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=12192",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-decomposes_to&page=12190",
"results": [
{
"id": "mp-1013527",
"created_at": "2022-09-04T14:48:14.718480Z",
"structure_string": "Be2 Ge2 P4\n1.0\n-2.613237 2.613237 5.213174\n2.613237 -2.613237 5.213174\n2.613237 2.613237 -5.213174\nBe Ge P\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Be\n0.250000 0.750000 0.500000 Be\n0.000000 0.000000 0.000000 Ge\n0.750000 0.250000 0.500000 Ge\n0.596876 0.625000 0.471876 P\n0.153124 0.125000 0.528124 P\n0.875000 0.403124 0.028124 P\n0.375000 0.846876 0.971876 P\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Be",
"Ge",
"P"
],
"chemical_system": "Be-Ge-P",
"density": 3.348982165256698,
"density_atomic": 0.056178505014139964,
"volume": 142.40321984336222,
"volume_molar": 10.719652932174405,
"formula_full": "Be2 Ge2 P4",
"formula_reduced": "BeGeP2",
"formula_anonymous": "ABC2",
"energy": -40.52776163,
"energy_per_atom": -5.06597020375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -40.52776163,
"band_gap": 0.9023000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:56.728000Z",
"spacegroup": 122
},
{
"id": "mp-1227194",
"created_at": "2022-09-04T14:48:14.721065Z",
"structure_string": "Ca1 La3 Fe4 O12\n1.0\n7.864064 0.000000 0.000000\n0.000000 5.559366 0.000000\n0.000000 0.005764 5.568198\nCa La Fe O\n1 3 4 12\ndirect\n0.000000 0.492492 0.468125 Ca\n0.000000 0.007098 0.969518 La\n0.500000 0.506537 0.529978 La\n0.500000 0.994754 0.031150 La\n0.245649 0.000775 0.499738 Fe\n0.753844 0.499550 0.000550 Fe\n0.754351 0.000775 0.499738 Fe\n0.246156 0.499550 0.000550 Fe\n0.787151 0.213303 0.213188 O\n0.208016 0.284039 0.715394 O\n0.291578 0.783729 0.784106 O\n0.706094 0.720118 0.280980 O\n0.708422 0.783729 0.784106 O\n0.293906 0.720118 0.280980 O\n0.212849 0.213303 0.213188 O\n0.791984 0.284039 0.715394 O\n0.000000 0.577187 0.021992 O\n0.000000 0.916800 0.516799 O\n0.500000 0.426766 0.985930 O\n0.500000 0.075339 0.488594 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ca",
"La",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O",
"density": 5.949245303645515,
"density_atomic": 0.0821567062735673,
"volume": 243.43721781400944,
"volume_molar": 7.330065959493722,
"formula_full": "Ca1 La3 Fe4 O12",
"formula_reduced": "CaLa3(FeO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -163.75366896999998,
"energy_per_atom": -8.1876834485,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.48566897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.000648,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:57.854000Z",
"spacegroup": 6
},
{
"id": "mp-1346860",
"created_at": "2022-09-04T14:48:14.723066Z",
"structure_string": "Ta2 Mn2 Zn4 O12\n1.0\n7.591995 0.000000 0.000000\n0.000000 5.279849 0.000000\n0.000000 0.557431 5.453390\nTa Mn Zn O\n2 2 4 12\ndirect\n0.000000 0.000000 0.500000 Ta\n0.500000 0.000000 0.500000 Ta\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.750000 0.984136 0.031775 Zn\n0.750000 0.498658 0.553698 Zn\n0.250000 0.501342 0.446302 Zn\n0.250000 0.015864 0.968225 Zn\n0.439194 0.176793 0.172739 O\n0.571717 0.700873 0.334815 O\n0.560806 0.823207 0.827261 O\n0.071717 0.299127 0.665185 O\n0.250000 0.866362 0.543260 O\n0.428283 0.299127 0.665185 O\n0.928283 0.700873 0.334815 O\n0.060806 0.176793 0.172739 O\n0.750000 0.372878 0.927434 O\n0.939194 0.823207 0.827261 O\n0.250000 0.627122 0.072566 O\n0.750000 0.133638 0.456740 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Ta",
