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=density_atomic&page=11475",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=density_atomic&page=11473",
"results": [
{
"id": "mp-1037872",
"created_at": "2022-09-04T14:47:02.766984Z",
"structure_string": "Ca1 Mg30 Ti1 O32\n1.0\n8.568605 0.000000 0.000000\n0.000000 8.568605 0.000000\n0.000000 0.000000 8.592938\nCa Mg Ti O\n1 30 1 32\ndirect\n0.000000 0.000000 0.000000 Ca\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\n0.251220 0.251220 0.000000 Mg\n0.251220 0.748780 0.000000 Mg\n0.748780 0.251220 0.000000 Mg\n0.748780 0.748780 0.000000 Mg\n0.250296 0.250296 0.500000 Mg\n0.250296 0.749704 0.500000 Mg\n0.749704 0.250296 0.500000 Mg\n0.749704 0.749704 0.500000 Mg\n0.000000 0.253210 0.253395 Mg\n0.000000 0.746790 0.253395 Mg\n0.500000 0.250692 0.251106 Mg\n0.500000 0.749308 0.251106 Mg\n0.000000 0.253210 0.746605 Mg\n0.000000 0.746790 0.746605 Mg\n0.500000 0.250692 0.748894 Mg\n0.500000 0.749308 0.748894 Mg\n0.253210 0.000000 0.253395 Mg\n0.250692 0.500000 0.251106 Mg\n0.746790 0.000000 0.253395 Mg\n0.749308 0.500000 0.251106 Mg\n0.253210 0.000000 0.746605 Mg\n0.250692 0.500000 0.748894 Mg\n0.746790 0.000000 0.746605 Mg\n0.749308 0.500000 0.748894 Mg\n0.500000 0.500000 0.000000 Ti\n0.000000 0.000000 0.261952 O\n0.000000 0.500000 0.251983 O\n0.500000 0.000000 0.251983 O\n0.500000 0.500000 0.259815 O\n0.000000 0.000000 0.738048 O\n0.000000 0.500000 0.748017 O\n0.500000 0.000000 0.748017 O\n0.500000 0.500000 0.740185 O\n0.249795 0.249795 0.249267 O\n0.249795 0.750205 0.249267 O\n0.750205 0.249795 0.249267 O\n0.750205 0.750205 0.249267 O\n0.249795 0.249795 0.750733 O\n0.249795 0.750205 0.750733 O\n0.750205 0.249795 0.750733 O\n0.750205 0.750205 0.750733 O\n0.000000 0.261966 0.000000 O\n0.000000 0.738034 0.000000 O\n0.500000 0.248841 0.000000 O\n0.500000 0.751159 0.000000 O\n0.000000 0.251855 0.500000 O\n0.000000 0.748145 0.500000 O\n0.500000 0.248948 0.500000 O\n0.500000 0.751052 0.500000 O\n0.261966 0.000000 0.000000 O\n0.248841 0.500000 0.000000 O\n0.738034 0.000000 0.000000 O\n0.751159 0.500000 0.000000 O\n0.251855 0.000000 0.500000 O\n0.248948 0.500000 0.500000 O\n0.748145 0.000000 0.500000 O\n0.751052 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Ca",
"Mg",
"Ti",
"O"
],
"chemical_system": "Ca-Mg-O-Ti",
"density": 3.498137882796411,
"density_atomic": 0.1014420576361092,
"volume": 630.9020291128109,
"volume_molar": 5.936532539198383,
"formula_full": "Ca1 Mg30 Ti1 O32",
"formula_reduced": "CaMg30TiO32",
"formula_anonymous": "ABC30D32",
"energy": -409.11439404,
"energy_per_atom": -6.392412406875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -387.13039404,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.9976116,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.790000Z",
"spacegroup": 123
},
{
"id": "mp-707201",
"created_at": "2022-09-04T14:43:18.426996Z",
