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_reduced&page=11520",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-formula_reduced&page=11518",
"results": [
{
"id": "mp-1041343",
"created_at": "2022-09-04T14:41:19.113609Z",
"structure_string": "Ba4 Ca4 Sb4 F28\n1.0\n10.707261 0.000000 0.000000\n0.000000 6.050964 0.000000\n0.000000 0.631964 10.119790\nBa Ca Sb F\n4 4 4 28\ndirect\n0.324635 0.731746 0.496806 Ba\n0.824635 0.268254 0.003194 Ba\n0.675365 0.268254 0.503194 Ba\n0.175365 0.731746 0.996806 Ba\n0.405598 0.313348 0.821258 Ca\n0.905598 0.686652 0.678742 Ca\n0.094402 0.313348 0.321258 Ca\n0.594402 0.686652 0.178742 Ca\n0.600996 0.785848 0.801855 Sb\n0.399004 0.214152 0.198145 Sb\n0.899004 0.785848 0.301855 Sb\n0.100996 0.214152 0.698145 Sb\n0.431172 0.915825 0.118863 F\n0.077726 0.644904 0.419313 F\n0.740439 0.480476 0.761088 F\n0.259561 0.519524 0.238912 F\n0.485797 0.026359 0.362355 F\n0.788158 0.753522 0.485705 F\n0.763006 0.956582 0.733195 F\n0.985797 0.973641 0.137645 F\n0.422274 0.644904 0.919313 F\n0.240439 0.519524 0.738912 F\n0.068828 0.915825 0.618863 F\n0.568828 0.084175 0.881137 F\n0.263006 0.043418 0.766805 F\n0.992841 0.522395 0.859851 F\n0.514203 0.973641 0.637645 F\n0.014203 0.026359 0.862355 F\n0.236994 0.043418 0.266805 F\n0.931172 0.084175 0.381137 F\n0.492841 0.477605 0.640149 F\n0.922274 0.355096 0.580687 F\n0.007159 0.477605 0.140149 F\n0.736994 0.956582 0.233195 F\n0.507159 0.522395 0.359851 F\n0.288158 0.246478 0.014295 F\n0.211842 0.246478 0.514295 F\n0.711842 0.753522 0.985705 F\n0.577726 0.355096 0.080687 F\n0.759561 0.480476 0.261088 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Sb",
"F"
],
"chemical_system": "Ba-Ca-F-Sb",
"density": 4.377972092615164,
"density_atomic": 0.06100782366744461,
"volume": 655.6536128553141,
"volume_molar": 9.871095866043117,
"formula_full": "Ba4 Ca4 Sb4 F28",
"formula_reduced": "BaCaSbF7",
"formula_anonymous": "ABCD7",
"energy": -227.29679502000005,
"energy_per_atom": -5.682419875500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -214.36079502,
"band_gap": 4.388999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.675000Z",
"spacegroup": 14
},
{
"id": "mp-631512",
"created_at": "2022-09-04T14:46:12.879726Z",
"structure_string": "Ba1 Ca1 Ru2\n1.0\n0.000000 3.532630 3.532630\n3.532630 0.000000 3.532630\n3.532630 3.532630 0.000000\nBa Ca Ru\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Ru\n0.750000 0.750000 0.750000 Ru\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Ru"
],
"chemical_system": "Ba-Ca-Ru",
"density": 7.148055536577206,
"density_atomic": 0.04536652741197092,
"volume": 88.1707335383249,
"volume_molar": 13.274414207006135,
"formula_full": "Ba1 Ca1 Ru2",
"formula_reduced": "BaCaRu2",
"formula_anonymous": "ABC2",
"energy": -19.11527387,
"energy_per_atom": -4.7788184675,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.11527387,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0006272,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.713000Z",
"spacegroup": 216
},
{
"id": "mp-1517150",
"created_at": "2022-09-04T14:47:29.762687Z",
