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_full&page=12101",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_full&page=12099",
"results": [
{
"id": "mp-568607",
"created_at": "2022-09-04T14:42:10.104012Z",
"structure_string": "Al10 Mo2\n1.0\n2.459266 -4.259575 0.000000\n2.459266 4.259575 0.000000\n0.000000 0.000000 8.875698\nAl Mo\n10 2\ndirect\n0.661560 0.000000 0.000000 Al\n0.000000 0.661560 0.000000 Al\n0.661560 0.661560 0.500000 Al\n0.000000 0.000000 0.750000 Al\n0.338440 0.000000 0.500000 Al\n0.666667 0.333333 0.250000 Al\n0.338440 0.338440 0.000000 Al\n0.000000 0.000000 0.250000 Al\n0.333333 0.666667 0.750000 Al\n0.000000 0.338440 0.500000 Al\n0.333333 0.666667 0.250000 Mo\n0.666667 0.333333 0.750000 Mo\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Al",
"Mo"
],
"chemical_system": "Al-Mo",
"density": 4.1228766771558485,
"density_atomic": 0.06453227243956165,
"volume": 185.95347019956134,
"volume_molar": 9.331983102935197,
"formula_full": "Al10 Mo2",
"formula_reduced": "Al5Mo",
"formula_anonymous": "AB5",
"energy": -62.057989590000005,
"energy_per_atom": -5.1714991325,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -62.057989590000005,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003401,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:36.359000Z",
"spacegroup": 182
},
{
"id": "mp-626161",
"created_at": "2022-09-04T14:41:29.234650Z",
"structure_string": "Al10 H2 O16\n1.0\n2.816559 -4.878424 0.000000\n2.816559 4.878424 0.000000\n0.000000 0.000000 8.846790\nAl H O\n10 2 16\ndirect\n0.834270 0.165730 0.865813 Al\n0.834270 0.668541 0.865813 Al\n0.331459 0.165730 0.865813 Al\n0.165730 0.834270 0.365813 Al\n0.165730 0.331459 0.365813 Al\n0.668541 0.834270 0.365813 Al\n0.333333 0.666667 0.660189 Al\n0.666667 0.333333 0.160189 Al\n0.666667 0.333333 0.547471 Al\n0.333333 0.666667 0.047471 Al\n0.000000 0.000000 0.596692 H\n0.000000 0.000000 0.096692 H\n0.000000 0.000000 0.484286 O\n0.000000 0.000000 0.984286 O\n0.485603 0.514397 0.501147 O\n0.485603 0.971205 0.501147 O\n0.028795 0.514397 0.501147 O\n0.514397 0.485603 0.001147 O\n0.514397 0.028795 0.001147 O\n0.971205 0.485603 0.001147 O\n0.668752 0.834376 0.762645 O\n0.165624 0.834376 0.762645 O\n0.165624 0.331248 0.762645 O\n0.331248 0.165624 0.262645 O\n0.834376 0.165624 0.262645 O\n0.834376 0.668752 0.262645 O\n0.666667 0.333333 0.754614 O\n0.333333 0.666667 0.254614 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.6051405428508105,
"density_atomic": 0.11517120762748831,
"volume": 243.11631853825543,
"volume_molar": 5.228859611751328,
"formula_full": "Al10 H2 O16",
"formula_reduced": "Al5HO8",
"formula_anonymous": "AB5C8",
"energy": -212.94608366,
"energy_per_atom": -7.605217273571428,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -201.95408366,
"band_gap": 4.7661,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.775000Z",
"spacegroup": 186
},
{
"id": "mp-696529",
"created_at": "2022-09-04T14:45:09.994836Z",
