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=-id&page=1772",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-id&page=1770",
"results": [
{
"id": "mp-756733",
"created_at": "2022-09-04T14:45:37.267904Z",
"structure_string": "Li4 Ni5 Bi1 O12\n1.0\n2.589523 4.498114 -0.101245\n-2.560625 4.468567 -0.050623\n-0.094675 -0.164454 10.119788\nLi Ni Bi O\n4 5 1 12\ndirect\n0.174795 0.458770 0.741989 Li\n0.366435 0.458770 0.258011 Li\n0.633565 0.541230 0.741989 Li\n0.825205 0.541230 0.258011 Li\n0.164308 0.671384 0.500000 Ni\n0.665640 0.668719 0.000000 Ni\n0.334360 0.331281 0.000000 Ni\n0.835692 0.328616 0.500000 Ni\n0.500000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Bi\n0.027885 0.641348 0.114128 O\n0.330767 0.641348 0.885872 O\n0.157557 0.357827 0.397939 O\n0.515384 0.642173 0.397939 O\n0.484616 0.357827 0.602061 O\n0.178266 0.000000 0.589846 O\n0.842443 0.642173 0.602061 O\n0.669233 0.358652 0.114128 O\n0.359080 0.000000 0.105108 O\n0.972115 0.358652 0.885872 O\n0.640920 0.000000 0.894892 O\n0.821734 0.000000 0.410154 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Li",
"Ni",
"Bi",
"O"
],
"chemical_system": "Bi-Li-Ni-O",
"density": 5.1343228431061885,
"density_atomic": 0.09418825414493413,
"volume": 233.5747721382227,
"volume_molar": 6.393727980915015,
"formula_full": "Li4 Ni5 Bi1 O12",
"formula_reduced": "Li4Ni5BiO12",
"formula_anonymous": "AB4C5D12",
"energy": -128.90769489000002,
"energy_per_atom": -5.859440676818182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -107.95869489000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.9999879,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.776000Z",
"spacegroup": 12
},
{
"id": "mp-756732",
"created_at": "2022-09-04T14:45:58.333574Z",
"structure_string": "Rb6 Sn8 Au2\n1.0\n6.686929 0.000000 0.000000\n0.000000 7.320485 0.000000\n0.000000 0.000000 14.818046\nRb Sn Au\n6 8 2\ndirect\n0.512816 0.000000 0.000000 Rb\n0.932574 0.000000 0.196097 Rb\n0.932574 0.000000 0.803903 Rb\n0.067426 0.500000 0.696097 Rb\n0.067426 0.500000 0.303903 Rb\n0.487184 0.500000 0.500000 Rb\n0.935899 0.788701 0.500000 Sn\n0.629690 0.000000 0.394354 Sn\n0.629690 0.000000 0.605646 Sn\n0.935899 0.211299 0.500000 Sn\n0.064101 0.288701 0.000000 Sn\n0.370310 0.500000 0.894354 Sn\n0.370310 0.500000 0.105646 Sn\n0.064101 0.711299 0.000000 Sn\n0.284156 0.000000 0.500000 Au\n0.715844 0.500000 0.000000 Au\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Rb",
"Sn",
"Au"
],
"chemical_system": "Au-Rb-Sn",
"density": 4.249793381721719,
"density_atomic": 0.02205781433876321,
"volume": 725.3665188342104,
"volume_molar": 27.301620493817538,
"formula_full": "Rb6 Sn8 Au2",
"formula_reduced": "Rb3Sn4Au",
"formula_anonymous": "AB3C4",
"energy": -48.06030222,
"energy_per_atom": -3.00376888875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.06030222,
"band_gap": 0.5680999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007356,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:10.212000Z",
"spacegroup": 59
},
{
"id": "mp-756731",
"created_at": "2022-09-04T14:46:19.139729Z",
"structure_string": "Li8 Ti4 Fe6 Sb6 O32\n1.0\n-3.080255 5.313036 0.009540\n-0.130193 -0.057379 9.791986\n9.428585 5.420679 -0.154338\nLi Ti Fe Sb O\n8 4 6 6 32\ndirect\n0.499966 0.894674 0.172699 Li\n0.999979 0.894231 0.672223 Li\n0.500417 0.983439 0.487682 Li\n0.999568 0.983771 0.987538 Li\n0.498399 0.503431 0.498503 Li\n0.999760 0.504104 0.997560 Li\n0.000422 0.401064 0.320401 Li\n0.501415 0.401082 0.820594 Li\n0.501821 0.503180 0.180708 Ti\n0.002645 0.502394 0.680721 Ti\n0.998738 0.971439 0.362025 Ti\n0.498228 0.971433 0.862658 Ti\n0.243867 0.709226 