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=-nelements&page=10368",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-nelements&page=10366",
"results": [
{
"id": "mp-1024960",
"created_at": "2022-09-04T14:46:38.859757Z",
"structure_string": "Pr2 Sc2 Si2\n1.0\n-2.155463 2.155463 8.011870\n2.155463 -2.155463 8.011870\n2.155463 2.155463 -8.011870\nPr Sc Si\n2 2 2\ndirect\n0.323616 0.323616 0.000000 Pr\n0.676384 0.676384 0.000000 Pr\n0.500000 0.000000 0.500000 Sc\n0.000000 0.500000 0.500000 Sc\n0.120217 0.120217 0.000000 Si\n0.879783 0.879783 0.000000 Si\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Pr",
"Sc",
"Si"
],
"chemical_system": "Pr-Sc-Si",
"density": 4.772154000075629,
"density_atomic": 0.04029732524854528,
"volume": 148.89325688475066,
"volume_molar": 14.944269186246792,
"formula_full": "Pr2 Sc2 Si2",
"formula_reduced": "PrScSi",
"formula_anonymous": "ABC",
"energy": -36.58921333,
"energy_per_atom": -6.098202221666667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.73121333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8439766,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:45.604000Z",
"spacegroup": 139
},
{
"id": "mp-1210217",
"created_at": "2022-09-04T14:46:38.972427Z",
"structure_string": "P6 Pb10 O24\n1.0\n4.979023 -8.623921 0.000000\n4.979023 8.623921 0.000000\n0.000000 0.000000 7.411613\nP Pb O\n6 10 24\ndirect\n0.399579 0.025310 0.750000 P\n0.600421 0.974690 0.250000 P\n0.974690 0.374269 0.750000 P\n0.025310 0.625731 0.250000 P\n0.625731 0.600421 0.750000 P\n0.374269 0.399579 0.250000 P\n0.240896 0.238665 0.750000 Pb\n0.759104 0.761335 0.250000 Pb\n0.761335 0.002231 0.750000 Pb\n0.238665 0.997769 0.250000 Pb\n0.997769 0.759104 0.750000 Pb\n0.002231 0.240896 0.250000 Pb\n0.333333 0.666667 0.500809 Pb\n0.666667 0.333333 0.499191 Pb\n0.666667 0.333333 0.000809 Pb\n0.333333 0.666667 0.999191 Pb\n0.348544 0.081960 0.580602 O\n0.651456 0.918040 0.419398 O\n0.918040 0.266584 0.580602 O\n0.651456 0.918040 0.080602 O\n0.081960 0.733416 0.419398 O\n0.348544 0.081960 0.919398 O\n0.733416 0.651456 0.580602 O\n0.081960 0.733416 0.080602 O\n0.266584 0.348544 0.419398 O\n0.918040 0.266584 0.919398 O\n0.266584 0.348544 0.080602 O\n0.733416 0.651456 0.919398 O\n0.153855 0.480429 0.750000 O\n0.846145 0.519571 0.250000 O\n0.519571 0.673426 0.750000 O\n0.480429 0.326574 0.250000 O\n0.326574 0.846145 0.750000 O\n0.673426 0.153855 0.250000 O\n0.580854 0.108045 0.750000 O\n0.419146 0.891955 0.250000 O\n0.891955 0.472808 0.750000 O\n0.108045 0.527192 0.250000 O\n0.527192 0.419146 0.750000 O\n0.472808 0.580854 0.250000 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"P",
"Pb",
"O"
],
"chemical_system": "O-P-Pb",
"density": 6.892266036964318,
"density_atomic": 0.06284465686939482,
"volume": 636.4900692055476,
"volume_molar": 9.582581972744872,
"formula_full": "P6 Pb10 O24",
"formula_reduced": "P3Pb5O12",
"formula_anonymous": "A3B5C12",
"energy": -277.58458481,
"energy_per_atom": -6.93961462025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.09658481,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1071165,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.085000Z",
"spacegroup": 176
},
{
"id": "mp-769418",