"structure_string": "Cu8 H20 S2 O24\n1.0\n7.630313 0.000000 -0.053606\n0.000000 6.021209 0.000000\n-0.086186 0.000000 11.586872\nCu H S O\n8 20 2 24\ndirect\n0.987831 0.000672 0.004806 Cu\n0.987831 0.999328 0.504806 Cu\n0.989229 0.502023 0.005946 Cu\n0.989229 0.497977 0.505946 Cu\n0.985484 0.751737 0.756391 Cu\n0.985484 0.248263 0.256391 Cu\n0.988860 0.265344 0.751606 Cu\n0.988860 0.734656 0.251606 Cu\n0.250623 0.244007 0.528375 H\n0.250623 0.755993 0.028375 H\n0.231188 0.623034 0.627065 H\n0.231188 0.376966 0.127065 H\n0.733837 0.730679 0.465906 H\n0.733837 0.269321 0.965906 H\n0.222266 0.995117 0.854168 H\n0.222266 0.004883 0.354168 H\n0.754320 0.997449 0.667079 H\n0.754320 0.002551 0.167079 H\n0.235106 0.495544 0.841259 H\n0.235106 0.504456 0.341259 H\n0.652339 0.608490 0.872689 H\n0.652339 0.391510 0.372689 H\n0.642128 0.847194 0.922844 H\n0.642128 0.152806 0.422844 H\n0.481401 0.265041 0.781470 H\n0.481401 0.734959 0.281470 H\n0.515233 0.483553 0.714451 H\n0.515233 0.516447 0.214451 H\n0.451554 0.835267 0.581576 S\n0.451554 0.164733 0.081576 S\n0.504054 0.968026 0.681816 O\n0.504054 0.031974 0.181816 O\n0.243838 0.776789 0.598675 O\n0.243838 0.223211 0.098675 O\n0.537177 0.617759 0.575059 O\n0.537177 0.382241 0.075059 O\n0.451692 0.039286 0.972750 O\n0.451692 0.960714 0.472750 O\n0.133831 0.251131 0.561547 O\n0.133831 0.748869 0.061547 O\n0.909234 0.485239 0.161373 O\n0.909234 0.514761 0.661373 O\n0.855460 0.746387 0.441697 O\n0.855460 0.253613 0.941697 O\n0.094270 0.002115 0.845667 O\n0.094270 0.997885 0.345667 O\n0.883688 0.994093 0.164069 O\n0.883688 0.005907 0.664069 O\n0.105589 0.493855 0.348159 O\n0.105589 0.506145 0.848159 O\n0.726412 0.734644 0.897372 O\n0.726412 0.265356 0.397372 O\n0.475155 0.426732 0.789884 O\n0.475155 0.573268 0.289884 O\n",
"nsites": 54,
"nelements": 4,
"elements": [
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-O-S",
"density": 3.0465976508664037,
"density_atomic": 0.10144349196214815,
"volume": 532.316060454121,
"volume_molar": 5.9364486015988644,
"formula_full": "Cu8 H20 S2 O24",
"formula_reduced": "Cu4H10SO12",
"formula_anonymous": "AB4C10D12",
"energy": -291.40366362,
"energy_per_atom": -5.3963641411111105,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -274.91566362,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0006609,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.401000Z",
"spacegroup": 7
},
{
"id": "mp-753268",
"created_at": "2022-09-04T14:40:55.996179Z",
"structure_string": "Li6 Cu1 F8\n1.0\n2.861582 5.086603 0.000000\n-2.861582 5.086603 0.000000\n0.000000 3.162399 5.079095\nLi Cu F\n6 1 8\ndirect\n0.842937 0.842937 0.969096 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.157063 0.157063 0.030904 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.000000 Cu\n0.253415 0.742674 0.769040 F\n0.720490 0.720490 0.322312 F\n0.775355 0.775355 0.725585 F\n0.742674 0.253415 0.769040 F\n0.257326 0.746585 0.230960 F\n0.224645 0.224645 0.274415 F\n0.279510 0.279510 0.677688 F\n0.746585 0.257326 0.230960 F\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Cu",
"F"
],
"chemical_system": "Cu-F-Li",
"density": 2.8882488670776225,
"density_atomic": 0.10144739253073698,
"volume": 147.85988703904079,
"volume_molar": 5.936220350045355,