0.421815 Fe\n0.743583 0.709674 0.921964 Fe\n0.756916 0.708192 0.422273 Fe\n0.256654 0.709203 0.921764 Fe\n0.001228 0.213284 0.824979 Fe\n0.500407 0.213865 0.324735 Fe\n0.000840 0.716785 0.177932 Sb\n0.500114 0.716971 0.677787 Sb\n0.744974 0.216698 0.077566 Sb\n0.246129 0.216794 0.577625 Sb\n0.252378 0.217971 0.078643 Sb\n0.753543 0.216548 0.578241 Sb\n0.500502 0.338250 0.007602 O\n0.000203 0.337510 0.507600 O\n0.501446 0.103602 0.153143 O\n0.003600 0.102814 0.652866 O\n0.995263 0.317626 0.997576 O\n0.497545 0.316909 0.497481 O\n0.999539 0.799582 0.012338 O\n0.497808 0.800085 0.513079 O\n0.998042 0.106173 0.147647 O\n0.498734 0.105734 0.647533 O\n0.505497 0.582519 0.330106 O\n0.002090 0.581458 0.829355 O\n0.003441 0.604486 0.329057 O\n0.501282 0.605419 0.830015 O\n0.995400 0.855789 0.487102 O\n0.497487 0.857474 0.988110 O\n0.752803 0.594328 0.100103 O\n0.252072 0.594381 0.600120 O\n0.249075 0.594378 0.099818 O\n0.747265 0.593912 0.599670 O\n0.720221 0.344412 0.226225 O\n0.222573 0.345587 0.725237 O\n0.281540 0.346101 0.227617 O\n0.782761 0.343392 0.728354 O\n0.213336 0.849783 0.259980 O\n0.712746 0.849555 0.760270 O\n0.786969 0.848879 0.259736 O\n0.285997 0.848801 0.759808 O\n0.247738 0.092027 0.419266 O\n0.745744 0.091721 0.919896 O\n0.750818 0.091139 0.417721 O\n0.249069 0.092391 0.916935 O\n",
"nsites": 56,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-O-Sb-Ti",
"density": 4.633578880317919,
"density_atomic": 0.0856418817452024,
"volume": 653.8856790490487,
"volume_molar": 7.031770714609918,
"formula_full": "Li8 Ti4 Fe6 Sb6 O32",
"formula_reduced": "Li4Ti2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -406.19272652,
"energy_per_atom": -7.253441545,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -370.67272652,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.952522,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.273000Z",
"spacegroup": 8
},
{
"id": "mp-756729",
"created_at": "2022-09-04T14:47:04.900216Z",
"structure_string": "Li3 Mn3 Sb1 O8\n1.0\n5.276488 -3.099513 0.000000\n5.276488 3.099513 0.000000\n3.455773 0.000000 5.050340\nLi Mn Sb O\n3 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Sb\n0.270286 0.270286 0.270286 O\n0.769504 0.769504 0.229462 O\n0.229462 0.769504 0.769504 O\n0.729714 0.729714 0.729714 O\n0.769504 0.229462 0.769504 O\n0.230496 0.230496 0.770538 O\n0.770538 0.230496 0.230496 O\n0.230496 0.770538 0.230496 O\n",
"nsites": 15,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Sb",
"O"
],
"chemical_system": "Li-Mn-O-Sb",
"density": 4.376640220668473,
"density_atomic": 0.09080342494035178,
"volume": 165.19200690781665,
"volume_molar": 6.632063453505094,
"formula_full": "Li3 Mn3 Sb1 O8",
"formula_reduced": "Li3Mn3SbO8",
"formula_anonymous": "AB3C3D8",
"energy": -107.96837474,
"energy_per_atom": -7.197891649333333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -97.46837474,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.9999528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.259000Z",
"spacegroup": 166
},
{
"id": "mp-756728",
"created_at": "2022-09-04T14:47:25.148711Z",
"structure_string": "Li6 V1 Cr1 P2 C2 O14\n1.0\n6.531578 0.000000 0.000000\n0.000000 4.996754 0.000000\n0.000000 0.691227 8.536317\nLi V Cr P C O\n6 1 1 2 2 14\ndirect\n0.500000 0.760801 0.090899 Li\n0.274424 0.247265 0.275155 Li\n0.725576 0.247265 0.275155 Li\n0.779408 0.753079 0.724875 Li\n0.220592 0.753079 0.724875 Li\n0.000000 0.240983 0.905418 Li\n0.500000 0.207169 0.670324 V\n0.000000 0.784160 0.335907 Cr\n0.500000 0.717128 0.412835 P\n0.000000 0.281092 0.590521 P\n0.000000 0.705965 0.031225 C\n0.500000 0.298896 0.964689 C\n0.000000 0.952866 0.064610 O\n0.500000 0.354029 0.110896 O\n0.000000 0.515653 0.145640 O\n0.313540 0.824302 0.311308 O\n0.686460 0.824302 0.311308 O\n0.000000 0.188631 0.421542 O\n0.500000 0.404244 0.429003 O\n0.000000 0.594059 0.579150 O\n0.500000 0.818376 0.578017 O\n0.183908 0.169708 0.690398 O\n0.816092 0.169708 0.690398 O\n0.500000 0.492319 0.853425 O\n0.000000 0.640990 0.887295 O\n0.500000 0.053928 0.925132 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
