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=10147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_full&page=10145",
"results": [
{
"id": "mp-1099674",
"created_at": "2022-09-04T14:46:28.986996Z",
"structure_string": "Sr4 Ca4 Mn6 Fe2 O24\n1.0\n7.685071 0.000000 0.000000\n0.000000 7.735958 0.000000\n0.000000 0.001240 7.737730\nSr Ca Mn Fe O\n4 4 6 2 24\ndirect\n0.500000 0.749584 0.250363 Sr\n0.000000 0.749692 0.250341 Sr\n0.000000 0.250340 0.250358 Sr\n0.500000 0.250332 0.749659 Sr\n0.500000 0.749540 0.749535 Ca\n0.000000 0.749436 0.749515 Ca\n0.500000 0.250521 0.250493 Ca\n0.000000 0.250551 0.749545 Ca\n0.250024 0.000029 0.500897 Mn\n0.749976 0.000029 0.500897 Mn\n0.250034 0.499949 0.998890 Mn\n0.749966 0.499949 0.998890 Mn\n0.250041 0.499949 0.501001 Mn\n0.749959 0.499949 0.501001 Mn\n0.250027 0.000033 0.998760 Fe\n0.749973 0.000033 0.998760 Fe\n0.250021 0.746276 0.995205 O\n0.749979 0.746276 0.995205 O\n0.250012 0.749388 0.505271 O\n0.749988 0.749388 0.505271 O\n0.249963 0.253744 0.999284 O\n0.750037 0.253744 0.999284 O\n0.249976 0.250618 0.500467 O\n0.750024 0.250618 0.500467 O\n0.252010 0.002088 0.253810 O\n0.747990 0.002088 0.253810 O\n0.248073 0.997987 0.746240 O\n0.751927 0.997987 0.746240 O\n0.252444 0.497563 0.250629 O\n0.747556 0.497563 0.250629 O\n0.247589 0.502376 0.749380 O\n0.752411 0.502376 0.749380 O\n0.500000 0.999963 0.999256 O\n0.000000 0.000020 0.995516 O\n0.500000 0.999973 0.500673 O\n0.000000 0.000030 0.504961 O\n0.500000 0.500023 0.999642 O\n0.000000 0.499981 0.994897 O\n0.500000 0.500018 0.500356 O\n0.000000 0.499976 0.505198 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.82293223903361,
"density_atomic": 0.08695297240740509,
"volume": 460.01877673124284,
"volume_molar": 6.925744564296393,
"formula_full": "Sr4 Ca4 Mn6 Fe2 O24",
"formula_reduced": "Sr2Ca2Mn3FeO12",
"formula_anonymous": "AB2C2D3E12",
"energy": -300.57081404,
"energy_per_atom": -7.514270351,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -269.56281404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 15.5278213,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:34.135000Z",
"spacegroup": 6
},
{
"id": "mp-1076359",
"created_at": "2022-09-04T14:39:36.150997Z",
"structure_string": "Sr4 Ca4 Mn7 Fe1 O24\n1.0\n5.451366 5.450973 0.000000\n-5.451366 5.450973 0.000000\n0.000000 0.002632 7.708161\nSr Ca Mn Fe O\n4 4 7 1 24\ndirect\n0.249888 0.750147 0.750084 Sr\n0.249822 0.249822 0.750108 Sr\n0.750147 0.249888 0.750084 Sr\n0.750182 0.750182 0.249899 Sr\n0.249890 0.750081 0.249985 Ca\n0.249943 0.249943 0.250014 Ca\n0.750052 0.750052 0.749976 Ca\n0.750081 0.249890 0.249985 Ca\n0.999962 0.500041 0.001165 Mn\n0.999983 0.999983 0.499044 Mn\n0.999950 0.500063 0.499017 Mn\n0.500041 0.999962 0.001165 Mn\n0.500071 0.500071 0.001059 Mn\n0.500063 0.999950 0.499017 Mn\n0.500058 0.500058 0.499009 Mn\n0.999981 0.999981 0.001208 Fe\n0.254752 0.999971 0.005018 O\n0.250652 0.500042 0.005601 O\n0.250626 0.999942 0.494465 O\n0.250074 0.500013 0.494445 O\n0.745246 0.000025 0.000883 O\n0.749332 0.499955 0.000532 O\n0.749352 0.000051 0.499268 