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=elements&page=10195",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=elements&page=10193",
"results": [
{
"id": "mp-1035557",
"created_at": "2022-09-04T14:46:07.164321Z",
"structure_string": "Rb1 Mg14 Fe1 O16\n1.0\n8.744468 0.000000 0.000000\n0.000000 8.660956 0.000000\n0.000000 0.000000 4.378871\nRb Mg Fe O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.244764 0.500000 Mg\n0.000000 0.755236 0.500000 Mg\n0.500000 0.249567 0.500000 Mg\n0.500000 0.750433 0.500000 Mg\n0.253549 0.000000 0.500000 Mg\n0.260175 0.500000 0.500000 Mg\n0.746451 0.000000 0.500000 Mg\n0.739825 0.500000 0.500000 Mg\n0.257261 0.249452 0.000000 Mg\n0.257261 0.750548 0.000000 Mg\n0.742739 0.249452 0.000000 Mg\n0.742739 0.750548 0.000000 Mg\n0.000000 0.000000 0.000000 Fe\n0.254897 0.000000 0.000000 O\n0.279660 0.500000 0.000000 O\n0.745103 0.000000 0.000000 O\n0.720340 0.500000 0.000000 O\n0.249109 0.249544 0.500000 O\n0.249109 0.750456 0.500000 O\n0.750891 0.249544 0.500000 O\n0.750891 0.750456 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.218991 0.000000 O\n0.000000 0.781009 0.000000 O\n0.500000 0.242622 0.000000 O\n0.500000 0.757378 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Rb",
"density": 3.6931151520093533,
"density_atomic": 0.09649139874811047,
"volume": 331.63577702439136,
"volume_molar": 6.2411166571651835,
"formula_full": "Rb1 Mg14 Fe1 O16",
"formula_reduced": "RbMg14FeO16",
"formula_anonymous": "ABC14D16",
"energy": -197.4907676,
"energy_per_atom": -6.1715864875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -184.2427676,
"band_gap": 7.3401,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.6903806,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.377000Z",
"spacegroup": 47
},
{
"id": "mp-1037596",
"created_at": "2022-09-04T14:48:13.416834Z",
"structure_string": "Rb1 Mg30 Fe1 O32\n1.0\n8.623275 0.000000 0.000000\n0.000000 8.623275 0.000000\n0.000000 0.000000 8.595636\nRb Mg Fe O\n1 30 1 32\ndirect\n0.000000 0.000000 0.500000 Rb\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\n0.255874 0.000000 0.250392 Mg\n0.255874 0.000000 0.749608 Mg\n0.744126 0.000000 0.250392 Mg\n0.744126 0.000000 0.749608 Mg\n0.250187 0.500000 0.251038 Mg\n0.250187 0.500000 0.748962 Mg\n0.749813 0.500000 0.251038 Mg\n0.749813 0.500000 0.748962 Mg\n0.000000 0.255874 0.250392 Mg\n0.000000 0.255874 0.749608 Mg\n0.500000 0.250187 0.251038 Mg\n0.500000 0.250187 0.748962 Mg\n0.000000 0.744126 0.250392 Mg\n0.000000 0.744126 0.749608 Mg\n0.500000 0.749813 0.251038 Mg\n0.500000 0.749813 0.748962 Mg\n0.251354 0.251354 0.000000 Mg\n0.252949 0.252949 0.500000 Mg\n0.748646 0.251354 0.000000 Mg\n0.747051 0.252949 0.500000 Mg\n0.251354 0.748646 0.000000 Mg\n0.252949 0.747051 0.500000 Mg\n0.748646 0.748646 0.000000 Mg\n0.747051 0.747051 0.500000 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.249310 0.000000 O\n0.000000 0.278565 0.500000 O\n0.500000 0.249895 0.000000 O\n0.500000 0.255257 0.500000 O\n0.000000 0.750690 0.000000 O\n0.000000 0.721435 0.500000 O\n0.500000 0.750105 0.000000 O\n0.500000 0.744743 0.500000 O\n0.248816 0.248816 0.249822 O\n0.248816 0.248816 0.750178 O\n0.751184 0.248816 0.249822 O\n0.751184 0.248816 0.750178 O\n0.248816 0.751184 0.249822 O\n0.248816 