"structure_string": "Al10 H2 O16\n1.0\n2.875123 -4.979859 0.000000\n2.875123 4.979859 0.000000\n0.000000 0.000000 8.721652\nAl H O\n10 2 16\ndirect\n0.826069 0.173931 0.877509 Al\n0.826069 0.652137 0.877509 Al\n0.347863 0.173931 0.877509 Al\n0.173931 0.826069 0.377509 Al\n0.173931 0.347863 0.377509 Al\n0.652137 0.826069 0.377509 Al\n0.333333 0.666667 0.673037 Al\n0.666667 0.333333 0.173037 Al\n0.666667 0.333333 0.541842 Al\n0.333333 0.666667 0.041842 Al\n0.000000 0.000000 0.862959 H\n0.000000 0.000000 0.362959 H\n0.000000 0.000000 0.480226 O\n0.000000 0.000000 0.980226 O\n0.482695 0.517305 0.513378 O\n0.482695 0.965391 0.513378 O\n0.034609 0.517305 0.513378 O\n0.517305 0.482695 0.013378 O\n0.517305 0.034609 0.013378 O\n0.965391 0.482695 0.013378 O\n0.171156 0.828844 0.781286 O\n0.171156 0.342311 0.781286 O\n0.657689 0.828844 0.781286 O\n0.828844 0.171156 0.281286 O\n0.828844 0.657689 0.281286 O\n0.342311 0.171156 0.281286 O\n0.666667 0.333333 0.758717 O\n0.333333 0.666667 0.258717 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Al",
"H",
"O"
],
"chemical_system": "Al-H-O",
"density": 3.5094098099633113,
"density_atomic": 0.11211295678187791,
"volume": 249.74811835955396,
"volume_molar": 5.37149401180848,
"formula_full": "Al10 H2 O16",
"formula_reduced": "Al5HO8",
"formula_anonymous": "AB5C8",
"energy": -206.50788699,
"energy_per_atom": -7.375281678214286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -195.51588699,
"band_gap": 4.3283000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0061965,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:50.694000Z",
"spacegroup": 186
},
{
"id": "mp-1359741",
"created_at": "2022-09-04T14:40:59.957704Z",
"structure_string": "Al10 Fe6 O24\n1.0\n2.886610 5.004268 0.000000\n-2.886610 5.004268 0.000000\n0.000000 0.022101 14.090807\nAl Fe O\n10 6 24\ndirect\n0.335701 0.335701 0.163422 Al\n0.664299 0.664299 0.836578 Al\n0.335769 0.828442 0.163015 Al\n0.000000 0.500000 0.500000 Al\n0.664231 0.171558 0.836985 Al\n0.160163 0.160163 0.337857 Al\n0.839837 0.839837 0.662143 Al\n0.828442 0.335769 0.163015 Al\n0.500000 0.000000 0.500000 Al\n0.171558 0.664231 0.836985 Al\n0.829804 0.829804 0.293238 Fe\n0.495112 0.495112 0.621958 Fe\n0.166155 0.166155 0.953459 Fe\n0.833845 0.833845 0.046541 Fe\n0.504888 0.504888 0.378042 Fe\n0.170196 0.170196 0.706762 Fe\n0.017237 0.017237 0.247943 O\n0.681366 0.681366 0.579036 O\n0.338506 0.338506 0.901000 O\n0.661380 0.178006 0.098955 O\n0.343667 0.861808 0.414329 O\n0.978374 0.539770 0.753660 O\n0.500148 0.500148 0.238967 O\n0.178505 0.178505 0.575810 O\n0.833953 0.833953 0.905593 O\n0.178006 0.661380 0.098955 O\n0.861808 0.343667 0.414329 O\n0.539770 0.978374 0.753660 O\n0.166047 0.166047 0.094407 O\n0.821495 0.821495 0.424190 O\n0.499852 0.499852 0.761033 O\n0.460230 0.021626 0.246340 O\n0.138192 0.656333 0.585671 O\n0.821994 0.338620 0.901045 O\n0.661494 0.661494 0.099000 O\n0.318634 0.318634 0.420964 O\n0.982763 0.982763 0.752057 O\n0.021626 0.460230 0.246340 O\n0.656333 0.138192 0.585671 O\n0.338620 0.821994 0.901045 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.033612722982119,
"density_atomic": 0.09825744284712852,
"volume": 407.09384287796945,
"volume_molar": 6.128941060851138,
"formula_full": "Al10 Fe6 O24",
"formula_reduced": "Al5(FeO4)3",
"formula_anonymous": "A3B5C12",
"energy": -315.76484289,
"energy_per_atom": -7.89412107225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -285.74084289,