"created_at": "2022-09-04T14:46:38.963072Z",
"structure_string": "Ti12 Fe16 O42\n1.0\n7.600956 0.000000 0.000000\n3.556884 8.207572 0.000000\n1.185376 1.164987 12.257523\nTi Fe O\n12 16 42\ndirect\n0.094013 0.506006 0.235054 Ti\n0.473917 0.343319 0.480962 Ti\n0.180111 0.910882 0.629861 Ti\n0.677638 0.365657 0.945783 Ti\n0.819889 0.089118 0.370139 Ti\n0.905987 0.493994 0.764946 Ti\n0.380070 0.943678 0.092898 Ti\n0.619930 0.056322 0.907102 Ti\n0.240280 0.223738 0.659872 Ti\n0.526083 0.656681 0.519038 Ti\n0.759720 0.776262 0.340128 Ti\n0.322362 0.634343 0.054217 Ti\n0.602946 0.508186 0.232383 Fe\n0.971642 0.345516 0.485547 Fe\n0.045159 0.205067 0.195813 Fe\n0.692225 0.915438 0.622376 Fe\n0.541855 0.208224 0.197817 Fe\n0.170449 0.372460 0.947000 Fe\n0.397054 0.491814 0.767617 Fe\n0.307775 0.084562 0.377624 Fe\n0.117579 0.052399 0.911993 Fe\n0.028358 0.654484 0.514453 Fe\n0.258286 0.769567 0.339918 Fe\n0.741714 0.230433 0.660082 Fe\n0.882421 0.947601 0.088007 Fe\n0.458145 0.791776 0.802183 Fe\n0.829551 0.627540 0.053000 Fe\n0.954841 0.794933 0.804187 Fe\n0.529205 0.466134 0.605558 O\n0.470795 0.533866 0.394442 O\n0.212077 0.408143 0.529594 O\n0.499738 0.167905 0.618686 O\n0.352378 0.460950 0.182916 O\n0.638540 0.523054 0.046946 O\n0.774632 0.231010 0.477706 O\n0.097503 0.329971 0.326041 O\n0.050290 0.411127 0.095788 O\n0.193094 0.105385 0.544591 O\n0.499719 0.195568 0.378218 O\n0.361460 0.476946 0.953054 O\n0.647622 0.539050 0.817084 O\n0.766321 0.266458 0.248557 O\n0.943431 0.290056 0.909315 O\n0.083075 0.012821 0.338942 O\n0.500281 0.804432 0.621782 O\n0.360669 0.083285 0.190995 O\n0.200830 0.373336 0.773845 O\n0.806906 0.894615 0.455409 O\n0.668960 0.180737 0.040871 O\n0.774041 0.956808 0.241954 O\n0.614873 0.251309 0.826400 O\n0.938242 0.341561 0.664815 O\n0.225368 0.768990 0.522294 O\n0.087888 0.033864 0.081307 O\n0.500262 0.832095 0.381314 O\n0.344687 0.127335 0.957466 O\n0.655313 0.872665 0.042534 O\n0.787923 0.591857 0.470406 O\n0.061758 0.658439 0.335185 O\n0.912112 0.966136 0.918693 O\n0.225959 0.043192 0.758046 O\n0.385127 0.748691 0.173600 O\n0.331040 0.819263 0.959129 O\n0.639331 0.916715 0.809005 O\n0.799170 0.626664 0.226155 O\n0.916925 0.987179 0.661058 O\n0.056569 0.709944 0.090685 O\n0.233679 0.733542 0.751443 O\n0.949710 0.588873 0.904212 O\n0.902497 0.670029 0.673959 O\n",
"nsites": 70,
"nelements": 3,
"elements": [
"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-O-Ti",
"density": 4.646829054071056,
"density_atomic": 0.09154031518995628,
"volume": 764.6903973920371,
"volume_molar": 6.578676015593121,
"formula_full": "Ti12 Fe16 O42",
"formula_reduced": "Ti6Fe8O21",
"formula_anonymous": "A6B8C21",
"energy": -616.8579411100001,
"energy_per_atom": -8.812256301571429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -551.90794111,
"band_gap": 1.1071999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 68.0004946,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.351000Z",
"spacegroup": 2
},
{
"id": "mp-1079568",
"created_at": "2022-09-04T14:46:38.967685Z",
