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=10405",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formula_anonymous&page=10403",
"results": [
{
"id": "mp-1037905",
"created_at": "2022-09-04T14:40:28.223924Z",
"structure_string": "Ba1 Ca1 Mg30 O32\n1.0\n8.683696 -0.000000 0.000000\n0.000000 8.698518 0.000000\n0.000000 0.000000 8.698518\nBa Ca Mg O\n1 1 30 32\ndirect\n-0.000000 0.500000 0.500000 Ba\n-0.000000 0.000000 0.000000 Ca\n-0.000000 0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.245693 0.245693 Mg\n-0.000000 0.245693 0.754307 Mg\n-0.000000 0.754307 0.245693 Mg\n-0.000000 0.754307 0.754307 Mg\n0.500000 0.249712 0.249712 Mg\n0.500000 0.249712 0.750288 Mg\n0.500000 0.750288 0.249712 Mg\n0.500000 0.750288 0.750288 Mg\n0.253384 0.000000 0.252639 Mg\n0.253384 0.000000 0.747361 Mg\n0.257430 0.500000 0.242729 Mg\n0.257430 0.500000 0.757271 Mg\n0.746616 0.000000 0.252639 Mg\n0.746616 0.000000 0.747361 Mg\n0.742570 0.500000 0.242729 Mg\n0.742570 0.500000 0.757271 Mg\n0.253384 0.252639 0.000000 Mg\n0.257430 0.242729 0.500000 Mg\n0.253384 0.747361 0.000000 Mg\n0.257430 0.757271 0.500000 Mg\n0.746616 0.252639 0.000000 Mg\n0.742570 0.242729 0.500000 Mg\n0.746616 0.747361 0.000000 Mg\n0.742570 0.757271 0.500000 Mg\n0.262595 0.000000 0.000000 O\n0.258093 0.000000 0.500000 O\n0.258093 0.500000 0.000000 O\n0.279042 0.500000 0.500000 O\n0.737405 0.000000 0.000000 O\n0.741907 0.000000 0.500000 O\n0.741907 0.500000 0.000000 O\n0.720958 0.500000 0.500000 O\n0.249663 0.250345 0.250345 O\n0.249663 0.250345 0.749655 O\n0.249663 0.749655 0.250345 O\n0.249663 0.749655 0.749655 O\n0.750337 0.250345 0.250345 O\n0.750337 0.250345 0.749655 O\n0.750337 0.749655 0.250345 O\n0.750337 0.749655 0.749655 O\n-0.000000 0.000000 0.257621 O\n-0.000000 0.000000 0.742379 O\n-0.000000 0.500000 0.222203 O\n-0.000000 0.500000 0.777797 O\n0.500000 0.000000 0.250940 O\n0.500000 0.000000 0.749060 O\n0.500000 0.500000 0.244357 O\n0.500000 0.500000 0.755643 O\n-0.000000 0.257621 0.000000 O\n-0.000000 0.222203 0.500000 O\n-0.000000 0.742379 0.000000 O\n-0.000000 0.777797 0.500000 O\n0.500000 0.250940 0.000000 O\n0.500000 0.244357 0.500000 O\n0.500000 0.749060 0.000000 O\n0.500000 0.755643 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Ca",
"Mg",
"O"
],
"chemical_system": "Ba-Ca-Mg-O",
"density": 3.5850420495533837,
"density_atomic": 0.09740580273440953,
"volume": 657.0450445801971,
"volume_molar": 6.182527725191285,
"formula_full": "Ba1 Ca1 Mg30 O32",
"formula_reduced": "BaCaMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -399.88503866,
"energy_per_atom": -6.2482037290625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -377.90103866,
"band_gap": 4.0061,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.856000Z",
"spacegroup": 123
},
{
"id": "mp-1038657",
"created_at": "2022-09-04T14:40:23.651713Z",
"structure_string": "Sr1 Mg30 Bi1 O32\n1.0\n8.700861 0.000000 0.000000\n0.000000 8.700861 0.000000\n0.000000 0.000000 8.796679\nSr Mg Bi O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Sr\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.262073 0.247714 Mg\n0.000000 0.262073 0.752286 Mg\n0.000000 0.737927 0.247714 Mg\n0.000000 0.737927 0.752286 Mg\n0.500000 0.251193 0.249646 Mg\n0.500000 0.251193 0.750354 Mg\n0.500000 0.748807 0.249646 Mg\n0.500000 0.748807 0.750354 Mg\n0.262073 0.000000 0.247714 Mg\n0.262073 0.000000 0.752286 Mg\n0.251193 0.500000 0.249646 Mg\n0.251193 0.500000 0.750354 Mg\n0.737927 0.000000 0.247714 Mg\n0.737927 0.000000 0.752286 Mg\n0.748807 0.500000 0.249646 Mg\n0.748807 0.500000 0.750354 Mg\n0.255781 0.255781 0.000000 Mg\n0.256915 0.256915 0.500000 Mg\n0.255781 0.744219 0.000000 Mg\n0.256915 0.743085 0.500000 Mg\n0.744219 0.255781 0.000000 Mg\n0.743085 0.256915 0.500000 Mg\n0.744219 0.744219 0.000000 Mg\n0.743085 0.743085 0.500000 Mg\n0.000000 0.000000 0.500000 Bi\n0.271213 0.000000 0.000000 O\n0.270428 0.000000 0.500000 O\n0.253449 0.500000 0.000000 O\n0.253036 0.500000 0.500000 