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=formula_anonymous&page=10119",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10117",
"results": [
{
"id": "mp-1016872",
"created_at": "2022-09-04T14:45:05.404394Z",
"structure_string": "Ca1 Ir1 O3\n1.0\n3.953475 0.000000 0.000000\n0.000000 3.953475 0.000000\n0.000000 0.000000 3.953475\nCa Ir O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ca",
"Ir",
"O"
],
"chemical_system": "Ca-Ir-O",
"density": 7.532249004003523,
"density_atomic": 0.08091574065506148,
"volume": 61.792674200619054,
"volume_molar": 7.442483639458968,
"formula_full": "Ca1 Ir1 O3",
"formula_reduced": "CaIrO3",
"formula_anonymous": "ABC3",
"energy": -34.66490049,
"energy_per_atom": -6.932980098,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.60390049,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2740433,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:55.297000Z",
"spacegroup": 221
},
{
"id": "mp-27818",
"created_at": "2022-09-04T14:44:59.696264Z",
"structure_string": "Mn8 S8 O24\n1.0\n12.441068 0.000000 0.000000\n0.000000 5.496306 0.000000\n0.000000 1.508941 8.290213\nMn S O\n8 8 24\ndirect\n0.920434 0.667254 0.616729 Mn\n0.420434 0.332746 0.883271 Mn\n0.079566 0.332746 0.383271 Mn\n0.579566 0.667254 0.116729 Mn\n0.245960 0.884291 0.158223 Mn\n0.745960 0.115709 0.341777 Mn\n0.754040 0.115709 0.841777 Mn\n0.254040 0.884291 0.658223 Mn\n0.675773 0.520980 0.509269 S\n0.175773 0.479020 0.990731 S\n0.324227 0.479020 0.490731 S\n0.824227 0.520980 0.009269 S\n0.518576 0.913524 0.745383 S\n0.018576 0.086476 0.754617 S\n0.481424 0.086476 0.254617 S\n0.981424 0.913524 0.245383 S\n0.260784 0.266345 0.004015 O\n0.760784 0.733655 0.495985 O\n0.739216 0.733655 0.995985 O\n0.239216 0.266345 0.504015 O\n0.984593 0.670505 0.371585 O\n0.484593 0.329495 0.128415 O\n0.015407 0.329495 0.628415 O\n0.515407 0.670505 0.871585 O\n0.921185 0.095311 0.337301 O\n0.421185 0.904689 0.162699 O\n0.078815 0.904689 0.662699 O\n0.578815 0.095311 0.837301 O\n0.759706 0.281362 0.076201 O\n0.259706 0.718638 0.423799 O\n0.240294 0.718638 0.923799 O\n0.740294 0.281362 0.576201 O\n0.903551 0.974188 0.756134 O\n0.403551 0.025812 0.743866 O\n0.096449 0.025812 0.243866 O\n0.596449 0.974188 0.256134 O\n0.840417 0.473967 0.833979 O\n0.340417 0.526033 0.666021 O\n0.159583 0.526033 0.166021 O\n0.659583 0.473967 0.333979 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Mn",
"S",
"O"
],
"chemical_system": "Mn-O-S",
"density": 3.1636075383513833,
"density_atomic": 0.07056116375790826,
"volume": 566.8840743222142,
"volume_molar": 8.53463922542669,
"formula_full": "Mn8 S8 O24",
"formula_reduced": "MnSO3",
"formula_anonymous": "ABC3",
"energy": -300.03506994,
"energy_per_atom": -7.5008767485000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.20306994,
"band_gap": 3.8039,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 40.0028064,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:49.467000Z",
"spacegroup": 14
},
{
"id": "mp-554624",
"created_at": "2022-09-04T14:45:07.969834Z",