"formula_full": "Li6 Cu1 F8",
"formula_reduced": "Li6CuF8",
"formula_anonymous": "AB6C8",
"energy": -73.4836641,
"energy_per_atom": -4.8989109399999995,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -69.7876641,
"band_gap": 0.4052,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.9998706,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:23.779000Z",
"spacegroup": 12
},
{
"id": "mp-1211177",
"created_at": "2022-09-04T14:47:54.879054Z",
"structure_string": "Li8 Cu2 Sb2 O12\n1.0\n4.339396 2.751904 0.000000\n-4.339396 2.751904 0.000000\n0.000000 0.802778 9.905263\nLi Cu Sb O\n8 2 2 12\ndirect\n0.658252 0.804896 0.502691 Li\n0.341748 0.195104 0.497309 Li\n0.195104 0.341748 0.997309 Li\n0.804896 0.658252 0.002691 Li\n0.581543 0.418457 0.750000 Li\n0.418457 0.581543 0.250000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.500000 0.500000 Li\n0.913431 0.086569 0.750000 Cu\n0.086569 0.913431 0.250000 Cu\n0.254347 0.745653 0.750000 Sb\n0.745653 0.254347 0.250000 Sb\n0.503778 0.700026 0.883620 O\n0.496222 0.299974 0.116380 O\n0.299974 0.496222 0.616380 O\n0.700026 0.503778 0.383620 O\n0.604375 0.086715 0.649888 O\n0.395625 0.913285 0.350112 O\n0.913285 0.395625 0.850112 O\n0.086715 0.604375 0.149888 O\n0.824686 0.972328 0.137206 O\n0.175314 0.027672 0.862794 O\n0.027672 0.175314 0.362794 O\n0.972328 0.824686 0.637206 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Cu",
"Sb",
"O"
],
"chemical_system": "Cu-Li-O-Sb",
"density": 4.33882681916828,
"density_atomic": 0.10145014474814765,
"volume": 236.5694012520195,
"volume_molar": 5.936059307702424,
"formula_full": "Li8 Cu2 Sb2 O12",
"formula_reduced": "Li4CuSbO6",
"formula_anonymous": "ABC4D6",
"energy": -137.67772413,
"energy_per_atom": -5.73657183875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.43372413,
"band_gap": 0.5709,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:17.190000Z",
"spacegroup": 15
},
{
"id": "mp-24370",
"created_at": "2022-09-04T14:48:25.702573Z",
"structure_string": "H20 N8 Cl4 O16\n1.0\n2.726333 7.241209 0.000000\n-2.726333 7.241209 0.000000\n0.000000 5.529192 11.982965\nH N Cl O\n20 8 4 16\ndirect\n0.340325 0.345169 0.302849 H\n0.345169 0.340325 0.802849 H\n0.659675 0.654831 0.697151 H\n0.654831 0.659675 0.197151 H\n0.603254 0.190295 0.702403 H\n0.809705 0.396746 0.797597 H\n0.396746 0.809705 0.297597 H\n0.190295 0.603254 0.202403 H\n0.600341 0.228121 0.128671 H\n0.771879 0.399659 0.371329 H\n0.399659 0.771879 0.871329 H\n0.228121 0.600341 0.628671 H\n0.353487 0.325564 0.088833 H\n0.062245 0.504168 0.692966 H\n0.646513 0.674436 0.911167 H\n0.325564 0.353487 0.588833 H\n0.504168 0.062245 0.192966 H\n0.937755 0.495832 0.307034 H\n0.495832 0.937755 0.807034 H\n0.674436 0.646513 0.411167 H\n0.440511 0.248732 0.156775 N\n0.756388 0.573178 0.761827 N\n0.573178 0.756388 0.261827 N\n0.243612 0.426822 0.238173 N\n0.751268 0.559489 0.343225 N\n0.248732 0.440511 0.656775 N\n0.559489 0.751268 0.843225 N\n0.426822 0.243612 0.738173 N\n0.819107 0.970988 0.423704 Cl\n0.970988 0.819107 0.923704 Cl\n0.180893 0.029012 0.576297 