O\n0.728787 0.000000 0.000000 O\n0.729572 0.000000 0.500000 O\n0.746551 0.500000 0.000000 O\n0.746964 0.500000 0.500000 O\n0.248437 0.248437 0.250487 O\n0.248437 0.248437 0.749513 O\n0.248437 0.751563 0.250487 O\n0.248437 0.751563 0.749513 O\n0.751563 0.248437 0.250487 O\n0.751563 0.248437 0.749513 O\n0.751563 0.751563 0.250487 O\n0.751563 0.751563 0.749513 O\n0.000000 0.000000 0.250767 O\n0.000000 0.000000 0.749233 O\n0.000000 0.500000 0.250876 O\n0.000000 0.500000 0.749124 O\n0.500000 0.000000 0.250876 O\n0.500000 0.000000 0.749124 O\n0.500000 0.500000 0.250535 O\n0.500000 0.500000 0.749465 O\n0.000000 0.271213 0.000000 O\n0.000000 0.270428 0.500000 O\n0.000000 0.728787 0.000000 O\n0.000000 0.729572 0.500000 O\n0.500000 0.253449 0.000000 O\n0.500000 0.253036 0.500000 O\n0.500000 0.746551 0.000000 O\n0.500000 0.746964 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Mg",
"Bi",
"O"
],
"chemical_system": "Bi-Mg-O-Sr",
"density": 3.834302015497186,
"density_atomic": 0.09610296087807454,
"volume": 665.9524265979334,
"volume_molar": 6.266342581931754,
"formula_full": "Sr1 Mg30 Bi1 O32",
"formula_reduced": "SrMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -395.98362086,
"energy_per_atom": -6.1872440759375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -373.99962086,
"band_gap": 0.1379999999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028698,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:46.311000Z",
"spacegroup": 123
},
{
"id": "mp-1039633",
"created_at": "2022-09-04T14:40:24.707646Z",
"structure_string": "Cs1 Mg30 Cr1 O32\n1.0\n8.665357 0.000000 0.000000\n0.000000 8.665357 0.000000\n0.000000 0.000000 8.666434\nCs Mg Cr O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Cs\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.252331 0.252331 0.000000 Mg\n0.252331 0.747669 0.000000 Mg\n0.747669 0.252331 0.000000 Mg\n0.747669 0.747669 0.000000 Mg\n0.249358 0.249358 0.500000 Mg\n0.249358 0.750642 0.500000 Mg\n0.750642 0.249358 0.500000 Mg\n0.750642 0.750642 0.500000 Mg\n0.000000 0.253591 0.254967 Mg\n0.000000 0.746409 0.254967 Mg\n0.500000 0.248139 0.251453 Mg\n0.500000 0.751861 0.251453 Mg\n0.000000 0.253591 0.745033 Mg\n0.000000 0.746409 0.745033 Mg\n0.500000 0.248139 0.748547 Mg\n0.500000 0.751861 0.748547 Mg\n0.253591 0.000000 0.254967 Mg\n0.248139 0.500000 0.251453 Mg\n0.746409 0.000000 0.254967 Mg\n0.751861 0.500000 0.251453 Mg\n0.253591 0.000000 0.745033 Mg\n0.248139 0.500000 0.748547 Mg\n0.746409 0.000000 0.745033 Mg\n0.751861 0.500000 0.748547 Mg\n0.500000 0.500000 0.000000 Cr\n0.000000 0.000000 0.285071 O\n0.000000 0.500000 0.255882 O\n0.500000 0.000000 0.255882 O\n0.500000 0.500000 0.242238 O\n0.000000 0.000000 0.714929 O\n0.000000 0.500000 0.744118 O\n0.500000 0.000000 0.744118 O\n0.500000 0.500000 0.757762 O\n0.250449 0.250449 0.248917 O\n0.250449 0.749551 0.248917 O\n0.749551 0.250449 0.248917 O\n0.749551 0.749551 0.248917 O\n0.250449 0.250449 0.751083 O\n0.250449 0.749551 0.751083 O\n0.749551 0.250449 0.751083 O\n0.749551 0.749551 0.751083 O\n0.000000 0.285829 0.000000 O\n0.000000 0.714171 0.000000 O\n0.500000 0.263899 0.000000 O\n0.500000 0.736101 0.000000 O\n0.000000 0.257924 0.500000 O\n0.000000 0.742076 0.500000 O\n0.500000 0.254601 0.500000 O\n0.500000 0.745399 0.500000 O\n0.285829 0.000000 0.000000 O\n0.263899 0.500000 0.000000 O\n0.714171 0.000000 0.000000 O\n0.736101 0.500000 0.000000 O\n0.257924 0.000000 0.500000 O\n0.254601 0.500000 0.500000 O\n0.742076 0.000000 0.500000 O\n0.745399 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Cr",
"O"
],
"chemical_system": "Cr-Cs-Mg-O",
"density": 3.6388581177306163,
"density_atomic": 0.09834824639266877,
"volume": 650.7487662207141,
"volume_molar": 6.123282296214802,
"formula_full": "Cs1 Mg30 Cr1 O32",
"formula_reduced": "CsMg30CrO32",
"formula_anonymous": "ABC30D32",
"energy": -400.64080173,
"energy_per_atom": -6.26001252703125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.65780173,