0.751184 0.750178 O\n0.751184 0.751184 0.249822 O\n0.751184 0.751184 0.750178 O\n0.000000 0.000000 0.219323 O\n0.000000 0.000000 0.780677 O\n0.500000 0.000000 0.242771 O\n0.500000 0.000000 0.757229 O\n0.000000 0.500000 0.242771 O\n0.000000 0.500000 0.757229 O\n0.500000 0.500000 0.248068 O\n0.500000 0.500000 0.751932 O\n0.249310 0.000000 0.000000 O\n0.278565 0.000000 0.500000 O\n0.750690 0.000000 0.000000 O\n0.721435 0.000000 0.500000 O\n0.249895 0.500000 0.000000 O\n0.255257 0.500000 0.500000 O\n0.750105 0.500000 0.000000 O\n0.744743 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Rb",
"density": 3.5914847882450873,
"density_atomic": 0.10012844821588684,
"volume": 639.1789859961643,
"volume_molar": 6.0144153507858915,
"formula_full": "Rb1 Mg30 Fe1 O32",
"formula_reduced": "RbMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -401.00694302,
"energy_per_atom": -6.2657334846875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.76694302,
"band_gap": 2.4117999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.0039328,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:44.889000Z",
"spacegroup": 123
},
{
"id": "mp-1037618",
"created_at": "2022-09-04T14:43:24.491738Z",
"structure_string": "Rb1 Mg30 Fe1 O32\n1.0\n8.616080 0.000000 0.000000\n0.000000 8.616080 0.000000\n0.000000 0.000000 8.620247\nRb Mg Fe 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\n0.249982 0.249982 0.000000 Mg\n0.249982 0.750018 0.000000 Mg\n0.750018 0.249982 0.000000 Mg\n0.750018 0.750018 0.000000 Mg\n0.250623 0.250623 0.500000 Mg\n0.250623 0.749377 0.500000 Mg\n0.749377 0.250623 0.500000 Mg\n0.749377 0.749377 0.500000 Mg\n0.000000 0.252150 0.251736 Mg\n0.000000 0.747850 0.251736 Mg\n0.500000 0.248002 0.253094 Mg\n0.500000 0.751998 0.253094 Mg\n0.000000 0.252150 0.748264 Mg\n0.000000 0.747850 0.748264 Mg\n0.500000 0.248002 0.746906 Mg\n0.500000 0.751998 0.746906 Mg\n0.252150 0.000000 0.251736 Mg\n0.248002 0.500000 0.253094 Mg\n0.747850 0.000000 0.251736 Mg\n0.751998 0.500000 0.253094 Mg\n0.252150 0.000000 0.748264 Mg\n0.248002 0.500000 0.746906 Mg\n0.747850 0.000000 0.748264 Mg\n0.751998 0.500000 0.746906 Mg\n0.000000 0.000000 0.000000 Fe\n0.000000 0.000000 0.244502 O\n0.000000 0.500000 0.254655 O\n0.500000 0.000000 0.254655 O\n0.500000 0.500000 0.278746 O\n0.000000 0.000000 0.755498 O\n0.000000 0.500000 0.745345 O\n0.500000 0.000000 0.745345 O\n0.500000 0.500000 0.721254 O\n0.249161 0.249161 0.248751 O\n0.249161 0.750839 0.248751 O\n0.750839 0.249161 0.248751 O\n0.750839 0.750839 0.248751 O\n0.249161 0.249161 0.751249 O\n0.249161 0.750839 0.751249 O\n0.750839 0.249161 0.751249 O\n0.750839 0.750839 0.751249 O\n0.000000 0.238859 0.000000 O\n0.000000 0.761141 0.000000 O\n0.500000 0.220622 0.000000 O\n0.500000 0.779378 0.000000 O\n0.000000 0.246165 0.500000 O\n0.000000 0.753835 0.500000 O\n0.500000 0.243733 0.500000 O\n0.500000 0.756267 0.500000 O\n0.238859 0.000000 0.000000 O\n0.220622 0.500000 0.000000 O\n0.761141 0.000000 0.000000 O\n0.779378 0.500000 0.000000 O\n0.246165 0.000000 0.500000 O\n0.243733 0.500000 0.500000 O\n0.753835 0.000000 0.500000 O\n0.756267 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Rb",
"density": 3.587214647625413,
"density_atomic": 0.1000093992489217,
"volume": 639.939850460506,
"volume_molar": 6.021574777197685,