"structure_string": "Cu16 Ge16 O48\n1.0\n8.745921 0.000000 0.000000\n0.000000 9.884445 0.000000\n0.000000 0.000000 11.923969\nCu Ge O\n16 16 48\ndirect\n0.500000 0.500000 0.750905 Cu\n0.000000 0.500000 0.498282 Cu\n0.000000 0.500000 0.249879 Cu\n0.000000 0.000000 0.249095 Cu\n0.000000 0.000000 0.001682 Cu\n0.500000 0.500000 0.998318 Cu\n0.500000 0.000000 0.501718 Cu\n0.500000 0.500000 0.501668 Cu\n0.500000 0.500000 0.248951 Cu\n0.000000 0.000000 0.751049 Cu\n0.500000 0.000000 0.750121 Cu\n0.000000 0.000000 0.498332 Cu\n0.000000 0.500000 0.750179 Cu\n0.000000 0.500000 0.001831 Cu\n0.500000 0.000000 0.998169 Cu\n0.500000 0.000000 0.249821 Cu\n0.254324 0.296144 0.625099 Ge\n0.248281 0.795134 0.125119 Ge\n0.245676 0.796144 0.374901 Ge\n0.251464 0.295835 0.375206 Ge\n0.251719 0.295134 0.874881 Ge\n0.251763 0.795720 0.874995 Ge\n0.751464 0.204165 0.624794 Ge\n0.248237 0.295720 0.125005 Ge\n0.745676 0.703856 0.625099 Ge\n0.754324 0.203856 0.374901 Ge\n0.748281 0.704866 0.874881 Ge\n0.751719 0.204866 0.125119 Ge\n0.748536 0.704165 0.375206 Ge\n0.748237 0.204280 0.874995 Ge\n0.751763 0.704280 0.125005 Ge\n0.248536 0.795835 0.624794 Ge\n0.571535 0.611173 0.626155 O\n0.912214 0.100025 0.875954 O\n0.421939 0.892504 0.874695 O\n0.920782 0.104992 0.624011 O\n0.748192 0.306867 0.250119 O\n0.914255 0.601873 0.374701 O\n0.412214 0.399975 0.124046 O\n0.423420 0.390647 0.873732 O\n0.085745 0.398127 0.374701 O\n0.749904 0.806034 0.500181 O\n0.576580 0.609353 0.873732 O\n0.420782 0.395008 0.375989 O\n0.088644 0.401492 0.875620 O\n0.428465 0.388827 0.626155 O\n0.087786 0.899975 0.875954 O\n0.923420 0.109353 0.126268 O\n0.752074 0.305870 0.750111 O\n0.076580 0.890647 0.126268 O\n0.750241 0.806668 0.000198 O\n0.595372 0.092796 0.375382 O\n0.578061 0.107496 0.874695 O\n0.911356 0.598508 0.875620 O\n0.414255 0.898127 0.625299 O\n0.071535 0.888827 0.373845 O\n0.247926 0.694130 0.750111 O\n0.749759 0.306668 0.999802 O\n0.751808 0.806867 0.749881 O\n0.921939 0.607496 0.125305 O\n0.750096 0.306034 0.499819 O\n0.585745 0.101873 0.625299 O\n0.404628 0.907204 0.375382 O\n0.250241 0.693332 0.999802 O\n0.249759 0.193332 0.000198 O\n0.251808 0.693133 0.250119 O\n0.579218 0.604992 0.375989 O\n0.252074 0.194130 0.249889 O\n0.095372 0.407204 0.624618 O\n0.249904 0.693966 0.499819 O\n0.588644 0.098508 0.124380 O\n0.587786 0.600025 0.124046 O\n0.248192 0.193133 0.749881 O\n0.928465 0.111173 0.373845 O\n0.411356 0.901492 0.124380 O\n0.079218 0.895008 0.624011 O\n0.904628 0.592796 0.624618 O\n0.078061 0.392504 0.125305 O\n0.747926 0.805870 0.249889 O\n0.250096 0.193966 0.500181 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Cu",
"Ge",
"O"
],
"chemical_system": "Cu-Ge-O",
"density": 4.747257339075154,
"density_atomic": 0.07760886093848782,
"volume": 1030.8101295727995,
"volume_molar": 7.7596046214015475,
"formula_full": "Cu16 Ge16 O48",
"formula_reduced": "CuGeO3",
"formula_anonymous": "ABC3",
"energy": -504.94694825,
"energy_per_atom": -6.3118368531249995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -471.97094825,
