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=-volume_molar&page=11519",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-volume_molar&page=11517",
"results": [
{
"id": "mp-1036825",
"created_at": "2022-09-04T14:46:53.565682Z",
"structure_string": "Mg30 Cd1 Ni1 O32\n1.0\n8.554899 0.000000 0.000000\n0.000000 8.554899 0.000000\n0.000000 0.000000 8.555550\nMg Cd Ni 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\n0.247095 0.247095 0.000000 Mg\n0.247095 0.752905 0.000000 Mg\n0.752905 0.247095 0.000000 Mg\n0.752905 0.752905 0.000000 Mg\n0.249750 0.249750 0.500000 Mg\n0.249750 0.750250 0.500000 Mg\n0.750250 0.249750 0.500000 Mg\n0.750250 0.750250 0.500000 Mg\n0.000000 0.249319 0.249506 Mg\n0.000000 0.750681 0.249506 Mg\n0.500000 0.247565 0.252101 Mg\n0.500000 0.752435 0.252101 Mg\n0.000000 0.249319 0.750494 Mg\n0.000000 0.750681 0.750494 Mg\n0.500000 0.247565 0.747899 Mg\n0.500000 0.752435 0.747899 Mg\n0.249319 0.000000 0.249506 Mg\n0.247565 0.500000 0.252101 Mg\n0.750681 0.000000 0.249506 Mg\n0.752435 0.500000 0.252101 Mg\n0.249319 0.000000 0.750494 Mg\n0.247565 0.500000 0.747899 Mg\n0.750681 0.000000 0.750494 Mg\n0.752435 0.500000 0.747899 Mg\n0.500000 0.500000 0.000000 Cd\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.251279 O\n0.000000 0.500000 0.251686 O\n0.500000 0.000000 0.251686 O\n0.500000 0.500000 0.263936 O\n0.000000 0.000000 0.748721 O\n0.000000 0.500000 0.748314 O\n0.500000 0.000000 0.748314 O\n0.500000 0.500000 0.736064 O\n0.250158 0.250158 0.249282 O\n0.250158 0.749842 0.249282 O\n0.749842 0.250158 0.249282 O\n0.749842 0.749842 0.249282 O\n0.250158 0.250158 0.750718 O\n0.250158 0.749842 0.750718 O\n0.749842 0.250158 0.750718 O\n0.749842 0.749842 0.750718 O\n0.000000 0.249040 0.000000 O\n0.000000 0.750960 0.000000 O\n0.500000 0.235911 0.000000 O\n0.500000 0.764089 0.000000 O\n0.000000 0.249327 0.500000 O\n0.000000 0.750673 0.500000 O\n0.500000 0.248058 0.500000 O\n0.500000 0.751942 0.500000 O\n0.249040 0.000000 0.000000 O\n0.235911 0.500000 0.000000 O\n0.750960 0.000000 0.000000 O\n0.764089 0.500000 0.000000 O\n0.249327 0.000000 0.500000 O\n0.248058 0.500000 0.500000 O\n0.750673 0.000000 0.500000 O\n0.751942 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Cd",
"Ni",
"O"
],
"chemical_system": "Cd-Mg-Ni-O",
"density": 3.7452293891195345,
"density_atomic": 0.10221208962387425,
"volume": 626.1490224445148,
"volume_molar": 5.89180867171448,
"formula_full": "Mg30 Cd1 Ni1 O32",
"formula_reduced": "Mg30CdNiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.65808302,
"energy_per_atom": -6.2602825471875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -376.13308302,
"band_gap": 3.7915,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.006647,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.610000Z",
"spacegroup": 123
},
{
"id": "mp-1181496",
"created_at": "2022-09-04T14:45:56.640278Z",
"structure_string": "Gd2 Co8 B8\n1.0\n5.016232 0.000000 0.000000\n0.000000 5.016232 0.000000\n0.000000 0.000000 6.998587\nGd Co B\n2 8 8\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Gd\n0.254318 0.500000 0.862922 Co\n0.745682 0.500000 0.862922 Co\n0.000000 0.754318 0.362922 Co\n0.000000 0.245682 0.362922 Co\n0.245682 0.000000 0.637078 Co\n0.754318 0.000000 0.637078 Co\n0.500000 0.745682 0.137078 Co\n0.500000 0.254318 0.137078 Co\n0.825512 0.500000 0.158124 B\n0.174488 0.500000 0.158124 B\n0.000000 0.325512 0.658124 B\n0.000000 0.674488 0.658124 B\n0.674488 0.000000 0.341876 B\n0.325512 0.000000 0.341876 B\n0.500000 0.174488 0.841876 B\n0.500000 0.825512 0.841876 B\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Gd",
"Co",
"B"
],
"chemical_system": "B-Co-Gd",
"density": 8.226703065238032,