"band_gap": 2.6196,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 3.0059911,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:57.039000Z",
"spacegroup": 123
},
{
"id": "mp-1038197",
"created_at": "2022-09-04T14:40:21.405174Z",
"structure_string": "Rb1 Mg30 Al1 O32\n1.0\n8.603298 0.000000 0.000000\n0.000000 8.603298 0.000000\n0.000000 0.000000 8.614000\nRb Mg Al O\n1 30 1 32\ndirect\n0.500000 0.500000 0.000000 Rb\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.248754 0.248754 0.000000 Mg\n0.248754 0.751246 0.000000 Mg\n0.751246 0.248754 0.000000 Mg\n0.751246 0.751246 0.000000 Mg\n0.251142 0.251142 0.500000 Mg\n0.251142 0.748858 0.500000 Mg\n0.748858 0.251142 0.500000 Mg\n0.748858 0.748858 0.500000 Mg\n0.000000 0.251337 0.250566 Mg\n0.000000 0.748663 0.250566 Mg\n0.500000 0.248453 0.253123 Mg\n0.500000 0.751547 0.253123 Mg\n0.000000 0.251337 0.749434 Mg\n0.000000 0.748663 0.749434 Mg\n0.500000 0.248453 0.746877 Mg\n0.500000 0.751547 0.746877 Mg\n0.251337 0.000000 0.250566 Mg\n0.248453 0.500000 0.253123 Mg\n0.748663 0.000000 0.250566 Mg\n0.751547 0.500000 0.253123 Mg\n0.251337 0.000000 0.749434 Mg\n0.248453 0.500000 0.746877 Mg\n0.748663 0.000000 0.749434 Mg\n0.751547 0.500000 0.746877 Mg\n0.000000 0.000000 0.000000 Al\n0.000000 0.000000 0.236608 O\n0.000000 0.500000 0.253420 O\n0.500000 0.000000 0.253420 O\n0.500000 0.500000 0.278696 O\n0.000000 0.000000 0.763392 O\n0.000000 0.500000 0.746580 O\n0.500000 0.000000 0.746580 O\n0.500000 0.500000 0.721304 O\n0.249842 0.249842 0.249073 O\n0.249842 0.750158 0.249073 O\n0.750158 0.249842 0.249073 O\n0.750158 0.750158 0.249073 O\n0.249842 0.249842 0.750927 O\n0.249842 0.750158 0.750927 O\n0.750158 0.249842 0.750927 O\n0.750158 0.750158 0.750927 O\n0.000000 0.229077 0.000000 O\n0.000000 0.770923 0.000000 O\n0.500000 0.219870 0.000000 O\n0.500000 0.780130 0.000000 O\n0.000000 0.245889 0.500000 O\n0.000000 0.754111 0.500000 O\n0.500000 0.243746 0.500000 O\n0.500000 0.756254 0.500000 O\n0.229077 0.000000 0.000000 O\n0.219870 0.500000 0.000000 O\n0.770923 0.000000 0.000000 O\n0.780130 0.500000 0.000000 O\n0.245889 0.000000 0.500000 O\n0.243746 0.500000 0.500000 O\n0.754111 0.000000 0.500000 O\n0.756254 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Rb",
"density": 3.5253177760066317,
"density_atomic": 0.1003795337606498,
"volume": 637.5801680111898,
"volume_molar": 5.999371121168491,
"formula_full": "Rb1 Mg30 Al1 O32",
"formula_reduced": "RbMg30AlO32",
"formula_anonymous": "ABC30D32",
"energy": -400.06218216,
"energy_per_atom": -6.25097159625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.07818216,
"band_gap": 3.7936,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004786,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.620000Z",
"spacegroup": 123
},
{
"id": "mp-1037072",
"created_at": "2022-09-04T14:40:09.879367Z",
"structure_string": "Sr1 Y1 Mg30 O32\n1.0\n8.667520 0.000000 0.000000\n0.000000 8.667520 0.000000\n0.000000 0.000000 8.745724\nSr Y Mg O\n1 1 30 32\ndirect\n0.000000 0.000000 0.500000 Sr\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.261463 0.251827 Mg\n0.000000 0.261463 0.748173 Mg\n0.000000 0.738537 0.251827 Mg\n0.000000 0.738537 0.748173 Mg\n0.500000 0.251550 0.250636 Mg\n0.500000 0.251550 0.749364 Mg\n0.500000 0.748450 0.250636 Mg\n0.500000 0.748450 0.749364 Mg\n0.261463 0.000000 0.251827 Mg\n0.261463 0.000000 0.748173 Mg\n0.251550 0.500000 0.250636 Mg\n0.251550 0.500000 0.749364 Mg\n0.738537 0.000000 0.251827 Mg\n0.738537 0.000000 0.748173 Mg\n0.748450 0.500000 0.250636 Mg\n0.748450 0.500000 0.749364 Mg\n0.256818 0.256818 0.000000 Mg\n0.256066 0.256066 0.500000 Mg\n0.256818 0.743182 0.000000 Mg\n0.256066 0.743934 0.500000 Mg\n0.743182 0.256818 0.000000 Mg\n0.743934 0.256066 0.500000 Mg\n0.743182 0.743182 0.000000 Mg\n0.743934 0.743934 0.500000 Mg\n0.260530 0.000000 0.000000 O\n0.270972 0.000000 0.500000 O\n0.251710 0.500000 0.000000 O\n0.253590 0.500000 0.500000 O\n0.739470 0.000000 0.000000 O\n0.729028 0.000000 0.500000 