"structure_string": "Na2 Ir2 O6\n1.0\n1.558428 -5.204205 0.000000\n1.558428 5.204205 0.000000\n0.000000 0.000000 7.230006\nNa Ir O\n2 2 6\ndirect\n0.747759 0.252241 0.250000 Na\n0.252241 0.747759 0.750000 Na\n0.000000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.073068 0.926932 0.250000 O\n0.926932 0.073068 0.750000 O\n0.386674 0.613326 0.442863 O\n0.613326 0.386674 0.557137 O\n0.386674 0.613326 0.057137 O\n0.613326 0.386674 0.942863 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Na",
"Ir",
"O"
],
"chemical_system": "Ir-Na-O",
"density": 7.453553723307708,
"density_atomic": 0.08526881126575984,
"volume": 117.27617462418588,
"volume_molar": 7.062536313811876,
"formula_full": "Na2 Ir2 O6",
"formula_reduced": "NaIrO3",
"formula_anonymous": "ABC3",
"energy": -64.76679781,
"energy_per_atom": -6.476679781,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -60.64479781,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4238741,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:42.582000Z",
"spacegroup": 63
},
{
"id": "mp-1219497",
"created_at": "2022-09-04T14:46:38.883247Z",
"structure_string": "Sc1 Fe10 Si2\n1.0\n0.000000 0.000000 4.726176\n-4.095246 4.130784 2.363088\n-4.095246 -4.130784 -2.363088\nSc Fe Si\n1 10 2\ndirect\n0.000000 0.000000 0.000000 Sc\n0.639829 0.360171 0.639829 Fe\n0.360171 0.639829 0.360171 Fe\n0.000000 0.350162 0.350162 Fe\n0.000000 0.649838 0.649838 Fe\n0.500000 0.801231 0.801231 Fe\n0.500000 0.198769 0.198769 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.732818 0.767182 0.232818 Si\n0.267182 0.232818 0.767182 Si\n",
"nsites": 13,
"nelements": 3,
"elements": [
"Sc",
"Fe",
"Si"
],
"chemical_system": "Fe-Sc-Si",
"density": 6.8495521320560275,
"density_atomic": 0.08130008229486138,
"volume": 159.90143715785234,
"volume_molar": 7.407299709929855,
"formula_full": "Sc1 Fe10 Si2",
"formula_reduced": "Sc(Fe5Si)2",
"formula_anonymous": "AB2C10",
"energy": -105.01759741000002,
"energy_per_atom": -8.078276723846155,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -105.15959741,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.2243267,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.972000Z",
"spacegroup": 71
},
{
"id": "mp-12987",
"created_at": "2022-09-04T14:46:38.902532Z",
"structure_string": "Ho2 Ni1 Ge6\n1.0\n1.994045 -10.718257 0.000000\n1.994045 10.718257 0.000000\n0.000000 0.000000 4.054925\nHo Ni Ge\n2 1 6\ndirect\n0.661155 0.338845 0.000000 Ho\n0.997385 0.002615 0.000000 Ho\n0.218493 0.781507 0.500000 Ni\n0.275584 0.724416 0.000000 Ge\n0.776445 0.223555 0.500000 Ge\n0.893751 0.106249 0.500000 Ge\n0.392410 0.607590 0.000000 Ge\n0.535705 0.464295 0.500000 Ge\n0.111073 0.888927 0.500000 Ge\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Ho",
"Ni",
"Ge"
],
"chemical_system": "Ge-Ho-Ni",
"density": 7.897906684053653,
"density_atomic": 0.05192428999054532,
"volume": 173.32928387925523,
"volume_molar": 11.597926059454155,
"formula_full": "Ho2 Ni1 Ge6",
"formula_reduced": "Ho2NiGe6",
"formula_anonymous": "AB2C6",
"energy": -47.17977038,
"energy_per_atom": -5.242196708888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -47.17977038,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003159,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:48.101000Z",
"spacegroup": 38
},
{
"id": "mp-758402",
"created_at": "2022-09-04T14:46:38.907723Z",