"Li",
"V",
"Cr",
"P",
"C",
"O"
],
"chemical_system": "C-Cr-Li-O-P-V",
"density": 2.7092465224251865,
"density_atomic": 0.09332472678665722,
"volume": 278.59711884757706,
"volume_molar": 6.4528887116559925,
"formula_full": "Li6 V1 Cr1 P2 C2 O14",
"formula_reduced": "Li6VCrP2(CO7)2",
"formula_anonymous": "ABC2D2E6F14",
"energy": -191.25703699,
"energy_per_atom": -7.356039884230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -177.94003699,
"band_gap": 1.9883,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.998758,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:11.589000Z",
"spacegroup": 6
},
{
"id": "mp-756727",
"created_at": "2022-09-04T14:41:02.242208Z",
"structure_string": "Li4 Nb1 Co3 O8\n1.0\n5.210228 -2.990564 0.000000\n5.210228 2.990564 0.000000\n3.493706 0.000000 4.887122\nLi Nb Co O\n4 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Nb\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.734187 0.734187 0.734187 O\n0.764101 0.240244 0.240244 O\n0.240244 0.240244 0.764101 O\n0.265813 0.265813 0.265813 O\n0.240244 0.764101 0.240244 O\n0.235899 0.759756 0.759756 O\n0.759756 0.759756 0.235899 O\n0.759756 0.235899 0.759756 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Li",
"Nb",
"Co",
"O"
],
"chemical_system": "Co-Li-Nb-O",
"density": 4.6389543578559245,
"density_atomic": 0.10505747940846072,
"volume": 152.29758119164862,
"volume_molar": 5.732234195897727,
"formula_full": "Li4 Nb1 Co3 O8",
"formula_reduced": "Li4NbCo3O8",
"formula_anonymous": "AB3C4D8",
"energy": -111.16806911,
"energy_per_atom": -6.948004319375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -100.75806911,
"band_gap": 0.1905000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9998336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:09.041000Z",
"spacegroup": 166
},
{
"id": "mp-756726",
"created_at": "2022-09-04T14:41:02.544001Z",
"structure_string": "Mn4 Si4 O14\n1.0\n2.660914 4.194581 -0.000002\n-2.660912 4.194579 0.000000\n-0.000004 -0.000004 12.514162\nMn Si O\n4 4 14\ndirect\n0.042837 0.957164 0.000001 Mn\n0.042778 0.957226 0.500000 Mn\n0.008535 0.923361 0.250001 Mn\n0.076627 0.991454 0.750000 Mn\n0.378783 0.292812 0.132936 Si\n0.378781 0.292819 0.367063 Si\n0.707185 0.621222 0.632935 Si\n0.707186 0.621213 0.867063 Si\n0.237079 0.660964 0.135562 O\n0.237079 0.660968 0.364439 O\n0.339037 0.762920 0.635562 O\n0.339035 0.762920 0.864437 O\n0.279416 0.191733 0.249999 O\n0.808265 0.720584 0.750000 O\n0.828086 0.741862 0.535206 O\n0.828081 0.741856 0.964794 O\n0.258143 0.171918 0.035205 O\n0.258147 0.171924 0.464796 O\n0.847503 0.253103 0.864546 O\n0.847501 0.253108 0.635452 O\n0.746894 0.152497 0.135453 O\n0.746894 0.152500 0.364549 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Mn",
"Si",
"O"
],
"chemical_system": "Mn-O-Si",
"density": 3.305521312103629,
"density_atomic": 0.07875384296610445,
"volume": 279.35144713469754,
"volume_molar": 7.646789709794761,
"formula_full": "Mn4 Si4 O14",
"formula_reduced": "Mn2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -185.05653323,
"energy_per_atom": -8.411660601363637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.76653323,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0000791,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.720000Z",
