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_theoretical&page=46",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_theoretical&page=44",
"results": [
{
"id": "mp-770627",
"created_at": "2022-09-04T14:39:34.731178Z",
"structure_string": "Li4 Mn2 Fe2 O8\n1.0\n-3.019296 3.046186 4.138768\n3.019296 -3.046186 4.138768\n3.019296 3.046186 -4.138768\nLi Mn Fe O\n4 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.500000 Fe\n0.757746 0.762518 0.504772 O\n0.221337 0.235717 0.985620 O\n0.757746 0.252974 0.995228 O\n0.750098 0.235717 0.514380 O\n0.249902 0.764283 0.485620 O\n0.242254 0.747026 0.004772 O\n0.778663 0.764283 0.014380 O\n0.242254 0.237482 0.495228 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-Mn-O",
"density": 4.115018846724454,
"density_atomic": 0.10508162962982476,
"volume": 152.26257963798085,
"volume_molar": 5.730916794128941,
"formula_full": "Li4 Mn2 Fe2 O8",
"formula_reduced": "Li2MnFeO4",
"formula_anonymous": "ABC2D4",
"energy": -114.82205734,
"energy_per_atom": -7.17637858375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -101.47805734,
"band_gap": 0.1787,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 18.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.424000Z",
"spacegroup": 74
},
{
"id": "mp-768853",
"created_at": "2022-09-04T14:39:35.584586Z",
"structure_string": "Rb40 Fe8 O32\n1.0\n11.988255 0.000000 0.000000\n0.000000 12.541542 0.000000\n0.000000 0.000000 12.778942\nRb Fe O\n40 8 32\ndirect\n0.838925 0.383165 0.108134 Rb\n0.338925 0.116835 0.108134 Rb\n0.162474 0.892813 0.107560 Rb\n0.662474 0.607187 0.107560 Rb\n0.638576 0.159697 0.118540 Rb\n0.138576 0.340303 0.118540 Rb\n0.925825 0.111459 0.145021 Rb\n0.425825 0.388541 0.145021 Rb\n0.598350 0.874286 0.156568 Rb\n0.098350 0.625714 0.156568 Rb\n0.098350 0.125714 0.343432 Rb\n0.598350 0.374286 0.343432 Rb\n0.925825 0.611459 0.354979 Rb\n0.425825 0.888541 0.354979 Rb\n0.638576 0.659697 0.381460 Rb\n0.138576 0.840303 0.381460 Rb\n0.662474 0.107187 0.392440 Rb\n0.162474 0.392813 0.392440 Rb\n0.838925 0.883165 0.391866 Rb\n0.338925 0.616835 0.391866 Rb\n0.661075 0.383165 0.608134 Rb\n0.161075 0.116835 0.608134 Rb\n0.837526 0.607187 0.607560 Rb\n0.337526 0.892813 0.607560 Rb\n0.361424 0.340303 0.618540 Rb\n0.861424 0.159697 0.618540 Rb\n0.574175 0.111459 0.645021 Rb\n0.074175 0.388541 0.645021 Rb\n0.901650 0.874286 0.656568 Rb\n0.401650 0.625714 0.656568 Rb\n0.901650 0.374286 0.843432 Rb\n0.401650 0.125714 0.843432 Rb\n0.574175 0.611459 0.854979 Rb\n0.074175 0.888541 0.854979 Rb\n0.361424 0.840303 0.881460 Rb\n0.861424 0.659697 0.881460 Rb\n0.337526 0.392813 0.892440 Rb\n0.837526 0.107187 0.892440 Rb\n0.661075 0.883165 0.891866 Rb\n0.161075 0.616835 0.891866 Rb\n0.882748 0.848487 0.136078 Fe\n0.382748 0.651513 0.136078 Fe\n0.882748 0.348487 0.363922 Fe\n0.382748 0.151513 0.363922 Fe\n0.617252 0.848487 0.636078 Fe\n0.117252 0.651513 0.636078 Fe\n0.617252 0.348487 0.863922 Fe\n0.117252 0.151513 0.863922 Fe\n0.475479 0.727556 0.035355 O\n0.975479 0.772444 0.035355 O\n0.788022 0.956790 0.070101 O\n0.288022 0.543210 0.070101 O\n0.984413 0.921953 0.234255 O\n0.484413 0.578047 0.234255 O\n0.786145 0.760059 0.223624 O\n0.286145 0.739941 0.223624 O\n0.786145 0.260059 0.276376 O\n0.286145 0.239941 0.276376 O\n0.984413 0.421953 0.265745 O\n0.484413 0.078047 0.265745 O\n0.788022 0.456790 0.429899 O\n0.288022 0.043210 0.429899 O\n0.475479 0.227556 0.464645 O\n0.975479 0.272444 0.464645 O\n0.024521 0.727556 0.535355 O\n0.524521 0.772444 0.535355 O\n0.711978 0.956790 0.570101 O\n0.211978 0.543210 0.570101 O\n0.015587 0.578047 0.734255 O\n0.515587 0.921953 0.734255 O\n0.713855 0.760059 0.723624 O\n0.213855 0.739941 0.723624 O\n0.713855 0.260059 0.776376 O\n0.213855 0.239941 0.776376 O\n0.015587 0.078047 0.765745 O\n0.515587 0.421953 0.765745 O\n0.211978 0.043210 0.929899 O\n0.711978 0.456790 0.929899 O\n0.024521 0.227556 0.964645 O\n0.524521 0.272444 0.964645 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Rb",
