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=decomposes_to&page=12126",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=decomposes_to&page=12124",
"results": [
{
"id": "mp-496",
"created_at": "2022-09-04T14:39:25.515847Z",
"structure_string": "Sr4 Si8\n1.0\n6.563799 0.000000 0.000000\n0.000000 6.563799 0.000000\n0.000000 0.000000 6.563799\nSr Si\n4 8\ndirect\n0.625000 0.375000 0.875000 Sr\n0.375000 0.875000 0.625000 Sr\n0.875000 0.625000 0.375000 Sr\n0.125000 0.125000 0.125000 Sr\n0.827907 0.827907 0.827907 Si\n0.577907 0.922093 0.077907 Si\n0.922093 0.077907 0.577907 Si\n0.077907 0.577907 0.922093 Si\n0.422093 0.422093 0.422093 Si\n0.172093 0.327907 0.672093 Si\n0.672093 0.172093 0.327907 Si\n0.327907 0.672093 0.172093 Si\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Sr",
"Si"
],
"chemical_system": "Si-Sr",
"density": 3.377341469535308,
"density_atomic": 0.04243414204885328,
"volume": 282.7911540236804,
"volume_molar": 14.191734460112032,
"formula_full": "Sr4 Si8",
"formula_reduced": "SrSi2",
"formula_anonymous": "AB2",
"energy": -53.94345151,
"energy_per_atom": -4.495287625833334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -54.51145151,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:32.069000Z",
"spacegroup": 212
},
{
"id": "mp-1306908",
"created_at": "2022-09-04T14:39:23.444638Z",
"structure_string": "Li16 Si8 Ni4 O28\n1.0\n-0.000269 4.512854 -0.000104\n-15.538845 2.258397 6.834522\n3.715697 -2.256297 6.636724\nLi Si Ni O\n16 8 4 28\ndirect\n0.453085 0.283999 0.151224 Li\n0.692487 0.533978 0.899459 Li\n0.945765 0.786796 0.653116 Li\n0.206549 0.036564 0.403977 Li\n0.089124 0.213386 0.346055 Li\n0.329678 0.463301 0.096922 Li\n0.577058 0.716128 0.850491 Li\n0.835720 0.965943 0.598673 Li\n0.905414 0.179527 0.963989 Li\n0.145612 0.431914 0.716142 Li\n0.393013 0.681529 0.468778 Li\n0.652330 0.929012 0.215812 Li\n0.615652 0.320908 0.534104 Li\n0.855824 0.568442 0.281254 Li\n0.111356 0.818178 0.034005 Li\n0.370894 0.070502 0.786049 Li\n0.959707 0.389660 0.322153 Si\n0.196201 0.639840 0.070573 Si\n0.450830 0.891138 0.819543 Si\n0.714382 0.140807 0.571060 Si\n0.534241 0.109124 0.179019 Si\n0.772534 0.358946 0.930475 Si\n0.015309 0.610224 0.679293 Si\n0.277265 0.860261 0.427851 Si\n0.490723 0.503109 0.490385 Ni\n0.753694 0.746712 0.259615 Ni\n0.009680 0.996917 0.009232 Ni\n0.247239 0.253096 0.740668 Ni\n0.816539 0.124986 0.375049 O\n0.057832 0.373960 0.125618 O\n0.297479 0.625036 0.874938 O\n0.556202 0.876016 0.624440 O\n0.612693 0.279550 0.943648 O\n0.853456 0.531077 0.692331 O\n0.116401 0.781912 0.446163 O\n0.375678 0.030393 0.197011 O\n0.459174 0.219595 0.553110 O\n0.702276 0.468037 0.303916 O\n0.942208 0.718990 0.057539 O\n0.198357 0.970542 0.806216 O\n0.272819 0.407985 0.483296 O\n0.510264 0.655349 0.232311 O\n0.765935 0.905725 0.980640 O\n0.028545 0.158070 0.731883 O\n0.704748 0.091908 0.018197 O\n0.941246 0.344363 0.769444 O\n0.183421 0.594590 0.517646 O\n0.447661 0.841846 0.266781 O\n0.819442 0.311116 0.348118 O\n0.055102 0.560869 0.094516 O\n0.305194 0.812858 0.843071 O\n0.568707 0.062902 0.595565 O\n0.286054 0.187071 0.154431 O\n0.525250 0.437291 0.907058 O\n0.771466 0.689204 0.655347 O\n0.032484 0.938815 0.401799 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Si",