"formula_full": "Rb1 Mg30 Fe1 O32",
"formula_reduced": "RbMg30FeO32",
"formula_anonymous": "ABC30D32",
"energy": -400.6466834,
"energy_per_atom": -6.260104428125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.4066834,
"band_gap": 2.5309,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.002915,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:21.248000Z",
"spacegroup": 123
},
{
"id": "mp-1032452",
"created_at": "2022-09-04T14:48:27.592298Z",
"structure_string": "Rb1 Mg6 Fe1 O8\n1.0\n8.846430 0.000000 0.000000\n-0.000000 4.509444 0.000000\n0.000000 0.000000 4.509444\nRb Mg Fe O\n1 6 1 8\ndirect\n0.500000 0.000000 -0.000000 Rb\n-0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.240745 0.000000 0.500000 Mg\n0.759255 -0.000000 0.500000 Mg\n0.240745 0.500000 0.000000 Mg\n0.759255 0.500000 -0.000000 Mg\n-0.000000 0.000000 -0.000000 Fe\n0.219084 -0.000000 -0.000000 O\n0.780916 0.000000 0.000000 O\n0.248599 0.500000 0.500000 O\n0.751401 0.500000 0.500000 O\n-0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n-0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Rb",
"density": 3.8320180376193456,
"density_atomic": 0.08894180547337059,
"volume": 179.8929076697284,
"volume_molar": 6.770877573204925,
"formula_full": "Rb1 Mg6 Fe1 O8",
"formula_reduced": "RbMg6FeO8",
"formula_anonymous": "ABC6D8",
"energy": -95.68500404,
"energy_per_atom": -5.9803127525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -87.93300404,
"band_gap": 0.0,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 4.3333336,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:24.627000Z",
"spacegroup": 123
},
{
"id": "mp-1034082",
"created_at": "2022-09-04T14:42:08.405485Z",
"structure_string": "Rb1 Mg14 Ga1 O16\n1.0\n8.653910 0.000000 0.000000\n0.000000 8.653910 -0.000000\n0.000000 -0.000000 4.476603\nRb Mg Ga O\n1 14 1 16\ndirect\n-0.000000 -0.000000 0.000000 Rb\n-0.000000 0.500000 0.000000 Mg\n0.500000 -0.000000 0.000000 Mg\n-0.000000 0.252080 0.500000 Mg\n-0.000000 0.747920 0.500000 Mg\n0.500000 0.247774 0.500000 Mg\n0.500000 0.752226 0.500000 Mg\n0.252080 -0.000000 0.500000 Mg\n0.247774 0.500000 0.500000 Mg\n0.747920 -0.000000 0.500000 Mg\n0.752226 0.500000 0.500000 Mg\n0.248864 0.248864 -0.000000 Mg\n0.248864 0.751136 -0.000000 Mg\n0.751136 0.248864 0.000000 Mg\n0.751136 0.751136 0.000000 Mg\n0.500000 0.500000 0.000000 Ga\n0.281759 -0.000000 0.000000 O\n0.267609 0.500000 0.000000 O\n0.718241 -0.000000 -0.000000 O\n0.732391 0.500000 0.000000 O\n0.251516 0.251516 0.500000 O\n0.251516 0.748484 0.500000 O\n0.748484 0.251516 0.500000 O\n0.748484 0.748484 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.281759 -0.000000 O\n-0.000000 0.718241 0.000000 O\n0.500000 0.267609 -0.000000 O\n0.500000 0.732391 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.7220015516933143,
"density_atomic": 0.095450157289177,
"volume": 335.2535072629833,
"volume_molar": 6.309199409441774,
"formula_full": "Rb1 Mg14 Ga1 O16",
"formula_reduced": "RbMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -192.83954177,
"energy_per_atom": -6.0262356803125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -181.84754177,
"band_gap": 5.4932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:31.491000Z",
"spacegroup": 123
},
{
"id": "mp-1033551",
