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=108",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=106",
"results": [
{
"id": "mp-1522114",
"created_at": "2022-09-04T14:47:07.456439Z",
"structure_string": "Sr1 Ca1 Zr1 Cr1 O6\n1.0\n0.000000 -4.009610 -4.009610\n4.009610 0.000000 -4.009610\n4.009610 -4.009610 0.000000\nSr Ca Zr Cr O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Sr\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.759205 0.240795 0.240795 O\n0.240795 0.759205 0.759205 O\n0.759205 0.240795 0.759205 O\n0.240795 0.759205 0.240795 O\n0.759205 0.759205 0.240795 O\n0.240795 0.240795 0.759205 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Zr",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-O-Sr-Zr",
"density": 4.725824389527123,
"density_atomic": 0.07756460889555584,
"volume": 128.9247782254074,
"volume_molar": 7.764031619251864,
"formula_full": "Sr1 Ca1 Zr1 Cr1 O6",
"formula_reduced": "SrCaZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -81.97683498,
"energy_per_atom": -8.197683498,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -75.85583498,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0000004,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.227000Z",
"spacegroup": 216
},
{
"id": "mp-1518035",
"created_at": "2022-09-04T14:45:22.893324Z",
"structure_string": "Ba4 Sr4 Gd4 Bi4 O24\n1.0\n8.668279 0.000000 0.000000\n0.000000 8.675814 0.000000\n0.000000 0.000000 8.684530\nBa Sr Gd Bi O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.500000 -0.000000 -0.000000 Ba\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.000000 0.000000 0.500000 Sr\n0.250000 0.250000 0.250000 Gd\n0.750000 0.750000 0.250000 Gd\n0.750000 0.250000 0.750000 Gd\n0.250000 0.750000 0.750000 Gd\n0.750000 0.750000 0.750000 Bi\n0.250000 0.250000 0.750000 Bi\n0.250000 0.750000 0.250000 Bi\n0.750000 0.250000 0.250000 Bi\n0.991691 0.214259 0.288723 O\n0.008309 0.785741 0.288723 O\n0.008309 0.214259 0.711277 O\n0.991691 0.785741 0.711277 O\n0.277382 0.992628 0.220316 O\n0.277382 0.007372 0.779684 O\n0.722618 0.007372 0.220316 O\n0.722618 0.992628 0.779684 O\n0.207975 0.281351 0.991701 O\n0.792025 0.281351 0.008299 O\n0.207975 0.718649 0.008299 O\n0.792025 0.718649 0.991701 O\n0.508309 0.285741 0.211277 O\n0.491691 0.714259 0.211277 O\n0.491691 0.285741 0.788723 O\n0.508309 0.714259 0.788723 O\n0.222618 0.507372 0.279684 O\n0.222618 0.492628 0.720316 O\n0.777382 0.492628 0.279684 O\n0.777382 0.507372 0.720316 O\n0.292025 0.218649 0.508299 O\n0.707975 0.218649 0.491701 O\n0.292025 0.781351 0.491701 O\n0.707975 0.781351 0.508299 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Gd",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Gd-O-Sr",
"density": 6.9885366633638215,
"density_atomic": 0.061244988542551636,
"volume": 653.1146621442978,
"volume_molar": 9.83287106963201,
"formula_full": "Ba4 Sr4 Gd4 Bi4 O24",
"formula_reduced": "BaSrGdBiO6",
"formula_anonymous": "ABCDE6",
"energy": -316.83134461,
"energy_per_atom": -7.9207836152499995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -300.34334461,
"band_gap": 1.6166,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000015,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:06.336000Z",
"spacegroup": 48
},
{
"id": "mp-1522593",