"structure_string": "Ba4 Ca4 Pr4 Sb4 O24\n1.0\n8.532515 0.000000 0.000000\n0.000000 8.522252 0.000000\n0.000000 0.000000 8.554035\nBa Ca Pr Sb 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 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.747778 0.744988 0.749180 Pr\n0.252222 0.255012 0.749180 Pr\n0.252222 0.744988 0.250820 Pr\n0.747778 0.255012 0.250820 Pr\n0.248633 0.256771 0.251519 Sb\n0.751367 0.743229 0.251519 Sb\n0.751367 0.256771 0.748481 Sb\n0.248633 0.743229 0.748481 Sb\n0.017278 0.223509 0.283201 O\n0.982722 0.776491 0.283201 O\n0.982722 0.223509 0.716799 O\n0.017278 0.776491 0.716799 O\n0.274196 0.022368 0.214517 O\n0.274196 0.977632 0.785482 O\n0.725804 0.977632 0.214517 O\n0.725804 0.022368 0.785482 O\n0.204909 0.300151 0.020582 O\n0.795091 0.300151 0.979418 O\n0.204909 0.699849 0.979418 O\n0.795091 0.699849 0.020582 O\n0.477176 0.302708 0.202305 O\n0.522824 0.697292 0.202305 O\n0.522824 0.302708 0.797695 O\n0.477176 0.697292 0.797695 O\n0.209374 0.481824 0.310443 O\n0.209374 0.518176 0.689557 O\n0.790626 0.518176 0.310443 O\n0.790626 0.481824 0.689557 O\n0.305458 0.209200 0.478803 O\n0.694542 0.209200 0.521197 O\n0.305458 0.790800 0.521197 O\n0.694542 0.790800 0.478803 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.7243656550713675,
"density_atomic": 0.0643068943235251,
"volume": 622.01728789392,
"volume_molar": 9.364689157126575,
"formula_full": "Ba4 Ca4 Pr4 Sb4 O24",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -288.7325086,
"energy_per_atom": -7.218312715000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -272.2445086,
"band_gap": 3.4194000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:08.744000Z",
"spacegroup": 16
},
{
"id": "mp-1521701",
"created_at": "2022-09-04T14:42:54.640113Z",
"structure_string": "Ba1 Ca1 Pr1 Sb1 O6\n1.0\n0.000000 -4.202735 -4.202735\n4.202735 0.000000 -4.202735\n4.202735 -4.202735 0.000000\nBa Ca Pr Sb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Pr\n0.500000 0.500000 0.500000 Sb\n0.736312 0.263688 0.263688 O\n0.263688 0.736312 0.736312 O\n0.736312 0.263688 0.736312 O\n0.263688 0.736312 0.263688 O\n0.736312 0.736312 0.263688 O\n0.263688 0.263688 0.736312 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.99575413108075,
"density_atomic": 0.06735564262140795,
"volume": 148.4656609425868,
"volume_molar": 8.94081108222692,
"formula_full": "Ba1 Ca1 Pr1 Sb1 O6",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.30980119,
"energy_per_atom": -7.130980119,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.18780119,
"band_gap": 2.9508,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.040000Z",
"spacegroup": 216
},
{
"id": "mp-1517193",
"created_at": "2022-09-04T14:47:46.225138Z",
"structure_string": "Ba1 Ca1 Pr1 Sb1 O6\n1.0\n0.000000 -4.313211 -4.313211\n4.313211 0.000000 -4.313211\n4.313211 -4.313211 0.000000\nBa Ca Pr 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 Pr\n0.500000 0.500000 0.500000 Sb\n0.731869 0.268131 0.268131 O\n0.268131 0.731869 0.731869 O\n0.731869 0.268131 0.731869 O\n0.268131 0.731869 0.268131 O\n0.731869 0.731869 0.268131 O\n0.268131 0.268131 0.731869 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Sb",
"O"
],
"chemical_system": "Ba-Ca-O-Pr-Sb",
"density": 5.546738905170036,
"density_atomic": 0.062311454946794076,
"volume": 160.4841358388872,
"volume_molar": 9.664580557687396,
"formula_full": "Ba1 Ca1 Pr1 Sb1 O6",
"formula_reduced": "BaCaPrSbO6",
"formula_anonymous": "ABCDE6",
"energy": -71.28854257,
"energy_per_atom": -7.128854257,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -67.16654257,