O\n0.748290 0.500000 0.000000 O\n0.746410 0.500000 0.500000 O\n0.249175 0.249175 0.249838 O\n0.249175 0.249175 0.750162 O\n0.249175 0.750825 0.249838 O\n0.249175 0.750825 0.750162 O\n0.750825 0.249175 0.249838 O\n0.750825 0.249175 0.750162 O\n0.750825 0.750825 0.249838 O\n0.750825 0.750825 0.750162 O\n0.000000 0.000000 0.242421 O\n0.000000 0.000000 0.757579 O\n0.000000 0.500000 0.247209 O\n0.000000 0.500000 0.752791 O\n0.500000 0.000000 0.247209 O\n0.500000 0.000000 0.752791 O\n0.500000 0.500000 0.249140 O\n0.500000 0.500000 0.750860 O\n0.000000 0.260530 0.000000 O\n0.000000 0.270972 0.500000 O\n0.000000 0.739470 0.000000 O\n0.000000 0.729028 0.500000 O\n0.500000 0.251710 0.000000 O\n0.500000 0.253590 0.500000 O\n0.500000 0.748290 0.000000 O\n0.500000 0.746410 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Mg",
"O"
],
"chemical_system": "Mg-O-Sr-Y",
"density": 3.582899978030424,
"density_atomic": 0.09740797197022433,
"volume": 657.0304124549839,
"volume_molar": 6.182390042819953,
"formula_full": "Sr1 Y1 Mg30 O32",
"formula_reduced": "SrYMg30O32",
"formula_anonymous": "ABC30D32",
"energy": -405.3828419,
"energy_per_atom": -6.3341069046875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -383.3988419,
"band_gap": 0.3497000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002777,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.822000Z",
"spacegroup": 123
},
{
"id": "mp-1038632",
"created_at": "2022-09-04T14:40:14.760704Z",
"structure_string": "Ba1 Mg30 Bi1 O32\n1.0\n8.764600 0.000000 0.000000\n-0.000000 8.773348 -0.000000\n0.000000 0.000000 8.773348\nBa Mg Bi O\n1 30 1 32\ndirect\n-0.000000 -0.000000 0.000000 Ba\n-0.000000 -0.000000 0.500000 Mg\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n0.500000 -0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n-0.000000 0.250231 0.250231 Mg\n-0.000000 0.250231 0.749769 Mg\n-0.000000 0.749769 0.250231 Mg\n-0.000000 0.749769 0.749769 Mg\n0.500000 0.249747 0.249747 Mg\n0.500000 0.249747 0.750253 Mg\n0.500000 0.750253 0.249747 Mg\n0.500000 0.750253 0.750253 Mg\n0.258706 -0.000000 0.256754 Mg\n0.258706 -0.000000 0.743246 Mg\n0.258091 0.500000 0.243281 Mg\n0.258091 0.500000 0.756719 Mg\n0.741294 -0.000000 0.256754 Mg\n0.741294 -0.000000 0.743246 Mg\n0.741909 0.500000 0.243281 Mg\n0.741909 0.500000 0.756719 Mg\n0.258706 0.256754 0.000000 Mg\n0.258091 0.243281 0.500000 Mg\n0.258706 0.743246 0.000000 Mg\n0.258091 0.756719 0.500000 Mg\n0.741294 0.256754 0.000000 Mg\n0.741909 0.243281 0.500000 Mg\n0.741294 0.743246 0.000000 Mg\n0.741909 0.756719 0.500000 Mg\n-0.000000 0.500000 0.500000 Bi\n0.278823 -0.000000 0.000000 O\n0.258684 -0.000000 0.500000 O\n0.258684 0.500000 0.000000 O\n0.268388 0.500000 0.500000 O\n0.721177 -0.000000 0.000000 O\n0.741316 -0.000000 0.500000 O\n0.741316 0.500000 0.000000 O\n0.731612 0.500000 0.500000 O\n0.248979 0.250436 0.250436 O\n0.248979 0.250436 0.749564 O\n0.248979 0.749564 0.250436 O\n0.248979 0.749564 0.749564 O\n0.751021 0.250436 0.250436 O\n0.751021 0.250436 0.749564 O\n0.751021 0.749564 0.250436 O\n0.751021 0.749564 0.749564 O\n-0.000000 -0.000000 0.277199 O\n-0.000000 -0.000000 0.722801 O\n-0.000000 0.500000 0.236022 O\n-0.000000 0.500000 0.763978 O\n0.500000 -0.000000 0.255921 O\n0.500000 -0.000000 0.744079 O\n0.500000 0.500000 0.248720 O\n0.500000 0.500000 0.751280 O\n-0.000000 0.277199 0.000000 O\n-0.000000 0.236022 0.500000 O\n-0.000000 0.722801 0.000000 O\n-0.000000 0.763978 0.500000 O\n0.500000 0.255921 0.000000 O\n0.500000 0.248720 0.500000 O\n0.500000 0.744079 0.000000 O\n0.500000 0.751280 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"Bi",
"O"
],
"chemical_system": "Ba-Bi-Mg-O",
"density": 3.9073571671129894,
"density_atomic": 0.09486743556739287,
"volume": 674.625593252545,
"volume_molar": 6.347953566977081,
"formula_full": "Ba1 Mg30 Bi1 O32",
"formula_reduced": "BaMg30BiO32",
"formula_anonymous": "ABC30D32",
"energy": -393.91163378,