Cl\n0.029012 0.180893 0.076297 Cl\n0.218373 0.079204 0.657816 O\n0.869945 0.081394 0.895445 O\n0.918606 0.130055 0.604555 O\n0.130055 0.918606 0.104555 O\n0.781627 0.920796 0.342184 O\n0.079204 0.218373 0.157816 O\n0.081394 0.869945 0.395445 O\n0.920796 0.781627 0.842184 O\n0.789610 0.843787 0.535043 O\n0.156213 0.210390 0.964957 O\n0.210390 0.156213 0.464957 O\n0.843787 0.789610 0.035043 O\n0.614062 0.260949 0.422177 O\n0.739051 0.385938 0.077823 O\n0.385938 0.739051 0.577823 O\n0.260949 0.614062 0.922177 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
"H",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-H-N-O",
"density": 1.860170809500809,
"density_atomic": 0.10145114851580682,
"volume": 473.13412122210974,
"volume_molar": 5.936000575746767,
"formula_full": "H20 N8 Cl4 O16",
"formula_reduced": "H5N2ClO4",
"formula_anonymous": "AB2C4D5",
"energy": -244.98127571,
"energy_per_atom": -5.103776577291667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -231.10127571,
"band_gap": 5.4935,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000289,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:27.685000Z",
"spacegroup": 15
},
{
"id": "mp-1038595",
"created_at": "2022-09-04T14:43:18.637754Z",
"structure_string": "Mg30 Cr1 Cd1 O32\n1.0\n8.587449 0.000000 0.000000\n0.000000 8.587449 0.000000\n0.000000 0.000000 8.554368\nMg Cr Cd 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\n0.253976 0.000000 0.247518 Mg\n0.253976 0.000000 0.752482 Mg\n0.746024 0.000000 0.247518 Mg\n0.746024 0.000000 0.752482 Mg\n0.250334 0.500000 0.249567 Mg\n0.250334 0.500000 0.750433 Mg\n0.749666 0.500000 0.249567 Mg\n0.749666 0.500000 0.750433 Mg\n0.000000 0.253976 0.247518 Mg\n0.000000 0.253976 0.752482 Mg\n0.500000 0.250334 0.249567 Mg\n0.500000 0.250334 0.750433 Mg\n0.000000 0.746024 0.247518 Mg\n0.000000 0.746024 0.752482 Mg\n0.500000 0.749666 0.249567 Mg\n0.500000 0.749666 0.750433 Mg\n0.250614 0.250614 0.000000 Mg\n0.252352 0.252352 0.500000 Mg\n0.749386 0.250614 0.000000 Mg\n0.747648 0.252352 0.500000 Mg\n0.250614 0.749386 0.000000 Mg\n0.252352 0.747648 0.500000 Mg\n0.749386 0.749386 0.000000 Mg\n0.747648 0.747648 0.500000 Mg\n0.000000 0.000000 0.000000 Cr\n0.000000 0.000000 0.500000 Cd\n0.000000 0.260359 0.000000 O\n0.000000 0.263264 0.500000 O\n0.500000 0.251627 0.000000 O\n0.500000 0.252002 0.500000 O\n0.000000 0.739641 0.000000 O\n0.000000 0.736736 0.500000 O\n0.500000 0.748373 0.000000 O\n0.500000 0.747998 0.500000 O\n0.249324 0.249324 0.250208 O\n0.249324 0.249324 0.749792 O\n0.750676 0.249324 0.250208 O\n0.750676 0.249324 0.749792 O\n0.249324 0.750676 0.250208 O\n0.249324 0.750676 0.749792 O\n0.750676 0.750676 0.250208 O\n0.750676 0.750676 0.749792 O\n0.000000 0.000000 0.236995 O\n0.000000 0.000000 0.763005 O\n0.500000 0.000000 0.249579 O\n0.500000 0.000000 0.750421 O\n0.000000 0.500000 0.249579 O\n0.000000 0.500000 0.750421 O\n0.500000 0.500000 0.249840 O\n0.500000 0.500000 0.750160 O\n0.260359 0.000000 0.000000 O\n0.263264 0.000000 0.500000 O\n0.739641 0.000000 0.000000 O\n0.736736 0.000000 0.500000 O\n0.251627 0.500000 0.000000 O\n0.252002 0.500000 0.500000 O\n0.748373 0.500000 0.000000 O\n0.747998 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Cd",