O\n0.749924 0.499988 0.499414 O\n0.997882 0.997882 0.745306 O\n0.997413 0.502445 0.749321 O\n0.001993 0.001993 0.254800 O\n0.002533 0.497633 0.250602 O\n0.502445 0.997413 0.749321 O\n0.502556 0.502556 0.749928 O\n0.497633 0.002533 0.250602 O\n0.497487 0.497487 0.250051 O\n0.000025 0.745246 0.000883 O\n0.999971 0.254752 0.005018 O\n0.000051 0.749352 0.499268 O\n0.999942 0.250626 0.494465 O\n0.499955 0.749332 0.000532 O\n0.500042 0.250652 0.005601 O\n0.499988 0.749924 0.499414 O\n0.500013 0.250074 0.494445 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-Mn-O-Sr",
"density": 4.839847423437919,
"density_atomic": 0.08731720919339354,
"volume": 458.0998450306222,
"volume_molar": 6.896854372271482,
"formula_full": "Sr4 Ca4 Mn7 Fe1 O24",
"formula_reduced": "Sr4Ca4Mn7FeO24",
"formula_anonymous": "AB4C4D7E24",
"energy": -302.3000544,
"energy_per_atom": -7.557501360000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.8800544,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 27.129881,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:37.068000Z",
"spacegroup": 8
},
{
"id": "mp-1076213",
"created_at": "2022-09-04T14:46:12.356787Z",
"structure_string": "Sr4 Ca4 Mn8 O24\n1.0\n7.702674 0.000000 0.000000\n0.000000 7.702674 0.000000\n0.000000 0.000000 7.701251\nSr Ca Mn O\n4 4 8 24\ndirect\n0.500000 0.000000 0.500000 Sr\n0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.500000 0.000000 0.000000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.000000 0.500000 0.000000 Ca\n0.749965 0.250035 0.750885 Mn\n0.250035 0.250035 0.750885 Mn\n0.749965 0.250035 0.249115 Mn\n0.250035 0.250035 0.249115 Mn\n0.749965 0.749965 0.750885 Mn\n0.250035 0.749965 0.750885 Mn\n0.749965 0.749965 0.249115 Mn\n0.250035 0.749965 0.249115 Mn\n0.749988 0.000000 0.754371 O\n0.250012 0.000000 0.754371 O\n0.749988 0.000000 0.245629 O\n0.250012 0.000000 0.245629 O\n0.750020 0.500000 0.750383 O\n0.249980 0.500000 0.750383 O\n0.750020 0.500000 0.249617 O\n0.249980 0.500000 0.249617 O\n0.747983 0.252017 0.500000 O\n0.252017 0.252017 0.500000 O\n0.751983 0.248017 0.000000 O\n0.248017 0.248017 0.000000 O\n0.747983 0.747983 0.500000 O\n0.252017 0.747983 0.500000 O\n0.751983 0.751983 0.000000 O\n0.248017 0.751983 0.000000 O\n0.500000 0.249980 0.750383 O\n0.000000 0.250012 0.754371 O\n0.500000 0.249980 0.249617 O\n0.000000 0.250012 0.245629 O\n0.500000 0.750020 0.750383 O\n0.000000 0.749988 0.754371 O\n0.500000 0.750020 0.249617 O\n0.000000 0.749988 0.245629 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.849002391065166,
"density_atomic": 0.0875418414700364,
"volume": 456.92436129174985,
"volume_molar": 6.879157050930032,
"formula_full": "Sr4 Ca4 Mn8 O24",
"formula_reduced": "SrCaMn2O6",
"formula_anonymous": "ABC2D6",
"energy": -304.07831241,
"energy_per_atom": -7.601957810250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.24631241,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.6620687,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.679000Z",
"spacegroup": 123
},
{
"id": "mp-1219128",
"created_at": "2022-09-04T14:39:07.429379Z",