"created_at": "2022-09-04T14:47:07.605222Z",
"structure_string": "Ba1 Ca1 La1 Sb1 O6\n1.0\n0.000000 -4.332950 -4.332950\n4.332950 -0.000000 -4.332950\n4.332950 -4.332950 0.000000\nBa Ca La Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.500000 Sb\n0.731243 0.268757 0.268757 O\n0.268757 0.731243 0.731243 O\n0.731243 0.268757 0.731243 O\n0.268757 0.731243 0.268757 O\n0.731243 0.731243 0.268757 O\n0.268757 0.268757 0.731243 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"La",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-La-O-Sb",
"density": 5.450843426302318,
"density_atomic": 0.061463738399008205,
"volume": 162.69755567229478,
"volume_molar": 9.797875815664957,
"formula_full": "Ba1 Ca1 La1 Sb1 O6",
"formula_reduced": "BaCaLaSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.74639695,
"energy_per_atom": -7.174639695000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.62439695,
"band_gap": 3.2198,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.913000Z",
"spacegroup": 216
},
{
"id": "mp-697828",
"created_at": "2022-09-04T14:43:16.082490Z",
"structure_string": "Na8 La8 Co8 W8 O48\n1.0\n11.843093 0.000000 0.000000\n0.000000 7.285475 0.000000\n0.000000 0.550950 14.399906\nNa La Co W O\n8 8 8 8 48\ndirect\n0.000000 0.501519 0.319403 Na\n0.000000 0.059120 0.796527 Na\n0.254323 0.946526 0.707373 Na\n0.275310 0.975166 0.203609 Na\n0.500000 0.039198 0.296266 Na\n0.500000 0.054785 0.795470 Na\n0.724690 0.975166 0.203609 Na\n0.745677 0.946526 0.707373 Na\n0.000000 0.024126 0.297372 La\n0.000000 0.513343 0.818390 La\n0.232021 0.511941 0.196407 La\n0.250370 0.489195 0.681155 La\n0.500000 0.491575 0.310929 La\n0.500000 0.510412 0.817456 La\n0.767979 0.511941 0.196407 La\n0.749630 0.489195 0.681155 La\n0.000000 0.753469 0.129935 Co\n0.000000 0.741075 0.625574 Co\n0.249989 0.244470 0.372076 Co\n0.251422 0.261993 0.875756 Co\n0.500000 0.744927 0.126823 Co\n0.500000 0.739023 0.621807 Co\n0.750011 0.244470 0.372076 Co\n0.748578 0.261993 0.875756 Co\n0.000000 0.258060 0.053274 W\n0.000000 0.225980 0.555450 W\n0.250812 0.752919 0.442022 W\n0.250202 0.768254 0.946712 W\n0.500000 0.237222 0.053758 W\n0.500000 0.229068 0.554068 W\n0.749188 0.752919 0.442022 W\n0.749798 0.768254 0.946712 W\n0.874743 0.754378 0.513958 O\n0.874185 0.744402 0.020338 O\n0.872331 0.260919 0.273264 O\n0.867376 0.301681 0.777962 O\n0.000000 0.044743 0.123764 O\n0.000000 0.461404 0.122807 O\n0.000000 0.029711 0.637949 O\n0.000000 0.440910 0.615954 O\n0.127669 0.260919 0.273264 O\n0.132624 0.301681 0.777962 O\n0.125257 0.754378 0.513958 O\n0.125815 0.744402 0.020338 O\n0.123639 0.268831 0.979846 O\n0.124360 0.219010 0.482507 O\n0.119759 0.700962 0.723809 O\n0.116798 0.757935 0.232120 O\n0.250308 0.538499 0.380250 O\n0.254393 0.958931 0.367047 O\n0.261104 0.561405 0.880725 O\n0.241744 0.970571 0.868503 O\n0.381144 0.702159 0.228544 O\n0.383650 0.702001 0.721947 O\n0.377270 0.238380 0.979407 O\n0.375252 0.235875 0.480519 O\n0.373145 0.748162 0.517753 O\n0.374793 0.774190 0.019178 O\n0.363741 0.287175 0.266167 O\n0.367506 0.294869 0.775779 O\n0.500000 0.035005 0.133957 O\n0.500000 0.455499 0.110978 O\n0.500000 0.030187 0.634295 O\n0.500000 0.438041 0.618331 O\n0.636259 0.287175 0.266167 O\n0.632494 0.294869 0.775779 O\n0.626855 0.748162 0.517753 O\n0.625207 0.774190 0.019178 O\n0.622730 0.238380 0.979407 O\n0.624748 0.235875 0.480519 O\n0.618856 0.702159 0.228544 O\n0.616350 0.702001 0.721947 O\n0.749692 0.538499 0.380250 O\n0.745607 0.958931 0.367047 O\n0.738896 0.561405 0.880725 O\n0.758256 0.970571 0.868503 O\n0.883202 0.757935 0.232120 O\n0.880241 0.700962 0.723809 O\n0.876361 0.268831 0.979846 O\n0.875640 0.219010 0.482507 O\n",