"Mn",
"Zn",
"O"
],
"chemical_system": "Mn-O-Ta-Zn",
"density": 7.029669783506241,
"density_atomic": 0.09149261122136217,
"volume": 218.5968870383524,
"volume_molar": 6.582106117213889,
"formula_full": "Ta2 Mn2 Zn4 O12",
"formula_reduced": "TaMnZn2O6",
"formula_anonymous": "ABC2D6",
"energy": -152.29029203000002,
"energy_per_atom": -7.614514601500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.71029203,
"band_gap": 0.6467,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 8.0022206,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:48.630000Z",
"spacegroup": 11
},
{
"id": "mp-1204117",
"created_at": "2022-09-04T14:48:14.725694Z",
"structure_string": "Be4 H48 C16 S8 Br8\n1.0\n10.106734 0.000000 0.000000\n0.000000 10.291594 0.000000\n0.000000 0.000000 10.826105\nBe H C S Br\n4 48 16 8 8\ndirect\n0.800274 0.500000 0.250000 Be\n0.699726 0.000000 0.750000 Be\n0.199726 0.500000 0.750000 Be\n0.300274 0.000000 0.250000 Be\n0.055151 0.766065 0.420052 H\n0.444849 0.733935 0.920052 H\n0.444849 0.266065 0.579948 H\n0.055151 0.233935 0.079948 H\n0.944849 0.233935 0.579948 H\n0.555151 0.266065 0.079948 H\n0.555151 0.733935 0.420052 H\n0.944849 0.766065 0.920052 H\n0.910103 0.678787 0.471023 H\n0.589897 0.821213 0.971023 H\n0.589897 0.178787 0.528977 H\n0.910103 0.321213 0.028977 H\n0.089897 0.321213 0.528977 H\n0.410103 0.178787 0.028977 H\n0.410103 0.821213 0.471023 H\n0.089897 0.678787 0.971023 H\n0.059898 0.592654 0.434104 H\n0.440102 0.907346 0.934104 H\n0.440102 0.092654 0.565896 H\n0.059898 0.407346 0.065896 H\n0.940102 0.407346 0.565896 H\n0.559898 0.092654 0.065896 H\n0.559898 0.907346 0.434104 H\n0.940102 0.592654 0.934104 H\n0.776285 0.816580 0.309799 H\n0.723715 0.683420 0.809799 H\n0.723715 0.316580 0.690201 H\n0.776285 0.183420 0.190201 H\n0.223715 0.183420 0.690201 H\n0.276285 0.316580 0.190201 H\n0.276285 0.683420 0.309799 H\n0.223715 0.816580 0.809799 H\n0.795676 0.799356 0.145151 H\n0.704324 0.700644 0.645151 H\n0.704324 0.299356 0.854849 H\n0.795676 0.200644 0.354849 H\n0.204324 0.200644 0.854849 H\n0.295676 0.299356 0.354849 H\n0.295676 0.700644 0.145151 H\n0.204324 0.799356 0.645151 H\n0.916094 0.888964 0.231873 H\n0.583906 0.611036 0.731873 H\n0.583906 0.388964 0.768127 H\n0.916094 0.111036 0.268127 H\n0.083906 0.111036 0.768127 H\n0.416094 0.388964 0.268127 H\n0.416094 0.611036 0.231873 H\n0.083906 0.888964 0.731873 H\n0.997286 0.676302 0.410805 C\n0.502714 0.823698 0.910805 C\n0.502714 0.176302 0.589195 C\n0.997286 0.323698 0.089195 C\n0.002714 0.323698 0.589195 C\n0.497286 0.176302 0.089195 C\n0.497286 0.823698 0.410805 C\n0.002714 0.676302 0.910805 C\n0.847315 0.806420 0.233720 C\n0.652685 0.693580 0.733720 C\n0.652685 0.306420 0.766280 C\n0.847315 0.193580 0.266280 C\n0.152685 0.193580 0.766280 C\n0.347315 0.306420 0.266280 C\n0.347315 0.693580 0.233720 C\n0.152685 0.806420 0.733720 C\n0.943027 0.659611 0.252507 S\n0.556973 0.840389 0.752507 S\n0.556973 0.159611 0.747493 S\n0.943027 0.340389 0.247493 S\n0.056973 0.340389 0.747493 S\n0.443027 0.159611 0.247493 S\n0.443027 0.840389 0.252507 S\n0.056973 0.659611 0.752507 S\n0.690561 0.516100 0.082387 Br\n0.809439 0.983900 0.582387 Br\n0.809439 0.016100 0.917613 Br\n0.690561 0.483900 0.417613 Br\n0.309439 0.483900 0.917613 Br\n0.190561 0.016100 0.417613 Br\n0.190561 0.983900 0.082387 Br\n0.309439 0.516100 0.582387 Br\n",