"spacegroup": 63
},
{
"id": "mp-756725",
"created_at": "2022-09-04T14:43:10.640096Z",
"structure_string": "Ba4 Ca2 I12\n1.0\n9.083318 0.000000 0.000000\n0.000000 7.939309 0.000000\n0.000000 7.707427 11.251207\nBa Ca I\n4 2 12\ndirect\n0.890730 0.780353 0.753935 Ba\n0.109270 0.219647 0.246065 Ba\n0.609270 0.780353 0.253935 Ba\n0.390730 0.219647 0.746065 Ba\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.966538 0.636439 0.238237 I\n0.691982 0.279596 0.558848 I\n0.673164 0.889183 0.937683 I\n0.173164 0.110817 0.562317 I\n0.191982 0.720404 0.941152 I\n0.466538 0.363561 0.261763 I\n0.533462 0.636439 0.738237 I\n0.808018 0.279596 0.058848 I\n0.826836 0.889183 0.437683 I\n0.326836 0.110817 0.062317 I\n0.308018 0.720404 0.441152 I\n0.033462 0.363561 0.761763 I\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"I"
],
"chemical_system": "Ba-Ca-I",
"density": 4.404829714294984,
"density_atomic": 0.022184322305915563,
"volume": 811.3838120355928,
"volume_molar": 27.145930702576237,
"formula_full": "Ba4 Ca2 I12",
"formula_reduced": "Ba2CaI6",
"formula_anonymous": "AB2C6",
"energy": -65.82400932,
"energy_per_atom": -3.6568894066666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -61.27600932,
"band_gap": 3.5732,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004979,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.177000Z",
"spacegroup": 14
},
{
"id": "mp-756724",
"created_at": "2022-09-04T14:45:38.165201Z",
"structure_string": "Lu4 Nb4 O14\n1.0\n0.000000 5.120811 5.120811\n5.120811 0.000000 5.120811\n5.120811 5.120811 0.000000\nLu Nb O\n4 4 14\ndirect\n0.625000 0.625000 0.125000 Lu\n0.625000 0.625000 0.625000 Lu\n0.625000 0.125000 0.625000 Lu\n0.125000 0.625000 0.625000 Lu\n0.125000 0.125000 0.125000 Nb\n0.625000 0.125000 0.125000 Nb\n0.125000 0.125000 0.625000 Nb\n0.125000 0.625000 0.125000 Nb\n0.025650 0.474350 0.474350 O\n0.775650 0.775650 0.224350 O\n0.775650 0.224350 0.224350 O\n0.474350 0.025650 0.474350 O\n0.750000 0.750000 0.750000 O\n0.025650 0.474350 0.025650 O\n0.025650 0.025650 0.474350 O\n0.224350 0.775650 0.224350 O\n0.224350 0.224350 0.775650 O\n0.775650 0.224350 0.775650 O\n0.500000 0.500000 0.500000 O\n0.474350 0.025650 0.025650 O\n0.474350 0.474350 0.025650 O\n0.224350 0.775650 0.775650 O\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Lu",
"Nb",
"O"
],
"chemical_system": "Lu-Nb-O",
"density": 8.01005115294795,
"density_atomic": 0.08191745360992649,
"volume": 268.5630354766559,
"volume_molar": 7.3514745571513425,
"formula_full": "Lu4 Nb4 O14",
"formula_reduced": "Lu2Nb2O7",
"formula_anonymous": "A2B2C7",
"energy": -202.77053297,
"energy_per_atom": -9.216842407727272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.15253297000004,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033814,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:05.466000Z",
"spacegroup": 227
},
{
"id": "mp-756723",
"created_at": "2022-09-04T14:45:35.118716Z",
"structure_string": "Li4 Mn8 O12 F4\n1.0\n4.938387 0.000000 0.000000\n0.000000 5.796348 0.000000\n0.000000 0.000000 10.383035\nLi Mn O F\n4 8 12 4\ndirect\n0.968684 0.754693 0.412165 Li\n0.531316 0.754693 0.912165 Li\n0.468684 0.254693 0.087835 Li\n0.031316 0.254693 0.587835 Li\n0.981246 0.006463 0.990259 Mn\n0.018754 0.506463 0.009741 Mn\n0.041012 0.243341 0.268195 Mn\n0.458988 0.243341 0.768195 Mn\n0.481246 0.506463 0.509741 Mn\n0.518754 0.006463 0.490259 Mn\n0.541012 0.743341 0.231805 Mn\n0.958988 0.743341 0.731805 Mn\n0.737126 0.749883 0.570166 O\n0.777844 0.994427 0.323455 O\n0.843305 0.252905 0.096978 O\n0.656695 0.252905 0.596978 O\n0.722156 0.994427 0.823455 O\n0.762874 0.749883 0.070166 O\n0.237126 0.249883 0.929834 O\n0.277844 0.494427 0.176545 O\n0.343305 0.752905 0.403022 O\n0.156695 0.752905 0.903022 O\n0.222156 0.494427 0.676545 O\n0.262874 0.249883 0.429834 O\n0.783105 0.498289 0.345133 F\n0.716895 0.498289 0.845133 F\n0.283105 0.998289 0.154867 F\n0.216895 0.998289 0.654867 F\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 4.10793023596999,
