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=58",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_anonymous&page=56",
"results": [
{
"id": "mp-1227874",
"created_at": "2022-09-04T14:44:27.655503Z",
"structure_string": "Ba2 Nd2 Mn2 Co2 O12\n1.0\n3.935251 -3.959968 0.000000\n3.935251 3.959968 0.000000\n0.000000 0.000000 7.805674\nBa Nd Mn Co O\n2 2 2 2 12\ndirect\n0.248739 0.751261 0.997014 Ba\n0.751261 0.248739 0.997014 Ba\n0.241586 0.758414 0.503747 Nd\n0.758414 0.241586 0.503747 Nd\n0.749952 0.749952 0.255213 Mn\n0.250048 0.250048 0.255213 Mn\n0.252088 0.252088 0.748286 Co\n0.747912 0.747912 0.748286 Co\n0.255441 0.255441 0.998406 O\n0.744559 0.744559 0.998406 O\n0.500000 0.500000 0.711763 O\n0.500000 0.500000 0.287035 O\n0.000000 0.000000 0.739817 O\n0.000000 0.000000 0.261315 O\n0.500000 0.000000 0.723958 O\n0.000000 0.500000 0.274619 O\n0.500000 0.000000 0.274619 O\n0.000000 0.500000 0.723958 O\n0.227890 0.227890 0.498792 O\n0.772110 0.772110 0.498792 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Nd",
"Mn",
"Co",
"O"
],
"chemical_system": "Ba-Co-Mn-Nd-O",
"density": 6.708757701041136,
"density_atomic": 0.08221015676479775,
"volume": 243.27894249392756,
"volume_molar": 7.3253001782118865,
"formula_full": "Ba2 Nd2 Mn2 Co2 O12",
"formula_reduced": "BaNdMnCoO6",
"formula_anonymous": "ABCDE6",
"energy": -154.21316333,
"energy_per_atom": -7.710658166499999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.35716333,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 13.9980881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:38.739000Z",
"spacegroup": 35
},
{
"id": "mp-743579",
"created_at": "2022-09-04T14:45:27.115150Z",
"structure_string": "Sr2 Co2 Bi2 Ru2 O12\n1.0\n5.651584 0.000000 0.000000\n0.000000 5.694954 0.000000\n0.000000 5.623930 7.878494\nSr Co Bi Ru O\n2 2 2 2 12\ndirect\n0.273974 0.750625 0.250404 Sr\n0.726026 0.750625 0.750404 Sr\n0.252676 0.496742 0.000490 Co\n0.747324 0.496742 0.500490 Co\n0.788866 0.216192 0.249057 Bi\n0.211134 0.216192 0.749057 Bi\n0.252546 0.000982 0.499589 Ru\n0.747454 0.000982 0.999589 Ru\n0.769239 0.315150 0.756928 O\n0.005781 0.183009 0.051302 O\n0.015418 0.797510 0.450801 O\n0.537861 0.227621 0.049256 O\n0.528868 0.841012 0.450923 O\n0.261655 0.671156 0.741251 O\n0.230761 0.315150 0.256928 O\n0.994219 0.183009 0.551302 O\n0.984582 0.797510 0.950801 O\n0.471132 0.841012 0.950923 O\n0.462139 0.227621 0.549256 O\n0.738345 0.671156 0.241251 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Co",
"Bi",
"Ru",
"O"
],
"chemical_system": "Bi-Co-O-Ru-Sr",
"density": 7.237462953951464,
"density_atomic": 0.07887264036085119,
"volume": 253.5733545688055,
"volume_molar": 7.63527217099368,
"formula_full": "Sr2 Co2 Bi2 Ru2 O12",
"formula_reduced": "SrCoBiRuO6",
"formula_anonymous": "ABCDE6",
"energy": -138.71634378000002,
"energy_per_atom": -6.935817189000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -127.19634378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.74051,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.986000Z",
"spacegroup": 7
},
{
"id": "mp-1516809",
"created_at": "2022-09-04T14:45:58.469817Z",
"structure_string": "K1 Dy1 Sn1 W1 O6\n1.0\n-0.000000 -4.192466 -4.192466\n4.192466 0.000000 -4.192466\n4.192466 -4.192466 0.000000\nK Dy Sn W O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n-0.000000 -0.000000 0.000000 Dy\n0.750000 0.750000 0.750000 Sn\n0.500000 0.500000 0.500000 W\n0.732826 0.267174 0.267174 O\n0.267174 0.732826 0.732826 O\n0.732826 0.267174 0.732826 O\n0.267174 0.732826 0.267174 O\n0.732826 0.732826 0.267174 O\n0.267174 0.267174 0.732826 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"K",