"created_at": "2022-09-04T14:48:01.337375Z",
"structure_string": "Rb1 Mg6 Ga1 O8\n1.0\n8.492963 0.000000 -0.000000\n-0.000000 4.643972 0.000000\n0.000000 0.000000 4.643972\nRb Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.247468 0.000000 0.500000 Mg\n0.752532 0.000000 0.500000 Mg\n0.247468 0.500000 -0.000000 Mg\n0.752532 0.500000 0.000000 Mg\n0.500000 0.000000 0.000000 Ga\n0.289013 -0.000000 -0.000000 O\n0.710987 0.000000 0.000000 O\n0.253138 0.500000 0.500000 O\n0.746862 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.889413968512769,
"density_atomic": 0.08735375240229157,
"volume": 183.16328217149683,
"volume_molar": 6.893969170627202,
"formula_full": "Rb1 Mg6 Ga1 O8",
"formula_reduced": "RbMg6GaO8",
"formula_anonymous": "ABC6D8",
"energy": -91.70128916,
"energy_per_atom": -5.7313305725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -86.20528916,
"band_gap": 6.878500000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:25.351000Z",
"spacegroup": 123
},
{
"id": "mp-1034094",
"created_at": "2022-09-04T14:40:14.312991Z",
"structure_string": "Rb1 Mg14 Ga1 O16\n1.0\n8.714116 0.000000 0.000000\n0.000000 8.557326 0.000000\n0.000000 0.000000 4.481890\nRb Mg Ga O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.249298 0.500000 Mg\n0.000000 0.750702 0.500000 Mg\n0.500000 0.248692 0.500000 Mg\n0.500000 0.751308 0.500000 Mg\n0.254818 0.000000 0.500000 Mg\n0.252075 0.500000 0.500000 Mg\n0.745182 0.000000 0.500000 Mg\n0.747925 0.500000 0.500000 Mg\n0.257635 0.248944 0.000000 Mg\n0.257635 0.751056 0.000000 Mg\n0.742365 0.248944 -0.000000 Mg\n0.742365 0.751056 0.000000 Mg\n0.000000 0.500000 0.000000 Ga\n0.280202 0.000000 0.000000 O\n0.249519 0.500000 0.000000 O\n0.719798 0.000000 -0.000000 O\n0.750481 0.500000 -0.000000 O\n0.248668 0.250997 0.500000 O\n0.248668 0.749003 0.500000 O\n0.751332 0.250997 0.500000 O\n0.751332 0.749003 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.286689 0.000000 O\n0.000000 0.713311 -0.000000 O\n0.500000 0.258423 -0.000000 O\n0.500000 0.741576 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.7335955684075204,
"density_atomic": 0.09574748406446565,
"volume": 334.21243714826784,
"volume_molar": 6.289607313279756,
"formula_full": "Rb1 Mg14 Ga1 O16",
"formula_reduced": "RbMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -193.56157888,
"energy_per_atom": -6.04879934,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.56957888,
"band_gap": 4.551099999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:56.195000Z",
"spacegroup": 47
},
{
"id": "mp-1039624",
"created_at": "2022-09-04T14:40:35.267428Z",
"structure_string": "Rb1 Mg30 Ga1 O32\n1.0\n8.639733 0.000000 0.000000\n0.000000 8.639733 0.000000\n0.000000 0.000000 8.568728\nRb Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Rb\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\n0.256877 0.000000 0.250287 Mg\n0.256877 0.000000 0.749713 Mg\n0.743123 0.000000 0.250287 Mg\n0.743123 0.000000 0.749713 Mg\n0.250644 0.500000 0.249348 Mg\n0.250644 0.500000 0.750652 Mg\n0.749356 0.500000 0.249348 Mg\n0.749356 0.500000 0.750652 Mg\n0.000000 0.256877 0.250287 Mg\n0.000000 0.256877 0.749713 Mg\n0.500000 0.250644 0.249348 Mg\n0.500000 0.250644 0.750652 Mg\n0.000000 0.743123 0.250287 Mg\n0.000000 0.743123 