"density_atomic": 0.10221318251033767,
"volume": 176.1025296143138,
"volume_molar": 5.891745675163701,
"formula_full": "Gd2 Co8 B8",
"formula_reduced": "Gd(CoB)4",
"formula_anonymous": "AB4C4",
"energy": -147.08473247,
"energy_per_atom": -8.171374026111112,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.08473247,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.7251758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:10.018000Z",
"spacegroup": 137
},
{
"id": "mp-1222165",
"created_at": "2022-09-04T14:44:02.353114Z",
"structure_string": "Mn23 B2 C4\n1.0\n-5.229975 0.000214 -5.208047\n5.229975 -5.208047 0.000214\n-5.229975 -5.208047 0.000214\nMn B C\n23 2 4\ndirect\n0.002521 0.006460 0.656367 Mn\n0.337173 0.341112 0.656367 Mn\n0.347816 0.000000 0.652184 Mn\n0.001889 0.336944 0.998774 Mn\n0.664283 0.999338 0.998774 Mn\n0.666378 0.000000 0.333622 Mn\n0.002521 0.658888 0.003939 Mn\n0.664283 0.663056 0.335055 Mn\n0.653676 0.659305 0.005629 Mn\n0.001889 0.000662 0.335055 Mn\n0.337173 0.993540 0.003939 Mn\n0.335065 0.340695 0.005629 Mn\n0.761465 0.379349 0.859186 Mn\n0.234952 0.382815 0.382233 Mn\n0.237947 0.855263 0.380110 Mn\n0.764627 0.381943 0.380110 Mn\n0.234952 0.617185 0.147863 Mn\n0.761465 0.620651 0.617884 Mn\n0.764627 0.144737 0.617316 Mn\n0.237947 0.618057 0.617316 Mn\n0.014270 0.000000 0.985730 Mn\n0.496425 0.250019 0.253557 Mn\n0.496425 0.749981 0.753594 Mn\n0.543048 0.272745 0.729696 B\n0.997559 0.727255 0.729696 B\n0.997672 0.277307 0.725021 C\n0.446575 0.724435 0.277860 C\n0.997706 0.275565 0.277860 C\n0.997672 0.722693 0.279634 C\n",
"nsites": 29,
"nelements": 3,
"elements": [
"Mn",
"B",
"C"
],
"chemical_system": "B-C-Mn",
"density": 7.8032942016641265,
"density_atomic": 0.10221593376110245,
"volume": 283.7131055103245,
"volume_molar": 5.8915870925514,
"formula_full": "Mn23 B2 C4",
"formula_reduced": "Mn23(BC2)2",
"formula_anonymous": "A2B4C23",
"energy": -265.05844522,
"energy_per_atom": -9.139946386896552,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -265.05844522,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 14.8324072,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:26.735000Z",
"spacegroup": 44
},
{
"id": "mp-776318",
"created_at": "2022-09-04T14:45:12.935548Z",
"structure_string": "Li8 Fe4 Ni12 O32\n1.0\n8.102475 0.000000 0.000000\n0.004415 8.141402 0.000000\n0.034946 0.017288 8.305239\nLi Fe Ni O\n8 4 12 32\ndirect\n0.999761 0.994478 0.001111 Li\n0.250668 0.254701 0.747160 Li\n0.749571 0.252228 0.244213 Li\n0.999094 0.496119 0.503668 Li\n0.500363 0.499498 0.002890 Li\n0.249636 0.751825 0.248612 Li\n0.751590 0.749044 0.747554 Li\n0.499773 0.000558 0.505157 Li\n0.875241 0.127561 0.627979 Fe\n0.122629 0.378551 0.124670 Fe\n0.627032 0.627126 0.378552 Fe\n0.376431 0.874131 0.872927 Fe\n0.128724 0.118174 0.373256 Ni\n0.376963 0.122509 0.128694 Ni\n0.624602 0.130819 0.880498 Ni\n0.376746 0.371392 0.375952 Ni\n0.620186 0.377764 0.632988 Ni\n0.872066 0.376547 0.876138 Ni\n0.371845 0.624236 0.620811 Ni\n0.120353 0.620330 0.866048 Ni\n0.873888 0.629136 0.121991 Ni\n0.127366 0.871336 0.616969 Ni\n0.878086 0.873971 0.377637 Ni\n0.627047 0.878483 0.124200 Ni\n0.126057 0.103771 0.602315 O\n0.894243 0.107477 0.380946 O\n0.609955 0.111165 0.109072 O\n0.145236 0.125496 0.145378 O\n0.392615 0.127554 0.899528 O\n0.358684 0.119799 0.354894 O\n0.625078 0.145913 0.652138 O\n0.856468 0.142543 0.873490 O\n0.137533 0.347962 0.369699 O\n0.371723 0.353176 0.147230 O\n0.641794 0.360529 0.874710 O\n0.614194 0.391231 0.384331 O\n0.862884 0.370072 0.649869 O\n0.381178 0.393870 0.604158 O\n0.103755 0.381681 0.881329 O\n0.876683 0.392096 0.102209 O\n0.391811 0.626684 0.394820 O\n0.602770 0.606972 0.625513 O\n0.890845 0.605982 0.876033 O\n0.353478 0.624778 0.849533 O\n0.106886 0.619128 0.116514 O\n0.142323 0.643411 0.619856 O\n0.861875 0.643216 0.373588 O\n0.639316 0.648048 0.131696 O\n0.357941 0.855624 0.628668 O\n0.127249 0.862831 0.842753 O\n0.864795 0.864336 0.150851 O\n0.895741 0.878792 0.604502 O\n0.648748 0.865027 0.377424 O\n0.110999 0.887078 0.388655 O\n0.387609 0.891940 0.113447 O\n0.620013 0.901303 0.875040 O\n",