"band_gap": 2.0496,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.002037,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:24.556000Z",
"spacegroup": 12
},
{
"id": "mp-1251086",
"created_at": "2022-09-04T14:43:13.767122Z",
"structure_string": "Al10 Fe6 O24\n1.0\n2.889468 5.006139 0.000000\n-2.889468 5.006139 0.000000\n0.000000 0.027322 14.273833\nAl Fe O\n10 6 24\ndirect\n0.668942 0.668942 0.833165 Al\n0.001933 0.498091 0.497424 Al\n0.668552 0.158373 0.833331 Al\n0.838022 0.838022 0.659276 Al\n0.158373 0.668552 0.833331 Al\n0.827377 0.333956 0.167031 Al\n0.159145 0.159145 0.338355 Al\n0.498091 0.001933 0.497424 Al\n0.334890 0.334890 0.167388 Al\n0.333956 0.827377 0.167031 Al\n0.164599 0.164599 0.961662 Fe\n0.498738 0.498738 0.012195 Fe\n0.494445 0.494445 0.622446 Fe\n0.828541 0.828541 0.291993 Fe\n0.168766 0.168766 0.698827 Fe\n0.505220 0.505220 0.380325 Fe\n0.341664 0.341664 0.905451 O\n0.498238 0.498238 0.762391 O\n0.341693 0.811433 0.905133 O\n0.811433 0.341693 0.905133 O\n0.680243 0.680243 0.578010 O\n0.530746 0.980017 0.749811 O\n0.980017 0.530746 0.749811 O\n0.821015 0.821015 0.423133 O\n0.655963 0.136104 0.585274 O\n0.832590 0.832590 0.892535 O\n0.136104 0.655963 0.585274 O\n0.984565 0.984565 0.747740 O\n0.015689 0.015689 0.248955 O\n0.865770 0.340044 0.414555 O\n0.340044 0.865770 0.414555 O\n0.164799 0.164799 0.096509 O\n0.020812 0.458063 0.247292 O\n0.177181 0.177181 0.571028 O\n0.458063 0.020812 0.247292 O\n0.319028 0.319028 0.420895 O\n0.198203 0.648979 0.098746 O\n0.648979 0.198203 0.098746 O\n0.498775 0.498775 0.246177 O\n0.649565 0.649565 0.098409 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 3.9764665356791653,
"density_atomic": 0.0968653810359242,
"volume": 412.9442280845962,
"volume_molar": 6.21702066888746,
"formula_full": "Al10 Fe6 O24",
"formula_reduced": "Al5(FeO4)3",
"formula_anonymous": "A3B5C12",
"energy": -314.80673163,
"energy_per_atom": -7.87016829075,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.78273163,
"band_gap": 1.1491999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 30.0028967,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.349000Z",
"spacegroup": 8
},
{
"id": "mp-1356833",
"created_at": "2022-09-04T14:39:19.628970Z",
"structure_string": "Al10 Fe6 O24\n1.0\n2.890315 4.986009 0.000000\n-2.890315 4.986009 0.000000\n0.000000 0.042483 13.880146\nAl Fe O\n10 6 24\ndirect\n0.004204 0.004204 0.620443 Al\n0.672745 0.672745 0.294969 Al\n0.329682 0.329682 0.953041 Al\n0.658664 0.658664 0.657368 Al\n0.341336 0.341336 0.342632 Al\n0.167886 0.167886 0.164137 Al\n0.832114 0.832114 0.835863 Al\n0.995796 0.995796 0.379557 Al\n0.670318 0.670318 0.046959 Al\n0.327255 0.327255 0.705031 Al\n0.000000 0.500000 0.500000 Fe\n0.676454 0.168458 0.161214 Fe\n0.323546 0.831542 0.838786 Fe\n0.500000 0.000000 0.500000 Fe\n0.168458 0.676454 0.161214 Fe\n0.831542 0.323546 0.838786 Fe\n0.827070 0.827070 0.584071 O\n0.494809 0.494809 0.255495 O\n0.164375 0.164375 0.909884 O\n0.677904 0.677904 0.421993 O\n0.329652 0.329652 0.084466 O\n0.990149 0.990149 0.753805 O\n0.846710 0.347765 0.588495 O\n0.481166 0.025964 0.249654 O\n0.154234 0.658698 0.905936 O\n0.347765 0.846710 0.588495 O\n0.025964 0.481166 0.249654 O\n0.658698 0.154234 0.905936 O\n0.652235 0.153290 0.411505 O\n0.341302 0.845766 0.094064 O\n0.974036 0.518834 0.750346 O\n0.153290 0.652235 0.411505 O\n0.845766 0.341302 0.094064 O\n0.518834 0.974036 0.750346 O\n0.322096 0.322096 0.578007 O\n0.009851 0.009851 0.246195 O\n0.670348 0.670348 0.915534 O\n0.172930 0.172930 0.415929 O\n0.835625 0.835625 0.090116 O\n0.505191 0.505191 0.744505 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Fe",