"structure_string": "Sr4 Ca4 Nd2 Mn10 O30\n1.0\n5.489681 0.000000 0.000000\n-2.365570 9.072261 0.000000\n-2.630757 -2.296344 11.494542\nSr Ca Nd Mn O\n4 4 2 10 30\ndirect\n0.149198 0.350181 0.950341 Sr\n0.547260 0.948064 0.149416 Sr\n0.948790 0.551646 0.348653 Sr\n0.352406 0.150084 0.553052 Sr\n0.451122 0.047537 0.848415 Ca\n0.846100 0.651741 0.046835 Ca\n0.651645 0.847872 0.447211 Ca\n0.053215 0.451101 0.653506 Ca\n0.753143 0.749984 0.748331 Nd\n0.248665 0.249934 0.251480 Nd\n0.500636 0.500390 0.501050 Mn\n0.700536 0.300612 0.098226 Mn\n0.098533 0.898182 0.300410 Mn\n0.901919 0.101332 0.700110 Mn\n0.299590 0.699758 0.900039 Mn\n0.599819 0.398406 0.800124 Mn\n0.799642 0.198964 0.401868 Mn\n0.200235 0.800640 0.599685 Mn\n0.999142 0.999438 0.998431 Mn\n0.400756 0.602137 0.200067 Mn\n0.157479 0.348611 0.445343 O\n0.341153 0.152735 0.053431 O\n0.742982 0.752186 0.252648 O\n0.549147 0.941733 0.657320 O\n0.954688 0.555046 0.846223 O\n0.250758 0.253989 0.752049 O\n0.452062 0.055363 0.348663 O\n0.844594 0.653956 0.554475 O\n0.652465 0.848403 0.940353 O\n0.051623 0.439416 0.152410 O\n0.430937 0.582980 0.361674 O\n0.638706 0.388966 0.962594 O\n0.031155 0.984967 0.160768 O\n0.834567 0.187462 0.562315 O\n0.215519 0.783409 0.760989 O\n0.992340 0.017782 0.839700 O\n0.199751 0.826171 0.443484 O\n0.598004 0.428808 0.642954 O\n0.394306 0.626987 0.041331 O\n0.787301 0.224552 0.241677 O\n0.743779 0.232750 0.778368 O\n0.953650 0.038388 0.378800 O\n0.353703 0.635507 0.583925 O\n0.147379 0.834372 0.977316 O\n0.545417 0.434208 0.177306 O\n0.022175 0.952047 0.617406 O\n0.216576 0.749760 0.216093 O\n0.632502 0.356905 0.418719 O\n0.443817 0.563657 0.817446 O\n0.819112 0.150882 0.016973 O\n",
"nsites": 50,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-Nd-O-Sr",
"density": 5.30423343204501,
"density_atomic": 0.08734050288265488,
"volume": 572.4720874022995,
"volume_molar": 6.895014983015341,
"formula_full": "Sr4 Ca4 Nd2 Mn10 O30",
"formula_reduced": "Sr2Ca2NdMn5O15",
"formula_anonymous": "AB2C2D5E15",
"energy": -393.44153588,
"energy_per_atom": -7.8688307176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -356.15153588,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9967006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:27.737000Z",
"spacegroup": 1
},
{
"id": "mp-1518314",
"created_at": "2022-09-04T14:47:27.080529Z",
"structure_string": "Sr4 Ca4 Nd4 Sb4 O24\n1.0\n8.440330 0.000000 0.000000\n0.000000 8.437001 0.000000\n0.000000 0.000000 8.428671\nSr Ca Nd Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n0.000000 0.500000 0.000000 Sr\n0.500000 -0.000000 0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.750386 0.752240 0.750397 Nd\n0.249614 0.247760 0.750397 Nd\n0.249614 0.752240 0.249603 Nd\n0.750386 0.247760 0.249603 Nd\n0.250713 0.247538 0.249636 Sb\n0.749287 0.752462 0.249636 Sb\n0.749287 0.247538 0.750364 Sb\n0.250713 0.752462 0.750364 Sb\n0.020607 0.194137 0.291659 O\n0.979393 0.805863 0.291659 O\n0.979393 0.194137 0.708341 O\n0.020607 0.805863 0.708341 O\n0.294676 0.018855 0.196628 O\n0.294676 0.981145 0.803372 O\n0.705324 0.981145 0.196628 