"band_gap": 0.4475000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9956742,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.869000Z",
"spacegroup": 58
},
{
"id": "mp-1068639",
"created_at": "2022-09-04T14:45:07.977054Z",
"structure_string": "Sm1 Si3 Ir1\n1.0\n-2.117648 2.117648 4.922568\n2.117648 -2.117648 4.922568\n2.117648 2.117648 -4.922568\nSm Si Ir\n1 3 1\ndirect\n0.997887 0.997887 0.000000 Sm\n0.414274 0.414274 0.000000 Si\n0.264150 0.764150 0.500000 Si\n0.764150 0.264150 0.500000 Si\n0.653540 0.653540 0.000000 Ir\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Sm",
"Si",
"Ir"
],
"chemical_system": "Ir-Si-Sm",
"density": 8.02690891412892,
"density_atomic": 0.056625329742496885,
"volume": 88.29970655777987,
"volume_molar": 10.63506523915291,
"formula_full": "Sm1 Si3 Ir1",
"formula_reduced": "SmSi3Ir",
"formula_anonymous": "ABC3",
"energy": -33.87900026,
"energy_per_atom": -6.775800051999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -33.87900026,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0009581,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:51.648000Z",
"spacegroup": 107
},
{
"id": "mp-760151",
"created_at": "2022-09-04T14:45:00.971478Z",
"structure_string": "Li6 Ag6 F18\n1.0\n2.715679 -4.703695 0.000000\n2.715679 4.703695 0.000000\n0.000000 0.000000 15.230729\nLi Ag F\n6 6 18\ndirect\n0.049435 0.098871 0.750000 Li\n0.098871 0.049435 0.583333 Li\n0.901129 0.950565 0.083333 Li\n0.950565 0.901129 0.250000 Li\n0.950565 0.049435 0.916667 Li\n0.049435 0.950565 0.416667 Li\n0.294153 0.705847 0.916667 Ag\n0.294153 0.588306 0.250000 Ag\n0.411694 0.705847 0.583333 Ag\n0.588306 0.294153 0.083333 Ag\n0.705847 0.294153 0.416667 Ag\n0.705847 0.411694 0.750000 Ag\n0.235287 0.000000 0.000000 F\n0.235287 0.235287 0.166667 F\n0.284605 0.367159 0.843581 F\n0.284605 0.917446 0.323086 F\n0.367159 0.082554 0.676914 F\n0.367159 0.284605 0.489753 F\n0.632841 0.715395 0.989753 F\n0.632841 0.917446 0.176914 F\n0.715395 0.082554 0.823086 F\n0.715395 0.632841 0.343581 F\n0.764713 0.764713 0.666667 F\n0.764713 0.000000 0.500000 F\n0.917446 0.284605 0.010247 F\n0.917446 0.632841 0.156419 F\n0.000000 0.235287 0.333333 F\n0.000000 0.764713 0.833333 F\n0.082554 0.367159 0.656419 F\n0.082554 0.715395 0.510247 F\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Ag",
"F"
],
"chemical_system": "Ag-F-Li",
"density": 4.399125791518082,
"density_atomic": 0.07709975200375598,
"volume": 389.1063099468663,
"volume_molar": 7.81084323034739,
"formula_full": "Li6 Ag6 F18",
"formula_reduced": "LiAgF3",
"formula_anonymous": "ABC3",
"energy": -125.07944958,
"energy_per_atom": -4.169314986,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -116.76344958,
"band_gap": 0.1695999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0017945,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.305000Z",
"spacegroup": 178
},
{
"id": "mp-1078470",
"created_at": "2022-09-04T14:44:59.222504Z",