"structure_string": "La11 V12 O36\n1.0\n-7.909699 0.000000 0.000000\n3.909727 8.837105 0.000000\n-0.021354 -3.480786 -10.599369\nLa V O\n11 12 36\ndirect\n0.940897 0.842446 0.592401 La\n0.603565 0.174002 0.925314 La\n0.729357 0.495663 0.745833 La\n0.097008 0.181409 0.931664 La\n0.769869 0.515875 0.258200 La\n0.437027 0.846090 0.597606 La\n0.571986 0.154689 0.403330 La\n0.235789 0.490612 0.739916 La\n0.267417 0.508621 0.255792 La\n0.065591 0.156454 0.406482 La\n0.387127 0.822200 0.077085 La\n0.670335 0.834087 0.837647 V\n0.834818 0.168306 0.667525 V\n0.830570 0.155154 0.166029 V\n0.335010 0.167127 0.666450 V\n0.161211 0.837333 0.840533 V\n0.500887 0.499258 0.497694 V\n0.669563 0.833217 0.329907 V\n0.506566 0.506890 0.000022 V\n0.332213 0.164871 0.165381 V\n0.000893 0.501002 0.500623 V\n0.166524 0.833077 0.331578 V\n0.995992 0.505765 0.003464 V\n0.936398 0.308993 0.848903 O\n0.789317 0.037046 0.985030 O\n0.897935 0.784272 0.810947 O\n0.736875 0.484463 0.962086 O\n0.903856 0.374017 0.618938 O\n0.545663 0.678032 0.940303 O\n0.765827 0.965584 0.720117 O\n0.437638 0.878991 0.841400 O\n0.580504 0.155728 0.702276 O\n0.913218 0.827726 0.369196 O\n0.775851 0.550368 0.504591 O\n0.397980 0.361056 0.820782 O\n0.537933 0.637829 0.681807 O\n0.734992 0.031077 0.487648 O\n0.869285 0.302179 0.342812 O\n0.120827 0.650426 0.895102 O\n0.780817 0.993368 0.234592 O\n0.455611 0.311158 0.562326 O\n0.547528 0.689723 0.436087 O\n0.211747 0.022288 0.772567 O\n0.875693 0.344183 0.106069 O\n0.581429 0.626656 0.179159 O\n0.462390 0.360164 0.314933 O\n0.268689 0.970063 0.514281 O\n0.135565 0.703867 0.660395 O\n0.560043 0.113096 0.156103 O\n0.423675 0.842225 0.297789 O\n0.088090 0.177966 0.630878 O\n0.224863 0.449702 0.492197 O\n0.251148 0.039858 0.286493 O\n0.429433 0.308405 0.050589 O\n0.097387 0.633385 0.387248 O\n0.103674 0.216345 0.174074 O\n0.246144 0.489360 0.031267 O\n0.223414 0.978736 0.004349 O\n0.075612 0.680544 0.159219 O\n",
"nsites": 59,
"nelements": 3,
"elements": [
"La",
"V",
"O"
],
"chemical_system": "La-O-V",
"density": 6.0856474286076745,
"density_atomic": 0.0796346412336688,
"volume": 740.88360399438,
"volume_molar": 7.562212457678398,
"formula_full": "La11 V12 O36",
"formula_reduced": "La11V12O36",
"formula_anonymous": "A11B12C36",
"energy": -531.14255862,
"energy_per_atom": -9.00241624779661,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -486.01055862,
"band_gap": 0.8056000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.001271,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:45.995000Z",
"spacegroup": 1
},
{
"id": "mp-569026",
"created_at": "2022-09-04T14:46:38.910896Z",
"structure_string": "Nb20 Se80 I6\n1.0\n9.787103 0.000000 0.000000\n0.000000 9.787103 0.000000\n0.000000 0.000000 32.353316\nNb Se I\n20 80 6\ndirect\n0.500000 0.000000 0.951039 Nb\n0.000000 0.500000 0.250000 Nb\n0.500000 0.000000 0.849112 Nb\n0.500000 0.000000 0.048961 Nb\n0.000000 0.500000 0.951039 Nb\n0.000000 0.500000 0.548961 Nb\n0.000000 0.500000 0.451039 Nb\n0.000000 0.500000 0.750000 Nb\n0.500000 0.000000 0.548961 Nb\n0.500000 0.000000 0.150888 Nb\n0.500000 0.000000 0.250000 Nb\n0.500000 0.000000 0.451039 Nb\n0.000000 0.500000 0.849112 Nb\n0.500000 0.000000 0.750000 Nb\n0.000000 