O\n0.705324 0.018855 0.803372 O\n0.201788 0.283515 0.019471 O\n0.798212 0.283515 0.980529 O\n0.201788 0.716485 0.980529 O\n0.798212 0.716485 0.019471 O\n0.481750 0.295198 0.216896 O\n0.518250 0.704802 0.216896 O\n0.518250 0.295198 0.783104 O\n0.481750 0.704802 0.783104 O\n0.214179 0.480161 0.292236 O\n0.214179 0.519839 0.707764 O\n0.785821 0.519839 0.292236 O\n0.785821 0.480161 0.707764 O\n0.294548 0.213966 0.481275 O\n0.705452 0.213966 0.518725 O\n0.294548 0.786034 0.518725 O\n0.705452 0.786034 0.481275 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Nd",
"Sb",
"O"
],
"chemical_system": "Ca-Nd-O-Sb-Sr",
"density": 5.41912751559267,
"density_atomic": 0.06664281931941103,
"volume": 600.2147029267295,
"volume_molar": 9.036443568115875,
"formula_full": "Sr4 Ca4 Nd4 Sb4 O24",
"formula_reduced": "SrCaNdSbO6",
"formula_anonymous": "ABCDE6",
"energy": -287.64023227,
"energy_per_atom": -7.191005806750001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -271.15223227,
"band_gap": 3.427,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:07.789000Z",
"spacegroup": 16
},
{
"id": "mp-21166",
"created_at": "2022-09-04T14:42:52.261526Z",
"structure_string": "Sr4 Ca4 Pb4\n1.0\n5.234266 0.000000 0.000000\n0.000000 8.532128 0.000000\n0.000000 0.000000 9.790996\nSr Ca Pb\n4 4 4\ndirect\n0.750000 0.978273 0.681123 Sr\n0.250000 0.021727 0.318877 Sr\n0.750000 0.478273 0.818877 Sr\n0.250000 0.521727 0.181123 Sr\n0.750000 0.851170 0.069194 Ca\n0.250000 0.148830 0.930806 Ca\n0.750000 0.351170 0.430806 Ca\n0.250000 0.648830 0.569194 Ca\n0.750000 0.737403 0.388813 Pb\n0.250000 0.262597 0.611187 Pb\n0.750000 0.237403 0.111187 Pb\n0.250000 0.762597 0.888813 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Pb"
],
"chemical_system": "Ca-Pb-Sr",
"density": 5.087232871176284,
"density_atomic": 0.027443608895582852,
"volume": 437.26027599567794,
"volume_molar": 21.943691090020184,
"formula_full": "Sr4 Ca4 Pb4",
"formula_reduced": "SrCaPb",
"formula_anonymous": "ABC",
"energy": -36.62237507,
"energy_per_atom": -3.0518645891666663,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -36.62237507,
"band_gap": 0.2677999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.37e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:50.327000Z",
"spacegroup": 62
},
{
"id": "mp-1517110",
"created_at": "2022-09-04T14:47:13.481644Z",
"structure_string": "Sr4 Ca4 Pr4 Sb4 O24\n1.0\n8.456248 0.000000 0.000000\n0.000000 8.469551 0.000000\n0.000000 0.000000 8.467694\nSr Ca Pr Sb O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.000000 Ca\n0.000000 0.500000 -0.000000 Ca\n0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.750314 0.750263 0.752186 Pr\n0.249686 0.249737 0.752186 Pr\n0.249686 0.750263 0.247814 Pr\n0.750314 0.249737 0.247814 Pr\n0.249711 0.250687 0.247424 Sb\n0.750289 0.749313 0.247424 Sb\n0.750289 0.250687 0.752576 Sb\n0.249711 0.749313 0.752576 Sb\n0.020626 0.200430 0.284388 O\n0.979374 0.799570 0.284388 O\n0.979374 0.200430 0.715612 O\n0.020626 0.799570 0.715612 O\n0.292663 0.021778 0.192865 O\n0.292663 0.978222 0.807135 O\n0.707337 0.978222 