"energy_per_atom": -6.1548692778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -371.92763378,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.080000Z",
"spacegroup": 123
},
{
"id": "mp-1038237",
"created_at": "2022-09-04T14:40:08.280353Z",
"structure_string": "Mg30 Ti1 Al1 O32\n1.0\n8.529538 0.000000 0.000000\n0.000000 8.529538 0.000000\n0.000000 0.000000 8.523112\nMg Ti Al O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.250210 0.000000 0.251538 Mg\n0.250210 0.000000 0.748462 Mg\n0.749790 0.000000 0.251538 Mg\n0.749790 0.000000 0.748462 Mg\n0.250094 0.500000 0.250481 Mg\n0.250094 0.500000 0.749519 Mg\n0.749906 0.500000 0.250481 Mg\n0.749906 0.500000 0.749519 Mg\n0.000000 0.250210 0.251538 Mg\n0.000000 0.250210 0.748462 Mg\n0.500000 0.250094 0.250481 Mg\n0.500000 0.250094 0.749519 Mg\n0.000000 0.749790 0.251538 Mg\n0.000000 0.749790 0.748462 Mg\n0.500000 0.749906 0.250481 Mg\n0.500000 0.749906 0.749519 Mg\n0.250410 0.250410 0.000000 Mg\n0.250505 0.250505 0.500000 Mg\n0.749590 0.250410 0.000000 Mg\n0.749495 0.250505 0.500000 Mg\n0.250410 0.749590 0.000000 Mg\n0.250505 0.749495 0.500000 Mg\n0.749590 0.749590 0.000000 Mg\n0.749495 0.749495 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Al\n0.000000 0.237073 0.000000 O\n0.000000 0.259574 0.500000 O\n0.500000 0.248161 0.000000 O\n0.500000 0.250952 0.500000 O\n0.000000 0.762927 0.000000 O\n0.000000 0.740426 0.500000 O\n0.500000 0.751839 0.000000 O\n0.500000 0.749048 0.500000 O\n0.249718 0.249718 0.249416 O\n0.249718 0.249718 0.750584 O\n0.750282 0.249718 0.249416 O\n0.750282 0.249718 0.750584 O\n0.249718 0.750282 0.249416 O\n0.249718 0.750282 0.750584 O\n0.750282 0.750282 0.249416 O\n0.750282 0.750282 0.750584 O\n0.000000 0.000000 0.224079 O\n0.000000 0.000000 0.775921 O\n0.500000 0.000000 0.245726 O\n0.500000 0.000000 0.754274 O\n0.000000 0.500000 0.245726 O\n0.000000 0.500000 0.754274 O\n0.500000 0.500000 0.248634 O\n0.500000 0.500000 0.751366 O\n0.237073 0.000000 0.000000 O\n0.259574 0.000000 0.500000 O\n0.762927 0.000000 0.000000 O\n0.740426 0.000000 0.500000 O\n0.248161 0.500000 0.000000 O\n0.250952 0.500000 0.500000 O\n0.751839 0.500000 0.000000 O\n0.749048 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Al",
"O"
],
"chemical_system": "Al-Mg-O-Ti",
"density": 3.5241059444066676,
"density_atomic": 0.10321213501254604,
"volume": 620.0821249576944,
"volume_molar": 5.834721623836164,
"formula_full": "Mg30 Ti1 Al1 O32",
"formula_reduced": "Mg30TiAlO32",
"formula_anonymous": "ABC30D32",
"energy": -409.21184684,
"energy_per_atom": -6.393935106875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.22784684,
"band_gap": 0.2117000000000004,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.7277287,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.768000Z",
"spacegroup": 123
},
{
"id": "mp-1038041",
"created_at": "2022-09-04T14:40:16.971057Z",
"structure_string": "Cs1 Mg30 Mn1 O32\n1.0\n8.693829 0.000000 0.000000\n0.000000 8.693829 0.000000\n0.000000 0.000000 8.615017\nCs Mg Mn O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Cs\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.259236 0.000000 0.248259 Mg\n0.259236 0.000000 0.751741 Mg\n0.740764 0.000000 0.248259 Mg\n0.740764 0.000000 0.751741 Mg\n0.250927 0.500000 0.250349 Mg\n0.250927 0.500000 0.749651 Mg\n0.749073 0.500000 0.250349 Mg\n0.749073 0.500000 0.749651 Mg\n0.000000 0.259236 0.248259 Mg\n0.000000 0.259236 0.751741 Mg\n0.500000 0.250927 0.250349 Mg\n0.500000 0.250927 0.749651 Mg\n0.000000 0.740764 0.248259 Mg\n0.000000 0.740764 0.751741 Mg\n0.500000 0.749073 0.250349 Mg\n0.500000 0.749073 0.749651 Mg\n0.251174 0.251174 0.000000 Mg\n0.255208 0.255208 0.500000 Mg\n0.748826 0.251174 0.000000 Mg\n0.744792 0.255208 0.500000 Mg\n0.251174 0.748826 0.000000 Mg\n0.255208 0.744792 0.500000 Mg\n0.748826 0.748826 0.000000 Mg\n0.744792 0.744792 0.500000 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.252823 0.000000 O\n0.000000 0.284969 0.500000 O\n0.500000 0.250978 0.000000 O\n0.500000 0.257095 0.500000 O\n0.000000 