"O"
],
"chemical_system": "Cd-Cr-Mg-O",
"density": 3.6997756290821453,
"density_atomic": 0.1014527218435586,
"volume": 630.8357118174595,
"volume_molar": 5.935908520311775,
"formula_full": "Mg30 Cr1 Cd1 O32",
"formula_reduced": "Mg30CrCdO32",
"formula_anonymous": "ABC30D32",
"energy": -404.1045054,
"energy_per_atom": -6.314132896875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.1215054,
"band_gap": 0.4136999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0086456,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.252000Z",
"spacegroup": 123
},
{
"id": "mp-1185179",
"created_at": "2022-09-04T14:42:59.179830Z",
"structure_string": "Li20 Co8 O18\n1.0\n9.821517 0.000000 0.000000\n0.000000 9.821517 0.000000\n0.000000 0.000000 4.700312\nLi Co O\n20 8 18\ndirect\n0.500000 0.000000 0.831703 Li\n0.000000 0.500000 0.668297 Li\n0.000000 0.500000 0.168297 Li\n0.500000 0.000000 0.331703 Li\n0.686797 0.144542 0.790466 Li\n0.313203 0.855458 0.790466 Li\n0.813203 0.644542 0.709534 Li\n0.186797 0.355458 0.709534 Li\n0.855458 0.313203 0.209534 Li\n0.144542 0.686797 0.209534 Li\n0.355458 0.186797 0.290466 Li\n0.644542 0.813203 0.290466 Li\n0.813203 0.355458 0.709534 Li\n0.186797 0.644542 0.709534 Li\n0.686797 0.855458 0.790466 Li\n0.313203 0.144542 0.790466 Li\n0.644542 0.186797 0.290466 Li\n0.355458 0.813203 0.290466 Li\n0.144542 0.313203 0.209534 Li\n0.855458 0.686797 0.209534 Li\n0.500000 0.338693 0.769347 Co\n0.500000 0.661307 0.769347 Co\n0.000000 0.838693 0.730653 Co\n0.000000 0.161307 0.730653 Co\n0.661307 0.500000 0.230653 Co\n0.338693 0.500000 0.230653 Co\n0.161307 0.000000 0.269347 Co\n0.838693 0.000000 0.269347 Co\n0.673383 0.326617 0.000000 O\n0.326617 0.673383 0.000000 O\n0.826617 0.826617 0.500000 O\n0.173383 0.173383 0.500000 O\n0.826617 0.173383 0.500000 O\n0.173383 0.826617 0.500000 O\n0.673383 0.673383 0.000000 O\n0.326617 0.326617 0.000000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.342081 0.927356 O\n0.000000 0.657919 0.927356 O\n0.500000 0.842081 0.572644 O\n0.500000 0.157919 0.572644 O\n0.657919 0.000000 0.072644 O\n0.342081 0.000000 0.072644 O\n0.157919 0.500000 0.427356 O\n0.842081 0.500000 0.427356 O\n",
"nsites": 46,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.2898376176599315,
"density_atomic": 0.10145512716233232,
"volume": 453.4024182572669,
"volume_molar": 5.935767790586207,
"formula_full": "Li20 Co8 O18",
"formula_reduced": "Li10Co4O9",
"formula_anonymous": "A4B9C10",
"energy": -268.0562659,
"energy_per_atom": -5.82731012826087,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -242.5862659,
"band_gap": 1.4774000000000005,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 24.0019785,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.889000Z",
"spacegroup": 137
},
{
"id": "mp-1038570",
"created_at": "2022-09-04T14:45:56.768320Z",