0.192865 O\n0.707337 0.021778 0.807135 O\n0.195088 0.295276 0.020095 O\n0.804912 0.295276 0.979905 O\n0.195088 0.704724 0.979905 O\n0.804912 0.704724 0.020095 O\n0.480149 0.296269 0.213382 O\n0.519851 0.703731 0.213382 O\n0.519851 0.296269 0.786618 O\n0.480149 0.703731 0.786618 O\n0.216091 0.480560 0.296690 O\n0.216091 0.519440 0.703310 O\n0.783909 0.519440 0.296690 O\n0.783909 0.480560 0.703310 O\n0.293976 0.213634 0.479032 O\n0.706024 0.213634 0.520968 O\n0.293976 0.786366 0.520968 O\n0.706024 0.786366 0.479032 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ca-O-Pr-Sb-Sr",
"density": 5.326789254839336,
"density_atomic": 0.065956368722814,
"volume": 606.4615256201056,
"volume_molar": 9.130491682021555,
"formula_full": "Sr4 Ca4 Pr4 Sb4 O24",
"formula_reduced": "SrCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -286.88388605,
"energy_per_atom": -7.17209715125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.39588605,
"band_gap": 3.3912,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:54.526000Z",
"spacegroup": 16
},
{
"id": "mp-7084",
"created_at": "2022-09-04T14:44:25.188608Z",
"structure_string": "Sr4 Ca4 Si4\n1.0\n4.933223 0.000000 0.000000\n0.000000 8.100465 0.000000\n0.000000 0.000000 9.144428\nSr Ca Si\n4 4 4\ndirect\n0.250000 0.522261 0.178413 Sr\n0.250000 0.022261 0.321587 Sr\n0.750000 0.977739 0.678413 Sr\n0.750000 0.477739 0.821587 Sr\n0.750000 0.352606 0.426623 Ca\n0.250000 0.147394 0.926623 Ca\n0.750000 0.852606 0.073377 Ca\n0.250000 0.647394 0.573377 Ca\n0.250000 0.767386 0.893469 Si\n0.250000 0.267386 0.606531 Si\n0.750000 0.232614 0.106531 Si\n0.750000 0.732614 0.393469 Si\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Si"
],
"chemical_system": "Ca-Si-Sr",
"density": 2.831609126602432,
"density_atomic": 0.03283855236965423,
"volume": 365.4241473533735,
"volume_molar": 18.338630437208305,
"formula_full": "Sr4 Ca4 Si4",
"formula_reduced": "SrCaSi",
"formula_anonymous": "ABC",
"energy": -41.57874335,
"energy_per_atom": -3.464895279166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -41.86274335,
"band_gap": 0.4223999999999996,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0030951,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.365000Z",
"spacegroup": 62
},
{
"id": "mp-1523189",
"created_at": "2022-09-04T14:39:08.876393Z",
"structure_string": "Sr4 Ca4 Sm4 Bi4 O24\n1.0\n8.504268 0.000000 0.000000\n0.000000 8.525243 0.000000\n0.000000 0.000000 8.549092\nSr Ca Sm Bi O\n4 4 4 4 24\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n0.500000 0.500000 -0.000000 Ca\n0.000000 -0.000000 0.500000 Ca\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.250000 0.250000 0.250000 Sm\n0.750000 0.750000 0.250000 Sm\n0.750000 0.250000 0.750000 Sm\n0.250000 0.750000 0.750000 Sm\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\n0.988856 0.198458 0.314013 O\n0.011144 0.801542 0.314013 O\n0.011144 0.198458 0.685987 O\n0.988856 0.801542 0.685987 O\n0.311032 0.990550 0.267891 O\n0.311032 0.009450 0.732109 O\n0.688968 0.009450 0.267891 O\n0.688968 0.990550 0.732109 O\n0.187366 0.212092 0.989802 O\n0.812634 