"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 2.9160037603076763,
"density_atomic": 0.09655334862225573,
"volume": 579.9902416547767,
"volume_molar": 6.237112276199071,
"formula_full": "Li16 Si8 Ni4 O28",
"formula_reduced": "Li4Si2NiO7",
"formula_anonymous": "AB2C4D7",
"energy": -381.90332231,
"energy_per_atom": -6.819702184107143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -352.50332231,
"band_gap": 3.5697,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0009043,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.779000Z",
"spacegroup": 5
},
{
"id": "mp-1195280",
"created_at": "2022-09-04T14:39:23.450047Z",
"structure_string": "Mg64 Si31 Bi1\n1.0\n12.753343 0.000000 0.000000\n0.000000 12.753343 0.000000\n0.000000 0.000000 12.753343\nMg Si Bi\n64 31 1\ndirect\n0.874686 0.625013 0.374987 Mg\n0.625013 0.625013 0.125314 Mg\n0.625013 0.874686 0.374987 Mg\n0.874686 0.374987 0.625013 Mg\n0.625013 0.374987 0.874686 Mg\n0.625013 0.125314 0.625013 Mg\n0.125314 0.625013 0.625013 Mg\n0.374987 0.625013 0.874686 Mg\n0.374987 0.874686 0.625013 Mg\n0.125314 0.374987 0.374987 Mg\n0.374987 0.374987 0.125314 Mg\n0.374987 0.125314 0.374987 Mg\n0.125314 0.374987 0.625013 Mg\n0.374987 0.374987 0.874686 Mg\n0.374987 0.125314 0.625013 Mg\n0.125314 0.625013 0.374987 Mg\n0.374987 0.625013 0.125314 Mg\n0.374987 0.874686 0.374987 Mg\n0.874686 0.374987 0.374987 Mg\n0.625013 0.374987 0.125314 Mg\n0.625013 0.125314 0.374987 Mg\n0.874686 0.625013 0.625013 Mg\n0.625013 0.625013 0.874686 Mg\n0.625013 0.874686 0.625013 Mg\n0.375888 0.874792 0.125208 Mg\n0.874792 0.874792 0.624112 Mg\n0.874792 0.375888 0.125208 Mg\n0.375888 0.125208 0.874792 Mg\n0.874792 0.125208 0.375888 Mg\n0.874792 0.624112 0.874792 Mg\n0.624112 0.874792 0.874792 Mg\n0.125208 0.874792 0.375888 Mg\n0.125208 0.375888 0.874792 Mg\n0.624112 0.125208 0.125208 Mg\n0.125208 0.125208 0.624112 Mg\n0.125208 0.624112 0.125208 Mg\n0.624112 0.125208 0.874792 Mg\n0.125208 0.125208 0.375888 Mg\n0.125208 0.624112 0.874792 Mg\n0.624112 0.874792 0.125208 Mg\n0.125208 0.874792 0.624112 Mg\n0.125208 0.375888 0.125208 Mg\n0.375888 0.125208 0.125208 Mg\n0.874792 0.125208 0.624112 Mg\n0.874792 0.624112 0.125208 Mg\n0.375888 0.874792 0.874792 Mg\n0.874792 0.874792 0.375888 Mg\n0.874792 0.375888 0.874792 Mg\n0.374682 0.625318 0.374682 Mg\n0.625318 0.625318 0.625318 Mg\n0.625318 0.374682 0.374682 Mg\n0.374682 0.374682 0.625318 Mg\n0.625318 0.374682 0.625318 Mg\n0.374682 0.374682 0.374682 Mg\n0.374682 0.625318 0.625318 Mg\n0.625318 0.625318 0.374682 Mg\n0.133230 0.133230 0.866770 Mg\n0.133230 0.866770 0.133230 Mg\n0.866770 0.133230 0.133230 Mg\n0.866770 0.866770 0.866770 Mg\n0.866770 0.866770 0.133230 Mg\n0.866770 0.133230 0.866770 Mg\n0.133230 0.866770 0.866770 Mg\n0.133230 0.133230 0.133230 Mg\n0.500000 0.500000 0.500000 Si\n0.500000 0.500000 0.000000 Si\n0.500000 0.000000 0.500000 Si\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.000000 0.500000 0.000000 Si\n0.500000 0.750105 