"structure_string": "Mg30 Cr1 Cd1 O32\n1.0\n8.553846 0.000000 0.000000\n0.000000 8.553846 0.000000\n0.000000 0.000000 8.621068\nMg Cr Cd 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\n0.248410 0.248410 0.000000 Mg\n0.248410 0.751590 0.000000 Mg\n0.751590 0.248410 0.000000 Mg\n0.751590 0.751590 0.000000 Mg\n0.250002 0.250002 0.500000 Mg\n0.250002 0.749998 0.500000 Mg\n0.749998 0.250002 0.500000 Mg\n0.749998 0.749998 0.500000 Mg\n0.000000 0.249227 0.252306 Mg\n0.000000 0.750773 0.252306 Mg\n0.500000 0.247377 0.252623 Mg\n0.500000 0.752623 0.252623 Mg\n0.000000 0.249227 0.747694 Mg\n0.000000 0.750773 0.747694 Mg\n0.500000 0.247377 0.747377 Mg\n0.500000 0.752623 0.747377 Mg\n0.249227 0.000000 0.252306 Mg\n0.247377 0.500000 0.252623 Mg\n0.750773 0.000000 0.252306 Mg\n0.752623 0.500000 0.252623 Mg\n0.249227 0.000000 0.747694 Mg\n0.247377 0.500000 0.747377 Mg\n0.750773 0.000000 0.747694 Mg\n0.752623 0.500000 0.747377 Mg\n0.000000 0.000000 0.000000 Cr\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.265135 O\n0.000000 0.500000 0.251383 O\n0.500000 0.000000 0.251383 O\n0.500000 0.500000 0.263767 O\n0.000000 0.000000 0.734865 O\n0.000000 0.500000 0.748617 O\n0.500000 0.000000 0.748617 O\n0.500000 0.500000 0.736233 O\n0.250203 0.250203 0.249305 O\n0.250203 0.749797 0.249305 O\n0.749797 0.250203 0.249305 O\n0.749797 0.749797 0.249305 O\n0.250203 0.250203 0.750695 O\n0.250203 0.749797 0.750695 O\n0.749797 0.250203 0.750695 O\n0.749797 0.749797 0.750695 O\n0.000000 0.249168 0.000000 O\n0.000000 0.750832 0.000000 O\n0.500000 0.236023 0.000000 O\n0.500000 0.763977 0.000000 O\n0.000000 0.252287 0.500000 O\n0.000000 0.747713 0.500000 O\n0.500000 0.248489 0.500000 O\n0.500000 0.751511 0.500000 O\n0.249168 0.000000 0.000000 O\n0.236023 0.500000 0.000000 O\n0.750832 0.000000 0.000000 O\n0.763977 0.500000 0.000000 O\n0.252287 0.000000 0.500000 O\n0.248489 0.500000 0.500000 O\n0.747713 0.000000 0.500000 O\n0.751511 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cr",
"Cd",
"O"
],
"chemical_system": "Cd-Cr-Mg-O",
"density": 3.700051196299625,
"density_atomic": 0.10146027825969486,
"volume": 630.7887293211182,
"volume_molar": 5.935466434052052,
"formula_full": "Mg30 Cr1 Cd1 O32",
"formula_reduced": "Mg30CrCdO32",
"formula_anonymous": "ABC30D32",
"energy": -404.12020381,
"energy_per_atom": -6.31437818453125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -380.13720381,
"band_gap": 0.4937999999999993,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0088747,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.947000Z",
"spacegroup": 123
},
{
"id": "mp-1036237",
"created_at": "2022-09-04T14:45:54.747796Z",
"structure_string": "Mg14 Mn1 Fe1 O16\n1.0\n4.303141 0.000000 0.000000\n0.000000 8.538662 0.000000\n0.000000 0.000000 8.583704\nMg Mn Fe O\n14 1 1 16\ndirect\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.747978 0.000000 Mg\n0.500000 0.252022 0.000000 Mg\n0.500000 0.749315 0.500000 Mg\n0.500000 0.250685 0.500000 Mg\n0.500000 0.000000 0.747697 Mg\n0.500000 0.500000 0.750363 Mg\n0.500000 0.000000 0.252303 Mg\n0.500000 0.500000 0.249637 Mg\n0.000000 0.748746 0.747661 Mg\n0.000000 0.251254 