0.212092 0.010198 O\n0.187366 0.787908 0.010198 O\n0.812634 0.787908 0.989802 O\n0.511144 0.301542 0.185987 O\n0.488856 0.698458 0.185987 O\n0.488856 0.301542 0.814013 O\n0.511144 0.698458 0.814013 O\n0.188968 0.509450 0.232109 O\n0.188968 0.490550 0.767891 O\n0.811032 0.490550 0.232109 O\n0.811032 0.509450 0.767891 O\n0.312634 0.287908 0.510198 O\n0.687366 0.287908 0.489802 O\n0.312634 0.712092 0.489802 O\n0.687366 0.712092 0.510198 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sm",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sm-Sr",
"density": 6.24798345660599,
"density_atomic": 0.06453514585207512,
"volume": 619.8173022136868,
"volume_molar": 9.331567598535704,
"formula_full": "Sr4 Ca4 Sm4 Bi4 O24",
"formula_reduced": "SrCaSmBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.80978204,
"energy_per_atom": -6.970244551,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.32178204,
"band_gap": 1.7824999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.908000Z",
"spacegroup": 48
},
{
"id": "mp-1519851",
"created_at": "2022-09-04T14:48:08.910504Z",
"structure_string": "Sr4 Ca4 Sm4 Nb4 O24\n1.0\n8.389710 0.000000 0.000000\n0.000000 8.380445 0.000000\n0.000000 0.000000 8.391517\nSr Ca Sm Nb O\n4 4 4 4 24\ndirect\n-0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 -0.000000 Sr\n-0.000000 0.500000 -0.000000 Sr\n-0.000000 -0.000000 0.500000 Sr\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.253012 0.250238 0.250836 Sm\n0.746988 0.749762 0.250836 Sm\n0.746988 0.250238 0.749164 Sm\n0.253012 0.749762 0.749164 Sm\n0.747201 0.749518 0.750977 Nb\n0.252799 0.250482 0.750977 Nb\n0.252799 0.749518 0.249023 Nb\n0.747201 0.250482 0.249023 Nb\n0.983006 0.207561 0.285772 O\n0.016994 0.792439 0.285772 O\n0.016994 0.207561 0.714228 O\n0.983006 0.792439 0.714228 O\n0.286058 0.983505 0.204223 O\n0.286058 0.016495 0.795777 O\n0.713942 0.016495 0.204223 O\n0.713942 0.983505 0.795777 O\n0.203877 0.282764 0.984013 O\n0.796123 0.282764 0.015987 O\n0.203877 0.717236 0.015987 O\n0.796123 0.717236 0.984013 O\n0.516925 0.305446 0.203879 O\n0.483075 0.694554 0.203879 O\n0.483075 0.305446 0.796121 O\n0.516925 0.694554 0.796121 O\n0.215467 0.517311 0.299678 O\n0.215467 0.482689 0.700322 O\n0.784533 0.482689 0.299678 O\n0.784533 0.517311 0.700322 O\n0.307486 0.206726 0.518116 O\n0.692514 0.206726 0.481884 O\n0.307486 0.793274 0.481884 O\n0.692514 0.793274 0.518116 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Sm",
"Nb",
"O"
],
"chemical_system": "Ca-Nb-O-Sm-Sr",
"density": 5.256963799722378,
"density_atomic": 0.06779622045151842,
"volume": 590.0033915401566,
"volume_molar": 8.882708681830541,
"formula_full": "Sr4 Ca4 Sm4 Nb4 O24",
"formula_reduced": "SrCaSmNbO6",
"formula_anonymous": "ABCDE6",
"energy": -327.06633817,
"energy_per_atom": -8.17665845425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -310.57833817,
"band_gap": 3.0967,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.053000Z",
"spacegroup": 16
},
{
"id": "mp-20726",
"created_at": "2022-09-04T14:47:25.900082Z",