"nsites": 80,
"nelements": 5,
"elements": [
"Na",
"La",
"Co",
"W",
"O"
],
"chemical_system": "Co-La-Na-O-W",
"density": 5.353077166023302,
"density_atomic": 0.06438835323921688,
"volume": 1242.4607242676702,
"volume_molar": 9.352841712889322,
"formula_full": "Na8 La8 Co8 W8 O48",
"formula_reduced": "NaLaCoWO6",
"formula_anonymous": "ABCDE6",
"energy": -630.10504264,
"energy_per_atom": -7.876313033,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -548.52104264,
"band_gap": 2.2846999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 23.9998726,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.026000Z",
"spacegroup": 6
},
{
"id": "mp-1519625",
"created_at": "2022-09-04T14:45:01.412228Z",
"structure_string": "Ba1 Na1 Ce1 Bi1 O6\n1.0\n0.000000 -4.346051 -4.346051\n4.346051 0.000000 -4.346051\n4.346051 -4.346051 0.000000\nBa Na Ce Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Ce\n0.000000 0.000000 0.000000 Bi\n0.754818 0.245182 0.245182 O\n0.245182 0.754818 0.754818 O\n0.754818 0.245182 0.754818 O\n0.245182 0.754818 0.245182 O\n0.754818 0.754818 0.245182 O\n0.245182 0.245182 0.754818 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Na",
"Ce",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ce-Na-O",
"density": 6.123277307359187,
"density_atomic": 0.060909572199245206,
"volume": 164.17780718091993,
"volume_molar": 9.887018645116385,
"formula_full": "Ba1 Na1 Ce1 Bi1 O6",
"formula_reduced": "BaNaCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.38577832,
"energy_per_atom": -6.838577832,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.26377832,
"band_gap": 1.6438,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:49.194000Z",
"spacegroup": 216
},
{
"id": "mp-1516294",
"created_at": "2022-09-04T14:41:46.357039Z",
"structure_string": "Ba1 Sr1 Zr1 Sn1 O6\n1.0\n-0.000000 -4.186562 -4.186562\n4.186562 0.000000 -4.186562\n4.186562 -4.186562 -0.000000\nBa Sr Zr Sn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 -0.000000 Sn\n0.751482 0.248518 0.248518 O\n0.248518 0.751482 0.751482 O\n0.751482 0.248518 0.751482 O\n0.248518 0.751482 0.248518 O\n0.751482 0.751482 0.248518 O\n0.248518 0.248518 0.751482 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Zr",
"Sn",
"O"
],
"chemical_system": "Ba-O-Sn-Sr-Zr",
"density": 6.006766605090324,
"density_atomic": 0.06813926157116895,
"volume": 146.75826783880493,
"volume_molar": 8.837989466190642,
"formula_full": "Ba1 Sr1 Zr1 Sn1 O6",
"formula_reduced": "BaSrZrSnO6",
"formula_anonymous": "ABCDE6",
"energy": -77.13876204,
"energy_per_atom": -7.713876204,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -73.01676204,
"band_gap": 3.9199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:25.790000Z",
"spacegroup": 216
},
{
"id": "mp-1043825",
"created_at": "2022-09-04T14:43:16.205538Z",