"band_gap": 3.1894,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:23.387000Z",
"spacegroup": 216
},
{
"id": "mp-1520023",
"created_at": "2022-09-04T14:42:28.344969Z",
"structure_string": "Ba1 Ca1 Pr1 Fe1 O6\n1.0\n0.000000 -4.184983 -4.184983\n4.184983 0.000000 -4.184983\n4.184983 -4.184983 0.000000\nBa Ca Pr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Fe\n0.774196 0.225804 0.225804 O\n0.225804 0.774196 0.774196 O\n0.774196 0.225804 0.774196 O\n0.225804 0.774196 0.225804 O\n0.774196 0.774196 0.225804 O\n0.225804 0.225804 0.774196 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Fe",
"O"
],
"chemical_system": "Ba-Ca-Fe-O-Pr",
"density": 5.325718273526546,
"density_atomic": 0.06821641779404966,
"volume": 146.59227680630678,
"volume_molar": 8.827993252564628,
"formula_full": "Ba1 Ca1 Pr1 Fe1 O6",
"formula_reduced": "BaCaPrFeO6",
"formula_anonymous": "ABCDE6",
"energy": -71.93327981,
"energy_per_atom": -7.193327981,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -65.55527981,
"band_gap": 0.2191999999999998,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.776000Z",
"spacegroup": 216
},
{
"id": "mp-1522866",
"created_at": "2022-09-04T14:47:26.849857Z",
"structure_string": "Ba4 Ca4 Pr4 Bi4 O24\n1.0\n8.700373 0.000000 0.000000\n0.000000 8.681889 0.000000\n0.000000 0.000000 8.721196\nBa Ca Pr 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 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ca\n0.500000 0.000000 0.000000 Ca\n0.000000 0.500000 0.000000 Ca\n0.000000 0.000000 0.500000 Ca\n0.247842 0.244582 0.249328 Pr\n0.752158 0.755418 0.249328 Pr\n0.752158 0.244582 0.750672 Pr\n0.247842 0.755418 0.750672 Pr\n0.749740 0.756426 0.750956 Bi\n0.250260 0.243574 0.750956 Bi\n0.250260 0.756426 0.249044 Bi\n0.749740 0.243574 0.249044 Bi\n0.985208 0.191492 0.302556 O\n0.014792 0.808508 0.302556 O\n0.014792 0.191492 0.697444 O\n0.985208 0.808508 0.697444 O\n0.295019 0.988357 0.182343 O\n0.295019 0.011643 0.817657 O\n0.704981 0.011643 0.182343 O\n0.704981 0.988357 0.817657 O\n0.188126 0.296002 0.986078 O\n0.811874 0.296002 0.013922 O\n0.188126 0.703998 0.013922 O\n0.811874 0.703998 0.986078 O\n0.510135 0.283867 0.214078 O\n0.489865 0.716133 0.214078 O\n0.489865 0.283867 0.785922 O\n0.510135 0.716133 0.785922 O\n0.222301 0.513661 0.291706 O\n0.222301 0.486339 0.708294 O\n0.777699 0.486339 0.291706 O\n0.777699 0.513661 0.708294 O\n0.301644 0.195313 0.513016 O\n0.698356 0.195313 0.486984 O\n0.301644 0.804687 0.486984 O\n0.698356 0.804687 0.513016 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Pr",
"density": 6.2844998016028715,
"density_atomic": 0.06072001126366471,
"volume": 658.7614061253688,
"volume_molar": 9.917884787356243,
"formula_full": "Ba4 Ca4 Pr4 Bi4 O24",
"formula_reduced": "BaCaPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -278.00118816,
"energy_per_atom": -6.950029704,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -261.51318816,
"band_gap": 1.6967999999999996,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:13.804000Z",
"spacegroup": 16
},
{
"id": "mp-1523003",
"created_at": "2022-09-04T14:43:05.246435Z",