"nsites": 56,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Ni",
"O"
],
"chemical_system": "Fe-Li-Ni-O",
"density": 4.531919013682261,
"density_atomic": 0.10221602619952413,
"volume": 547.8592944974093,
"volume_molar": 5.891581764531594,
"formula_full": "Li8 Fe4 Ni12 O32",
"formula_reduced": "Li2FeNi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -351.10759419,
"energy_per_atom": -6.269778467678571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -289.60759419,
"band_gap": 0.08,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 23.9996405,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:56.100000Z",
"spacegroup": 1
},
{
"id": "mp-1034314",
"created_at": "2022-09-04T14:39:07.324157Z",
"structure_string": "Na1 Mg14 Ga1 O16\n1.0\n8.542859 0.000000 -0.000000\n0.000000 8.542859 0.000000\n0.000000 0.000000 4.289638\nNa Mg Ga O\n1 14 1 16\ndirect\n0.000000 -0.000000 -0.000000 Na\n0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n0.000000 0.244920 0.500000 Mg\n0.000000 0.755080 0.500000 Mg\n0.500000 0.246144 0.500000 Mg\n0.500000 0.753856 0.500000 Mg\n0.244920 -0.000000 0.500000 Mg\n0.246144 0.500000 0.500000 Mg\n0.755080 -0.000000 0.500000 Mg\n0.753856 0.500000 0.500000 Mg\n0.244598 0.244598 -0.000000 Mg\n0.244598 0.755402 -0.000000 Mg\n0.755402 0.244598 0.000000 Mg\n0.755402 0.755402 -0.000000 Mg\n0.500000 0.500000 -0.000000 Ga\n0.266553 -0.000000 -0.000000 O\n0.263658 0.500000 0.000000 O\n0.733447 -0.000000 -0.000000 O\n0.736342 0.500000 -0.000000 O\n0.251462 0.251462 0.500000 O\n0.251462 0.748538 0.500000 O\n0.748538 0.251462 0.500000 O\n0.748538 0.748538 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 0.266553 -0.000000 O\n0.000000 0.733447 -0.000000 O\n0.500000 0.263658 0.000000 O\n0.500000 0.736342 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Na",
"Mg",
"Ga",
"O"
],
"chemical_system": "Ga-Mg-Na-O",
"density": 3.6544690343329154,
"density_atomic": 0.10221693577260574,
"volume": 313.0596682255079,
"volume_molar": 5.891529338540337,
"formula_full": "Na1 Mg14 Ga1 O16",
"formula_reduced": "NaMg14GaO16",
"formula_anonymous": "ABC14D16",
"energy": -198.78696721,
"energy_per_atom": -6.2120927253125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.79496721,
"band_gap": 4.3079,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.244000Z",
"spacegroup": 123
},
{
"id": "mp-23664",
"created_at": "2022-09-04T14:41:10.755540Z",
"structure_string": "Y1 H3 C3 O6\n1.0\n3.311072 -5.250661 0.000000\n3.311072 5.250661 0.000000\n-5.015368 0.000000 3.657695\nY H C O\n1 3 3 6\ndirect\n0.000804 0.000804 0.000804 Y\n0.366906 0.366906 0.850787 H\n0.850787 0.366906 0.366906 H\n0.366906 0.850787 0.366906 H\n0.611738 0.150481 0.611738 C\n0.150481 0.611738 0.611738 C\n0.611738 0.611738 0.150481 C\n0.592140 0.339578 0.592140 O\n0.284277 0.889104 0.889104 O\n0.889104 0.889104 0.284277 O\n0.889104 0.284277 0.889104 O\n0.339578 0.592140 0.592140 O\n0.592140 0.592140 0.339578 O\n",
"nsites": 13,
"nelements": 4,
"elements": [
"Y",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Y",
"density": 2.924124899584396,
"density_atomic": 0.1022170313168956,
"volume": 127.18037133848173,
"volume_molar": 5.8915238316108205,
"formula_full": "Y1 H3 C3 O6",
"formula_reduced": "YH3(CO2)3",
"formula_anonymous": "AB3C3D6",
"energy": -96.70983974,