0.747661 Mg\n0.000000 0.748746 0.252339 Mg\n0.000000 0.251254 0.252339 Mg\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.000000 Fe\n0.000000 0.000000 0.743032 O\n0.000000 0.500000 0.742059 O\n0.000000 0.000000 0.256968 O\n0.000000 0.500000 0.257941 O\n0.500000 0.750620 0.751072 O\n0.500000 0.249380 0.751072 O\n0.500000 0.750620 0.248928 O\n0.500000 0.249380 0.248928 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 0.744110 0.000000 O\n0.000000 0.255890 0.000000 O\n0.000000 0.750157 0.500000 O\n0.000000 0.249843 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"Mn",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-Mn-O",
"density": 3.7225887923786467,
"density_atomic": 0.10146116532140302,
"volume": 315.39160720884865,
"volume_molar": 5.935414541044741,
"formula_full": "Mg14 Mn1 Fe1 O16",
"formula_reduced": "Mg14MnFeO16",
"formula_anonymous": "ABC14D16",
"energy": -211.29084192,
"energy_per_atom": -6.60283881,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -196.37484192,
"band_gap": 1.7607,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.0088672,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:12.899000Z",
"spacegroup": 47
},
{
"id": "mp-753735",
"created_at": "2022-09-04T14:39:34.340261Z",
"structure_string": "Li5 Mn5 O9 F1\n1.0\n5.221764 0.000000 0.000000\n-1.081565 5.251198 0.000000\n-1.979736 -2.587585 7.188740\nLi Mn O F\n5 5 9 1\ndirect\n0.694686 0.419933 0.908609 Li\n0.110730 0.200705 0.700510 Li\n0.497961 0.975321 0.484044 Li\n0.900351 0.800058 0.307950 Li\n0.300721 0.609371 0.103318 Li\n0.385076 0.797237 0.803196 Mn\n0.796048 0.586455 0.598275 Mn\n0.202921 0.399462 0.398370 Mn\n0.607633 0.192971 0.197732 Mn\n0.003589 0.990699 0.006872 Mn\n0.018709 0.593567 0.835282 O\n0.371023 0.166697 0.949599 O\n0.448924 0.448776 0.649483 O\n0.866829 0.206028 0.433409 O\n0.134174 0.796998 0.570787 O\n0.288884 0.015878 0.255301 O\n0.544550 0.594868 0.367511 O\n0.628489 0.788825 0.028337 O\n0.948782 0.389931 0.163777 O\n0.749918 0.026218 0.737633 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Li",
"Mn",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O",
"density": 3.979419775308783,
"density_atomic": 0.10146157168070907,
"volume": 197.11896502981736,
"volume_molar": 5.935390769375389,
"formula_full": "Li5 Mn5 O9 F1",
"formula_reduced": "Li5Mn5O9F",
"formula_anonymous": "AB5C5D9",
"energy": -145.60072077,
"energy_per_atom": -7.2800360385000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -130.61572077,
"band_gap": 0.258,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.0012961,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.349000Z",
"spacegroup": 1
},
{
"id": "mp-768634",
"created_at": "2022-09-04T14:42:50.656834Z",
