0.000000 0.000000 0.741454 Gd\n0.000000 0.000000 0.258546 Gd\n0.666667 0.333333 0.000000 Si\n0.333333 0.666667 0.500000 Si\n0.333333 0.666667 0.000000 Si\n0.666667 0.333333 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Si",
"Ni"
],
"chemical_system": "Gd-Ni-Si",
"density": 6.616012092364858,
"density_atomic": 0.052258255302517764,
"volume": 114.814395644604,
"volume_molar": 11.523807530768936,
"formula_full": "Gd2 Si3 Ni1",
"formula_reduced": "Gd2Si3Ni",
"formula_anonymous": "AB2C3",
"energy": -54.37772038999999,
"energy_per_atom": -9.062953398333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.37772038999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.5258358,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.593000Z",
"spacegroup": 187
},
{
"id": "mp-862853",
"created_at": "2022-09-04T14:39:48.363163Z",
"structure_string": "Pa2 P6\n1.0\n2.778835 -4.813083 0.000000\n2.778835 4.813083 0.000000\n0.000000 0.000000 5.462049\nPa P\n2 6\ndirect\n0.333333 0.666667 0.750000 Pa\n0.666667 0.333333 0.250000 Pa\n0.189879 0.379758 0.250000 P\n0.620242 0.810121 0.250000 P\n0.189879 0.810121 0.250000 P\n0.810121 0.620242 0.750000 P\n0.379758 0.189879 0.750000 P\n0.810121 0.189879 0.750000 P\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Pa",
"P"
],
"chemical_system": "P-Pa",
"density": 7.363681323947065,
"density_atomic": 0.05475430719123788,
"volume": 146.10722718230664,
"volume_molar": 10.998478601814359,
"formula_full": "Pa2 P6",
"formula_reduced": "PaP3",
"formula_anonymous": "AB3",
"energy": -57.1043101,
"energy_per_atom": -7.1380387625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -57.1043101,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004437,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.271000Z",
"spacegroup": 194
},
{
"id": "mp-555531",
"created_at": "2022-09-04T14:39:46.321806Z",
"structure_string": "K20 Tl12 O4\n1.0\n4.242393 -16.795644 0.000000\n4.242393 16.795644 0.000000\n0.000000 0.000000 8.971904\nK Tl O\n20 12 4\ndirect\n0.509170 0.044575 0.750000 K\n0.680154 0.319846 0.467430 K\n0.449853 0.550147 0.532398 K\n0.044575 0.509170 0.250000 K\n0.378615 0.124694 0.750000 K\n0.210016 0.196394 0.750000 K\n0.449853 0.550147 0.967602 K\n0.789984 0.803606 0.250000 K\n0.550147 0.449853 0.467602 K\n0.319846 0.680154 0.532570 K\n0.490830 0.955425 0.250000 K\n0.955425 0.490830 0.750000 K\n0.319846 0.680154 0.967430 K\n0.875306 0.621385 0.750000 K\n0.550147 0.449853 0.032398 K\n0.124694 0.378615 0.250000 K\n0.621385 0.875306 0.250000 K\n0.680154 0.319846 0.032570 K\n0.803606 0.789984 0.750000 K\n0.196394 0.210016 0.250000 K\n0.815347 0.184653 0.945021 Tl\n0.075954 0.924046 0.037103 Tl\n0.086451 0.338211 0.750000 Tl\n0.913549 0.661789 0.250000 Tl\n0.661789 0.913549 0.750000 Tl\n0.924046 0.075954 0.962897 Tl\n0.075954 0.924046 0.462897 Tl\n0.184653 0.815347 0.445021 Tl\n0.338211 0.086451 0.250000 Tl\n0.184653 0.815347 0.054979 Tl\n0.815347 0.184653 0.554979 Tl\n0.924046 0.075954 0.537103 Tl\n0.512161 0.487839 0.750000 O\n0.487839 0.512161 0.250000 O\n0.675397 0.324603 0.750000 O\n0.324603 0.675397 0.250000 O\n",
"nsites": 36,
"nelements": 3,
"elements": [
"K",
"Tl",
"O"
],
"chemical_system": "K-O-Tl",
"density": 4.2840224206993005,
"density_atomic": 0.0281566076294387,
"volume": 1278.563116472908,
"volume_molar": 21.38801960540035,
"formula_full": "K20 Tl12 O4",
"formula_reduced": "K5Tl3O",
"formula_anonymous": "AB3C5",
"energy": -88.24756384,
"energy_per_atom": -2.4513212177777777,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.49956384,
"band_gap": 0.1349,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009128,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:42.895000Z",
"spacegroup": 63
}
]
}