"energy_per_atom": -7.439218441538462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -92.58783974,
"band_gap": 4.0051,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.00112,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.443000Z",
"spacegroup": 160
},
{
"id": "mp-720855",
"created_at": "2022-09-04T14:43:34.035990Z",
"structure_string": "Co4 H68 S8 N20 Cl4 O16\n1.0\n8.366850 0.000000 0.000000\n0.000000 10.377443 0.000000\n0.000000 0.000000 13.520810\nCo H S N Cl O\n4 68 8 20 4 16\ndirect\n0.250000 0.245553 0.664696 Co\n0.250000 0.254447 0.164696 Co\n0.750000 0.754447 0.335304 Co\n0.750000 0.745553 0.835304 Co\n0.150944 0.464802 0.593803 H\n0.349056 0.035198 0.093803 H\n0.650944 0.535198 0.406197 H\n0.849056 0.964802 0.906197 H\n0.849056 0.535198 0.406197 H\n0.650944 0.964802 0.906197 H\n0.349056 0.464802 0.593803 H\n0.150944 0.035198 0.093803 H\n0.250000 0.487632 0.697007 H\n0.250000 0.012368 0.197007 H\n0.750000 0.512368 0.302993 H\n0.750000 0.987632 0.802993 H\n0.971929 0.167079 0.583479 H\n0.528071 0.332921 0.083479 H\n0.471929 0.832921 0.416521 H\n0.028071 0.667079 0.916521 H\n0.028071 0.832921 0.416521 H\n0.471929 0.667079 0.916521 H\n0.528071 0.167079 0.583479 H\n0.971929 0.332921 0.083479 H\n0.046590 0.282203 0.511928 H\n0.453410 0.217797 0.011928 H\n0.546590 0.717797 0.488072 H\n0.953410 0.782203 0.988072 H\n0.953410 0.717797 0.488072 H\n0.546590 0.782203 0.988072 H\n0.453410 0.282203 0.511928 H\n0.046590 0.217797 0.011928 H\n0.117701 0.134656 0.506899 H\n0.382299 0.365344 0.006899 H\n0.617701 0.865344 0.493101 H\n0.882299 0.634656 0.993101 H\n0.882299 0.865344 0.493101 H\n0.617701 0.634656 0.993101 H\n0.382299 0.134656 0.506899 H\n0.117701 0.365344 0.006899 H\n0.962495 0.310348 0.730638 H\n0.537505 0.189652 0.230638 H\n0.462495 0.689652 0.269362 H\n0.037505 0.810348 0.769362 H\n0.037505 0.689652 0.269362 H\n0.462495 0.810348 0.769362 H\n0.537505 0.310348 0.730638 H\n0.962495 0.189652 0.230638 H\n0.041282 0.208338 0.811099 H\n0.458718 0.291662 0.311099 H\n0.541282 0.791662 0.188901 H\n0.958718 0.708338 0.688901 H\n0.958718 0.791662 0.188901 H\n0.541282 0.708338 0.688901 H\n0.458718 0.208338 0.811099 H\n0.041282 0.291662 0.311099 H\n0.099519 0.361018 0.810259 H\n0.400481 0.138982 0.310259 H\n0.599519 0.638982 0.189741 H\n0.900481 0.861018 0.689741 H\n0.900481 0.638982 0.189741 H\n0.599519 0.861018 0.689741 H\n0.400481 0.361018 0.810259 H\n0.099519 0.138982 0.310259 H\n0.250000 0.825202 0.588787 H\n0.250000 0.674798 0.088787 H\n0.750000 0.174798 0.411213 H\n0.750000 0.325202 0.911213 H\n0.250000 0.715475 0.511735 H\n0.250000 0.784525 0.011735 H\n0.750000 0.284525 0.488265 H\n0.750000 0.215475 0.988265 H\n0.250000 0.030644 0.702733 S\n0.250000 0.469356 0.202733 S\n0.750000 0.969356 0.297267 S\n0.750000 0.530644 0.797267 S\n0.250000 0.001470 0.855959 S\n0.250000 0.498530 0.355959 S\n0.750000 0.998530 0.144041 S\n0.750000 0.501470 0.644041 S\n0.250000 0.435296 0.632373 N\n0.250000 0.064704 0.132373 N\n0.750000 0.564704 0.367627 N\n0.750000 0.935296 0.867627 N\n0.076351 0.204258 0.554783 N\n0.423649 0.295742 0.054783 N\n0.576351 0.795742 0.445217 N\n0.923649 0.704258 0.945217 N\n0.923649 0.795742 0.445217 N\n0.576351 0.704258 0.945217 N\n0.423649 0.204258 0.554783 N\n0.076351 0.295742 0.054783 N\n0.066733 0.284712 0.765517 N\n0.433267 0.215288 0.265517 N\n0.566733 0.715288 0.234483 N\n0.933267 0.784712 0.734483 N\n0.933267 0.715288 0.234483 N\n0.566733 0.784712 0.734483 N\n0.433267 0.284712 0.765517 N\n0.066733 0.215288 0.265517 N\n0.250000 0.512919 0.897247 Cl\n0.250000 0.987081 0.397247 Cl\n0.750000 0.487081 0.102753 Cl\n0.750000 0.012919 0.602753 Cl\n0.250000 0.858713 0.861838 O\n0.250000 0.641287 0.361838 O\n0.750000 0.141287 0.138162 O\n0.750000 0.358713 0.638162 O\n0.103221 0.058480 0.898064 O\n0.396779 0.441520 0.398064 O\n0.603221 0.941520 0.101936 O\n0.896779 0.558480 0.601936 O\n0.896779 0.941520 0.101936 O\n0.603221 0.558480 0.601936 O\n0.396779 0.058480 0.898064 O\n0.103221 0.441520 0.398064 O\n0.250000 0.731503 0.583123 O\n0.250000 0.768497 0.083123 O\n0.750000 0.268497 0.416877 O\n0.750000 0.231503 0.916877 O\n",