"structure_string": "Ba2 Ca2 Pr2 Bi2 O12\n1.0\n6.080967 -0.008427 0.021842\n-0.003051 6.192945 -0.011149\n0.039627 -0.007821 8.720733\nBa Ca Pr Bi O\n2 2 2 2 12\ndirect\n0.993381 0.040321 0.250668 Ba\n0.006619 0.959679 0.749332 Ba\n0.511030 0.540434 0.253755 Ca\n0.488970 0.459566 0.746245 Ca\n0.500000 0.000000 -0.000000 Pr\n-0.000000 0.500000 0.500000 Pr\n-0.000000 0.500000 -0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.191354 0.218369 0.954908 O\n0.320835 0.707805 0.564044 O\n0.808646 0.781631 0.045092 O\n0.679165 0.292195 0.435956 O\n0.285784 0.686806 0.930524 O\n0.215239 0.194170 0.535033 O\n0.714216 0.313194 0.069476 O\n0.784761 0.805830 0.464967 O\n0.424594 0.928514 0.263741 O\n0.123571 0.487209 0.235152 O\n0.575406 0.071486 0.736259 O\n0.876429 0.512791 0.764848 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Pr",
"density": 6.303098439976541,
"density_atomic": 0.06089970886366304,
"volume": 328.4087949381541,
"volume_molar": 9.888619949697697,
"formula_full": "Ba2 Ca2 Pr2 Bi2 O12",
"formula_reduced": "BaCaPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -139.11445484,
"energy_per_atom": -6.955722742000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.87045484,
"band_gap": 1.6029,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 2.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.384000Z",
"spacegroup": 2
},
{
"id": "mp-1522981",
"created_at": "2022-09-04T14:47:15.965604Z",
"structure_string": "Ba1 Ca1 Pr1 Bi1 O6\n1.0\n0.000000 -4.414481 -4.414481\n4.414481 0.000000 -4.414481\n4.414481 -4.414481 -0.000000\nBa Ca Pr Bi O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Bi\n0.760974 0.239026 0.239026 O\n0.239026 0.760974 0.760974 O\n0.760974 0.239026 0.760974 O\n0.239026 0.760974 0.239026 O\n0.760974 0.760974 0.239026 O\n0.239026 0.239026 0.760974 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Ba",
"Ca",
"Pr",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Ca-O-Pr",
"density": 6.015474940038878,
"density_atomic": 0.05812072840264764,
"volume": 172.05565509644333,
"volume_molar": 10.361433735447932,
"formula_full": "Ba1 Ca1 Pr1 Bi1 O6",
"formula_reduced": "BaCaPrBiO6",
"formula_anonymous": "ABCDE6",
"energy": -68.15750334,
"energy_per_atom": -6.8157503340000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -64.03550334,
"band_gap": 2.095,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:01.140000Z",
"spacegroup": 216
},
{
"id": "mp-556122",
"created_at": "2022-09-04T14:39:22.058066Z",
"structure_string": "Ba4 Ca4 P16 O48\n1.0\n9.387506 0.000000 0.000000\n0.000000 7.355968 0.000000\n0.000000 7.079773 15.426048\nBa Ca P O\n4 4 16 48\ndirect\n0.891947 0.146805 0.367044 Ba\n0.391947 0.853195 0.132956 Ba\n0.108053 0.853195 0.632956 Ba\n0.608053 0.146805 0.867044 Ba\n0.764493 0.653512 0.844823 Ca\n0.235507 0.346488 0.155177 Ca\n0.264493 0.346488 0.655177 Ca\n0.735507 0.653512 0.344823 Ca\n0.519548 0.693891 0.672748 P\n0.101488 0.915993 0.822566 P\n0.980452 0.693891 0.172748 P\n0.898512 0.084007 0.177434 P\n0.480452 0.306109 0.327252 P\n0.337592 0.687843 0.939109 P\n0.748250 0.720117 0.043368 P\n0.019548 0.306109 0.827252 P\n0.398512 0.915993 0.322566 P\n0.662408 0.312157 0.060891 P\n0.251750 0.279883 0.956632 P\n0.837592 0.312157 0.560891 P\n0.601488 0.084007 0.677434 P\n0.162408 0.687843 0.439109 P\n0.248250 0.279883 0.456632 P\n0.751750 0.720117 0.543368 P\n0.499763 0.226182 0.691407 O\n0.225424 0.217370 0.051864 O\n0.903415 0.698060 0.087087 O\n0.684925 0.197897 0.587691 