"structure_string": "Ca4 La4 Ti4 Fe4 O24\n1.0\n5.574034 -0.000007 -0.000001\n-0.000008 5.512288 7.809224\n0.000006 -5.516001 7.812688\nCa La Ti Fe O\n4 4 4 4 24\ndirect\n0.540891 0.380775 0.869261 Ca\n0.540905 0.880772 0.369271 Ca\n0.959108 0.380772 0.369269 Ca\n0.959108 0.880759 0.869265 Ca\n0.032168 0.620735 0.628502 La\n0.032186 0.120739 0.128513 La\n0.467817 0.620729 0.128516 La\n0.467814 0.120744 0.628516 La\n0.500660 0.249206 0.249260 Ti\n0.500653 0.749206 0.749263 Ti\n0.999341 0.749209 0.249257 Ti\n0.999339 0.249203 0.749265 Ti\n0.499956 0.999978 0.000341 Fe\n0.000045 0.999978 0.500339 Fe\n0.499958 0.499979 0.500340 Fe\n0.000040 0.499979 0.000335 Fe\n0.017541 0.669550 0.084770 O\n0.017542 0.169552 0.584767 O\n0.482465 0.169553 0.084766 O\n0.482463 0.669549 0.584769 O\n0.210223 0.587229 0.369223 O\n0.210219 0.087228 0.869221 O\n0.289774 0.587231 0.869221 O\n0.289782 0.087230 0.369220 O\n0.218888 0.377657 0.167811 O\n0.218885 0.877656 0.667809 O\n0.281111 0.377658 0.667807 O\n0.281113 0.877657 0.167811 O\n0.521103 0.833969 0.912393 O\n0.521105 0.333972 0.412391 O\n0.978897 0.333970 0.912391 O\n0.978898 0.833971 0.412389 O\n0.715429 0.409693 0.132465 O\n0.715425 0.909695 0.632464 O\n0.784571 0.409691 0.632462 O\n0.784574 0.909692 0.132465 O\n0.720582 0.621205 0.335970 O\n0.720578 0.121208 0.835967 O\n0.779420 0.621207 0.835969 O\n0.779425 0.121207 0.335968 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Ti",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-O-Ti",
"density": 5.238574920884318,
"density_atomic": 0.08330634498774253,
"volume": 480.15550323190257,
"volume_molar": 7.22891006787788,
"formula_full": "Ca4 La4 Ti4 Fe4 O24",
"formula_reduced": "CaLaTiFeO6",
"formula_anonymous": "ABCDE6",
"energy": -340.00189142,
"energy_per_atom": -8.500047285499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.48989142,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:07.303000Z",
"spacegroup": 7
},
{
"id": "mp-1521131",
"created_at": "2022-09-04T14:45:25.637009Z",
"structure_string": "Ba4 Ca4 Gd4 Sb4 O24\n1.0\n8.421036 0.000000 0.000000\n0.000000 8.405128 0.000000\n0.000000 0.000000 8.418932\nBa Ca Gd Sb O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.000000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n0.750000 0.750000 0.750000 Gd\n0.250000 0.250000 0.750000 Gd\n0.250000 0.750000 0.250000 Gd\n0.750000 0.250000 0.250000 Gd\n0.250000 0.250000 0.250000 Sb\n0.750000 0.750000 0.250000 Sb\n0.750000 0.250000 0.750000 Sb\n0.250000 0.750000 0.750000 Sb\n0.016823 0.195482 0.280909 O\n0.983177 0.804518 0.280909 O\n0.983177 0.195482 0.719091 O\n0.016823 0.804518 0.719091 O\n0.301802 0.016939 0.212722 O\n0.301802 0.983061 0.787278 O\n0.698198 0.983061 0.212722 O\n0.698198 0.016939 0.787278 O\n0.223874 0.275356 0.014553 O\n0.776126 0.275356 0.985447 O\n0.223874 0.724644 0.985447 O\n0.776126 0.724644 0.014553 O\n0.483177 0.304518 0.219091 O\n0.516823 0.695482 0.219091 O\n0.516823 0.304518 0.780909 O\n0.483177 0.695482 0.780909 O\n0.198198 0.483061 0.287278 O\n0.198198 0.516939 0.712722 O\n0.801802 0.516939 0.287278 O\n0.801802 0.483061 0.712722 O\n0.276126 0.224644 0.485447 O\n0.723874 0.224644 0.514553 O\n0.276126 0.775356 0.514553 O\n0.723874 0.775356 0.485447 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Gd",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-Gd-O-Sb",
"density": 6.15750628694764,