0.249895 Si\n0.750105 0.750105 0.500000 Si\n0.750105 0.500000 0.249895 Si\n0.500000 0.249895 0.750105 Si\n0.750105 0.249895 0.500000 Si\n0.750105 0.500000 0.750105 Si\n0.500000 0.750105 0.750105 Si\n0.249895 0.750105 0.500000 Si\n0.249895 0.500000 0.750105 Si\n0.500000 0.249895 0.249895 Si\n0.249895 0.249895 0.500000 Si\n0.249895 0.500000 0.249895 Si\n0.749511 0.000000 0.250489 Si\n0.000000 0.749511 0.250489 Si\n0.749511 0.749511 0.000000 Si\n0.749511 0.000000 0.749511 Si\n0.000000 0.250489 0.749511 Si\n0.749511 0.250489 0.000000 Si\n0.250489 0.000000 0.749511 Si\n0.000000 0.749511 0.749511 Si\n0.250489 0.749511 0.000000 Si\n0.250489 0.000000 0.250489 Si\n0.000000 0.250489 0.250489 Si\n0.250489 0.250489 0.000000 Si\n0.000000 0.000000 0.000000 Bi\n",
"nsites": 96,
"nelements": 3,
"elements": [
"Mg",
"Si",
"Bi"
],
"chemical_system": "Bi-Mg-Si",
"density": 2.1095142664428836,
"density_atomic": 0.04628061405535393,
"volume": 2074.302641818434,
"volume_molar": 13.012231758198407,
"formula_full": "Mg64 Si31 Bi1",
"formula_reduced": "Mg64Si31Bi",
"formula_anonymous": "AB31C64",
"energy": -283.14056607,
"energy_per_atom": -2.9493808965625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.14056607,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0582318,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:36.466000Z",
"spacegroup": 221
},
{
"id": "mp-23475",
"created_at": "2022-09-04T14:39:23.456764Z",
"structure_string": "Rb2 Pb1 Cl6\n1.0\n0.000000 5.259865 5.259865\n5.259865 0.000000 5.259865\n5.259865 5.259865 0.000000\nRb Pb Cl\n2 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.000000 0.000000 0.000000 Pb\n0.755771 0.244229 0.755771 Cl\n0.244229 0.244229 0.755771 Cl\n0.755771 0.755771 0.244229 Cl\n0.244229 0.755771 0.244229 Cl\n0.244229 0.755771 0.755771 Cl\n0.755771 0.244229 0.244229 Cl\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Rb",
"Pb",
"Cl"
],
"chemical_system": "Cl-Pb-Rb",
"density": 3.371127627385001,
"density_atomic": 0.030923505567449765,
"volume": 291.04074181917605,
"volume_molar": 19.474314601443297,
"formula_full": "Rb2 Pb1 Cl6",
"formula_reduced": "Rb2PbCl6",
"formula_anonymous": "AB2C6",
"energy": -32.12134782,
"energy_per_atom": -3.5690386466666664,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.43734782,
"band_gap": 1.2605,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001711,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:25.770000Z",
"spacegroup": 225
},
{
"id": "mp-1222249",
"created_at": "2022-09-04T14:39:23.458375Z",
"structure_string": "Mg2 Al4 P6 N2 O24\n1.0\n6.546278 -6.656779 0.000000\n6.546278 6.656779 0.000000\n0.000000 0.000000 9.200673\nMg Al P N O\n2 4 6 2 24\ndirect\n0.504884 0.244279 0.750000 Mg\n0.755721 0.495116 0.250000 Mg\n0.003025 0.996975 0.500000 Al\n0.244047 0.503833 0.250000 Al\n0.003025 0.996975 0.000000 Al\n0.496167 0.755953 0.750000 Al\n0.008099 0.243919 0.250000 P\n0.756081 0.991901 0.750000 P\n0.489107 0.510893 0.500000 P\n0.246365 0.993190 0.750000 P\n0.489107 0.510893 0.000000 P\n0.006810 0.753635 0.250000 P\n0.499985 0.000110 0.250000 N\n0.999890 0.500015 0.750000 N\n0.151731 