0.749713 Mg\n0.500000 0.749356 0.249348 Mg\n0.500000 0.749356 0.750652 Mg\n0.253352 0.253352 0.000000 Mg\n0.251099 0.251099 0.500000 Mg\n0.746648 0.253352 0.000000 Mg\n0.748901 0.251099 0.500000 Mg\n0.253352 0.746648 0.000000 Mg\n0.251099 0.748901 0.500000 Mg\n0.746648 0.746648 0.000000 Mg\n0.748901 0.748901 0.500000 Mg\n0.000000 0.000000 0.500000 Ga\n0.000000 0.278766 0.000000 O\n0.000000 0.250009 0.500000 O\n0.500000 0.255504 0.000000 O\n0.500000 0.250326 0.500000 O\n0.000000 0.721234 0.000000 O\n0.000000 0.749991 0.500000 O\n0.500000 0.744496 0.000000 O\n0.500000 0.749674 0.500000 O\n0.248954 0.248954 0.250170 O\n0.248954 0.248954 0.749830 O\n0.751046 0.248954 0.250170 O\n0.751046 0.248954 0.749830 O\n0.248954 0.751046 0.250170 O\n0.248954 0.751046 0.749830 O\n0.751046 0.751046 0.250170 O\n0.751046 0.751046 0.749830 O\n0.000000 0.000000 0.284178 O\n0.000000 0.000000 0.715822 O\n0.500000 0.000000 0.257277 O\n0.500000 0.000000 0.742723 O\n0.000000 0.500000 0.257277 O\n0.000000 0.500000 0.742723 O\n0.500000 0.500000 0.252373 O\n0.500000 0.500000 0.747627 O\n0.278766 0.000000 0.000000 O\n0.250009 0.000000 0.500000 O\n0.721234 0.000000 0.000000 O\n0.749991 0.000000 0.500000 O\n0.255504 0.500000 0.000000 O\n0.250326 0.500000 0.500000 O\n0.744496 0.500000 0.000000 O\n0.749674 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.625079655056,
"density_atomic": 0.10006057037406267,
"volume": 639.6125842651587,
"volume_molar": 6.01849533486273,
"formula_full": "Rb1 Mg30 Ga1 O32",
"formula_reduced": "RbMg30GaO32",
"formula_anonymous": "ABC30D32",
"energy": -397.19909585,
"energy_per_atom": -6.20623587265625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -375.21509585,
"band_gap": 3.7897,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0166502,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.972000Z",
"spacegroup": 123
},
{
"id": "mp-1039607",
"created_at": "2022-09-04T14:45:22.085763Z",
"structure_string": "Rb1 Mg30 Ga1 O32\n1.0\n8.612535 0.000000 0.000000\n0.000000 8.612535 0.000000\n0.000000 0.000000 8.624189\nRb Mg Ga O\n1 30 1 32\ndirect\n0.000000 0.000000 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\n0.250108 0.250108 0.000000 Mg\n0.250108 0.749892 0.000000 Mg\n0.749892 0.250108 0.000000 Mg\n0.749892 0.749892 0.000000 Mg\n0.248811 0.248811 0.500000 Mg\n0.248811 0.751189 0.500000 Mg\n0.751189 0.248811 0.500000 Mg\n0.751189 0.751189 0.500000 Mg\n0.000000 0.251466 0.252949 Mg\n0.000000 0.748534 0.252949 Mg\n0.500000 0.247710 0.251513 Mg\n0.500000 0.752290 0.251513 Mg\n0.000000 0.251466 0.747051 Mg\n0.000000 0.748534 0.747051 Mg\n0.500000 0.247710 0.748487 Mg\n0.500000 0.752290 0.748487 Mg\n0.251466 0.000000 0.252949 Mg\n0.247710 0.500000 0.251513 Mg\n0.748534 0.000000 0.252949 Mg\n0.752290 0.500000 0.251513 Mg\n0.251466 0.000000 0.747051 Mg\n0.247710 0.500000 0.748487 Mg\n0.748534 0.000000 0.747051 Mg\n0.752290 0.500000 0.748487 Mg\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.278725 O\n0.000000 0.500000 0.253709 O\n0.500000 0.000000 0.253709 O\n0.500000 0.500000 0.243674 O\n0.000000 0.000000 0.721275 O\n0.000000 0.500000 0.746291 O\n0.500000 0.000000 0.746291 O\n0.500000 0.500000 0.756326 O\n0.250319 0.250319 0.248871 O\n0.250319 0.749681 0.248871 O\n0.749681 0.250319 0.248871 O\n0.749681 