0.500000 0.150888 Nb\n0.500000 0.000000 0.650888 Nb\n0.000000 0.500000 0.650888 Nb\n0.500000 0.000000 0.349112 Nb\n0.000000 0.500000 0.349112 Nb\n0.000000 0.500000 0.048961 Nb\n0.963770 0.715043 0.302550 Se\n0.790001 0.449452 0.103177 Se\n0.187068 0.380618 0.796246 Se\n0.619382 0.812932 0.703754 Se\n0.104095 0.304901 0.500000 Se\n0.320125 0.125284 0.596904 Se\n0.715043 0.963770 0.802550 Se\n0.449452 0.209999 0.103177 Se\n0.781425 0.517483 0.000000 Se\n0.619382 0.187068 0.203754 Se\n0.715043 0.963770 0.197450 Se\n0.187068 0.619382 0.703754 Se\n0.812932 0.380618 0.703754 Se\n0.695099 0.104095 0.500000 Se\n0.482517 0.218575 0.500000 Se\n0.449452 0.790001 0.396823 Se\n0.550548 0.209999 0.603177 Se\n0.284957 0.036230 0.802550 Se\n0.715043 0.036230 0.302550 Se\n0.679875 0.125284 0.903096 Se\n0.874716 0.320125 0.596904 Se\n0.550548 0.790001 0.103177 Se\n0.874716 0.320125 0.403096 Se\n0.304901 0.895905 0.500000 Se\n0.320125 0.874716 0.096904 Se\n0.284957 0.036230 0.197450 Se\n0.812932 0.380618 0.296246 Se\n0.218575 0.482517 0.000000 Se\n0.125284 0.320125 0.096904 Se\n0.209999 0.449452 0.396823 Se\n0.036230 0.284957 0.697450 Se\n0.284957 0.963770 0.697450 Se\n0.284957 0.963770 0.302550 Se\n0.812932 0.619382 0.203754 Se\n0.036230 0.284957 0.302550 Se\n0.036230 0.715043 0.802550 Se\n0.517483 0.218575 0.000000 Se\n0.380618 0.812932 0.203754 Se\n0.125284 0.679875 0.403096 Se\n0.874716 0.679875 0.096904 Se\n0.380618 0.812932 0.796246 Se\n0.320125 0.125284 0.403096 Se\n0.679875 0.125284 0.096904 Se\n0.550548 0.790001 0.896823 Se\n0.104095 0.695099 0.000000 Se\n0.781425 0.482517 0.500000 Se\n0.812932 0.619382 0.796246 Se\n0.380618 0.187068 0.296246 Se\n0.482517 0.781425 0.000000 Se\n0.209999 0.449452 0.603177 Se\n0.209999 0.550548 0.103177 Se\n0.449452 0.790001 0.603177 Se\n0.790001 0.550548 0.396823 Se\n0.895905 0.695099 0.500000 Se\n0.715043 0.036230 0.697450 Se\n0.790001 0.550548 0.603177 Se\n0.619382 0.187068 0.796246 Se\n0.790001 0.449452 0.896823 Se\n0.963770 0.284957 0.802550 Se\n0.125284 0.679875 0.596904 Se\n0.209999 0.550548 0.896823 Se\n0.304901 0.104095 0.000000 Se\n0.874716 0.679875 0.903096 Se\n0.449452 0.209999 0.896823 Se\n0.187068 0.380618 0.203754 Se\n0.679875 0.874716 0.403096 Se\n0.036230 0.715043 0.197450 Se\n0.550548 0.209999 0.396823 Se\n0.963770 0.284957 0.197450 Se\n0.679875 0.874716 0.596904 Se\n0.187068 0.619382 0.296246 Se\n0.517483 0.781425 0.500000 Se\n0.380618 0.187068 0.703754 Se\n0.125284 0.320125 0.903096 Se\n0.695099 0.895905 0.000000 Se\n0.963770 0.715043 0.697450 Se\n0.218575 0.517483 0.500000 Se\n0.320125 0.874716 0.903096 Se\n0.619382 0.812932 0.296246 Se\n0.895905 0.304901 0.000000 Se\n0.000000 0.000000 0.580369 I\n0.000000 0.000000 0.419631 I\n0.000000 0.000000 0.919631 I\n0.000000 0.000000 0.080369 I\n0.500000 0.500000 0.250000 I\n0.500000 0.500000 0.750000 I\n",
"nsites": 106,
"nelements": 3,
"elements": [
"Nb",
"Se",
"I"
],
"chemical_system": "I-Nb-Se",
"density": 4.788311164093919,
"density_atomic": 0.0342041457140273,
"volume": 3099.039540009001,
"volume_molar": 17.60646446296213,
"formula_full": "Nb20 Se80 I6",
"formula_reduced": "Nb10Se40I3",
"formula_anonymous": "A3B10C40",
"energy": -552.76174962,