0.747177 0.000000 O\n0.000000 0.715031 0.500000 O\n0.500000 0.749022 0.000000 O\n0.500000 0.742905 0.500000 O\n0.248831 0.248831 0.249845 O\n0.248831 0.248831 0.750155 O\n0.751169 0.248831 0.249845 O\n0.751169 0.248831 0.750155 O\n0.248831 0.751169 0.249845 O\n0.248831 0.751169 0.750155 O\n0.751169 0.751169 0.249845 O\n0.751169 0.751169 0.750155 O\n0.000000 0.000000 0.212891 O\n0.000000 0.000000 0.787109 O\n0.500000 0.000000 0.241578 O\n0.500000 0.000000 0.758422 O\n0.000000 0.500000 0.241578 O\n0.000000 0.500000 0.758422 O\n0.500000 0.500000 0.247219 O\n0.500000 0.500000 0.752781 O\n0.252823 0.000000 0.000000 O\n0.284969 0.000000 0.500000 O\n0.747177 0.000000 0.000000 O\n0.715031 0.000000 0.500000 O\n0.250978 0.500000 0.000000 O\n0.257095 0.500000 0.500000 O\n0.749022 0.500000 0.000000 O\n0.742905 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Cs",
"Mg",
"Mn",
"O"
],
"chemical_system": "Cs-Mg-Mn-O",
"density": 3.6441411334381377,
"density_atomic": 0.0982882602048205,
"volume": 651.1459239041567,
"volume_molar": 6.127019389142313,
"formula_full": "Cs1 Mg30 Mn1 O32",
"formula_reduced": "CsMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -400.00541975,
"energy_per_atom": -6.25008468359375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.35341975,
"band_gap": 1.8102,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.00535,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.411000Z",
"spacegroup": 123
},
{
"id": "mp-1037311",
"created_at": "2022-09-04T14:40:15.806374Z",
"structure_string": "Mg30 Ti1 Cu1 O32\n1.0\n8.537441 0.000000 0.000000\n0.000000 8.537441 0.000000\n0.000000 0.000000 8.532892\nMg Ti Cu O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.251554 0.000000 0.245387 Mg\n0.251554 0.000000 0.754613 Mg\n0.748446 0.000000 0.245387 Mg\n0.748446 0.000000 0.754613 Mg\n0.250057 0.500000 0.249026 Mg\n0.250057 0.500000 0.750974 Mg\n0.749943 0.500000 0.249026 Mg\n0.749943 0.500000 0.750974 Mg\n0.000000 0.251554 0.245387 Mg\n0.000000 0.251554 0.754613 Mg\n0.500000 0.250057 0.249026 Mg\n0.500000 0.250057 0.750974 Mg\n0.000000 0.748446 0.245387 Mg\n0.000000 0.748446 0.754613 Mg\n0.500000 0.749943 0.249026 Mg\n0.500000 0.749943 0.750974 Mg\n0.248343 0.248343 0.000000 Mg\n0.250893 0.250893 0.500000 Mg\n0.751657 0.248343 0.000000 Mg\n0.749107 0.250893 0.500000 Mg\n0.248343 0.751657 0.000000 Mg\n0.250893 0.749107 0.500000 Mg\n0.751657 0.751657 0.000000 Mg\n0.749107 0.749107 0.500000 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.260917 0.000000 O\n0.000000 0.250664 0.500000 O\n0.500000 0.251237 0.000000 O\n0.500000 0.249999 0.500000 O\n0.000000 0.739083 0.000000 O\n0.000000 0.749336 0.500000 O\n0.500000 0.748763 0.000000 O\n0.500000 0.750001 0.500000 O\n0.249085 0.249085 0.250415 O\n0.249085 0.249085 0.749585 O\n0.750915 0.249085 0.250415 O\n0.750915 0.249085 0.749585 O\n0.249085 0.750915 0.250415 O\n0.249085 0.750915 0.749585 O\n0.750915 0.750915 0.250415 O\n0.750915 0.750915 0.749585 O\n0.000000 0.000000 0.269825 O\n0.000000 0.000000 0.730175 O\n0.500000 0.000000 0.252344 O\n0.500000 0.000000 0.747656 O\n0.000000 0.500000 0.252344 O\n0.000000 0.500000 0.747656 O\n0.500000 0.500000 0.250878 O\n0.500000 0.500000 0.749122 O\n0.260917 0.000000 0.000000 O\n0.250664 0.000000 0.500000 O\n0.739083 0.000000 0.000000 O\n0.749336 0.000000 0.500000 O\n0.251237 0.500000 0.000000 O\n0.249999 0.500000 0.500000 O\n0.748763 0.500000 0.000000 O\n0.750001 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Ti",
"Cu",
"O"
],
"chemical_system": "Cu-Mg-O-Ti",
"density": 3.6111768344301747,
"density_atomic": 0.10290306115610613,
"volume": 621.9445688103548,
"volume_molar": 5.8522464660835345,
"formula_full": "Mg30 Ti1 Cu1 O32",
"formula_reduced": "Mg30TiCuO32",
"formula_anonymous": "ABC30D32",
"energy": -408.91103929,
"energy_per_atom": -6.38923498890625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -386.92703929,
"band_gap": 0.5640000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.0036149,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:52.119000Z",