"Dy",
"Sn",
"W",
"O"
],
"chemical_system": "Dy-K-O-Sn-W",
"density": 6.76186396102622,
"density_atomic": 0.06785179738710236,
"volume": 147.38003096585405,
"volume_molar": 8.875432916895319,
"formula_full": "K1 Dy1 Sn1 W1 O6",
"formula_reduced": "KDySnWO6",
"formula_anonymous": "ABCDE6",
"energy": -77.22736979,
"energy_per_atom": -7.722736979,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.66736979,
"band_gap": 2.5226,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.002000Z",
"spacegroup": 216
},
{
"id": "mp-1519122",
"created_at": "2022-09-04T14:45:03.752938Z",
"structure_string": "Ba4 Sr4 Ce4 Bi4 O24\n1.0\n8.772402 0.000000 0.000000\n0.000000 8.790596 0.000000\n0.000000 0.000000 8.777615\nBa Sr Ce Bi O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.500000 -0.000000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.000000 -0.000000 Sr\n-0.000000 0.000000 0.500000 Sr\n0.250352 0.246623 0.252642 Ce\n0.749648 0.753377 0.252642 Ce\n0.749648 0.246623 0.747358 Ce\n0.250352 0.753377 0.747358 Ce\n0.749840 0.752893 0.747459 Bi\n0.250160 0.247107 0.747459 Bi\n0.250160 0.752893 0.252541 Bi\n0.749840 0.247107 0.252541 Bi\n0.001434 0.202634 0.290523 O\n0.998566 0.797366 0.290523 O\n0.998566 0.202634 0.709477 O\n0.001434 0.797366 0.709477 O\n0.289994 0.000646 0.205562 O\n0.289994 0.999354 0.794438 O\n0.710006 0.999354 0.205562 O\n0.710006 0.000646 0.794438 O\n0.215702 0.278764 0.001920 O\n0.784298 0.278764 0.998080 O\n0.215702 0.721236 0.998080 O\n0.784298 0.721236 0.001920 O\n0.498560 0.286895 0.222911 O\n0.501440 0.713105 0.222911 O\n0.501440 0.286895 0.777089 O\n0.498560 0.713105 0.777089 O\n0.211770 0.498632 0.295297 O\n0.211770 0.501368 0.704703 O\n0.788230 0.501368 0.295297 O\n0.788230 0.498632 0.704703 O\n0.294318 0.206656 0.498856 O\n0.705682 0.206656 0.501144 O\n0.294318 0.793344 0.501144 O\n0.705682 0.793344 0.498856 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Sr",
"Ce",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ce-O-Sr",
"density": 6.575008440425702,
"density_atomic": 0.059094439375265546,
"volume": 676.882637738371,
"volume_molar": 10.190706306151396,
"formula_full": "Ba4 Sr4 Ce4 Bi4 O24",
"formula_reduced": "BaSrCeBiO6",
"formula_anonymous": "ABCDE6",
"energy": -287.91536273,
"energy_per_atom": -7.1978840682500005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.42736273,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.937000Z",
"spacegroup": 16
},
{
"id": "mp-1522043",
"created_at": "2022-09-04T14:45:58.412122Z",
"structure_string": "Sr1 Eu1 In1 Sn1 O6\n1.0\n-0.000000 -4.160821 -4.160821\n4.160821 0.000000 -4.160821\n4.160821 -4.160821 0.000000\nSr Eu In Sn O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.750000 0.750000 0.750000 Eu\n0.000000 -0.000000 -0.000000 In\n0.500000 0.500000 0.500000 Sn\n0.745541 0.254459 0.254459 O\n0.254459 0.745541 0.745541 O\n0.745541 0.254459 0.745541 O\n0.254459 0.745541 0.254459 O\n0.745541 0.745541 0.254459 O\n0.254459 0.254459 0.745541 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Eu",
"In",
"Sn",
"O"
],
"chemical_system": "Eu-In-O-Sn-Sr",
"density": 6.559594597893179,
"density_atomic": 0.06941173599036607,
"volume": 144.06785621077017,
"volume_molar": 8.675969090926982,
"formula_full": "Sr1 Eu1 In1 Sn1 O6",
"formula_reduced": "SrEuInSnO6",