"structure_string": "Sr4 Ca4 Sn4\n1.0\n5.187895 0.000000 0.000000\n0.000000 8.442460 0.000000\n0.000000 0.000000 9.692768\nSr Ca Sn\n4 4 4\ndirect\n0.750000 0.978484 0.682061 Sr\n0.250000 0.021516 0.317939 Sr\n0.750000 0.478484 0.817939 Sr\n0.250000 0.521516 0.182061 Sr\n0.750000 0.850277 0.070162 Ca\n0.250000 0.149723 0.929838 Ca\n0.750000 0.350277 0.429838 Ca\n0.250000 0.649723 0.570162 Ca\n0.750000 0.736998 0.390030 Sn\n0.250000 0.263002 0.609970 Sn\n0.750000 0.236998 0.109970 Sn\n0.250000 0.763002 0.890030 Sn\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Sr",
"Ca",
"Sn"
],
"chemical_system": "Ca-Sn-Sr",
"density": 3.855279645450532,
"density_atomic": 0.028266578238639952,
"volume": 424.5296299640611,
"volume_molar": 21.30480990361908,
"formula_full": "Sr4 Ca4 Sn4",
"formula_reduced": "SrCaSn",
"formula_anonymous": "ABC",
"energy": -38.92404139,
"energy_per_atom": -3.2436701158333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -38.92404139,
"band_gap": 0.2881999999999998,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0014459,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:07.937000Z",
"spacegroup": 62
},
{
"id": "mp-1520661",
"created_at": "2022-09-04T14:46:17.208216Z",
"structure_string": "Sr4 Ca4 Tb4 Bi4 O24\n1.0\n8.489481 0.000000 0.000000\n0.000000 8.480238 0.000000\n0.000000 0.000000 8.490849\nSr Ca Tb Bi O\n4 4 4 4 24\ndirect\n0.000000 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\n0.000000 0.500000 -0.000000 Ca\n-0.000000 -0.000000 0.500000 Ca\n-0.000000 -0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.247792 0.249686 0.250016 Tb\n0.752208 0.750314 0.250016 Tb\n0.752208 0.249686 0.749984 Tb\n0.247792 0.750314 0.749984 Tb\n0.752543 0.750260 0.749809 Bi\n0.247457 0.249740 0.749809 Bi\n0.247457 0.750260 0.250191 Bi\n0.752543 0.249740 0.250191 Bi\n0.992912 0.193883 0.296130 O\n0.007088 0.806117 0.296130 O\n0.007088 0.193883 0.703870 O\n0.992912 0.806117 0.703870 O\n0.285049 0.992776 0.199723 O\n0.285049 0.007224 0.800277 O\n0.714951 0.007224 0.199723 O\n0.714951 0.992776 0.800277 O\n0.192083 0.293640 0.992015 O\n0.807917 0.293640 0.007985 O\n0.192083 0.706360 0.007985 O\n0.807917 0.706360 0.992015 O\n0.507583 0.294782 0.213178 O\n0.492416 0.705218 0.213178 O\n0.492416 0.294782 0.786822 O\n0.507583 0.705218 0.786822 O\n0.213172 0.506830 0.297102 O\n0.213172 0.493170 0.702898 O\n0.786828 0.493170 0.297102 O\n0.786828 0.506830 0.702898 O\n0.297814 0.215697 0.506766 O\n0.702186 0.215697 0.493234 O\n0.297814 0.784303 0.493234 O\n0.702186 0.784303 0.506766 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Tb",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-O-Sr-Tb",
"density": 6.428313743647475,
"density_atomic": 0.0654364442386733,
"volume": 611.2801584099489,
"volume_molar": 9.203037894349524,
"formula_full": "Sr4 Ca4 Tb4 Bi4 O24",
"formula_reduced": "SrCaTbBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.72924886,
"energy_per_atom": -6.9682312215,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -262.24124886,
"band_gap": 2.0115,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:27.205000Z",
"spacegroup": 16
}
]
}