"nsites": 120,
"nelements": 6,
"elements": [
"Co",
"H",
"S",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-Co-H-N-O-S",
"density": 1.7521463888485844,
"density_atomic": 0.10221772159305827,
"volume": 1173.964730672977,
"volume_molar": 5.8914840461567985,
"formula_full": "Co4 H68 S8 N20 Cl4 O16",
"formula_reduced": "CoH17S2N5ClO4",
"formula_anonymous": "ABC2D4E5F17",
"energy": -637.37172939,
"energy_per_atom": -5.31143107825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -610.15172939,
"band_gap": 1.5025,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0022285,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:25.379000Z",
"spacegroup": 62
},
{
"id": "mp-1227018",
"created_at": "2022-09-04T14:44:11.585067Z",
"structure_string": "Eu2 Mg2 Al22 O38\n1.0\n-2.836746 -4.912665 -0.000255\n-5.673492 0.000000 0.000000\n0.000000 -0.010571 -22.463833\nEu Mg Al O\n2 2 22 38\ndirect\n0.334566 0.332717 0.260633 Eu\n0.665434 0.667283 0.739367 Eu\n0.333948 0.333026 0.525191 Mg\n0.666052 0.666974 0.474809 Mg\n0.165627 0.667909 0.393120 Al\n0.667307 0.166347 0.393189 Al\n0.165627 0.166464 0.393120 Al\n0.834373 0.332091 0.606880 Al\n0.332693 0.833653 0.606811 Al\n0.834373 0.833536 0.606880 Al\n0.831745 0.335150 0.890746 Al\n0.334099 0.832951 0.890622 Al\n0.831745 0.833105 0.890746 Al\n0.168255 0.664850 0.109254 Al\n0.665901 0.167049 0.109378 Al\n0.168255 0.166895 0.109254 Al\n0.333472 0.333264 0.687243 Al\n0.666528 0.666736 0.312757 Al\n0.666776 0.666612 0.196977 Al\n0.333224 0.333388 0.803023 Al\n0.999958 0.000021 0.745048 Al\n0.000042 0.999979 0.254952 Al\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.668060 0.665970 0.074861 Al\n0.331940 0.334030 0.925139 Al\n0.148576 0.703660 0.556040 O\n0.704468 0.147766 0.556108 O\n0.148576 0.147765 0.556040 O\n0.851424 0.296340 0.443960 O\n0.295532 0.852234 0.443892 O\n0.851424 0.852235 0.443960 O\n0.848395 0.304086 0.056070 O\n0.305852 0.847074 0.056088 O\n0.848395 0.847520 0.056070 O\n0.151605 0.695914 0.943930 O\n0.694148 0.152926 0.943912 O\n0.151605 0.152480 0.943930 O\n0.000563 0.999719 0.654837 O\n0.999437 0.000281 0.345163 O\n0.000777 0.999612 0.153503 O\n0.999223 0.000388 0.846497 O\n0.506299 0.987756 0.652628 O\n0.987678 0.506161 0.652808 O\n0.506299 0.505946 0.652628 O\n0.493701 0.012245 0.347372 O\n0.012322 0.493839 0.347192 O\n0.493701 0.494054 0.347372 O\n0.509743 0.981177 0.148884 O\n0.980380 0.509810 0.148502 O\n0.509743 0.509080 0.148884 O\n0.490257 0.018823 0.851116 O\n0.019620 0.490190 0.851498 O\n0.490257 0.490920 0.851116 O\n0.332658 0.333671 0.437153 O\n0.667342 0.666329 0.562847 O\n0.665751 0.667124 0.931426 O\n0.334249 0.332876 0.068574 O\n0.182396 0.635808 0.748615 O\n0.635715 0.182143 0.748513 O\n0.182396 0.181796 0.748615 O\n0.817604 0.364192 0.251385 O\n0.364285 0.817857 0.251487 O\n0.817604 0.818204 0.251385 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Eu",
"Mg",
"Al",
"O"
],
"chemical_system": "Al-Eu-Mg-O",
"density": 4.1217261966767555,
"density_atomic": 0.10221826985197763,
"volume": 626.1111647915628,
"volume_molar": 5.891452446534918,
"formula_full": "Eu2 Mg2 Al22 O38",
"formula_reduced": "EuMgAl11O19",
"formula_anonymous": "ABC11D19",
"energy": -508.50053638,