0.983466 0.886771 O\n0.483892 0.644587 0.902045 O\n0.137863 0.655716 0.250000 O\n0.850898 0.983649 0.611938 O\n0.483892 0.644587 0.597955 O\n0.869527 0.665467 0.250000 O\n0.850898 0.983649 0.888062 O\n0.490946 0.373628 0.911504 O\n0.872310 0.329680 0.250000 O\n0.151731 0.983466 0.613229 O\n0.490946 0.373628 0.588496 O\n0.141908 0.344543 0.250000 O\n0.016534 0.848269 0.386771 O\n0.355413 0.516108 0.402045 O\n0.344284 0.862137 0.750000 O\n0.016351 0.149102 0.111938 O\n0.355413 0.516108 0.097955 O\n0.334533 0.130473 0.750000 O\n0.016351 0.149102 0.388062 O\n0.626372 0.509054 0.411504 O\n0.670320 0.127690 0.750000 O\n0.016534 0.848269 0.113229 O\n0.626372 0.509054 0.088496 O\n0.655457 0.858092 0.750000 O\n",
"nsites": 38,
"nelements": 5,
"elements": [
"Mg",
"Al",
"P",
"N",
"O"
],
"chemical_system": "Al-Mg-N-O-P",
"density": 1.562175346230183,
"density_atomic": 0.0473887683890049,
"volume": 801.8777717130273,
"volume_molar": 12.707949509397361,
"formula_full": "Mg2 Al4 P6 N2 O24",
"formula_reduced": "MgAl2P3NO12",
"formula_anonymous": "ABC2D3E12",
"energy": -281.07212088,
"energy_per_atom": -7.39663476,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -264.58412088,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.3086903,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:40.556000Z",
"spacegroup": 40
},
{
"id": "mp-1026664",
"created_at": "2022-09-04T14:39:23.467399Z",
"structure_string": "Rb1 Mg14 B1\n1.0\n6.680540 0.211401 0.000000\n-3.157191 5.468415 0.000000\n0.000000 0.000000 10.299426\nRb Mg B\n1 14 1\ndirect\n0.104965 0.302482 0.125000 Rb\n0.171749 0.335874 0.625000 Mg\n0.156993 0.828496 0.625000 Mg\n0.608797 0.302042 0.125000 Mg\n0.658314 0.335419 0.625000 Mg\n0.608797 0.806754 0.125000 Mg\n0.658314 0.822894 0.625000 Mg\n0.341391 0.158098 0.377278 Mg\n0.341391 0.158098 0.872722 Mg\n0.341391 0.683293 0.377278 Mg\n0.341391 0.683293 0.872722 Mg\n0.818993 0.159497 0.397120 Mg\n0.818993 0.159497 0.852880 Mg\n0.858852 0.679427 0.348228 Mg\n0.858852 0.679427 0.901772 Mg\n0.310820 0.905409 0.125000 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Mg",
"B"
],
"chemical_system": "B-Mg-Rb",
"density": 1.8920515172449044,
"density_atomic": 0.04176101481789152,
"volume": 383.1324518757906,
"volume_molar": 14.420484718249606,
"formula_full": "Rb1 Mg14 B1",
"formula_reduced": "RbMg14B",
"formula_anonymous": "ABC14",
"energy": -25.64915904,
"energy_per_atom": -1.60307244,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -25.64915904,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:41.394000Z",
"spacegroup": 38
},
{
"id": "mp-711343",
"created_at": "2022-09-04T14:39:23.468327Z",
"structure_string": "H16 Ru8 C64 S24 N8 Cl24 O24\n1.0\n10.597685 0.000000 0.000000\n0.000000 14.790547 0.000000\n0.000000 0.000000 28.500391\nH Ru C S N Cl O\n16 8 64 24 8 24 24\ndirect\n0.883848 0.217470 0.883406 H\n0.383848 0.782530 0.116594 H\n0.383848 0.717470 0.616594 H\n0.883848 0.282530 0.383406 H\n0.774115 0.152927 0.852309 H\n0.274115 0.847073 0.147691 H\n0.274115 0.652927 0.647691 H\n0.774115 0.347073 0.352309 H\n0.266077 0.075614 0.677468 H\n0.766077 0.924386 0.322532 