"nsites": 84,
"nelements": 5,
"elements": [
"Be",
"H",
"C",
"S",
"Br"
],
"chemical_system": "Be-Br-C-H-S",
"density": 1.7287882365010696,
"density_atomic": 0.07459566165390413,
"volume": 1126.070848325315,
"volume_molar": 8.073044231366259,
"formula_full": "Be4 H48 C16 S8 Br8",
"formula_reduced": "BeH12C4(SBr)2",
"formula_anonymous": "AB2C2D4E12",
"energy": -405.93339804,
"energy_per_atom": -4.832540452857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -397.63739804,
"band_gap": 4.4445,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:38.076000Z",
"spacegroup": 60
},
{
"id": "mp-1213890",
"created_at": "2022-09-04T14:48:14.726514Z",
"structure_string": "Cd4 Mo6 O16\n1.0\n3.203944 -5.549394 0.000000\n3.203944 5.549394 0.000000\n0.000000 0.000000 10.344987\nCd Mo O\n4 6 16\ndirect\n0.666667 0.333333 0.960831 Cd\n0.333333 0.666667 0.460831 Cd\n0.666667 0.333333 0.352540 Cd\n0.333333 0.666667 0.852540 Cd\n0.836634 0.673267 0.641299 Mo\n0.836634 0.163366 0.641299 Mo\n0.163366 0.326733 0.141299 Mo\n0.326733 0.163366 0.641299 Mo\n0.163366 0.836634 0.141299 Mo\n0.673267 0.836634 0.141299 Mo\n0.523017 0.046035 0.529681 O\n0.523017 0.476983 0.529681 O\n0.476983 0.953965 0.029681 O\n0.953965 0.476983 0.529681 O\n0.476983 0.523017 0.029681 O\n0.046035 0.523017 0.029681 O\n0.159476 0.318952 0.732277 O\n0.159476 0.840524 0.732277 O\n0.840524 0.681048 0.232277 O\n0.681048 0.840524 0.732277 O\n0.840524 0.159476 0.232277 O\n0.318952 0.159476 0.232277 O\n0.000000 0.000000 0.038284 O\n0.000000 0.000000 0.538284 O\n0.666667 0.333333 0.747174 O\n0.333333 0.666667 0.247174 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Cd",
"Mo",
"O"
],
"chemical_system": "Cd-Mo-O",
"density": 5.783634299072091,
"density_atomic": 0.07067778428264279,
"volume": 367.866653770938,
"volume_molar": 8.520556807379897,
"formula_full": "Cd4 Mo6 O16",
"formula_reduced": "Cd2Mo3O8",
"formula_anonymous": "A2B3C8",
"energy": -194.65633255,
"energy_per_atom": -7.4867820211538465,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -164.45233255,
"band_gap": 1.5881000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.0013065,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.880000Z",
"spacegroup": 186
},
{
"id": "mp-1202998",
"created_at": "2022-09-04T14:48:14.730521Z",
"structure_string": "K4 Cd1 P6 O20\n1.0\n7.174026 0.000000 0.000000\n-0.687309 7.761757 0.000000\n-2.152304 -2.109311 8.682075\nK Cd P O\n4 1 6 20\ndirect\n0.263900 0.253404 0.528605 K\n0.736100 0.746596 0.471395 K\n0.285751 0.497220 0.115885 K\n0.714249 0.502780 0.884115 K\n0.000000 0.000000 0.000000 Cd\n0.480582 0.029134 0.226911 P\n0.519418 0.970866 0.773089 P\n0.774165 0.263538 0.506624 P\n0.225835 0.736462 0.493376 P\n0.770518 0.303506 0.194693 P\n0.229482 0.696494 0.805307 P\n0.283631 0.088481 0.188593 O\n0.716369 0.911519 0.811407 O\n0.498732 0.836172 0.204346 O\n0.501268 0.163828 0.795654 O\n0.906170 0.159088 0.594488 O\n0.093830 0.840912 0.405512 O\n0.713546 0.429637 0.584172 O\n0.286454 0.570363 0.415828 O\n0.919012 0.277906 0.102473 O\n0.080988 0.722094 0.897527 O\n0.665864 0.460685 0.191779 O\n0.334136 0.539315 0.808221 O\n0.576264 0.129231 0.406906 O\n0.423736 0.870769 0.593094 O\n0.875514 0.299837 0.371111 O\n0.124486 0.700163 0.628889 O\n0.621080 0.119421 0.140848 O\n0.378920 0.880579 0.859152 O\n0.127756 0.183216 0.866675 O\n0.872244 0.816784 0.133325 O\n",