0.749681 0.248871 O\n0.250319 0.250319 0.751129 O\n0.250319 0.749681 0.751129 O\n0.749681 0.250319 0.751129 O\n0.749681 0.749681 0.751129 O\n0.000000 0.279850 0.000000 O\n0.000000 0.720150 0.000000 O\n0.500000 0.263641 0.000000 O\n0.500000 0.736359 0.000000 O\n0.000000 0.255952 0.500000 O\n0.000000 0.744048 0.500000 O\n0.500000 0.253197 0.500000 O\n0.500000 0.746803 0.500000 O\n0.279850 0.000000 0.000000 O\n0.263641 0.500000 0.000000 O\n0.720150 0.000000 0.000000 O\n0.736359 0.500000 0.000000 O\n0.255952 0.000000 0.500000 O\n0.253197 0.500000 0.500000 O\n0.744048 0.000000 0.500000 O\n0.746803 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.624551613962421,
"density_atomic": 0.10004599522040204,
"volume": 639.7057659230392,
"volume_molar": 6.01937213651899,
"formula_full": "Rb1 Mg30 Ga1 O32",
"formula_reduced": "RbMg30GaO32",
"formula_anonymous": "ABC30D32",
"energy": -396.58304368,
"energy_per_atom": -6.1966100575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -374.59904368,
"band_gap": 3.5902000000000003,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001391,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:08.687000Z",
"spacegroup": 123
},
{
"id": "mp-1033550",
"created_at": "2022-09-04T14:42:48.955727Z",
"structure_string": "Rb1 Mg6 Ga1 O8\n1.0\n8.815267 0.000000 0.000000\n0.000000 4.524059 0.000000\n0.000000 0.000000 4.524059\nRb Mg Ga O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.258569 0.000000 0.500000 Mg\n0.741431 -0.000000 0.500000 Mg\n0.258569 0.500000 0.000000 Mg\n0.741431 0.500000 -0.000000 Mg\n0.000000 0.500000 0.500000 Ga\n0.281410 0.000000 0.000000 O\n0.718590 -0.000000 -0.000000 O\n0.240973 0.500000 0.500000 O\n0.759027 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-O-Rb",
"density": 3.9484859384746738,
"density_atomic": 0.0886804711007234,
"volume": 180.4230379180911,
"volume_molar": 6.790830816809762,
"formula_full": "Rb1 Mg6 Ga1 O8",
"formula_reduced": "RbMg6GaO8",
"formula_anonymous": "ABC6D8",
"energy": -90.62835751,
"energy_per_atom": -5.664272344375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -85.13235751,
"band_gap": 2.9374,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2218352,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:10.997000Z",
"spacegroup": 123
},
{
"id": "mp-1036182",
"created_at": "2022-09-04T14:41:12.300710Z",
"structure_string": "Rb1 Mg14 Mn1 O16\n1.0\n4.401480 0.000000 0.000000\n0.000000 8.653644 0.000000\n0.000000 0.000000 8.787580\nRb Mg Mn O\n1 14 1 16\ndirect\n0.000000 0.500000 0.000000 Rb\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.753444 0.000000 Mg\n0.500000 0.246556 0.000000 Mg\n0.500000 0.749743 0.500000 Mg\n0.500000 0.250257 0.500000 Mg\n0.500000 0.000000 0.745982 Mg\n0.500000 0.500000 0.741203 Mg\n0.500000 0.000000 0.254018 Mg\n0.500000 0.500000 0.258797 Mg\n0.000000 0.750321 0.742427 Mg\n0.000000 0.249679 0.742427 Mg\n0.000000 0.750321 0.257573 Mg\n0.000000 0.249679 0.257573 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.743111 O\n0.000000 0.500000 0.719835 O\n0.000000 0.000000 0.256889 O\n0.000000 0.500000 0.280165 O\n0.500000 0.750414 0.751797 O\n0.500000 0.249586 0.751797 O\n0.500000 0.750414 0.248203 O\n0.500000 0.249586 0.248203 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.781633 0.000000 O\n0.000000 0.218367 0.000000 O\n0.000000 0.756629 0.500000 O\n0.000000 0.243371 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Rb",