"Fe",
"O"
],
"chemical_system": "Fe-O-Rb",
"density": 3.7832824116314714,
"density_atomic": 0.04163783874594917,
"volume": 1921.3293102967066,
"volume_molar": 14.463144441150606,
"formula_full": "Rb40 Fe8 O32",
"formula_reduced": "Rb5FeO4",
"formula_anonymous": "AB4C5",
"energy": -378.97862918,
"energy_per_atom": -4.73723286475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -338.94662918,
"band_gap": 1.818,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.942000Z",
"spacegroup": 61
},
{
"id": "mp-1217811",
"created_at": "2022-09-04T14:39:35.499011Z",
"structure_string": "Ta1 W1\n1.0\n1.628874 -2.311410 0.000000\n1.628874 2.311410 0.000000\n0.000000 0.000000 4.555216\nTa W\n1 1\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 W\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ta",
"W"
],
"chemical_system": "Ta-W",
"density": 17.659810867661008,
"density_atomic": 0.05830778526785734,
"volume": 34.300736870939204,
"volume_molar": 10.328193280425891,
"formula_full": "Ta1 W1",
"formula_reduced": "TaW",
"formula_anonymous": "AB",
"energy": -24.95097729,
"energy_per_atom": -12.475488645,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -24.95097729,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.35e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.768000Z",
"spacegroup": 65
},
{
"id": "mp-1521285",
"created_at": "2022-09-04T14:39:34.734596Z",
"structure_string": "Ca4 Tb4 Eu4 V4 O24\n1.0\n9.326884 0.000000 0.000000\n0.000000 8.958350 0.000000\n0.000000 0.000000 9.140992\nCa Tb Eu V O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 -0.000000 -0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.747329 0.755225 0.746868 Tb\n0.252671 0.244775 0.746868 Tb\n0.252671 0.755225 0.253132 Tb\n0.747329 0.244775 0.253132 Tb\n0.000000 0.500000 0.500000 Eu\n0.500000 -0.000000 0.500000 Eu\n0.500000 0.500000 -0.000000 Eu\n0.000000 0.500000 -0.000000 Eu\n0.251152 0.246905 0.251936 V\n0.748848 0.753095 0.251936 V\n0.748848 0.246905 0.748064 V\n0.251152 0.753095 0.748064 V\n0.019479 0.209131 0.285242 O\n0.980521 0.790869 0.285242 O\n0.980521 0.209131 0.714758 O\n0.019479 0.790869 0.714758 O\n0.285824 0.019318 0.208815 O\n0.285824 0.980682 0.791185 O\n0.714176 0.980682 0.208815 O\n0.714176 0.019318 0.791185 O\n0.208663 0.285239 0.019304 O\n0.791337 0.285239 0.980696 O\n0.208663 0.714761 0.980696 O\n0.791337 0.714761 0.019304 O\n0.480470 0.290458 0.215787 O\n0.519530 0.709542 0.215787 O\n0.519530 0.290458 0.784213 O\n0.480470 0.709542 0.784213 O\n0.215345 0.481000 0.290240 O\n0.215345 0.519000 0.709760 O\n0.784655 0.519000 0.290240 O\n0.784655 0.481000 0.709760 O\n0.291989 0.214673 0.480417 O\n0.708011 0.214673 0.519583 O\n0.291989 0.785327 0.519583 O\n0.708011 0.785327 0.480417 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"Tb",
"Eu",
"V",
"O"
],
"chemical_system": "Ca-Eu-O-Tb-V",
"density": 4.330099379657591,
"density_atomic": 0.05237234991617012,
"volume": 763.7617953753471,
"volume_molar": 11.498702597151643,
"formula_full": "Ca4 Tb4 Eu4 V4 O24",