"spacegroup": 123
},
{
"id": "mp-1038660",
"created_at": "2022-09-04T14:40:59.051905Z",
"structure_string": "Mg30 Nb1 Cr1 O32\n1.0\n8.583089 0.000000 0.000000\n0.000000 8.583089 0.000000\n0.000000 0.000000 8.533987\nMg Nb Cr O\n30 1 1 32\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.253266 0.000000 0.251871 Mg\n0.253266 0.000000 0.748129 Mg\n0.746734 0.000000 0.251871 Mg\n0.746734 0.000000 0.748129 Mg\n0.250152 0.500000 0.250373 Mg\n0.250152 0.500000 0.749627 Mg\n0.749848 0.500000 0.250373 Mg\n0.749848 0.500000 0.749627 Mg\n0.000000 0.253266 0.251871 Mg\n0.000000 0.253266 0.748129 Mg\n0.500000 0.250152 0.250373 Mg\n0.500000 0.250152 0.749627 Mg\n0.000000 0.746734 0.251871 Mg\n0.000000 0.746734 0.748129 Mg\n0.500000 0.749848 0.250373 Mg\n0.500000 0.749848 0.749627 Mg\n0.251764 0.251764 0.000000 Mg\n0.250514 0.250514 0.500000 Mg\n0.748236 0.251764 0.000000 Mg\n0.749486 0.250514 0.500000 Mg\n0.251764 0.748236 0.000000 Mg\n0.250514 0.749486 0.500000 Mg\n0.748236 0.748236 0.000000 Mg\n0.749486 0.749486 0.500000 Mg\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Cr\n0.000000 0.261724 0.000000 O\n0.000000 0.260124 0.500000 O\n0.500000 0.251460 0.000000 O\n0.500000 0.251334 0.500000 O\n0.000000 0.738276 0.000000 O\n0.000000 0.739876 0.500000 O\n0.500000 0.748540 0.000000 O\n0.500000 0.748666 0.500000 O\n0.249280 0.249280 0.249686 O\n0.249280 0.249280 0.750314 O\n0.750720 0.249280 0.249686 O\n0.750720 0.249280 0.750314 O\n0.249280 0.750720 0.249686 O\n0.249280 0.750720 0.750314 O\n0.750720 0.750720 0.249686 O\n0.750720 0.750720 0.750314 O\n0.000000 0.000000 0.261852 O\n0.000000 0.000000 0.738148 O\n0.500000 0.000000 0.250035 O\n0.500000 0.000000 0.749965 O\n0.000000 0.500000 0.250035 O\n0.000000 0.500000 0.749965 O\n0.500000 0.500000 0.249969 O\n0.500000 0.500000 0.750031 O\n0.261724 0.000000 0.000000 O\n0.260124 0.000000 0.500000 O\n0.738276 0.000000 0.000000 O\n0.739876 0.000000 0.500000 O\n0.251460 0.500000 0.000000 O\n0.251334 0.500000 0.500000 O\n0.748540 0.500000 0.000000 O\n0.748666 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Nb",
"Cr",
"O"
],
"chemical_system": "Cr-Mg-Nb-O",
"density": 3.6608635935167833,
"density_atomic": 0.10179835622272482,
"volume": 628.6938451144955,
"volume_molar": 5.915754422226766,
"formula_full": "Mg30 Nb1 Cr1 O32",
"formula_reduced": "Mg30NbCrO32",
"formula_anonymous": "ABC30D32",
"energy": -413.98688753,
"energy_per_atom": -6.46854511765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -390.00388753,
"band_gap": 0.345600000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 7.0074937,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:59.784000Z",
"spacegroup": 123
},
{
"id": "mp-1036954",
"created_at": "2022-09-04T14:40:58.768564Z",
"structure_string": "Mg30 Fe1 Sn1 O32\n1.0\n8.599850 0.000000 0.000000\n0.000000 8.599850 0.000000\n0.000000 0.000000 8.613067\nMg Fe Sn O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.246470 0.246470 0.000000 Mg\n0.246470 0.753530 0.000000 Mg\n0.753530 0.246470 0.000000 Mg\n0.753530 0.753530 0.000000 Mg\n0.249566 0.249566 0.500000 Mg\n0.249566 0.750434 0.500000 Mg\n0.750434 0.249566 0.500000 Mg\n0.750434 0.750434 0.500000 Mg\n0.000000 0.249567 0.250874 Mg\n0.000000 0.750433 0.250874 Mg\n0.500000 0.245582 0.254472 Mg\n0.500000 0.754418 0.254472 Mg\n0.000000 0.249567 0.749126 Mg\n0.000000 0.750433 0.749126 Mg\n0.500000 0.245582 0.745528 Mg\n0.500000 0.754418 0.745528 Mg\n0.249567 0.000000 0.250874 Mg\n0.245582 0.500000 0.254472 Mg\n0.750433 0.000000 0.250874 Mg\n0.754418 0.500000 0.254472 Mg\n0.249567 0.000000 0.749126 Mg\n0.245582 0.500000 0.745528 Mg\n0.750433 0.000000 0.749126 Mg\n0.754418 0.500000 0.745528 Mg\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Sn\n0.000000 0.000000 0.257199 O\n0.000000 0.500000 0.253549 O\n0.500000 0.000000 0.253549 O\n0.500000 0.500000 0.270025 O\n0.000000 0.000000 0.742801 O\n0.000000 0.500000 0.746451 