"O"
],
"chemical_system": "Al-Fe-O",
"density": 4.104558664983901,
"density_atomic": 0.09998566201942476,
"volume": 400.05736014658765,
"volume_molar": 6.023004337191914,
"formula_full": "Al10 Fe6 O24",
"formula_reduced": "Al5(FeO4)3",
"formula_anonymous": "A3B5C12",
"energy": -314.29493683,
"energy_per_atom": -7.857373420749999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -284.27093683,
"band_gap": 0.9984000000000002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 30.0014364,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:31.863000Z",
"spacegroup": 12
},
{
"id": "mp-555026",
"created_at": "2022-09-04T14:48:03.638113Z",
"structure_string": "Al10 F30\n1.0\n11.630124 0.000000 0.000000\n0.000000 11.630124 0.000000\n0.000000 0.000000 3.640730\nAl F\n10 30\ndirect\n0.424353 0.707993 0.000000 Al\n0.707993 0.575647 0.000000 Al\n0.207993 0.924353 0.000000 Al\n0.292007 0.424353 0.000000 Al\n0.792007 0.075647 0.000000 Al\n0.924353 0.792007 0.000000 Al\n0.075647 0.207993 0.000000 Al\n0.575647 0.292007 0.000000 Al\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.000000 Al\n0.000047 0.344558 0.000000 F\n0.358772 0.567419 0.000000 F\n0.923290 0.792106 0.500000 F\n0.715169 0.215169 0.000000 F\n0.292106 0.423290 0.500000 F\n0.067419 0.858772 0.000000 F\n0.432581 0.358772 0.000000 F\n0.284831 0.784831 0.000000 F\n0.784831 0.715169 0.000000 F\n0.844558 0.500047 0.000000 F\n0.707894 0.576710 0.500000 F\n0.076710 0.207894 0.500000 F\n0.567419 0.641228 0.000000 F\n0.155442 0.499953 0.000000 F\n0.641228 0.432581 0.000000 F\n0.499953 0.844558 0.000000 F\n0.576710 0.292106 0.500000 F\n0.141228 0.067419 0.000000 F\n0.932581 0.141228 0.000000 F\n0.423290 0.707894 0.500000 F\n0.500000 0.000000 0.500000 F\n0.655442 0.000047 0.000000 F\n0.500047 0.155442 0.000000 F\n0.792106 0.076710 0.500000 F\n0.858772 0.932581 0.000000 F\n0.344558 0.999953 0.000000 F\n0.207894 0.923290 0.500000 F\n0.999953 0.655442 0.000000 F\n0.215169 0.284831 0.000000 F\n0.000000 0.500000 0.500000 F\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"F"
],
"chemical_system": "Al-F",
"density": 2.8317244343529766,
"density_atomic": 0.08122745168690955,
"volume": 492.44435433207514,
"volume_molar": 7.413923045637681,
"formula_full": "Al10 F30",
"formula_reduced": "AlF3",
"formula_anonymous": "AB3",
"energy": -249.41215066,
"energy_per_atom": -6.2353037665,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.55215066,
"band_gap": 7.4176,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:23.753000Z",
"spacegroup": 127
},
{
"id": "mp-1248380",
"created_at": "2022-09-04T14:39:19.272904Z",