"density_atomic": 0.09420937898479853,
"volume": 297.2103234489852,
"volume_molar": 6.39229429691042,
"formula_full": "Li4 Mn8 O12 F4",
"formula_reduced": "LiMn2O3F",
"formula_anonymous": "ABC2D3",
"energy": -211.14273322,
"energy_per_atom": -7.540811900714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.70673322,
"band_gap": 0.2583999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9977727,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:13.010000Z",
"spacegroup": 33
},
{
"id": "mp-756722",
"created_at": "2022-09-04T14:39:27.404146Z",
"structure_string": "Yb2 Pr2 O4\n1.0\n-2.468050 2.468050 4.938039\n2.468050 -2.468050 4.938039\n2.468050 2.468050 -4.938039\nYb Pr O\n2 2 4\ndirect\n0.500000 0.500000 0.000000 Yb\n0.250000 0.750000 0.500000 Yb\n0.750000 0.250000 0.500000 Pr\n0.000000 0.000000 0.000000 Pr\n0.490172 0.990172 0.500000 O\n0.259828 0.259828 0.000000 O\n0.740172 0.740172 0.000000 O\n0.009828 0.509828 0.500000 O\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Yb",
"Pr",
"O"
],
"chemical_system": "O-Pr-Yb",
"density": 9.549168504982726,
"density_atomic": 0.06649172078260984,
"volume": 120.31573112922517,
"volume_molar": 9.056978356281347,
"formula_full": "Yb2 Pr2 O4",
"formula_reduced": "YbPrO2",
"formula_anonymous": "ABC2",
"energy": -58.57915727,
"energy_per_atom": -7.32239465875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -55.83115727,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003971,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.934000Z",
"spacegroup": 141
},
{
"id": "mp-756721",
"created_at": "2022-09-04T14:40:58.265634Z",
"structure_string": "Na2 Bi10 O16\n1.0\n7.528574 0.000000 0.000000\n1.175432 7.682347 0.000000\n2.832364 2.804196 9.287585\nNa Bi O\n2 10 16\ndirect\n0.741522 0.416111 0.973563 Na\n0.258478 0.583889 0.026437 Na\n0.752339 0.936767 0.965360 Bi\n0.548640 0.825559 0.718603 Bi\n0.543271 0.398482 0.678944 Bi\n0.122514 0.753347 0.659082 Bi\n0.048578 0.303015 0.656867 Bi\n0.951422 0.696985 0.343133 Bi\n0.877486 0.246653 0.340918 Bi\n0.456729 0.601518 0.321056 Bi\n0.451360 0.174441 0.281397 Bi\n0.247661 0.063233 0.034640 Bi\n0.500700 0.913956 0.911171 O\n0.842650 0.809258 0.786167 O\n0.807805 0.203972 0.831737 O\n0.535588 0.548793 0.832212 O\n0.236955 0.842456 0.792250 O\n0.099224 0.466350 0.775146 O\n0.828270 0.465360 0.565118 O\n0.451578 0.659990 0.554270 O\n0.548422 0.340010 0.445730 O\n0.171730 0.534640 0.434882 O\n0.900776 0.533650 0.224854 O\n0.763045 0.157544 0.207750 O\n0.464412 0.451207 0.167788 O\n0.192195 0.796028 0.168263 O\n0.157350 0.190742 0.213833 O\n0.499300 0.086044 0.088829 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 7.393665220559056,
"density_atomic": 0.052125302298263614,
"volume": 537.1671484950358,
"volume_molar": 11.553200642446171,
"formula_full": "Na2 Bi10 O16",
"formula_reduced": "NaBi5O8",
"formula_anonymous": "AB5C8",
"energy": -166.45179292,
"energy_per_atom": -5.94470689,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -155.45979292,
"band_gap": 2.2792,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0011253,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:11.857000Z",
"spacegroup": 2
}
]
}