O\n0.500000 0.000000 0.746451 O\n0.500000 0.500000 0.729975 O\n0.250155 0.250155 0.249280 O\n0.250155 0.749845 0.249280 O\n0.749845 0.250155 0.249280 O\n0.749845 0.749845 0.249280 O\n0.250155 0.250155 0.750720 O\n0.250155 0.749845 0.750720 O\n0.749845 0.250155 0.750720 O\n0.749845 0.749845 0.750720 O\n0.000000 0.250406 0.000000 O\n0.000000 0.749594 0.000000 O\n0.500000 0.230228 0.000000 O\n0.500000 0.769772 0.000000 O\n0.000000 0.250273 0.500000 O\n0.000000 0.749727 0.500000 O\n0.500000 0.247064 0.500000 O\n0.500000 0.752936 0.500000 O\n0.250406 0.000000 0.000000 O\n0.230228 0.500000 0.000000 O\n0.749594 0.000000 0.000000 O\n0.769772 0.500000 0.000000 O\n0.250273 0.000000 0.500000 O\n0.247064 0.500000 0.500000 O\n0.749727 0.000000 0.500000 O\n0.752936 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Mg-O-Sn",
"density": 3.6904250987669407,
"density_atomic": 0.10047092389202926,
"volume": 637.0002138009339,
"volume_molar": 5.9939139869676845,
"formula_full": "Mg30 Fe1 Sn1 O32",
"formula_reduced": "Mg30FeSnO32",
"formula_anonymous": "ABC30D32",
"energy": -403.85435965,
"energy_per_atom": -6.31022436953125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -379.61435965,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0023521,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:20.724000Z",
"spacegroup": 123
},
{
"id": "mp-1095701",
"created_at": "2022-09-04T14:40:58.588841Z",
"structure_string": "Mg30 Sn1 C1 O32\n1.0\n8.555760 0.000000 0.000000\n0.000000 8.555760 0.000000\n0.000000 0.000000 8.644731\nMg Sn C O\n30 1 1 32\ndirect\n0.000000 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.251458 0.257209 Mg\n0.000000 0.251458 0.742791 Mg\n0.000000 0.748542 0.257209 Mg\n0.000000 0.748542 0.742791 Mg\n0.500000 0.249849 0.251070 Mg\n0.500000 0.249849 0.748930 Mg\n0.500000 0.750151 0.251070 Mg\n0.500000 0.750151 0.748930 Mg\n0.251458 0.000000 0.257209 Mg\n0.251458 0.000000 0.742791 Mg\n0.249849 0.500000 0.251070 Mg\n0.249849 0.500000 0.748930 Mg\n0.748542 0.000000 0.257209 Mg\n0.748542 0.000000 0.742791 Mg\n0.750151 0.500000 0.251070 Mg\n0.750151 0.500000 0.748930 Mg\n0.254204 0.254204 0.000000 Mg\n0.247848 0.247848 0.500000 Mg\n0.254204 0.745796 0.000000 Mg\n0.247848 0.752152 0.500000 Mg\n0.745796 0.254204 0.000000 Mg\n0.752152 0.247848 0.500000 Mg\n0.745796 0.745796 0.000000 Mg\n0.752152 0.752152 0.500000 Mg\n0.000000 0.000000 0.000000 Sn\n0.000000 0.000000 0.500000 C\n0.264335 0.000000 0.000000 O\n0.257054 0.000000 0.500000 O\n0.252182 0.500000 0.000000 O\n0.250374 0.500000 0.500000 O\n0.735665 0.000000 0.000000 O\n0.742946 0.000000 0.500000 O\n0.747818 0.500000 0.000000 O\n0.749626 0.500000 0.500000 O\n0.249066 0.249066 0.249784 O\n0.249066 0.249066 0.750216 O\n0.249066 0.750934 0.249784 O\n0.249066 0.750934 0.750216 O\n0.750934 0.249066 0.249784 O\n0.750934 0.249066 0.750216 O\n0.750934 0.750934 0.249784 O\n0.750934 0.750934 0.750216 O\n0.000000 0.000000 0.244557 O\n0.000000 0.000000 0.755443 O\n0.000000 0.500000 0.251910 O\n0.000000 0.500000 0.748090 O\n0.500000 0.000000 0.251910 O\n0.500000 0.000000 0.748090 O\n0.500000 0.500000 0.250052 O\n0.500000 0.500000 0.749948 O\n0.000000 0.264335 0.000000 O\n0.000000 0.257054 0.500000 O\n0.000000 0.735665 0.000000 O\n0.000000 0.742946 0.500000 O\n0.500000 0.252182 0.000000 O\n0.500000 0.250374 0.500000 O\n0.500000 0.747818 0.000000 O\n0.500000 0.749626 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Sn",
"C",
"O"
],
"chemical_system": "C-Mg-O-Sn",
"density": 3.599875896860134,
"density_atomic": 0.1011372878276216,
"volume": 632.8032061635032,
"volume_molar": 5.954421845149869,
"formula_full": "Mg30 Sn1 C1 O32",
"formula_reduced": "Mg30SnCO32",
"formula_anonymous": "ABC30D32",
"energy": -398.86579573,
"energy_per_atom": -6.23227805828125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.88179573,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0249227,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.176000Z",
"spacegroup": 123
}
]
}