H\n0.766077 0.575614 0.822532 H\n0.266077 0.424386 0.177468 H\n0.184376 0.147240 0.591724 H\n0.684376 0.852760 0.408276 H\n0.684376 0.647240 0.908276 H\n0.184376 0.352760 0.091724 H\n0.481194 0.106742 0.755927 Ru\n0.981194 0.893258 0.244073 Ru\n0.981194 0.606742 0.744073 Ru\n0.481194 0.393258 0.255927 Ru\n0.991695 0.215977 0.529867 Ru\n0.491695 0.784023 0.470133 Ru\n0.491695 0.715977 0.970133 Ru\n0.991695 0.284023 0.029867 Ru\n0.946490 0.096703 0.858955 C\n0.446490 0.903297 0.141045 C\n0.446490 0.596703 0.641045 C\n0.946490 0.403297 0.358955 C\n0.369946 0.115675 0.868717 C\n0.869946 0.884325 0.131283 C\n0.869946 0.615675 0.631283 C\n0.369946 0.384325 0.368717 C\n0.307614 0.179494 0.888873 C\n0.807614 0.820506 0.111127 C\n0.807614 0.679494 0.611127 C\n0.307614 0.320506 0.388873 C\n0.031512 0.034478 0.850757 C\n0.531512 0.965522 0.149243 C\n0.531512 0.534478 0.649243 C\n0.031512 0.465522 0.350757 C\n0.653527 0.835184 0.751554 C\n0.153527 0.164816 0.248446 C\n0.153527 0.335184 0.748446 C\n0.653527 0.664816 0.251554 C\n0.662831 0.915756 0.735542 C\n0.162831 0.084244 0.264458 C\n0.162831 0.415756 0.764458 C\n0.662831 0.584244 0.235542 C\n0.629712 0.299679 0.717568 C\n0.129712 0.700321 0.282432 C\n0.129712 0.799679 0.782432 C\n0.629712 0.200321 0.217568 C\n0.703094 0.307995 0.681743 C\n0.203094 0.692005 0.318257 C\n0.203094 0.807995 0.818257 C\n0.703094 0.192005 0.181743 C\n0.052525 0.050588 0.682292 C\n0.552525 0.949412 0.317708 C\n0.552525 0.550588 0.817708 C\n0.052525 0.449412 0.182292 C\n0.092565 0.073537 0.444799 C\n0.592565 0.926463 0.555201 C\n0.592565 0.573537 0.055201 C\n0.092565 0.426463 0.944799 C\n0.203019 0.051915 0.429605 C\n0.703019 0.948085 0.570395 C\n0.703019 0.551915 0.070395 C\n0.203019 0.448085 0.929605 C\n0.113432 0.979644 0.650464 C\n0.613432 0.020356 0.349536 C\n0.613432 0.479644 0.849536 C\n0.113432 0.520356 0.150464 C\n0.266277 0.424006 0.547127 C\n0.766277 0.575994 0.452873 C\n0.766277 0.924006 0.952873 C\n0.266277 0.075994 0.047127 C\n0.155766 0.418542 0.528513 C\n0.655766 0.581458 0.471487 C\n0.655766 0.918542 0.971487 C\n0.155766 0.081458 0.028513 C\n0.580053 0.201312 0.531488 C\n0.080053 0.798688 0.468512 C\n0.080053 0.701312 0.968512 C\n0.580053 0.298688 0.031488 C\n0.677588 0.252383 0.535805 C\n0.177588 0.747617 0.464195 C\n0.177588 0.752383 0.964195 C\n0.677588 0.247617 0.035805 C\n0.486438 0.092983 0.834935 S\n0.986438 0.907017 0.165065 S\n0.986438 0.592983 0.665065 S\n0.486438 0.407017 0.334935 S\n0.661028 0.022320 0.747920 S\n0.161028 0.977680 0.252080 S\n0.161028 0.522320 0.752080 S\n0.661028 0.477680 0.247920 S\n0.598309 0.234599 0.760803 S\n0.098309 0.765401 0.239197 S\n0.098309 0.734599 0.739197 S\n0.598309 0.265401 0.260803 S\n0.987890 0.146437 0.459295 S\n0.487890 0.853563 0.540705 S\n0.487890 0.646437 0.040705 S\n0.987890 0.353563 0.959295 S\n0.091473 0.340527 0.497430 S\n0.591473 0.659473 0.502570 S\n0.591473 0.840527 0.002570 S\n0.091473 0.159473 0.997430 S\n0.810914 0.284975 0.516273 S\n0.310914 0.715025 0.483727 S\n0.310914 0.784975 0.983727 S\n0.810914 0.215025 0.016273 S\n0.864242 0.159095 0.865135 N\n0.364242 0.840905 0.134865 