"formula_reduced": "CaTbEuVO6",
"formula_anonymous": "ABCDE6",
"energy": -313.88892581,
"energy_per_atom": -7.84722314525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -290.60092581,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.4357474,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.420000Z",
"spacegroup": 16
},
{
"id": "mp-1224630",
"created_at": "2022-09-04T14:39:35.509410Z",
"structure_string": "Gd1 Fe1 Ni4\n1.0\n2.468202 -4.275051 0.000000\n2.468202 4.275051 0.000000\n0.000000 0.000000 3.952669\nGd Fe Ni\n1 1 4\ndirect\n0.333333 0.666667 0.000000 Gd\n0.666667 0.333333 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.332694 0.166347 0.500000 Ni\n0.833653 0.166347 0.500000 Ni\n0.833653 0.667306 0.500000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Gd",
"Fe",
"Ni"
],
"chemical_system": "Fe-Gd-Ni",
"density": 8.915737417720138,
"density_atomic": 0.07192979243545673,
"volume": 83.41467140175408,
"volume_molar": 8.372248210508493,
"formula_full": "Gd1 Fe1 Ni4",
"formula_reduced": "GdFeNi4",
"formula_anonymous": "ABC4",
"energy": -47.05388629,
"energy_per_atom": -7.842314381666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.05388629,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 10.9615977,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.664000Z",
"spacegroup": 187
},
{
"id": "mp-1110807",
"created_at": "2022-09-04T14:39:35.511148Z",
"structure_string": "Rb2 Nd1 Ag1 Br6\n1.0\n0.000000 5.749665 5.749665\n5.749665 0.000000 5.749665\n5.749665 5.749665 0.000000\nRb Nd Ag Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Ag\n0.750514 0.249486 0.249486 Br\n0.249486 0.249486 0.750514 Br\n0.249486 0.750514 0.750514 Br\n0.249486 0.750514 0.249486 Br\n0.750514 0.249486 0.750514 Br\n0.750514 0.750514 0.249486 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Rb",
"Nd",
"Ag",
"Br"
],
"chemical_system": "Ag-Br-Nd-Rb",
"density": 3.942068392689895,
"density_atomic": 0.026305246729064435,
"volume": 380.15229824668734,
"volume_molar": 22.893306502790526,
"formula_full": "Rb2 Nd1 Ag1 Br6",
"formula_reduced": "Rb2NdAgBr6",
"formula_anonymous": "ABC2D6",
"energy": -37.91753828,
"energy_per_atom": -3.791753828,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -34.71353828,
"band_gap": 3.3063,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.001031,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.233000Z",
"spacegroup": 225
},
{
"id": "mp-1022074",
"created_at": "2022-09-04T14:39:35.517475Z",
"structure_string": "Hf2 Mg12 Cu2\n1.0\n4.906276 0.000000 0.000000\n0.000000 5.938385 0.000000\n0.000000 0.000000 11.370223\nHf Mg Cu\n2 12 2\ndirect\n0.500000 0.500000 0.181603 Hf\n0.500000 0.000000 0.681603 Hf\n0.500000 0.251480 0.429578 Mg\n0.500000 0.748520 0.429578 Mg\n0.000000 0.748855 0.081751 Mg\n0.000000 0.251145 0.081751 Mg\n0.000000 0.000000 0.309809 Mg\n0.000000 0.500000 0.333431 Mg\n0.500000 0.751480 0.929578 Mg\n0.500000 0.248520 0.929578 Mg\n0.000000 0.248855 0.581751 Mg\n0.000000 0.751145 0.581751 Mg\n0.000000 0.500000 0.809809 Mg\n0.000000 0.000000 0.833431 Mg\n0.500000 0.000000 0.152496 Cu\n0.500000 0.500000 0.652496 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Hf",
"Mg",
"Cu"
],
"chemical_system": "Cu-Hf-Mg",
"density": 3.8884050274759763,
"density_atomic": 0.048298169812139746,
"volume": 331.27549267878055,
"volume_molar": 12.468672795312287,
"formula_full": "Hf2 Mg12 Cu2",
"formula_reduced": "HfMg6Cu",
"formula_anonymous": "ABC6",
"energy": -45.40014603,