"energy_per_atom": -7.9453208809375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -482.39453638,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 12.4371266,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:31.374000Z",
"spacegroup": 164
},
{
"id": "mp-1034537",
"created_at": "2022-09-04T14:46:11.955636Z",
"structure_string": "Mg14 V1 C1 O16\n1.0\n8.484757 0.000000 0.000000\n0.000000 8.781570 0.000000\n0.000000 0.000000 4.201549\nMg V C O\n14 1 1 16\ndirect\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.260132 0.500000 Mg\n0.000000 0.739868 0.500000 Mg\n0.500000 0.251817 0.500000 Mg\n0.500000 0.748183 0.500000 Mg\n0.252651 0.000000 0.500000 Mg\n0.246127 0.500000 0.500000 Mg\n0.747349 0.000000 0.500000 Mg\n0.753873 0.500000 0.500000 Mg\n0.246717 0.255771 0.000000 Mg\n0.246717 0.744229 0.000000 Mg\n0.753283 0.255771 0.000000 Mg\n0.753283 0.744229 0.000000 Mg\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.000000 C\n0.251377 0.000000 0.000000 O\n0.256066 0.500000 0.000000 O\n0.748623 0.000000 0.000000 O\n0.743934 0.500000 0.000000 O\n0.247487 0.251090 0.500000 O\n0.247487 0.748910 0.500000 O\n0.752513 0.251090 0.500000 O\n0.752513 0.748910 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 0.220899 0.000000 O\n0.000000 0.779101 0.000000 O\n0.500000 0.248898 0.000000 O\n0.500000 0.751102 0.000000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Mg",
"V",
"C",
"O"
],
"chemical_system": "C-Mg-O-V",
"density": 3.4966614700833367,
"density_atomic": 0.1022183742006745,
"volume": 313.0552628158396,
"volume_molar": 5.891446432299313,
"formula_full": "Mg14 V1 C1 O16",
"formula_reduced": "Mg14VCO16",
"formula_anonymous": "ABC14D16",
"energy": -205.26236089,
"energy_per_atom": -6.4144487778125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -192.57036089,
"band_gap": 2.6329,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 2.9999997,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:21.995000Z",
"spacegroup": 47
},
{
"id": "mp-759196",
"created_at": "2022-09-04T14:45:07.491648Z",
"structure_string": "Li6 Fe4 Co6 O20\n1.0\n2.876584 0.000000 0.000000\n0.000000 5.258028 0.000000\n0.000000 1.603445 23.284320\nLi Fe Co O\n6 4 6 20\ndirect\n0.000000 0.801904 0.604166 Li\n0.500000 0.794054 0.100852 Li\n0.000000 0.436217 0.787746 Li\n0.500000 0.159785 0.912884 Li\n0.500000 0.428866 0.286528 Li\n0.000000 0.168740 0.411155 Li\n0.000000 0.902868 0.301452 Fe\n0.000000 0.499405 0.503907 Fe\n0.000000 0.305962 0.095829 Fe\n0.500000 0.092018 0.198471 Fe\n0.500000 0.907979 0.800493 Co\n0.000000 0.693914 0.896123 Co\n0.500000 0.510808 0.995099 Co\n0.500000 0.688442 0.401816 Co\n0.500000 0.296627 0.604426 Co\n0.000000 0.102885 0.701969 Co\n0.500000 0.999124 0.653174 O\n0.500000 0.793598 0.942557 O\n0.000000 0.808946 0.754579 O\n0.000000 0.978923 0.144820 O\n0.000000 0.805237 0.446496 O\n0.500000 0.594559 0.846357 O\n0.500000 0.780137 0.254367 O\n0.500000 0.607234 0.557695 O\n0.000000 0.394239 0.947333 O\n0.000000 0.569727 0.356201 O\n0.000000 0.400859 0.649997 O\n0.000000 0.628793 0.039863 O\n0.500000 0.383916 0.450068 O\n0.500000 0.208963 0.750577 O\n0.500000 0.425432 0.142425 O\n0.000000 0.182896 0.559391 O\n0.000000 0.010220 0.848957 O\n0.000000 0.222427 0.251302 O\n0.500000 0.215395 0.042954 O\n0.500000 0.001264 0.357911 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Co",
"O"
],
"chemical_system": "Co-Fe-Li-O",
"density": 4.42560069772764,
"density_atomic": 0.10222073198752263,
"volume": 352.1790472444892,
"volume_molar": 5.89131054230279,
"formula_full": "Li6 Fe4 Co6 O20",
"formula_reduced": "Li3Fe2Co3O10",
"formula_anonymous": "A2B3C3D10",
"energy": -244.47081177,
"energy_per_atom": -6.790855882500001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -211.87881177,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.1986671,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:54.068000Z",