N\n0.364242 0.659095 0.634865 N\n0.864242 0.340905 0.365135 N\n0.174996 0.046991 0.672260 N\n0.674996 0.953009 0.327740 N\n0.674996 0.546991 0.827740 N\n0.174996 0.453009 0.172260 N\n0.459296 0.115297 0.673050 Cl\n0.959296 0.884703 0.326950 Cl\n0.959296 0.615297 0.826950 Cl\n0.459296 0.384703 0.173050 Cl\n0.360675 0.973447 0.752438 Cl\n0.860675 0.026553 0.247562 Cl\n0.860675 0.473447 0.747562 Cl\n0.360675 0.526553 0.252438 Cl\n0.290233 0.187492 0.760993 Cl\n0.790233 0.812508 0.239007 Cl\n0.790233 0.687492 0.739007 Cl\n0.290233 0.312508 0.260993 Cl\n0.013330 0.275295 0.605439 Cl\n0.513330 0.724705 0.394561 Cl\n0.513330 0.775295 0.894561 Cl\n0.013330 0.224705 0.105439 Cl\n0.205416 0.142352 0.546889 Cl\n0.705416 0.857648 0.453111 Cl\n0.705416 0.642352 0.953111 Cl\n0.205416 0.357648 0.046889 Cl\n0.897703 0.088513 0.563814 Cl\n0.397703 0.911487 0.436186 Cl\n0.397703 0.588513 0.936186 Cl\n0.897703 0.411487 0.063814 Cl\n0.603433 0.065542 0.858686 O\n0.103433 0.934458 0.141314 O\n0.103433 0.565542 0.641314 O\n0.603433 0.434458 0.358686 O\n0.783646 0.060628 0.761004 O\n0.283646 0.939372 0.238996 O\n0.283646 0.560628 0.738996 O\n0.783646 0.439372 0.261004 O\n0.660015 0.256899 0.805578 O\n0.160015 0.743101 0.194422 O\n0.160015 0.756899 0.694422 O\n0.660015 0.243101 0.305578 O\n0.893595 0.169638 0.423292 O\n0.393595 0.830362 0.576708 O\n0.393595 0.669638 0.076708 O\n0.893595 0.330362 0.923292 O\n0.104330 0.347631 0.446433 O\n0.604330 0.652369 0.553567 O\n0.604330 0.847631 0.053567 O\n0.104330 0.152369 0.946433 O\n0.809583 0.362967 0.484710 O\n0.309583 0.637033 0.515290 O\n0.309583 0.862967 0.015290 O\n0.809583 0.137033 0.984710 O\n",
"nsites": 168,
"nelements": 7,
"elements": [
"H",
"Ru",
"C",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-N-O-Ru-S",
"density": 1.3789819202968892,
"density_atomic": 0.03760652642172134,
"volume": 4467.309692898519,
"volume_molar": 16.013552255444793,
"formula_full": "H16 Ru8 C64 S24 N8 Cl24 O24",
"formula_reduced": "H2RuC8S3N(ClO)3",
"formula_anonymous": "ABC2D3E3F3G8",
"energy": -950.1031155,
"energy_per_atom": -5.655375687499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -913.1271155,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.7444701,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.006000Z",
"spacegroup": 33
},
{
"id": "mp-798767",
"created_at": "2022-09-04T14:39:23.472685Z",
"structure_string": "Li6 P6 W2 O22\n1.0\n8.154856 0.000000 0.000000\n-2.695122 7.772968 0.000000\n-1.055611 -1.094982 6.230040\nLi P W O\n6 6 2 22\ndirect\n0.824365 0.615814 0.991127 Li\n0.573941 0.409840 0.178733 Li\n0.962033 0.711684 0.473888 Li\n0.037967 0.288316 0.526112 Li\n0.426059 0.590160 0.821267 Li\n0.175635 0.384186 0.008873 Li\n0.618847 0.882174 0.228926 P\n0.859748 0.140414 0.114386 P\n0.288189 0.621245 0.414285 P\n0.711811 0.378755 0.585715 P\n0.140252 0.859586 0.885614 P\n0.381153 0.117826 0.771074 P\n0.725243 0.906026 0.680755 W\n0.274757 0.093974 0.319245 W\n0.617481 0.686317 0.092760 O\n0.873117 0.360317 0.076981 O\n0.437531 0.914867 0.219696 O\n0.689617 0.099152 0.172538 O\n0.745072 0.877540 0.415223 O\n0.168403 0.054681 