"structure_string": "Ti2 Zn2 O6\n1.0\n4.881705 -2.570956 0.000000\n4.881705 2.570956 0.000000\n3.527708 0.000000 4.242185\nTi Zn O\n2 2 6\ndirect\n0.498986 0.498986 0.498986 Ti\n0.998986 0.998986 0.998986 Ti\n0.220303 0.220303 0.220303 Zn\n0.720303 0.720303 0.720303 Zn\n0.778618 0.137696 0.393928 O\n0.137696 0.393928 0.778618 O\n0.393928 0.778618 0.137696 O\n0.893928 0.637696 0.278618 O\n0.637696 0.278618 0.893928 O\n0.278618 0.893928 0.637696 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ti",
"Zn",
"O"
],
"chemical_system": "O-Ti-Zn",
"density": 5.029886833472973,
"density_atomic": 0.09391051553352221,
"volume": 106.48434781971152,
"volume_molar": 6.412637313071018,
"formula_full": "Ti2 Zn2 O6",
"formula_reduced": "TiZnO3",
"formula_anonymous": "ABC3",
"energy": -75.65642529,
"energy_per_atom": -7.565642529,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.53442529,
"band_gap": 2.828,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.24e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.323000Z",
"spacegroup": 161
},
{
"id": "mp-1183878",
"created_at": "2022-09-04T14:44:59.229528Z",
"structure_string": "Eu1 Cd1 O3\n1.0\n4.163324 0.000000 0.000000\n0.000000 4.163324 0.000000\n0.000000 0.000000 4.163324\nEu Cd O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500000 Cd\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Eu",
"Cd",
"O"
],
"chemical_system": "Cd-Eu-O",
"density": 7.187903433173979,
"density_atomic": 0.06928661975294273,
"volume": 72.1640053711473,
"volume_molar": 8.6916359630089,
"formula_full": "Eu1 Cd1 O3",
"formula_reduced": "EuCdO3",
"formula_anonymous": "ABC3",
"energy": -34.47048019,
"energy_per_atom": -6.894096038000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.40948019,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.3226394,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.165000Z",
"spacegroup": 221
},
{
"id": "mp-1187561",
"created_at": "2022-09-04T14:45:08.074791Z",
"structure_string": "Yb1 Ga1 O3\n1.0\n3.837686 0.000000 0.000000\n0.000000 3.837686 0.000000\n0.000000 0.000000 3.837686\nYb Ga O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Yb\n0.500000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Yb",
"Ga",
"O"
],
"chemical_system": "Ga-O-Yb",
"density": 8.542347542519732,
"density_atomic": 0.08846300562054289,
"volume": 56.52080171735539,
"volume_molar": 6.807524476199279,
"formula_full": "Yb1 Ga1 O3",
"formula_reduced": "YbGaO3",
"formula_anonymous": "ABC3",
"energy": -31.75862641,
"energy_per_atom": -6.351725282,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.69762641,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.998074,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.497000Z",
"spacegroup": 221
},
{
"id": "mp-27400",
"created_at": "2022-09-04T14:44:59.194601Z",
"structure_string": "Rb4 Cd4 Br12\n1.0\n4.313389 0.000000 0.000000\n0.000000 9.737715 0.000000\n0.000000 0.000000 16.074114\nRb Cd Br\n4 4 12\ndirect\n0.750000 0.067372 0.674072 Rb\n0.250000 0.932628 0.325928 Rb\n0.750000 0.567372 0.825928 Rb\n0.250000 0.432628 0.174072 Rb\n0.750000 0.335862 0.444845 Cd\n0.250000 0.664138 0.555155 Cd\n0.750000 0.835862 0.055155 Cd\n0.250000 0.164138 0.944845 Cd\n0.250000 0.024674 0.099206 Br\n0.750000 0.975326 0.900794 Br\n0.250000 0.524674 0.400794 Br\n0.750000 0.475326 0.599206 Br\n0.250000 0.171165 0.504376 Br\n0.750000 0.828835 0.495624 Br\n0.250000 0.671165 0.995624 Br\n0.750000 0.328835 0.004376 Br\n0.750000 0.219754 0.292660 Br\n0.250000 0.780246 0.707340 Br\n0.750000 0.719754 0.207340 Br\n0.250000 0.280246 0.792660 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Rb",