"energy_per_atom": -5.214733486981133,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -550.48774962,
"band_gap": 0.1440000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.4245604,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:43.142000Z",
"spacegroup": 124
},
{
"id": "mp-555302",
"created_at": "2022-09-04T14:46:38.886376Z",
"structure_string": "Cs6 Fe6 F18\n1.0\n3.150437 -5.456716 0.000000\n3.150437 5.456716 0.000000\n0.000000 0.000000 14.847482\nCs Fe F\n6 6 18\ndirect\n0.000000 0.000000 0.250000 Cs\n0.000000 0.000000 0.750000 Cs\n0.333333 0.666667 0.095355 Cs\n0.666667 0.333333 0.595355 Cs\n0.666667 0.333333 0.904645 Cs\n0.333333 0.666667 0.404645 Cs\n0.000000 0.000000 0.000000 Fe\n0.333333 0.666667 0.652964 Fe\n0.666667 0.333333 0.152964 Fe\n0.666667 0.333333 0.347036 Fe\n0.333333 0.666667 0.847036 Fe\n0.000000 0.000000 0.500000 Fe\n0.331916 0.165958 0.078928 F\n0.834042 0.165958 0.421072 F\n0.834042 0.668084 0.421072 F\n0.331916 0.165958 0.421072 F\n0.668084 0.834042 0.921072 F\n0.165958 0.331916 0.578928 F\n0.522088 0.044176 0.250000 F\n0.477912 0.522088 0.750000 F\n0.044176 0.522088 0.750000 F\n0.955824 0.477912 0.250000 F\n0.522088 0.477912 0.250000 F\n0.477912 0.955824 0.750000 F\n0.834042 0.668084 0.078928 F\n0.165958 0.834042 0.578928 F\n0.668084 0.834042 0.578928 F\n0.165958 0.331916 0.921072 F\n0.834042 0.165958 0.078928 F\n0.165958 0.834042 0.921072 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Cs",
"Fe",
"F"
],
"chemical_system": "Cs-F-Fe",
"density": 4.796243831305913,
"density_atomic": 0.05876737620734654,
"volume": 510.4873134739285,
"volume_molar": 10.247421526447473,
"formula_full": "Cs6 Fe6 F18",
"formula_reduced": "CsFeF3",
"formula_anonymous": "ABC3",
"energy": -172.95909113,
"energy_per_atom": -5.7653030376666665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -151.10709113,
"band_gap": 3.4247,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0012438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.958000Z",
"spacegroup": 194
},
{
"id": "mp-1227449",
"created_at": "2022-09-04T14:46:38.997609Z",
"structure_string": "Be5 Al4 Fe2\n1.0\n2.190872 3.773363 0.000000\n-2.190872 3.773363 0.000000\n0.000000 1.964456 7.560127\nBe Al Fe\n5 4 2\ndirect\n0.500000 0.000000 0.000000 Be\n0.000000 0.500000 0.500000 Be\n0.000000 0.000000 0.000000 Be\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.500000 Be\n0.448105 0.448105 0.197282 Al\n0.917342 0.917342 0.694919 Al\n0.551895 0.551895 0.802718 Al\n0.082658 0.082658 0.305081 Al\n0.228908 0.228908 0.752708 Fe\n0.771092 0.771092 0.247292 Fe\n",
"nsites": 11,
"nelements": 3,
"elements": [
"Be",
"Al",
"Fe"
],
"chemical_system": "Al-Be-Fe",
"density": 3.5160960330638167,
"density_atomic": 0.08800108094487345,
"volume": 124.99846458580133,
"volume_molar": 6.843257713814279,
"formula_full": "Be5 Al4 Fe2",
"formula_reduced": "Be5(Al2Fe)2",
"formula_anonymous": "A2B4C5",
"energy": -52.33668520999999,
"energy_per_atom": -4.757880473636363,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.33668520999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0366279,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.887000Z",
"spacegroup": 12
},
{
"id": "mp-33581",