"spacegroup": 6
},
{
"id": "mp-1037585",
"created_at": "2022-09-04T14:48:05.040251Z",
"structure_string": "Mg30 Zn1 Si1 O32\n1.0\n8.554028 0.000000 0.000000\n0.000000 8.554028 0.000000\n0.000000 0.000000 8.556317\nMg Zn Si 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\n0.248548 0.248548 0.000000 Mg\n0.248548 0.751452 0.000000 Mg\n0.751452 0.248548 0.000000 Mg\n0.751452 0.751452 0.000000 Mg\n0.249951 0.249951 0.500000 Mg\n0.249951 0.750049 0.500000 Mg\n0.750049 0.249951 0.500000 Mg\n0.750049 0.750049 0.500000 Mg\n0.000000 0.249884 0.249958 Mg\n0.000000 0.750116 0.249958 Mg\n0.500000 0.248636 0.251255 Mg\n0.500000 0.751364 0.251255 Mg\n0.000000 0.249884 0.750042 Mg\n0.000000 0.750116 0.750042 Mg\n0.500000 0.248636 0.748745 Mg\n0.500000 0.751364 0.748745 Mg\n0.249884 0.000000 0.249958 Mg\n0.248636 0.500000 0.251255 Mg\n0.750116 0.000000 0.249958 Mg\n0.751364 0.500000 0.251255 Mg\n0.249884 0.000000 0.750042 Mg\n0.248636 0.500000 0.748745 Mg\n0.750116 0.000000 0.750042 Mg\n0.751364 0.500000 0.748745 Mg\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 Si\n0.000000 0.000000 0.253949 O\n0.000000 0.500000 0.251385 O\n0.500000 0.000000 0.251385 O\n0.500000 0.500000 0.259769 O\n0.000000 0.000000 0.746051 O\n0.000000 0.500000 0.748615 O\n0.500000 0.000000 0.748615 O\n0.500000 0.500000 0.740231 O\n0.250303 0.250303 0.249304 O\n0.250303 0.749697 0.249304 O\n0.749697 0.250303 0.249304 O\n0.749697 0.749697 0.249304 O\n0.250303 0.250303 0.750696 O\n0.250303 0.749697 0.750696 O\n0.749697 0.250303 0.750696 O\n0.749697 0.749697 0.750696 O\n0.000000 0.252284 0.000000 O\n0.000000 0.747716 0.000000 O\n0.500000 0.240528 0.000000 O\n0.500000 0.759472 0.000000 O\n0.000000 0.249984 0.500000 O\n0.000000 0.750016 0.500000 O\n0.500000 0.248873 0.500000 O\n0.500000 0.751127 0.500000 O\n0.252284 0.000000 0.000000 O\n0.240528 0.500000 0.000000 O\n0.747716 0.000000 0.000000 O\n0.759472 0.500000 0.000000 O\n0.249984 0.000000 0.500000 O\n0.248873 0.500000 0.500000 O\n0.750016 0.000000 0.500000 O\n0.751127 0.500000 0.500000 O\n",
"nsites": 64,
"nelements": 4,
"elements": [
"Mg",
"Zn",
"Si",
"O"
],
"chemical_system": "Mg-O-Si-Zn",
"density": 3.5398124271029805,
"density_atomic": 0.10222374154545123,
"volume": 626.0776511642748,
"volume_molar": 5.891137096877252,
"formula_full": "Mg30 Zn1 Si1 O32",
"formula_reduced": "Mg30ZnSiO32",
"formula_anonymous": "ABC30D32",
"energy": -400.35888002,
"energy_per_atom": -6.2556075003125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -378.37488002,
"band_gap": 1.8216,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0023467,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:26.475000Z",
"spacegroup": 123
},
{
"id": "mp-1194847",
"created_at": "2022-09-04T14:41:37.078756Z",
"structure_string": "Y4 B12 H132 N28\n1.0\n8.386994 0.000000 0.000000\n0.000000 13.818232 0.000000\n0.000000 0.000000 14.855908\nY B H N\n4 12 132 28\ndirect\n0.248589 0.716428 0.583864 Y\n0.751411 0.216428 0.416136 Y\n0.248589 0.216428 0.916136 Y\n0.751411 0.716428 0.083864 Y\n0.813377 0.407879 0.085072 B\n0.186623 0.907879 0.914928 B\n0.813377 0.907879 0.414928 B\n0.186623 0.407879 0.585072 B\n0.768025 0.726714 0.746077 B\n0.231975 0.226714 0.253923 B\n0.768025 0.226714 0.753923 B\n0.231975 0.726714 0.246077 B\n0.679194 0.552652 0.414368 B\n0.320806 0.052652 0.585632 B\n0.679194 0.052652 0.085632 B\n0.320806 0.552652 0.914368 B\n0.787036 0.618180 0.268544 H\n0.212964 0.118180 0.731456 H\n0.787036 0.118180 0.231456 H\n0.212964 0.618180 0.768544 H\n0.758764 0.043901 0.534500 H\n0.241236 0.543901 0.465500 H\n0.758764 0.543901 0.965500 H\n0.241236 0.043901 0.034500 H\n0.180240 