O\n0.394040 0.421335 0.247191 O\n0.686313 0.496049 0.089062 O\n0.105960 0.421335 0.747191 O\n0.500237 0.773818 0.308593 O\n0.813687 0.496049 0.589062 O\n0.652570 0.854115 0.066396 O\n0.313687 0.503951 0.910938 O\n0.988885 0.927725 0.153863 O\n0.868425 0.367824 0.832014 O\n0.657550 0.386773 0.963541 O\n0.274576 0.217370 0.551864 O\n0.605960 0.578665 0.752809 O\n0.725424 0.782630 0.448136 O\n0.315075 0.802103 0.412309 O\n0.157550 0.613227 0.536459 O\n0.000237 0.226182 0.191407 O\n0.631575 0.367824 0.332014 O\n0.847430 0.854115 0.566396 O\n0.131575 0.632176 0.167986 O\n0.457655 0.809480 0.885708 O\n0.202805 0.020532 0.748564 O\n0.542345 0.190520 0.114292 O\n0.342450 0.613227 0.036459 O\n0.403415 0.301940 0.412913 O\n0.894040 0.578665 0.252809 O\n0.596585 0.698060 0.587087 O\n0.297195 0.020532 0.248564 O\n0.815075 0.197897 0.087691 O\n0.797195 0.979468 0.251436 O\n0.702805 0.979468 0.751436 O\n0.511115 0.927725 0.653863 O\n0.042345 0.809480 0.385708 O\n0.152570 0.145885 0.433604 O\n0.774576 0.782630 0.948136 O\n0.488885 0.072275 0.346137 O\n0.011115 0.072275 0.846137 O\n0.184925 0.802103 0.912309 O\n0.842450 0.386773 0.463541 O\n0.999763 0.773818 0.808593 O\n0.096585 0.301940 0.912913 O\n0.368425 0.632176 0.667986 O\n0.186313 0.503951 0.410938 O\n0.957655 0.190520 0.614292 O\n0.347430 0.145885 0.933604 O\n",
"nsites": 72,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P",
"density": 3.07587845729179,
"density_atomic": 0.06759082683143901,
"volume": 1065.2333071698736,
"volume_molar": 8.909701275024023,
"formula_full": "Ba4 Ca4 P16 O48",
"formula_reduced": "BaCa(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -555.28770237,
"energy_per_atom": -7.712329199583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -522.31170237,
"band_gap": 5.7468,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003123,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.294000Z",
"spacegroup": 14
},
{
"id": "mp-1102214",
"created_at": "2022-09-04T14:40:40.397478Z",
"structure_string": "Ba4 Ca4 Pb4\n1.0\n5.394733 0.000000 0.000000\n0.000000 8.956175 0.000000\n0.000000 0.000000 9.837080\nBa Ca Pb\n4 4 4\ndirect\n0.250000 0.521314 0.317637 Ba\n0.250000 0.021314 0.182363 Ba\n0.750000 0.478686 0.682363 Ba\n0.750000 0.978686 0.817637 Ba\n0.250000 0.644744 0.929688 Ca\n0.250000 0.144744 0.570312 Ca\n0.750000 0.355256 0.070312 Ca\n0.750000 0.855256 0.429688 Ca\n0.250000 0.274397 0.891977 Pb\n0.250000 0.774397 0.608023 Pb\n0.750000 0.725603 0.108023 Pb\n0.750000 0.225603 0.391977 Pb\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Ca",
"Pb"
],
"chemical_system": "Ba-Ca-Pb",
"density": 5.374836841505099,
"density_atomic": 0.02524774043454704,
"volume": 475.29005738589325,
"volume_molar": 23.85219689505272,
"formula_full": "Ba4 Ca4 Pb4",
"formula_reduced": "BaCaPb",
"formula_anonymous": "ABC",
"energy": -37.64177749,
"energy_per_atom": -3.1368147908333337,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.64177749,
"band_gap": 0.2152000000000002,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0013252,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.138000Z",
"spacegroup": 62
},
{
"id": "mp-1019543",
"created_at": "2022-09-04T14:40:32.875518Z",