"created_at": "2022-09-04T14:46:38.886154Z",
"structure_string": "Ba9 Nb10 O30\n1.0\n-9.228512 0.000000 0.000000\n1.865703 9.068227 0.000000\n-0.038426 -3.782654 -8.451170\nBa Nb O\n9 10 30\ndirect\n0.197836 0.999750 0.396636 Ba\n0.396458 0.999997 0.802082 Ba\n0.603542 0.000003 0.197918 Ba\n0.098604 0.496399 0.198703 Ba\n0.802164 0.000250 0.603364 Ba\n0.299685 0.500037 0.601066 Ba\n0.500000 0.500000 0.000000 Ba\n0.700315 0.499963 0.398934 Ba\n0.901396 0.503601 0.801297 Ba\n0.048973 0.753412 0.604986 Nb\n0.246893 0.752905 0.999582 Nb\n0.147538 0.247064 0.802716 Nb\n0.345180 0.245472 0.196159 Nb\n0.449683 0.749565 0.399809 Nb\n0.654820 0.754528 0.803841 Nb\n0.550317 0.250435 0.600191 Nb\n0.852462 0.752936 0.197284 Nb\n0.753107 0.247095 0.000418 Nb\n0.951027 0.246588 0.395014 Nb\n0.101062 0.999880 0.695916 O\n0.152087 0.252862 0.303343 O\n0.151939 0.746907 0.796926 O\n0.049921 0.249500 0.599570 O\n0.303826 0.999842 0.100846 O\n0.199269 0.499842 0.900029 O\n0.350193 0.249760 0.700163 O\n0.050796 0.747187 0.101029 O\n0.350129 0.750330 0.200269 O\n0.253314 0.252935 0.999573 O\n0.399532 0.499936 0.299673 O\n0.500000 0.000000 0.500000 O\n0.549769 0.249074 0.099730 O\n0.250352 0.750224 0.500424 O\n0.550136 0.750441 0.600040 O\n0.449864 0.249559 0.399960 O\n0.696174 0.000158 0.899154 O\n0.600468 0.500064 0.700327 O\n0.749648 0.249776 0.499576 O\n0.450231 0.750926 0.900270 O\n0.746686 0.747065 0.000427 O\n0.649871 0.249670 0.799731 O\n0.898938 0.000120 0.304084 O\n0.800731 0.500158 0.099971 O\n0.949204 0.252813 0.898971 O\n0.649807 0.750240 0.299837 O\n0.950079 0.750500 0.400430 O\n0.848061 0.253093 0.203074 O\n0.000000 0.500000 0.500000 O\n0.847913 0.747138 0.696657 O\n",
"nsites": 49,
"nelements": 3,
"elements": [
"Ba",
"Nb",
"O"
],
"chemical_system": "Ba-Nb-O",
"density": 6.210149176420614,
"density_atomic": 0.06928275961707013,
"volume": 707.246655168268,
"volume_molar": 8.69212022339284,
"formula_full": "Ba9 Nb10 O30",
"formula_reduced": "Ba9Nb10O30",
"formula_anonymous": "A9B10C30",
"energy": -423.15770314,
"energy_per_atom": -8.635871492653061,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -402.54770314,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022921,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:42.647000Z",
"spacegroup": 2
},
{
"id": "mp-1096571",
"created_at": "2022-09-04T14:46:38.890964Z",
"structure_string": "Cu1 Ni1 Au2\n1.0\n-4.854021 5.200933 7.312070\n4.854021 -5.200933 7.312070\n4.854021 5.200933 -7.312070\nCu Ni Au\n1 1 2\ndirect\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Ni\n0.000000 0.249161 0.249161 Au\n0.000000 0.750839 0.750839 Au\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Cu",
"Ni",
"Au"
],
"chemical_system": "Au-Cu-Ni",
"density": 1.1608089577140395,
"density_atomic": 0.005417223448829523,
"volume": 738.3856393932326,
"volume_molar": 111.1665563897162,
"formula_full": "Cu1 Ni1 Au2",
"formula_reduced": "CuNiAu2",
"formula_anonymous": "ABC2",
"energy": -9.15498723,
"energy_per_atom": -2.2887468075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.15498723,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.666487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.573000Z",
"spacegroup": 71
}
]
}