0.038374 O\n0.293613 0.425778 0.271438 O\n0.173656 0.773418 0.315643 O\n0.794746 0.456575 0.458110 O\n0.474511 0.747038 0.516334 O\n0.988747 0.884332 0.718872 O\n0.011253 0.115668 0.281128 O\n0.525489 0.252962 0.483666 O\n0.205254 0.543425 0.541890 O\n0.826344 0.226582 0.684357 O\n0.706387 0.574222 0.728562 O\n0.831597 0.945319 0.961626 O\n0.254928 0.122460 0.584777 O\n0.310383 0.900848 0.827462 O\n0.562469 0.085133 0.780304 O\n0.126883 0.639683 0.923019 O\n0.382519 0.313683 0.907240 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"P",
"W",
"O"
],
"chemical_system": "Li-O-P-W",
"density": 3.982688250406529,
"density_atomic": 0.09116087589435638,
"volume": 394.9062538815371,
"volume_molar": 6.606058466330314,
"formula_full": "Li6 P6 W2 O22",
"formula_reduced": "Li3P3WO11",
"formula_anonymous": "AB3C3D11",
"energy": -232.90663046,
"energy_per_atom": -6.469628623888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -208.91663046,
"band_gap": 1.0703,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9999327,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.430000Z",
"spacegroup": 2
},
{
"id": "mp-882498",
"created_at": "2022-09-04T14:39:23.493028Z",
"structure_string": "Mn4 P10 O30\n1.0\n8.550712 0.000000 0.000000\n0.000000 5.404366 0.000000\n0.000000 4.347989 12.922828\nMn P O\n4 10 30\ndirect\n0.718180 0.905108 0.954684 Mn\n0.281820 0.905108 0.454684 Mn\n0.718180 0.094892 0.545316 Mn\n0.281820 0.094892 0.045316 Mn\n0.058307 0.000000 0.250000 P\n0.941693 0.000000 0.750000 P\n0.174461 0.305354 0.591860 P\n0.490957 0.465370 0.640032 P\n0.174461 0.694646 0.908140 P\n0.825539 0.305354 0.091860 P\n0.509043 0.465370 0.140032 P\n0.825539 0.694646 0.408140 P\n0.490957 0.534630 0.859968 P\n0.509043 0.534630 0.359968 P\n0.658845 0.716343 0.348602 O\n0.631872 0.695404 0.868292 O\n0.854793 0.094413 0.827844 O\n0.341155 0.716343 0.848602 O\n0.059233 0.767781 0.810022 O\n0.854793 0.905587 0.672156 O\n0.940767 0.232219 0.189978 O\n0.940767 0.767781 0.310022 O\n0.145207 0.094413 0.327844 O\n0.528960 0.734072 0.060564 O\n0.498200 0.500000 0.250000 O\n0.824139 0.900792 0.459564 O\n0.145207 0.905587 0.172156 O\n0.854968 0.414804 0.468788 O\n0.341155 0.283657 0.651398 O\n0.631872 0.304596 0.631708 O\n0.528960 0.265928 0.439436 O\n0.824139 0.099208 0.040436 O\n0.368128 0.695404 0.368292 O\n0.145032 0.585196 0.531212 O\n0.145032 0.414804 0.968788 O\n0.658845 0.283657 0.151398 O\n0.854968 0.585196 0.031212 O\n0.471040 0.265928 0.939436 O\n0.059233 0.232219 0.689978 O\n0.175861 0.099208 0.540436 O\n0.501800 0.500000 0.750000 O\n0.175861 0.900792 0.959564 O\n0.471040 0.734072 0.560564 O\n0.368128 0.304596 0.131708 O\n",
"nsites": 44,
"nelements": 3,
"elements": [
"Mn",
"P",
"O"
],
"chemical_system": "Mn-O-P",
"density": 2.8069759562651364,
"density_atomic": 0.0736797392729406,
"volume": 597.1790947441546,
"volume_molar": 8.173401289724262,
"formula_full": "Mn4 P10 O30",
"formula_reduced": "Mn2(PO3)5",
"formula_anonymous": "A2B5C15",
"energy": -349.37245337,
"energy_per_atom": -7.940283031136364,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -322.09045337,