"structure_string": "Al10 Cu6 O24\n1.0\n2.882823 5.026362 0.000000\n-2.882823 5.026362 0.000000\n0.000000 0.085645 14.164886\nAl Cu O\n10 6 24\ndirect\n0.334301 0.334301 0.835766 Al\n0.665699 0.665699 0.164234 Al\n0.163681 0.163681 0.665925 Al\n0.836319 0.836319 0.334075 Al\n0.831202 0.334832 0.836153 Al\n0.500000 0.000000 0.500000 Al\n0.168798 0.665168 0.163847 Al\n0.334832 0.831202 0.836153 Al\n0.000000 0.500000 0.500000 Al\n0.665168 0.168798 0.163847 Al\n0.832637 0.832637 0.956947 Cu\n0.501533 0.501533 0.620208 Cu\n0.164551 0.164551 0.294068 Cu\n0.835449 0.835449 0.705932 Cu\n0.498467 0.498467 0.379792 Cu\n0.167363 0.167363 0.043053 Cu\n0.021029 0.460306 0.754717 O\n0.657870 0.135167 0.414399 O\n0.341152 0.818567 0.098112 O\n0.181433 0.658848 0.901888 O\n0.864833 0.342130 0.585601 O\n0.539694 0.978971 0.245283 O\n0.659188 0.659188 0.902183 O\n0.316109 0.316109 0.579488 O\n0.980108 0.980108 0.245373 O\n0.500161 0.500161 0.763385 O\n0.181917 0.181917 0.426714 O\n0.833642 0.833642 0.095298 O\n0.019892 0.019892 0.754627 O\n0.683891 0.683891 0.420512 O\n0.340812 0.340812 0.097817 O\n0.166358 0.166358 0.904702 O\n0.818083 0.818083 0.573286 O\n0.499839 0.499839 0.236615 O\n0.658848 0.181433 0.901888 O\n0.342130 0.864833 0.585601 O\n0.978971 0.539694 0.245283 O\n0.460306 0.021029 0.754717 O\n0.135167 0.657870 0.414399 O\n0.818567 0.341152 0.098112 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.187038256301395,
"density_atomic": 0.09744177137241732,
"volume": 410.5015686457721,
"volume_molar": 6.1802455714641065,
"formula_full": "Al10 Cu6 O24",
"formula_reduced": "Al5(CuO4)3",
"formula_anonymous": "A3B5C12",
"energy": -273.12738668,
"energy_per_atom": -6.8281846669999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -256.63938668,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9982844,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.197000Z",
"spacegroup": 12
},
{
"id": "mp-1362276",
"created_at": "2022-09-04T14:46:16.354415Z",
"structure_string": "Al10 Cu6 O24\n1.0\n2.883615 4.986929 0.000000\n-2.883615 4.986929 0.000000\n0.000000 0.064033 14.149193\nAl Cu O\n10 6 24\ndirect\n0.332490 0.332490 0.832001 Al\n0.332531 0.835778 0.830966 Al\n0.997955 0.997955 0.500864 Al\n0.835778 0.332531 0.830966 Al\n0.829465 0.829465 0.331351 Al\n0.998011 0.505274 0.501280 Al\n0.505274 0.998011 0.501280 Al\n0.667196 0.167143 0.164984 Al\n0.167143 0.667196 0.164984 Al\n0.162464 0.162464 0.042789 Al\n0.831317 0.831317 0.962945 Cu\n0.504186 0.504186 0.999694 Cu\n0.500276 0.500276 0.627340 Cu\n0.168349 0.168349 0.288196 Cu\n0.166853 0.166853 0.669852 Cu\n0.502006 0.502006 0.367465 Cu\n0.656384 0.656384 0.905671 O\n0.500302 0.500302 0.765352 O\n0.652521 0.197656 0.909063 O\n0.197656 0.652521 0.909063 O\n0.318039 0.318039 0.576676 O\n0.458666 0.021767 0.759008 O\n0.168408 0.168408 0.914641 O\n0.167115 0.167115 0.431792 O\n0.317575 0.864846 0.576692 O\n0.021767 0.458666 0.759008 O\n0.864846 0.317575 0.576692 O\n0.020442 0.020442 0.759354 O\n0.132723 0.684875 0.420474 O\n0.982946 0.982946 0.246343 O\n0.833687 0.833687 0.562753 O\n0.684875 0.132723 0.420474 O\n0.845386 0.845386 0.094324 O\n0.006986 0.531824 0.252103 O\n0.531824 0.006986 0.252103 O\n0.682601 0.682601 0.421081 O\n0.820563 0.314568 0.082770 O\n0.483139 0.483139 0.236654 O\n0.314568 0.820563 0.082770 O\n0.334510 0.334510 0.088893 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 4.223666535429766,
"density_atomic": 0.09829419358165326,