"nsites": 31,
"nelements": 4,
"elements": [
"K",
"Cd",
"P",
"O"
],
"chemical_system": "Cd-K-O-P",
"density": 2.6607223873345407,
"density_atomic": 0.06412319780370293,
"volume": 483.4443861470964,
"volume_molar": 9.391516590353577,
"formula_full": "K4 Cd1 P6 O20",
"formula_reduced": "K4Cd(P3O10)2",
"formula_anonymous": "AB4C6D20",
"energy": -207.90235405,
"energy_per_atom": -6.706527550000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.16235405,
"band_gap": 0.215,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.0033489,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:44.221000Z",
"spacegroup": 2
},
{
"id": "mp-14964",
"created_at": "2022-09-04T14:48:14.730459Z",
"structure_string": "Pr6 Ta2 O14\n1.0\n3.809456 -5.551323 0.000000\n3.809456 5.551323 0.000000\n0.000000 0.000000 7.768808\nPr Ta O\n6 2 14\ndirect\n0.000000 0.000000 0.000000 Pr\n0.000000 0.000000 0.500000 Pr\n0.478858 0.932312 0.750000 Pr\n0.521142 0.067688 0.250000 Pr\n0.932312 0.478858 0.750000 Pr\n0.067688 0.521142 0.250000 Pr\n0.500000 0.500000 0.000000 Ta\n0.500000 0.500000 0.500000 Ta\n0.564827 0.564827 0.750000 O\n0.435173 0.435173 0.250000 O\n0.846910 0.109265 0.750000 O\n0.153090 0.890735 0.250000 O\n0.109265 0.846910 0.750000 O\n0.890735 0.153090 0.250000 O\n0.439279 0.188043 0.966969 O\n0.560721 0.811957 0.466969 O\n0.188043 0.439279 0.966969 O\n0.811957 0.560721 0.466969 O\n0.439279 0.188043 0.533031 O\n0.560721 0.811957 0.033031 O\n0.811957 0.560721 0.033031 O\n0.188043 0.439279 0.533031 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Pr",
"Ta",
"O"
],
"chemical_system": "O-Pr-Ta",
"density": 7.233458891254094,
"density_atomic": 0.0669543561138869,
"volume": 328.5820561485022,
"volume_molar": 8.994397242438653,
"formula_full": "Pr6 Ta2 O14",
"formula_reduced": "Pr3TaO7",
"formula_anonymous": "AB3C7",
"energy": -203.45312210999995,
"energy_per_atom": -9.24786918681818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.83512211,
"band_gap": 3.4185,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002291,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:46.546000Z",
"spacegroup": 63
},
{
"id": "mp-722045",
"created_at": "2022-09-04T14:48:14.731140Z",
"structure_string": "C6 N2 Cl2\n1.0\n6.986712 0.000000 0.000000\n0.000000 4.797261 0.000000\n0.000000 1.562441 6.711062\nC N Cl\n6 2 2\ndirect\n0.250000 0.168801 0.540821 C\n0.750000 0.831199 0.459179 C\n0.141709 0.249603 0.691035 C\n0.641709 0.750397 0.308965 C\n0.858291 0.750397 0.308965 C\n0.358291 0.249603 0.691035 C\n0.250000 0.307252 0.845828 N\n0.750000 0.692748 0.154172 N\n0.250000 0.192878 0.295649 Cl\n0.750000 0.807122 0.704351 Cl\n",
"nsites": 10,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.262252136013867,
"density_atomic": 0.044457246427804034,
"volume": 224.93520862205028,
"volume_molar": 13.545914882019524,
"formula_full": "C6 N2 Cl2",
"formula_reduced": "C3NCl",
"formula_anonymous": "ABC3",
"energy": -63.556725240000006,
"energy_per_atom": -6.355672524000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.60672524,
"band_gap": 1.3250000000000002,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0012202,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:43.400000Z",