"density_atomic": 0.06712636560975782,
"volume": 595.8910427616746,
"volume_molar": 8.971349342834959,
"formula_full": "Ba4 Ca4 Gd4 Sb4 O24",
"formula_reduced": "BaCaGdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -328.22646395999993,
"energy_per_atom": -8.205661598999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -311.73846396,
"band_gap": 3.3444000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 28.0000018,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:59.361000Z",
"spacegroup": 48
},
{
"id": "mp-1227224",
"created_at": "2022-09-04T14:42:49.100978Z",
"structure_string": "Ca4 La4 Nb4 Co4 O24\n1.0\n5.567872 -0.001072 -0.008902\n-0.003143 11.489772 0.001377\n-0.032635 0.000373 7.982530\nCa La Nb Co O\n4 4 4 4 24\ndirect\n0.485442 0.277334 0.252520 Ca\n0.485542 0.777326 0.252520 Ca\n0.985322 0.472719 0.752632 Ca\n0.985398 0.972755 0.752664 Ca\n0.511841 0.223936 0.747488 La\n0.512298 0.723806 0.747385 La\n0.011898 0.026076 0.247472 La\n0.011891 0.526016 0.247515 La\n0.999813 0.252573 0.498545 Nb\n0.000343 0.752644 0.498495 Nb\n0.499753 0.497382 0.998431 Nb\n0.499747 0.997438 0.998531 Nb\n0.000609 0.749583 0.000241 Co\n0.500806 0.500416 0.500112 Co\n0.000549 0.249555 0.000194 Co\n0.501034 0.000503 0.500203 Co\n0.292942 0.153435 0.452882 O\n0.293370 0.653427 0.452673 O\n0.793458 0.096474 0.952636 O\n0.793222 0.596230 0.952548 O\n0.709103 0.350799 0.547010 O\n0.709716 0.850841 0.547091 O\n0.208412 0.399387 0.047019 O\n0.208812 0.899482 0.047214 O\n0.196965 0.394759 0.446740 O\n0.197354 0.894716 0.446714 O\n0.696085 0.354942 0.947160 O\n0.696245 0.855081 0.947001 O\n0.808442 0.107236 0.554731 O\n0.808720 0.607111 0.554467 O\n0.309011 0.143065 0.054528 O\n0.308820 0.642881 0.054347 O\n0.593362 0.482093 0.243248 O\n0.593789 0.982081 0.243106 O\n0.093378 0.268049 0.743318 O\n0.093684 0.767892 0.743327 O\n0.400514 0.015278 0.756917 O\n0.400731 0.515063 0.756721 O\n0.900682 0.234846 0.256841 O\n0.900896 0.734770 0.256812 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ca",
"La",
"Nb",
"Co",
"O"
],
"chemical_system": "Ca-Co-La-Nb-O",
"density": 5.55155870607807,
"density_atomic": 0.07832883053619799,
"volume": 510.66765233415373,
"volume_molar": 7.688281209837541,
"formula_full": "Ca4 La4 Nb4 Co4 O24",
"formula_reduced": "CaLaNbCoO6",
"formula_anonymous": "ABCDE6",
"energy": -337.59410778000006,
"energy_per_atom": -8.4398526945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -314.55410778,
"band_gap": 0.7432999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.27e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.725000Z",
"spacegroup": 7
},
{
"id": "mp-1521103",
"created_at": "2022-09-04T14:45:26.457407Z",
"structure_string": "Ba4 Pr4 Eu4 Nb4 O24\n1.0\n8.673726 0.000000 0.000000\n0.000000 8.653532 0.000000\n0.000000 0.000000 8.584053\nBa Pr Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 -0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980391 0.205388 0.287943 O\n0.019609 0.794612 0.287943 O\n0.019609 0.205388 0.712057 O\n0.980391 0.794612 0.712057 O\n0.288657 0.980183 0.205807 O\n0.288657 0.019817 0.794193 O\n0.711343 0.019817 0.205807 O\n0.711343 0.980183 0.794193 O\n0.211977 0.282470 0.979870 O\n0.788023 0.282470 0.020130 O\n0.211977 0.717530 0.020130 O\n0.788023 0.717530 0.979870 O\n0.519609 0.294612 0.212057 O\n0.480391 0.705388 0.212057 O\n0.480391 0.294612 0.787943 O\n0.519609 0.705388 0.787943 O\n0.211343 0.519817 0.294193 O\n0.211343 0.480183 0.705807 O\n0.788657 0.480183 0.294193 O\n0.788657 0.519817 0.705807 O\n0.288023 0.217530 0.520130 O\n0.711977 0.217530 0.479870 O\n0.288023 0.782470 0.479870 O\n0.711977 0.782470 0.520130 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Pr",