"Cd",
"Br"
],
"chemical_system": "Br-Cd-Rb",
"density": 4.305013734618374,
"density_atomic": 0.02962287906025949,
"volume": 675.1538214538693,
"volume_molar": 20.329356737235546,
"formula_full": "Rb4 Cd4 Br12",
"formula_reduced": "RbCdBr3",
"formula_anonymous": "ABC3",
"energy": -58.61261448,
"energy_per_atom": -2.930630724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -52.20461448,
"band_gap": 2.7536,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026913,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.930000Z",
"spacegroup": 62
},
{
"id": "mp-626536",
"created_at": "2022-09-04T14:44:59.186019Z",
"structure_string": "Nb4 H4 O12\n1.0\n-3.896593 3.973349 3.910354\n3.873308 -3.947951 3.860996\n3.902296 3.952943 -3.885546\nNb H O\n4 4 12\ndirect\n0.520190 0.021139 0.032170 Nb\n0.042076 0.023163 0.536446 Nb\n0.013519 0.531316 0.014611 Nb\n0.506101 0.510464 0.484509 Nb\n0.107074 0.507636 0.406700 H\n0.893929 0.487447 0.601867 H\n0.601923 0.098187 0.701823 H\n0.479851 0.586066 0.879190 H\n0.202197 0.905554 0.704013 O\n0.789797 0.095144 0.285415 O\n0.182082 0.493780 0.305777 O\n0.806491 0.501902 0.690695 O\n0.688554 0.184704 0.877471 O\n0.290138 0.790910 0.078026 O\n0.291530 0.212549 0.500625 O\n0.696504 0.791132 0.500610 O\n0.911800 0.700937 0.196280 O\n0.077774 0.288301 0.796743 O\n0.490179 0.293751 0.203631 O\n0.510970 0.690953 0.809304 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"H",
"O"
],
"chemical_system": "H-Nb-O",
"density": 3.936115947309616,
"density_atomic": 0.08351569083041718,
"volume": 239.47595716607321,
"volume_molar": 7.210789613449117,
"formula_full": "Nb4 H4 O12",
"formula_reduced": "NbHO3",
"formula_anonymous": "ABC3",
"energy": -161.94562654000003,
"energy_per_atom": -8.097281327000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.70162654,
"band_gap": 2.5133,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.7e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:50.195000Z",
"spacegroup": 1
},
{
"id": "mp-765647",
"created_at": "2022-09-04T14:45:08.965140Z",
"structure_string": "Al8 V8 O24\n1.0\n2.939904 12.882480 0.000000\n-2.939904 12.882480 0.000000\n0.000000 1.316002 5.686928\nAl V O\n8 8 24\ndirect\n0.003775 0.003775 0.991937 Al\n0.539642 0.539642 0.699189 Al\n0.539490 0.539490 0.217839 Al\n0.661400 0.661400 0.341735 Al\n0.207789 0.207789 0.539440 Al\n0.753911 0.753911 0.744003 Al\n0.877783 0.877783 0.865408 Al\n0.415023 0.415023 0.074623 Al\n0.881300 0.369395 0.873276 V\n0.369395 0.881300 0.873276 V\n0.207461 0.207461 0.041123 V\n0.534322 0.047095 0.205838 V\n0.047095 0.534322 0.205838 V\n0.877773 0.877773 0.374625 V\n0.709175 0.209299 0.538704 V\n0.209299 0.709175 0.538704 