"structure_string": "Ba8 Ca8 P16 O56\n1.0\n10.741024 0.000000 0.000000\n0.000000 9.662500 0.000000\n0.000000 1.024020 12.190152\nBa Ca P O\n8 8 16 56\ndirect\n0.807179 0.591593 0.343327 Ba\n0.307179 0.908407 0.656673 Ba\n0.192821 0.408407 0.656673 Ba\n0.692821 0.091593 0.343327 Ba\n0.514387 0.776472 0.084067 Ba\n0.014387 0.723528 0.915933 Ba\n0.485613 0.223528 0.915933 Ba\n0.985613 0.276472 0.084067 Ba\n0.152944 0.672261 0.217766 Ca\n0.652944 0.827739 0.782234 Ca\n0.847056 0.327739 0.782234 Ca\n0.347056 0.172261 0.217766 Ca\n0.576781 0.489718 0.652135 Ca\n0.076781 0.010282 0.347865 Ca\n0.423219 0.510282 0.347865 Ca\n0.923219 0.989718 0.652135 Ca\n0.091927 0.744305 0.502641 P\n0.591927 0.755695 0.497359 P\n0.908073 0.255695 0.497359 P\n0.408073 0.244305 0.502641 P\n0.895405 0.617090 0.656508 P\n0.395405 0.882910 0.343492 P\n0.104595 0.382910 0.343492 P\n0.604595 0.117090 0.656508 P\n0.861556 0.886937 0.158726 P\n0.361556 0.613063 0.841274 P\n0.138444 0.113063 0.841274 P\n0.638444 0.386937 0.158726 P\n0.771404 0.028459 0.939065 P\n0.271404 0.471541 0.060935 P\n0.228596 0.971541 0.060935 P\n0.728596 0.528459 0.939065 P\n0.207410 0.672282 0.550417 O\n0.707410 0.827718 0.449583 O\n0.792590 0.327718 0.449583 O\n0.292590 0.172282 0.550417 O\n0.074693 0.757857 0.377441 O\n0.574693 0.742143 0.622559 O\n0.925307 0.242143 0.622559 O\n0.425307 0.257857 0.377441 O\n0.074969 0.888589 0.545843 O\n0.574969 0.611411 0.454157 O\n0.925031 0.111411 0.454157 O\n0.425031 0.388589 0.545843 O\n0.969573 0.650143 0.540305 O\n0.469573 0.849857 0.459695 O\n0.030427 0.349857 0.459695 O\n0.530427 0.150143 0.540305 O\n0.785759 0.532426 0.621560 O\n0.285759 0.967574 0.378440 O\n0.214241 0.467574 0.378440 O\n0.714241 0.032426 0.621560 O\n0.863985 0.755647 0.703680 O\n0.363985 0.744353 0.296320 O\n0.136015 0.244353 0.296320 O\n0.636015 0.255647 0.703680 O\n0.981960 0.529800 0.734987 O\n0.481960 0.970200 0.265013 O\n0.018040 0.470200 0.265013 O\n0.518040 0.029800 0.734987 O\n0.902186 0.009052 0.224799 O\n0.402186 0.490948 0.775201 O\n0.097814 0.990948 0.775201 O\n0.597814 0.509052 0.224799 O\n0.730494 0.837832 0.190556 O\n0.230494 0.662168 0.809444 O\n0.269506 0.162168 0.809444 O\n0.769506 0.337832 0.190556 O\n0.955085 0.767211 0.159572 O\n0.455085 0.732789 0.840428 O\n0.044915 0.232789 0.840428 O\n0.544915 0.267211 0.159572 O\n0.864520 0.950933 0.030235 O\n0.364520 0.549067 0.969765 O\n0.135480 0.049067 0.969765 O\n0.635480 0.450933 0.030235 O\n0.784804 0.185134 0.946344 O\n0.284804 0.314866 0.053656 O\n0.215196 0.814866 0.053656 O\n0.715196 0.685134 0.946344 O\n0.822393 0.978816 0.831969 O\n0.322393 0.521184 0.168031 O\n0.177607 0.021184 0.168031 O\n0.677607 0.478816 0.831969 O\n0.637225 0.978619 0.959213 O\n0.137225 0.521381 0.040787 O\n0.362775 0.021381 0.040787 O\n0.862775 0.478619 0.959213 O\n",
"nsites": 88,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"P",
"O"
],
"chemical_system": "Ba-Ca-O-P",
"density": 3.689203872609111,
"density_atomic": 0.06955660196333695,
"volume": 1265.1566855779486,
"volume_molar": 8.657899595460758,
"formula_full": "Ba8 Ca8 P16 O56",
"formula_reduced": "BaCaP2O7",
"formula_anonymous": "ABC2D7",
"energy": -678.13339882,
"energy_per_atom": -7.706061350227273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -639.66139882,
"band_gap": 5.1505,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.51e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:06.957000Z",
"spacegroup": 14
}
]
}