"formula_anonymous": "ABCDE6",
"energy": -72.60983415,
"energy_per_atom": -7.260983415,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.48783415,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.99974,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:11.004000Z",
"spacegroup": 216
},
{
"id": "mp-1519954",
"created_at": "2022-09-04T14:44:28.299715Z",
"structure_string": "Ba1 Ca1 Sm1 Fe1 O6\n1.0\n0.000000 -4.139655 -4.139655\n4.139655 0.000000 -4.139655\n4.139655 -4.139655 0.000000\nBa Ca Sm Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ca\n0.500000 0.500000 0.500000 Sm\n0.000000 0.000000 0.000000 Fe\n0.771838 0.228162 0.228162 O\n0.228162 0.771838 0.771838 O\n0.771838 0.228162 0.771838 O\n0.228162 0.771838 0.228162 O\n0.771838 0.771838 0.228162 O\n0.228162 0.228162 0.771838 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Sm",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O-Sm",
"density": 5.613214344756745,
"density_atomic": 0.07048189288520353,
"volume": 141.88041198449892,
"volume_molar": 8.544238120574434,
"formula_full": "Ba1 Ca1 Sm1 Fe1 O6",
"formula_reduced": "BaCaSmFeO6",
"formula_anonymous": "ABCDE6",
"energy": -72.45801806,
"energy_per_atom": -7.245801806,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.08001806,
"band_gap": 0.1972,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0000003,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:37.789000Z",
"spacegroup": 216
},
{
"id": "mp-39483",
"created_at": "2022-09-04T14:47:28.154194Z",
"structure_string": "Sr2 La2 Ti2 Mn2 O12\n1.0\n5.647112 -0.000004 -0.000002\n-0.000004 5.685816 -0.036653\n-0.000002 -0.043055 7.690127\nSr La Ti Mn O\n2 2 2 2 12\ndirect\n0.007229 0.998624 0.250763 Sr\n0.492773 0.498621 0.750764 Sr\n0.513077 0.511244 0.250011 La\n0.986922 0.011243 0.750017 La\n0.498146 0.001394 0.501878 Ti\n0.001851 0.501396 0.001878 Ti\n0.000882 0.502877 0.500013 Mn\n0.499113 0.002877 0.999996 Mn\n0.003977 0.578389 0.745329 O\n0.496028 0.078387 0.245332 O\n0.241597 0.224989 0.538391 O\n0.258402 0.724991 0.038393 O\n0.227227 0.242735 0.960453 O\n0.272772 0.742734 0.460449 O\n0.506998 0.938212 0.754264 O\n0.993002 0.438204 0.254258 O\n0.740193 0.241885 0.536496 O\n0.759808 0.741884 0.036495 O\n0.754387 0.259659 0.962412 O\n0.745613 0.759657 0.462407 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"La",
"Ti",
"Mn",
"O"
],
"chemical_system": "La-Mn-O-Sr-Ti",
"density": 5.72090741354165,
"density_atomic": 0.0810014803111655,
"volume": 246.90906787345637,
"volume_molar": 7.434605808271741,
"formula_full": "Sr2 La2 Ti2 Mn2 O12",
"formula_reduced": "SrLaTiMnO6",
"formula_anonymous": "ABCDE6",
"energy": -171.74329476000003,
"energy_per_atom": -8.587164738000002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -160.16329476000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.218000Z",
"spacegroup": 7
},
{
"id": "mp-1340495",
"created_at": "2022-09-04T14:45:58.623180Z",
"structure_string": "La2 Ti2 Zn2 Fe2 O12\n1.0\n5.716979 0.000000 0.000000\n0.000000 5.401736 0.000000\n0.000000 5.380221 7.725243\nLa Ti Zn Fe O\n2 2 2 2 12\ndirect\n0.303833 0.235071 0.749403 La\n0.696167 0.235071 0.249403 La\n0.783673 0.495499 0.500036 Ti\n0.216327 0.495499 0.000036 Ti\n0.663198 0.735648 0.749071 Zn\n0.336802 0.735648 0.249071 Zn\n0.766856 0.997417 0.995788 Fe\n0.233144 0.997417 0.495788 Fe\n0.275748 0.377608 0.247239 O\n0.443967 0.149653 0.053099 O\n0.441308 0.751325 0.447347 O\n0.558692 0.751325 0.947347 O\n0.556033 0.149653 0.553099 O\n0.724252 0.377608 0.747239 O\n0.746964 0.670951 0.255475 O\n0.950110 0.834660 0.457480 O\n0.963610 0.252168 0.045062 O\n0.036390 0.252168 0.545062 O\n0.049890 0.834660 0.957480 O\n0.253036 0.670951 0.755475 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"La",