"volume": 406.94163655528536,
"volume_molar": 6.126649541101725,
"formula_full": "Al10 Cu6 O24",
"formula_reduced": "Al5(CuO4)3",
"formula_anonymous": "A3B5C12",
"energy": -274.12078134,
"energy_per_atom": -6.8530195335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -257.63278134,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9005969,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.179000Z",
"spacegroup": 8
},
{
"id": "mp-1358345",
"created_at": "2022-09-04T14:48:25.782270Z",
"structure_string": "Al10 Cu6 O21\n1.0\n2.924960 5.244430 0.000000\n-2.924960 5.244430 0.000000\n0.000000 1.248332 14.299122\nAl Cu O\n10 6 21\ndirect\n0.040577 0.040577 0.614436 Al\n0.330137 0.330137 0.289109 Al\n0.339977 0.825475 0.798862 Al\n0.653083 0.158072 0.466796 Al\n0.998918 0.497132 0.117319 Al\n0.829183 0.829183 0.801356 Al\n0.495988 0.495988 0.108440 Al\n0.825475 0.339977 0.798862 Al\n0.158072 0.653083 0.466796 Al\n0.497132 0.998918 0.117319 Al\n0.320137 0.320137 0.944371 Cu\n0.636818 0.636818 0.502293 Cu\n0.098161 0.098161 0.323852 Cu\n0.984808 0.984808 0.989727 Cu\n0.341285 0.341285 0.677944 Cu\n0.636881 0.636881 0.315351 Cu\n0.003726 0.003726 0.747952 O\n0.338275 0.338275 0.413732 O\n0.665490 0.665490 0.091698 O\n0.820402 0.300651 0.919634 O\n0.209376 0.708337 0.580220 O\n0.457454 0.004647 0.244915 O\n0.505597 0.991657 0.763271 O\n0.804622 0.318421 0.402541 O\n0.160826 0.664565 0.081011 O\n0.502121 0.502121 0.757894 O\n0.820427 0.820427 0.444859 O\n0.191204 0.191204 0.064892 O\n0.991657 0.505597 0.763271 O\n0.318421 0.804622 0.402541 O\n0.664565 0.160827 0.081011 O\n0.300651 0.820402 0.919634 O\n0.708337 0.209376 0.580220 O\n0.004647 0.457454 0.244915 O\n0.832987 0.832987 0.922153 O\n0.206494 0.206494 0.595922 O\n0.479841 0.479841 0.231765 O\n",
"nsites": 37,
"nelements": 3,
"elements": [
"Al",
"Cu",
"O"
],
"chemical_system": "Al-Cu-O",
"density": 3.7363136295424786,
"density_atomic": 0.08434204607759851,
"volume": 438.6898554246398,
"volume_molar": 7.140140700949272,
"formula_full": "Al10 Cu6 O21",
"formula_reduced": "Al10(Cu2O7)3",
"formula_anonymous": "A6B10C21",
"energy": -250.96788048,
"energy_per_atom": -6.782915688648648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -236.54088048,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.1681888,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:36.107000Z",
"spacegroup": 8
},
{
"id": "mp-1354911",
"created_at": "2022-09-04T14:46:54.781643Z",
"structure_string": "Al10 Co6 O24\n1.0\n2.868506 4.959711 0.000000\n-2.868506 4.959711 0.000000\n0.000000 0.055003 14.006216\nAl Co O\n10 6 24\ndirect\n0.826273 0.340589 0.795225 Al\n0.828874 0.828874 0.794513 Al\n0.340589 0.826273 0.795225 Al\n0.170016 0.663321 0.459498 Al\n0.005400 0.005400 0.623678 Al\n0.663321 0.170016 0.459498 Al\n0.498122 0.005160 0.119873 Al\n0.327940 0.327940 0.293509 Al\n0.497633 0.497633 0.120388 Al\n0.005160 0.498122 0.119873 Al\n0.001238 0.001238 0.996207 Co\n0.336935 0.336935 0.665667 Co\n0.666921 0.666921 0.950979 Co\n0.658625 0.658625 0.577396 Co\n0.674853 0.674853 0.335890 Co\n0.995268 0.995268 0.256522 Co\n0.957414 0.519442 0.867365 O\n0.665928 0.665928 0.714219 O\n0.519461 0.519461 0.868111 O\n0.519442 0.957414 0.867365 O\n0.147362 