"spacegroup": 11
},
{
"id": "mp-1186381",
"created_at": "2022-09-04T14:48:14.773234Z",
"structure_string": "Pa3 Al1\n1.0\n4.527572 0.000000 0.000000\n0.000000 4.527572 0.000000\n0.000000 0.000000 4.527572\nPa Al\n3 1\ndirect\n0.000000 0.500000 0.500000 Pa\n0.500000 0.000000 0.500000 Pa\n0.500000 0.500000 0.000000 Pa\n0.000000 0.000000 0.000000 Al\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Pa",
"Al"
],
"chemical_system": "Al-Pa",
"density": 12.883660900293677,
"density_atomic": 0.043098672652370475,
"volume": 92.81028286563706,
"volume_molar": 13.972914684807066,
"formula_full": "Pa3 Al1",
"formula_reduced": "Pa3Al",
"formula_anonymous": "AB3",
"energy": -32.66352202,
"energy_per_atom": -8.165880505,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.66352202,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0215467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.601000Z",
"spacegroup": 221
},
{
"id": "mp-1048501",
"created_at": "2022-09-04T14:48:14.734509Z",
"structure_string": "Ba2 W3 O7\n1.0\n4.037196 0.000000 0.000000\n0.000000 4.038300 0.000000\n0.000000 0.000000 12.133816\nBa W O\n2 3 7\ndirect\n0.000000 0.500000 0.800607 Ba\n0.000000 0.500000 0.199393 Ba\n0.500000 0.000000 0.618281 W\n0.500000 0.000000 0.381719 W\n0.500000 0.000000 0.000000 W\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.645296 O\n0.500000 0.500000 0.354704 O\n0.000000 0.000000 0.634795 O\n0.000000 0.000000 0.365205 O\n0.500000 0.000000 0.841639 O\n0.500000 0.000000 0.158361 O\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"W",
"O"
],
"chemical_system": "Ba-O-W",
"density": 7.875075534198115,
"density_atomic": 0.060660422084312125,
"volume": 197.82256020772752,
"volume_molar": 9.927627525620917,
"formula_full": "Ba2 W3 O7",
"formula_reduced": "Ba2W3O7",
"formula_anonymous": "A2B3C7",
"energy": -101.6978447,
"energy_per_atom": -8.474820391666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -83.5748447,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6326351,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:49.571000Z",
"spacegroup": 47
},
{
"id": "mp-1198321",
"created_at": "2022-09-04T14:48:14.737268Z",
"structure_string": "Er6 Ge26 Ru8\n1.0\n9.044625 0.000000 0.000000\n0.000000 9.044625 0.000000\n0.000000 0.000000 9.044625\nEr Ge Ru\n6 26 8\ndirect\n0.000000 0.500000 0.750000 Er\n0.500000 0.250000 0.000000 Er\n0.750000 0.000000 0.500000 Er\n0.000000 0.500000 0.250000 Er\n0.500000 0.750000 0.000000 Er\n0.250000 0.000000 0.500000 Er\n0.500000 0.500000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n0.807100 0.350512 0.500000 Ge\n0.649488 0.500000 0.807100 Ge\n0.500000 0.192900 0.649488 Ge\n0.192900 0.649488 0.500000 Ge\n0.350512 0.500000 0.192900 Ge\n0.500000 0.807100 0.350512 Ge\n0.807100 0.649488 0.500000 Ge\n0.649488 0.500000 0.192900 Ge\n0.192900 0.350512 0.500000 Ge\n0.350512 0.500000 0.807100 Ge\n0.500000 0.807100 0.649488 Ge\n0.500000 0.192900 0.350512 Ge\n0.307100 0.000000 0.850512 Ge\n0.149488 0.307100 0.000000 Ge\n0.000000 0.149488 0.692900 Ge\n0.692900 0.000000 0.149488 Ge\n0.850512 0.692900 0.000000 Ge\n0.000000 0.850512 0.307100 Ge\n0.307100 0.000000 0.149488 Ge\n0.149488 0.692900 0.000000 Ge\n0.692900 0.000000 0.850512 Ge\n0.850512 0.307100 0.000000 Ge\n0.000000 0.149488 0.307100 Ge\n0.000000 0.850512 0.692900 Ge\n0.750000 0.250000 0.750000 Ru\n0.250000 0.750000 0.250000 Ru\n0.750000 0.750000 0.250000 Ru\n0.250000 0.250000 0.750000 Ru\n0.250000 0.750000 0.750000 Ru\n0.750000 0.250000 0.250000 Ru\n0.250000 0.250000 0.250000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Er",