"structure_string": "Li6 Cr8 O16\n1.0\n-0.007973 3.089249 -5.017939\n-8.668222 -5.703612 -0.036749\n-1.708461 5.668623 0.000079\nLi Cr O\n6 8 16\ndirect\n0.001045 0.999916 0.499440 Li\n0.498987 0.500085 0.000478 Li\n0.498727 0.000260 0.501502 Li\n0.001272 0.499723 0.998454 Li\n0.498766 0.000285 0.999995 Li\n0.001199 0.499712 0.499996 Li\n0.749978 0.250006 0.750034 Cr\n0.250007 0.750003 0.249998 Cr\n0.749996 0.750033 0.250027 Cr\n0.750002 0.749977 0.750003 Cr\n0.750095 0.250011 0.249925 Cr\n0.249959 0.250002 0.749966 Cr\n0.249938 0.250005 0.249991 Cr\n0.250023 0.750018 0.749977 Cr\n0.120814 0.362175 0.120667 O\n0.622118 0.862186 0.619991 O\n0.379182 0.137830 0.379359 O\n0.877818 0.637811 0.880029 O\n0.626660 0.357555 0.103899 O\n0.127117 0.858154 0.605699 O\n0.626601 0.357543 0.626970 O\n0.127111 0.858079 0.125453 O\n0.107054 0.357179 0.625041 O\n0.603585 0.856774 0.126647 O\n0.393031 0.142800 0.874899 O\n0.896334 0.643223 0.373505 O\n0.873434 0.142419 0.873027 O\n0.372760 0.641896 0.374651 O\n0.873501 0.142431 0.395923 O\n0.372883 0.641912 0.894454 O\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Li",
"Cr",
"O"
],
"chemical_system": "Cr-Li-O",
"density": 4.007917770877238,
"density_atomic": 0.10146890036284403,
"volume": 295.65709190424445,
"volume_molar": 5.934962080465388,
"formula_full": "Li6 Cr8 O16",
"formula_reduced": "Li3Cr4O8",
"formula_anonymous": "A3B4C8",
"energy": -237.31788814,
"energy_per_atom": -7.9105962713333335,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -210.33388814,
"band_gap": 0.4685000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0023106,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:53.252000Z",
"spacegroup": 166
},
{
"id": "mp-1314393",
"created_at": "2022-09-04T14:39:20.170272Z",
"structure_string": "Li6 Mn6 Co2 O16\n1.0\n1.756670 -2.631205 -5.004172\n5.273721 1.469583 -2.521729\n1.726255 -8.697534 4.890964\nLi Mn Co O\n6 6 2 16\ndirect\n0.975216 0.499542 0.988772 Li\n0.540526 0.506747 0.526817 Li\n0.743748 0.497194 0.250881 Li\n0.253084 0.507393 0.750939 Li\n0.478972 0.500068 0.012695 Li\n0.022105 0.489298 0.479839 Li\n0.253515 0.016459 0.752398 Mn\n0.011590 0.992537 0.498198 Mn\n0.248551 0.985833 0.246749 Mn\n0.744424 0.991287 0.249083 Mn\n0.492072 0.001029 0.999956 Mn\n0.754528 0.010610 0.751040 Mn\n0.995216 0.001129 0.999749 Co\n0.502707 0.000170 0.499864 Co\n0.901405 0.229185 0.374403 O\n0.344638 0.256145 0.869208 O\n0.592330 0.744045 0.129474 O\n0.158790 0.774497 0.628351 O\n0.129845 0.201593 0.119105 O\n0.665146 0.214466 0.619334 O\n0.641249 0.198766 0.115283 O\n0.174700 0.219557 0.621998 O\n0.384668 0.194251 0.361468 O\n0.897673 0.212544 0.871394 O\n0.100028 0.791193 0.128874 O\n0.610771 0.802355 0.635952 O\n0.835273 0.777955 0.380227 O\n0.344287 0.801659 0.880623 O\n0.349306 0.779849 0.373980 O\n0.853637 0.802642 0.883347 O\n",
"nsites": 30,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.185109115676825,
"density_atomic": 0.10147201298765357,
"volume": 295.6480227079973,
"volume_molar": 5.934780027210787,
"formula_full": "Li6 Mn6 Co2 O16",
"formula_reduced": "Li3Mn3CoO8",
"formula_anonymous": "AB3C3D8",
"energy": -218.34210855,
"energy_per_atom": -7.278070285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -194.06610855,
"band_gap": 0.6854,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 22.0001111,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.453000Z",
"spacegroup": 1
}
]
}