"band_gap": 0.0132000000000001,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 18.0005064,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.390000Z",
"spacegroup": 13
},
{
"id": "mp-1219281",
"created_at": "2022-09-04T14:39:23.501420Z",
"structure_string": "Sc1 In3 P4\n1.0\n4.217105 0.000000 0.000000\n0.000000 4.217105 0.000000\n0.000000 0.000000 11.906130\nSc In P\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.749872 In\n0.000000 0.000000 0.500000 In\n0.500000 0.500000 0.250128 In\n0.000000 0.500000 0.624718 P\n0.500000 0.000000 0.375282 P\n0.000000 0.500000 0.124012 P\n0.500000 0.000000 0.875988 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Sc",
"In",
"P"
],
"chemical_system": "In-P-Sc",
"density": 4.025548923868688,
"density_atomic": 0.03778248667487089,
"volume": 211.73831327837917,
"volume_molar": 15.938974085592205,
"formula_full": "Sc1 In3 P4",
"formula_reduced": "ScIn3P4",
"formula_anonymous": "AB3C4",
"energy": -39.2859138,
"energy_per_atom": -4.910739225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.2859138,
"band_gap": 0.8854999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004342,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.881000Z",
"spacegroup": 115
},
{
"id": "mp-22783",
"created_at": "2022-09-04T14:39:23.512396Z",
"structure_string": "Eu2 P2 Au2\n1.0\n2.165316 -3.750438 0.000000\n2.165316 3.750438 0.000000\n0.000000 0.000000 8.276892\nEu P Au\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Eu\n0.000000 0.000000 0.000000 Eu\n0.666667 0.333333 0.750000 P\n0.333333 0.666667 0.250000 P\n0.333333 0.666667 0.750000 Au\n0.666667 0.333333 0.250000 Au\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Eu",
"P",
"Au"
],
"chemical_system": "Au-Eu-P",
"density": 9.385399819083162,
"density_atomic": 0.04463244628205845,
"volume": 134.4313498319698,
"volume_molar": 13.492741854082077,
"formula_full": "Eu2 P2 Au2",
"formula_reduced": "EuPAu",
"formula_anonymous": "ABC",
"energy": -43.44615992,
"energy_per_atom": -7.241026653333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -43.44615992,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9999164,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.228000Z",
"spacegroup": 194
},
{
"id": "mp-9615",
"created_at": "2022-09-04T14:39:23.517301Z",
"structure_string": "Li1 Ti1 S2\n1.0\n1.720721 -2.980376 0.000000\n1.720721 2.980376 0.000000\n0.000000 0.000000 6.228189\nLi Ti S\n1 1 2\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Ti\n0.666667 0.333333 0.763340 S\n0.333333 0.666667 0.236660 S\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Ti",
"S"
],
"chemical_system": "Li-S-Ti",
"density": 3.0916935045953156,
"density_atomic": 0.06261619828107046,
"volume": 63.881233767097655,
"volume_molar": 9.617544541698178,
"formula_full": "Li1 Ti1 S2",
"formula_reduced": "LiTiS2",
"formula_anonymous": "ABC2",
"energy": -24.77700969,
"energy_per_atom": -6.1942524225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -23.77100969,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.5840412,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:26.387000Z",
"spacegroup": 164
}
]
}