"Ge",
"Ru"
],
"chemical_system": "Er-Ge-Ru",
"density": 8.30553511921592,
"density_atomic": 0.0540615253997715,
"volume": 739.8977314126817,
"volume_molar": 11.139420716429605,
"formula_full": "Er6 Ge26 Ru8",
"formula_reduced": "Er3Ge13Ru4",
"formula_anonymous": "A3B4C13",
"energy": -239.13035794,
"energy_per_atom": -5.978258948500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.13035794,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0017664,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:45.474000Z",
"spacegroup": 223
},
{
"id": "mp-1214519",
"created_at": "2022-09-04T14:48:14.740700Z",
"structure_string": "Ba12 Y4 Al8 O30\n1.0\n5.970117 0.000000 0.000000\n0.000000 7.953987 0.000000\n0.000000 0.549642 18.551198\nBa Y Al O\n12 4 8 30\ndirect\n0.758221 0.501990 0.082346 Ba\n0.241779 0.498010 0.917654 Ba\n0.758221 0.498010 0.417654 Ba\n0.241779 0.501990 0.582346 Ba\n0.745359 0.969372 0.089527 Ba\n0.254641 0.030628 0.910473 Ba\n0.745359 0.030628 0.410473 Ba\n0.254641 0.969372 0.589527 Ba\n0.726048 0.000000 0.750000 Ba\n0.273952 0.000000 0.250000 Ba\n0.670584 0.500000 0.750000 Ba\n0.329416 0.500000 0.250000 Ba\n0.746881 0.751754 0.910338 Y\n0.253119 0.248246 0.089662 Y\n0.746881 0.248246 0.589662 Y\n0.253119 0.751754 0.410338 Y\n0.749373 0.752294 0.555906 Al\n0.250627 0.247706 0.444094 Al\n0.749373 0.247706 0.944094 Al\n0.250627 0.752294 0.055906 Al\n0.771176 0.779689 0.267995 Al\n0.228824 0.220311 0.732005 Al\n0.771176 0.220311 0.232005 Al\n0.228824 0.779689 0.767995 Al\n0.208852 0.000000 0.750000 O\n0.791148 0.000000 0.250000 O\n0.497588 0.763949 0.000713 O\n0.502412 0.236051 0.999287 O\n0.497588 0.236051 0.499287 O\n0.502412 0.763949 0.500713 O\n0.760162 0.942930 0.606000 O\n0.239838 0.057070 0.394000 O\n0.760162 0.057070 0.894000 O\n0.239838 0.942930 0.106000 O\n0.012442 0.762161 0.995843 O\n0.987558 0.237839 0.004157 O\n0.012442 0.237839 0.504157 O\n0.987558 0.762161 0.495843 O\n0.313909 0.692510 0.687024 O\n0.686091 0.307490 0.312976 O\n0.313909 0.307490 0.812976 O\n0.686091 0.692510 0.187024 O\n0.450484 0.753397 0.833016 O\n0.549516 0.246603 0.166984 O\n0.450484 0.246603 0.666984 O\n0.549516 0.753397 0.333016 O\n0.971219 0.729788 0.811374 O\n0.028781 0.270212 0.188626 O\n0.971219 0.270212 0.688626 O\n0.028781 0.729788 0.311374 O\n0.753717 0.540077 0.592205 O\n0.246283 0.459923 0.407795 O\n0.753717 0.459923 0.907795 O\n0.246283 0.540077 0.092205 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Ba",
"Y",
"Al",
"O"
],
"chemical_system": "Al-Ba-O-Y",
"density": 5.088311826570621,
"density_atomic": 0.06129909741545926,
"volume": 880.9265107773272,
"volume_molar": 9.824191568734669,
"formula_full": "Ba12 Y4 Al8 O30",
"formula_reduced": "Ba6Y2Al4O15",
"formula_anonymous": "A2B4C6D15",
"energy": -411.30499342,
"energy_per_atom": -7.616759137407407,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.69499342,
"band_gap": 3.9211,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001729,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:58.133000Z",
"spacegroup": 13
}
]
}