"density": 3.654709131916622,
"density_atomic": 0.09560551139134747,
"volume": 334.7087373343215,
"volume_molar": 6.2989472807160976,
"formula_full": "Rb1 Mg14 Mn1 O16",
"formula_reduced": "RbMg14MnO16",
"formula_anonymous": "ABC14D16",
"energy": -199.35079792,
"energy_per_atom": -6.229712435,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -186.69079792,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.1850547,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:16.221000Z",
"spacegroup": 47
},
{
"id": "mp-1038036",
"created_at": "2022-09-04T14:46:20.664427Z",
"structure_string": "Rb1 Mg30 Mn1 O32\n1.0\n8.600720 0.000000 0.000000\n0.000000 8.600720 0.000000\n0.000000 0.000000 8.674261\nRb Mg Mn 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\n0.249881 0.249881 0.000000 Mg\n0.249881 0.750119 0.000000 Mg\n0.750119 0.249881 0.000000 Mg\n0.750119 0.750119 0.000000 Mg\n0.250785 0.250785 0.500000 Mg\n0.250785 0.749216 0.500000 Mg\n0.749216 0.250785 0.500000 Mg\n0.749216 0.749216 0.500000 Mg\n0.000000 0.250141 0.254456 Mg\n0.000000 0.749859 0.254456 Mg\n0.500000 0.247794 0.253942 Mg\n0.500000 0.752206 0.253942 Mg\n0.000000 0.250141 0.745544 Mg\n0.000000 0.749859 0.745544 Mg\n0.500000 0.247794 0.746058 Mg\n0.500000 0.752206 0.746058 Mg\n0.250141 0.000000 0.254456 Mg\n0.247794 0.500000 0.253942 Mg\n0.749859 0.000000 0.254456 Mg\n0.752206 0.500000 0.253942 Mg\n0.250141 0.000000 0.745544 Mg\n0.247794 0.500000 0.746058 Mg\n0.749859 0.000000 0.745544 Mg\n0.752206 0.500000 0.746058 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.000000 0.258094 O\n0.000000 0.500000 0.253388 O\n0.500000 0.000000 0.253388 O\n0.500000 0.500000 0.278936 O\n0.000000 0.000000 0.741906 O\n0.000000 0.500000 0.746612 O\n0.500000 0.000000 0.746612 O\n0.500000 0.500000 0.721064 O\n0.249455 0.249455 0.248618 O\n0.249455 0.750545 0.248618 O\n0.750545 0.249455 0.248618 O\n0.750545 0.750545 0.248618 O\n0.249455 0.249455 0.751382 O\n0.249455 0.750545 0.751382 O\n0.750545 0.249455 0.751382 O\n0.750545 0.750545 0.751382 O\n0.000000 0.233378 0.000000 O\n0.000000 0.766622 0.000000 O\n0.500000 0.219684 0.000000 O\n0.500000 0.780316 0.000000 O\n0.000000 0.249302 0.500000 O\n0.000000 0.750698 0.500000 O\n0.500000 0.243960 0.500000 O\n0.500000 0.756040 0.500000 O\n0.233378 0.000000 0.000000 O\n0.219684 0.500000 0.000000 O\n0.766622 0.000000 0.000000 O\n0.780316 0.500000 0.000000 O\n0.249302 0.000000 0.500000 O\n0.243960 0.500000 0.500000 O\n0.750698 0.000000 0.500000 O\n0.756040 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Rb",
"Mg",
"Mn",
"O"
],
"chemical_system": "Mg-Mn-O-Rb",
"density": 3.5752745909021137,
"density_atomic": 0.09974195352366423,
"volume": 641.655770104961,
"volume_molar": 6.037720885997305,
"formula_full": "Rb1 Mg30 Mn1 O32",
"formula_reduced": "RbMg30MnO32",
"formula_anonymous": "ABC30D32",
"energy": -402.09066097,
"energy_per_atom": -6.28266657765625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.43866097,
"band_gap": 1.5804,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0053835,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.714000Z",
"spacegroup": 123
}
]
}