"energy_per_atom": -2.837509126875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -45.40014603,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002278,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.999000Z",
"spacegroup": 38
},
{
"id": "mp-1192969",
"created_at": "2022-09-04T14:39:35.545159Z",
"structure_string": "Sr6 Cu6 O18\n1.0\n0.225562 0.000000 -3.829184\n8.505974 0.000000 0.509510\n0.000000 -10.816168 0.000000\nSr Cu O\n6 6 18\ndirect\n0.999978 0.004652 0.000000 Sr\n0.999799 0.015903 0.500000 Sr\n0.001411 0.313226 0.248085 Sr\n0.001411 0.313226 0.751915 Sr\n0.998596 0.705843 0.252754 Sr\n0.998596 0.705843 0.747246 Sr\n0.501145 0.339263 0.000000 Cu\n0.499594 0.671132 0.000000 Cu\n0.500399 0.349308 0.500000 Cu\n0.499197 0.681142 0.500000 Cu\n0.500008 0.009885 0.250136 Cu\n0.500008 0.009885 0.749864 Cu\n0.500901 0.174242 0.125495 O\n0.500901 0.174242 0.874505 O\n0.500569 0.504451 0.123312 O\n0.500569 0.504451 0.876688 O\n0.499208 0.833639 0.125973 O\n0.499208 0.833639 0.874027 O\n0.500743 0.185289 0.374496 O\n0.500743 0.185289 0.625504 O\n0.499456 0.516037 0.376575 O\n0.499456 0.516037 0.623425 O\n0.499118 0.845615 0.374131 O\n0.499118 0.845615 0.625869 O\n0.999592 0.701090 0.000000 O\n0.000916 0.309881 0.000000 O\n0.000360 0.321708 0.500000 O\n0.999077 0.710284 0.500000 O\n0.999963 0.009591 0.250123 O\n0.999963 0.009591 0.749877 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Sr",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr",
"density": 5.612782439880305,
"density_atomic": 0.08485703233788082,
"volume": 353.5358139858937,
"volume_molar": 7.096808118414096,
"formula_full": "Sr6 Cu6 O18",
"formula_reduced": "SrCuO3",
"formula_anonymous": "ABC3",
"energy": -174.89310646,
"energy_per_atom": -5.829770215333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -162.52710646,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8828539,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.950000Z",
"spacegroup": 51
},
{
"id": "mp-1176323",
"created_at": "2022-09-04T14:39:34.745688Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.875864 5.176786 0.000000\n-2.875864 5.176786 0.000000\n0.000000 3.714239 9.625738\nLi Mn Co O\n9 2 5 16\ndirect\n0.756152 0.246917 0.733155 Li\n0.753083 0.243848 0.266845 Li\n0.252783 0.252783 0.734681 Li\n0.241383 0.241383 0.262951 Li\n0.758617 0.758617 0.737049 Li\n0.747217 0.747217 0.265319 Li\n0.246917 0.756152 0.733155 Li\n0.243848 0.753083 0.266845 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.000000 0.500000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.858284 0.363123 0.885254 O\n0.852141 0.387277 0.387571 O\n0.374888 0.374888 0.896792 O\n0.384364 0.384364 0.387224 O\n0.855183 0.855183 0.887099 O\n0.862820 0.862820 0.385134 O\n0.363123 0.858284 0.885254 O\n0.387277 0.852141 0.387571 O\n0.612723 0.147859 0.612429 O\n0.636877 0.141716 0.114746 O\n0.137180 0.137180 0.614866 O\n0.144817 0.144817 0.112901 O\n0.615636 0.615636 0.612776 O\n0.625112 0.625112 0.103208 O\n0.147859 0.612723 0.612429 O\n0.141716 0.636877 0.114746 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.188858458993696,
"density_atomic": 0.11164965602383894,
"volume": 286.6108247854118,
"volume_molar": 5.393783531867021,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -207.80268598,
"energy_per_atom": -6.493833936875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -185.28468598,
"band_gap": 0.3651999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.0002772,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.444000Z",