"Ti",
"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-La-O-Ti-Zn",
"density": 5.624357803973788,
"density_atomic": 0.08383355722372751,
"volume": 238.56795133511736,
"volume_molar": 7.183448918824534,
"formula_full": "La2 Ti2 Zn2 Fe2 O12",
"formula_reduced": "LaTiZnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -159.98457088,
"energy_per_atom": -7.999228544,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.22857088,
"band_gap": 2.3253,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9999402,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.385000Z",
"spacegroup": 7
},
{
"id": "mp-1518694",
"created_at": "2022-09-04T14:46:23.067650Z",
"structure_string": "Sr4 Tb4 Eu4 Co4 O24\n1.0\n9.385781 0.000000 0.000000\n0.000000 9.357477 0.000000\n0.000000 0.000000 9.411782\nSr Tb Eu Co O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.500000 0.000000 -0.000000 Sr\n0.250540 0.249340 0.249621 Tb\n0.749460 0.750660 0.249621 Tb\n0.749460 0.249340 0.750379 Tb\n0.250540 0.750660 0.750379 Tb\n-0.000000 0.500000 -0.000000 Eu\n-0.000000 0.000000 0.500000 Eu\n-0.000000 0.000000 -0.000000 Eu\n0.500000 0.500000 0.500000 Eu\n0.746452 0.750702 0.749155 Co\n0.253548 0.249298 0.749155 Co\n0.253548 0.750702 0.250845 Co\n0.746452 0.249298 0.250845 Co\n0.979704 0.226414 0.269769 O\n0.020296 0.773586 0.269769 O\n0.020296 0.226414 0.730231 O\n0.979704 0.773586 0.730231 O\n0.266484 0.978672 0.229085 O\n0.266484 0.021328 0.770915 O\n0.733516 0.021328 0.229085 O\n0.733516 0.978672 0.770915 O\n0.223974 0.271657 0.979456 O\n0.776026 0.271657 0.020544 O\n0.223974 0.728343 0.020544 O\n0.776026 0.728343 0.979456 O\n0.522196 0.271906 0.232072 O\n0.477804 0.728094 0.232072 O\n0.477804 0.271906 0.767928 O\n0.522196 0.728094 0.767928 O\n0.229510 0.520891 0.269741 O\n0.229510 0.479109 0.730259 O\n0.770490 0.479109 0.269741 O\n0.770490 0.520891 0.730259 O\n0.269721 0.230255 0.521147 O\n0.730279 0.230255 0.478853 O\n0.269721 0.769745 0.478853 O\n0.730279 0.769745 0.521147 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Tb",
"Eu",
"Co",
"O"
],
"chemical_system": "Co-Eu-O-Sr-Tb",
"density": 4.447108868616777,
"density_atomic": 0.04839037048812954,
"volume": 826.6107408665583,
"volume_molar": 12.444915588065745,
"formula_full": "Sr4 Tb4 Eu4 Co4 O24",
"formula_reduced": "SrTbEuCoO6",
"formula_anonymous": "ABCDE6",
"energy": -276.46123769,
"energy_per_atom": -6.911530942250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -253.42123769,
"band_gap": 0.0590999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.8408889,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.410000Z",
"spacegroup": 16
},
{
"id": "mp-1523368",
"created_at": "2022-09-04T14:44:42.330382Z",
"structure_string": "Na1 La1 Ce1 Ni1 O6\n1.0\n0.000000 -4.024519 -4.024519\n4.024519 0.000000 -4.024519\n4.024519 -4.024519 0.000000\nNa La Ce Ni O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 La\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Ni\n0.731122 0.268878 0.268878 O\n0.268878 0.731122 0.731122 O\n0.731122 0.268878 0.731122 O\n0.268878 0.731122 0.268878 O\n0.731122 0.731122 0.268878 O\n0.268878 0.268878 0.731122 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Na",