0.699948 0.714342 O\n0.307055 0.823913 0.545017 O\n0.149883 0.149883 0.712761 O\n0.989421 0.989421 0.384356 O\n0.849252 0.849252 0.537606 O\n0.999180 0.999180 0.863029 O\n0.823913 0.307055 0.545017 O\n0.699948 0.147362 0.714342 O\n0.639723 0.182302 0.204398 O\n0.510494 0.022684 0.371216 O\n0.483070 0.483070 0.378643 O\n0.333262 0.333262 0.060821 O\n0.344339 0.344339 0.535418 O\n0.180259 0.180259 0.206504 O\n0.182302 0.639723 0.204398 O\n0.022684 0.510494 0.371216 O\n0.821859 0.357984 0.046626 O\n0.821153 0.821153 0.046405 O\n0.667201 0.667201 0.193296 O\n0.357984 0.821859 0.046626 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.197475425699536,
"density_atomic": 0.1003684095476316,
"volume": 398.5317709056383,
"volume_molar": 6.000036054314566,
"formula_full": "Al10 Co6 O24",
"formula_reduced": "Al5(CoO4)3",
"formula_anonymous": "A3B5C12",
"energy": -300.22906059,
"energy_per_atom": -7.50572651475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.91306059,
"band_gap": 0.0190000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9994836,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:48.236000Z",
"spacegroup": 8
},
{
"id": "mp-1252778",
"created_at": "2022-09-04T14:41:58.246935Z",
"structure_string": "Al10 Co6 O24\n1.0\n2.871557 4.986393 0.000000\n-2.871557 4.986393 0.000000\n0.000000 0.187074 13.988711\nAl Co O\n10 6 24\ndirect\n0.338795 0.338795 0.164876 Al\n0.661205 0.661205 0.835124 Al\n0.165421 0.670825 0.337530 Al\n0.500000 0.000000 0.000000 Al\n0.834579 0.329175 0.662470 Al\n0.670825 0.165421 0.337530 Al\n0.000000 0.500000 0.000000 Al\n0.329175 0.834579 0.662470 Al\n0.163224 0.163224 0.336392 Al\n0.836776 0.836776 0.663608 Al\n0.333578 0.333578 0.545222 Co\n0.671540 0.671540 0.207343 Co\n0.009533 0.009533 0.880472 Co\n0.666422 0.666422 0.454778 Co\n0.990467 0.990467 0.119528 Co\n0.328460 0.328460 0.792657 Co\n0.999764 0.999764 0.260877 O\n0.322668 0.322668 0.922521 O\n0.668387 0.668387 0.594136 O\n0.482812 0.482812 0.252128 O\n0.816505 0.816505 0.921415 O\n0.162257 0.162257 0.597006 O\n0.325424 0.834565 0.401583 O\n0.640102 0.159757 0.085518 O\n0.962405 0.519814 0.746205 O\n0.834565 0.325424 0.401583 O\n0.159757 0.640102 0.085518 O\n0.519814 0.962405 0.746205 O\n0.480186 0.037595 0.253795 O\n0.840243 0.359898 0.914482 O\n0.165435 0.674576 0.598417 O\n0.037595 0.480186 0.253795 O\n0.359898 0.840243 0.914482 O\n0.674576 0.165435 0.598417 O\n0.837743 0.837743 0.402994 O\n0.183495 0.183495 0.078585 O\n0.517188 0.517188 0.747872 O\n0.331613 0.331613 0.405864 O\n0.677332 0.677332 0.077479 O\n0.000236 0.000236 0.739123 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
"Al",
"Co",
"O"
],
"chemical_system": "Al-Co-O",
"density": 4.1757979045755595,
"density_atomic": 0.09985006504349765,
"volume": 400.6006403959258,
"volume_molar": 6.031183612526018,
"formula_full": "Al10 Co6 O24",
"formula_reduced": "Al5(CoO4)3",
"formula_anonymous": "A3B5C12",
"energy": -300.28561614999995,
"energy_per_atom": -7.5071404037499985,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -273.96961615,
"band_gap": 0.3208000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0000006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.092000Z",
"spacegroup": 12
}
]
}