"spacegroup": 12
},
{
"id": "mp-38035",
"created_at": "2022-09-04T14:39:35.529326Z",
"structure_string": "Sr2 C2 O6\n1.0\n6.397186 -2.628907 0.000000\n6.397186 2.628907 0.000000\n5.316843 0.000000 4.423383\nSr C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sr\n0.750000 0.750000 0.750000 C\n0.250000 0.250000 0.250000 C\n0.002630 0.497370 0.250000 O\n0.750000 0.997370 0.502630 O\n0.997370 0.502630 0.750000 O\n0.250000 0.002630 0.497370 O\n0.502630 0.750000 0.997370 O\n0.497370 0.250000 0.002630 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Sr",
"C",
"O"
],
"chemical_system": "C-O-Sr",
"density": 3.2953514255281005,
"density_atomic": 0.06721268716712958,
"volume": 148.78143430174455,
"volume_molar": 8.959827398397982,
"formula_full": "Sr2 C2 O6",
"formula_reduced": "SrCO3",
"formula_anonymous": "ABC3",
"energy": -78.2919642,
"energy_per_atom": -7.82919642,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.1699642,
"band_gap": 4.6569,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.43e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.018000Z",
"spacegroup": 167
},
{
"id": "mp-1209881",
"created_at": "2022-09-04T14:39:34.749777Z",
"structure_string": "Nb2 Tl2 Cl12\n1.0\n3.241990 6.171778 0.000000\n-3.241990 6.171778 0.000000\n0.000000 2.548801 12.250888\nNb Tl Cl\n2 2 12\ndirect\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.000000 Nb\n0.881421 0.118579 0.750000 Tl\n0.118579 0.881421 0.250000 Tl\n0.462829 0.698864 0.603756 Cl\n0.537171 0.301136 0.396244 Cl\n0.301136 0.537171 0.896244 Cl\n0.698864 0.462829 0.103756 Cl\n0.370415 0.201414 0.659272 Cl\n0.629585 0.798586 0.340728 Cl\n0.798586 0.629585 0.840728 Cl\n0.201414 0.370415 0.159272 Cl\n0.795386 0.894717 0.040254 Cl\n0.204614 0.105283 0.959746 Cl\n0.105283 0.204614 0.459746 Cl\n0.894717 0.795386 0.540254 Cl\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Tl",
"Cl"
],
"chemical_system": "Cl-Nb-Tl",
"density": 3.4549063288333346,
"density_atomic": 0.032636264978659575,
"volume": 490.2521783807734,
"volume_molar": 18.45229766316029,
"formula_full": "Nb2 Tl2 Cl12",
"formula_reduced": "NbTlCl6",
"formula_anonymous": "ABC6",
"energy": -73.53849088999999,
"energy_per_atom": -4.5961556806249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.17049089,
"band_gap": 2.2092,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.551000Z",
"spacegroup": 15
},
{
"id": "mp-1112656",
"created_at": "2022-09-04T14:39:36.316292Z",
"structure_string": "Cs2 Na1 Ce1 I6\n1.0\n0.000000 6.289417 6.289417\n6.289417 0.000000 6.289417\n6.289417 6.289417 0.000000\nCs Na Ce I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Ce\n0.751449 0.248551 0.248551 I\n0.248551 0.248551 0.751449 I\n0.248551 0.751449 0.751449 I\n0.248551 0.751449 0.248551 I\n0.751449 0.248551 0.751449 I\n0.751449 0.751449 0.248551 I\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Cs",
"Na",
"Ce",
"I"
],
"chemical_system": "Ce-Cs-I-Na",
"density": 3.972466408061819,
"density_atomic": 0.02009735174851691,
"volume": 497.57799560521465,
"volume_molar": 29.964847286132642,
"formula_full": "Cs2 Na1 Ce1 I6",
"formula_reduced": "Cs2NaCeI6",
"formula_anonymous": "ABC2D6",
"energy": -34.95044934,
"energy_per_atom": -3.495044934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.67644934,
"band_gap": 2.3813,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9979971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.488000Z",
"spacegroup": 225
}
]
}