"Eu",
"Nb",
"O"
],
"chemical_system": "Ba-Eu-Nb-O-Pr",
"density": 6.382332159906511,
"density_atomic": 0.0620824000637735,
"volume": 644.3049875473631,
"volume_molar": 9.700238318450669,
"formula_full": "Ba4 Pr4 Eu4 Nb4 O24",
"formula_reduced": "BaPrEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -359.85945399,
"energy_per_atom": -8.99648634975,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -343.37145399,
"band_gap": 0.0738000000000003,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 0.0017197,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:03.911000Z",
"spacegroup": 48
},
{
"id": "mp-39288",
"created_at": "2022-09-04T14:45:25.797844Z",
"structure_string": "Ba1 La1 Mg1 Nb1 O6\n1.0\n0.000000 4.069453 4.069453\n4.069453 0.000000 4.069453\n4.069453 4.069453 0.000000\nBa La Mg Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Nb\n0.746602 0.746602 0.253398 O\n0.746602 0.253398 0.746602 O\n0.253398 0.746602 0.746602 O\n0.746602 0.253398 0.253398 O\n0.253398 0.746602 0.253398 O\n0.253398 0.253398 0.746602 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"La",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ba-La-Mg-Nb-O",
"density": 6.029907809816398,
"density_atomic": 0.07419282254184578,
"volume": 134.78392730455647,
"volume_molar": 8.116877824136465,
"formula_full": "Ba1 La1 Mg1 Nb1 O6",
"formula_reduced": "BaLaMgNbO6",
"formula_anonymous": "ABCDE6",
"energy": -81.40518192,
"energy_per_atom": -8.140518192,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.28318192,
"band_gap": 2.6557000000000004,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0010748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:09.615000Z",
"spacegroup": 216
},
{
"id": "mp-1522943",
"created_at": "2022-09-04T14:42:23.911932Z",
"structure_string": "Na1 Nd1 Eu1 W1 O6\n1.0\n-0.000000 -4.063613 -4.063613\n4.063613 0.000000 -4.063613\n4.063613 -4.063613 0.000000\nNa Nd Eu W O\n1 1 1 1 6\ndirect\n-0.000000 -0.000000 0.000000 Na\n0.750000 0.750000 0.750000 Nd\n0.250000 0.250000 0.250000 Eu\n0.500000 0.500000 0.500000 W\n0.737810 0.262190 0.262190 O\n0.262190 0.737810 0.737810 O\n0.737810 0.262190 0.737810 O\n0.262190 0.737810 0.262190 O\n0.737810 0.737810 0.262190 O\n0.262190 0.262190 0.737810 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"Nd",
"Eu",
"W",
"O"
],
"chemical_system": "Eu-Na-Nd-O-W",
"density": 7.411945619403604,
"density_atomic": 0.07451315994362798,
"volume": 134.20448156493939,
"volume_molar": 8.0819827860689,
"formula_full": "Na1 Nd1 Eu1 W1 O6",
"formula_reduced": "NaNdEuWO6",
"formula_anonymous": "ABCDE6",
"energy": -85.86248859,
"energy_per_atom": -8.586248859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.30248859,
"band_gap": 0.3437000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0000002,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:46.094000Z",
"spacegroup": 216
}
]
}