V\n0.741831 0.329239 0.461952 O\n0.329239 0.741831 0.461952 O\n0.771878 0.311942 0.955205 O\n0.311942 0.771878 0.955205 O\n0.619144 0.619144 0.127413 O\n0.618793 0.618793 0.636834 O\n0.129783 0.129783 0.094187 O\n0.135959 0.135959 0.643105 O\n0.458616 0.963573 0.781550 O\n0.963573 0.458616 0.781550 O\n0.958107 0.451002 0.300953 O\n0.451002 0.958107 0.300953 O\n0.284819 0.284819 0.988171 O\n0.279947 0.279947 0.438180 O\n0.794702 0.794702 0.447025 O\n0.796941 0.796941 0.954697 O\n0.114119 0.635666 0.107828 O\n0.635666 0.114119 0.107828 O\n0.668442 0.095871 0.628962 O\n0.095871 0.668442 0.628962 O\n0.957958 0.957958 0.799562 O\n0.960419 0.960419 0.285651 O\n0.460829 0.460829 0.789724 O\n0.459668 0.459668 0.276594 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"V",
"O"
],
"chemical_system": "Al-O-V",
"density": 3.8832711814553615,
"density_atomic": 0.0928580672016089,
"volume": 430.7649427287126,
"volume_molar": 6.485317798964115,
"formula_full": "Al8 V8 O24",
"formula_reduced": "AlVO3",
"formula_anonymous": "ABC3",
"energy": -337.0595895,
"energy_per_atom": -8.4264897375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.9715895,
"band_gap": 1.1677,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 16.0001087,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:51.751000Z",
"spacegroup": 8
},
{
"id": "mp-772180",
"created_at": "2022-09-04T14:45:08.804872Z",
"structure_string": "Lu6 Sc6 O18\n1.0\n3.054508 -5.290562 0.000000\n3.054508 5.290562 0.000000\n0.000000 0.000000 12.114255\nLu Sc O\n6 6 18\ndirect\n0.333333 0.666667 0.232654 Lu\n0.000000 0.000000 0.270838 Lu\n0.000000 0.000000 0.770838 Lu\n0.333333 0.666667 0.732654 Lu\n0.666667 0.333333 0.732654 Lu\n0.666667 0.333333 0.232654 Lu\n0.000000 0.666555 0.498716 Sc\n0.000000 0.333445 0.998716 Sc\n0.333445 0.333445 0.498716 Sc\n0.666555 0.666555 0.998716 Sc\n0.333445 0.000000 0.998716 Sc\n0.666555 0.000000 0.498716 Sc\n0.000000 0.693726 0.669040 O\n0.000000 0.638698 0.330123 O\n0.000000 0.361302 0.830123 O\n0.000000 0.306274 0.169040 O\n0.333333 0.666667 0.021785 O\n0.000000 0.000000 0.469920 O\n0.000000 0.000000 0.969920 O\n0.333333 0.666667 0.521785 O\n0.306274 0.306274 0.669040 O\n0.361302 0.361302 0.330123 O\n0.306274 0.000000 0.169040 O\n0.638698 0.638698 0.830123 O\n0.693726 0.693726 0.169040 O\n0.361302 0.000000 0.830123 O\n0.666667 0.333333 0.521785 O\n0.666667 0.333333 0.021785 O\n0.638698 0.000000 0.330123 O\n0.693726 0.000000 0.669040 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Lu",
"Sc",
"O"
],
"chemical_system": "Lu-O-Sc",
"density": 6.817693970880811,
"density_atomic": 0.07662164519053662,
"volume": 391.5342710979174,
"volume_molar": 7.859581643052194,
"formula_full": "Lu6 Sc6 O18",
"formula_reduced": "LuScO3",
"formula_anonymous": "ABC3",
"energy": -274.37466394,
"energy_per_atom": -9.145822131333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.00866394,
"band_gap": 2.8145,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00012,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:48.056000Z",
"spacegroup": 185
}
]
}