"La",
"Ce",
"Ni",
"O"
],
"chemical_system": "Ce-La-Na-Ni-O",
"density": 5.817135171348057,
"density_atomic": 0.07670577428319202,
"volume": 130.36828183339554,
"volume_molar": 7.850961438400589,
"formula_full": "Na1 La1 Ce1 Ni1 O6",
"formula_reduced": "NaLaCeNiO6",
"formula_anonymous": "ABCDE6",
"energy": -72.45564252999999,
"energy_per_atom": -7.2455642529999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.79264253,
"band_gap": 1.4265999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:40.557000Z",
"spacegroup": 216
},
{
"id": "mp-1227140",
"created_at": "2022-09-04T14:45:13.132671Z",
"structure_string": "Ca2 Sm2 Mg2 Nb2 O12\n1.0\n5.727625 0.000000 0.000000\n0.000000 5.501786 0.000000\n0.000000 5.469107 7.896083\nCa Sm Mg Nb O\n2 2 2 2 12\ndirect\n0.197800 0.736796 0.751313 Ca\n0.802200 0.736796 0.251313 Ca\n0.311788 0.267720 0.247193 Sm\n0.688212 0.267720 0.747193 Sm\n0.246841 0.501732 0.499731 Mg\n0.753159 0.501732 0.999731 Mg\n0.754547 0.001411 0.499155 Nb\n0.245453 0.001411 0.999155 Nb\n0.951362 0.243245 0.942993 O\n0.048638 0.243245 0.442993 O\n0.537984 0.749345 0.055339 O\n0.462016 0.749345 0.555339 O\n0.941085 0.646810 0.552818 O\n0.058915 0.646810 0.052818 O\n0.553741 0.341899 0.451465 O\n0.446259 0.341899 0.951465 O\n0.786656 0.862718 0.744866 O\n0.213344 0.862718 0.244866 O\n0.712856 0.148324 0.255127 O\n0.287144 0.148324 0.755127 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"Sm",
"Mg",
"Nb",
"O"
],
"chemical_system": "Ca-Mg-Nb-O-Sm",
"density": 5.38752793274247,
"density_atomic": 0.08037852289851531,
"volume": 248.82268644388617,
"volume_molar": 7.492226210232132,
"formula_full": "Ca2 Sm2 Mg2 Nb2 O12",
"formula_reduced": "CaSmMgNbO6",
"formula_anonymous": "ABCDE6",
"energy": -164.39534718,
"energy_per_atom": -8.219767358999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -156.15134718,
"band_gap": 3.5820000000000003,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0003464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.139000Z",
"spacegroup": 7
},
{
"id": "mp-40066",
"created_at": "2022-09-04T14:47:33.352006Z",
"structure_string": "Ca2 La2 Mn2 Fe2 O12\n1.0\n-0.000004 5.488852 -0.002453\n0.000010 -0.002854 7.716622\n5.506555 -0.000004 0.000008\nCa La Mn Fe O\n2 2 2 2 12\ndirect\n0.509746 0.249883 0.536250 Ca\n0.009743 0.749878 0.963751 Ca\n0.993749 0.249969 0.026474 La\n0.493742 0.749965 0.473521 La\n0.499581 0.999407 0.000007 Mn\n0.999578 0.499408 0.499989 Mn\n0.999607 0.000715 0.500031 Fe\n0.499606 0.500713 0.999969 Fe\n0.579659 0.756395 0.013209 O\n0.079661 0.256396 0.486791 O\n0.222895 0.958791 0.213982 O\n0.722893 0.458791 0.286018 O\n0.212316 0.541656 0.222615 O\n0.712316 0.041657 0.277386 O\n0.928646 0.743776 0.516823 O\n0.428642 0.243776 0.983185 O\n0.271854 0.537959 0.718804 O\n0.771855 0.037962 0.781200 O\n0.281956 0.961452 0.726759 O\n0.781952 0.461450 0.773234 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ca",
"La",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-La-Mn-O",
"density": 5.493016591675045,
"density_atomic": 0.08575142357453983,
"volume": 233.23227960891992,
"volume_molar": 7.022788087902967,
"formula_full": "Ca2 La2 Mn2 Fe2 O12",
"formula_reduced": "CaLaMnFeO6",
"formula_anonymous": "ABCDE6",
"energy": -162.47679262999998,
"energy_per_atom": -8.1238396315,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -146.38479263,
"band_gap": 1.3633000000000006,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:12.312000Z",
"spacegroup": 7
}
]
}