0.353784 0.758005 H\n0.819760 0.853784 0.241995 H\n0.180240 0.853784 0.741995 H\n0.819760 0.353784 0.258005 H\n0.444910 0.802691 0.159097 H\n0.555090 0.302691 0.840903 H\n0.444910 0.302691 0.340903 H\n0.555090 0.802691 0.659097 H\n0.725668 0.318340 0.596494 H\n0.274332 0.818340 0.403506 H\n0.725668 0.818340 0.903506 H\n0.274332 0.318340 0.096494 H\n0.529181 0.618746 0.677933 H\n0.470819 0.118746 0.322067 H\n0.529181 0.118746 0.822067 H\n0.470819 0.618746 0.177933 H\n0.890890 0.197981 0.902163 H\n0.109110 0.697981 0.097837 H\n0.890890 0.697981 0.597837 H\n0.109110 0.197981 0.402163 H\n0.537355 0.588425 0.571203 H\n0.462645 0.088425 0.428797 H\n0.537355 0.088425 0.928797 H\n0.462645 0.588425 0.071203 H\n0.877440 0.556517 0.188966 H\n0.122560 0.056517 0.811034 H\n0.877440 0.056517 0.311034 H\n0.122560 0.556517 0.688966 H\n0.013393 0.337306 0.812429 H\n0.986607 0.837306 0.187571 H\n0.013393 0.837306 0.687571 H\n0.986607 0.337306 0.312429 H\n0.895219 0.355347 0.555763 H\n0.104781 0.855347 0.444237 H\n0.895219 0.855347 0.944237 H\n0.104781 0.355347 0.055763 H\n0.777730 0.136213 0.606292 H\n0.222270 0.636213 0.393708 H\n0.777730 0.636213 0.893708 H\n0.222270 0.136213 0.106292 H\n0.439607 0.824033 0.051168 H\n0.560393 0.324033 0.948832 H\n0.439607 0.324033 0.448832 H\n0.560393 0.824033 0.551168 H\n0.920718 0.249378 0.000177 H\n0.079282 0.749378 0.999823 H\n0.920718 0.749378 0.499823 H\n0.079282 0.249378 0.500177 H\n0.933656 0.132304 0.990664 H\n0.066344 0.632304 0.009336 H\n0.933656 0.632304 0.509336 H\n0.066344 0.132304 0.490664 H\n0.408973 0.533684 0.636876 H\n0.591027 0.033684 0.363124 H\n0.408973 0.033684 0.863124 H\n0.591027 0.533684 0.136876 H\n0.601330 0.104637 0.568794 H\n0.398670 0.604637 0.431206 H\n0.601330 0.604637 0.931206 H\n0.398670 0.104637 0.068794 H\n0.148149 0.415240 0.850637 H\n0.851851 0.915240 0.149363 H\n0.148149 0.915240 0.649363 H\n0.851851 0.415240 0.350637 H\n0.967209 0.650461 0.236037 H\n0.032791 0.150461 0.763963 H\n0.967209 0.150461 0.263963 H\n0.032791 0.650461 0.736037 H\n0.549310 0.892579 0.115348 H\n0.450690 0.392579 0.884652 H\n0.549310 0.392579 0.384652 H\n0.450690 0.892579 0.615348 H\n0.729683 0.405524 0.519770 H\n0.270317 0.905524 0.480230 H\n0.729683 0.905524 0.980230 H\n0.270317 0.405524 0.019770 H\n0.908201 0.475771 0.078021 H\n0.091799 0.975771 0.921979 H\n0.908201 0.975771 0.421979 H\n0.091799 0.475771 0.578021 H\n0.871915 0.721635 0.804408 H\n0.128085 0.221635 0.195592 H\n0.871915 0.221635 0.695592 H\n0.128085 0.721635 0.304408 H\n0.614907 0.510003 0.477615 H\n0.385093 0.010003 0.522385 H\n0.614907 0.010003 0.022385 H\n0.385093 0.510003 0.977615 H\n0.650675 0.639602 0.419138 H\n0.349325 0.139602 0.580862 H\n0.650675 0.139602 0.080862 H\n0.349325 0.639602 0.919138 H\n0.738120 0.398882 0.014456 H\n0.261880 0.898882 0.985544 H\n0.738120 0.898882 0.485544 H\n0.261880 0.398882 0.514456 H\n0.765746 0.650621 0.702999 H\n0.234254 0.150621 0.297001 H\n0.765746 0.150621 0.797001 H\n0.234254 0.650621 0.202999 H\n0.824356 0.538870 0.418048 H\n0.175644 0.038870 0.581952 H\n0.824356 0.038870 0.081952 H\n0.175644 0.538870 0.918048 H\n0.637057 0.740002 0.781474 H\n0.362943 0.240002 0.218526 H\n0.637057 0.240002 0.718526 H\n0.362943 0.740002 0.281474 H\n0.719557 0.422747 0.147650 H\n0.280443 0.922747 0.852350 H\n0.719557 0.922747 0.352350 H\n0.280443 0.422747 0.647650 H\n0.625507 0.519815 0.343394 H\n0.374493 0.019815 0.656606 H\n0.625507 0.019815 0.156606 H\n0.374493 0.519815 0.843394 H\n0.798614 0.795496 0.696280 H\n0.201386 0.295496 0.303720 H\n0.798614 0.295496 0.803720 H\n0.201386 0.795496 0.196280 H\n0.886954 0.333022 0.101876 H\n0.113046 0.833022 0.898124 H\n0.886954 0.833022 0.398124 H\n0.113046 0.333022 0.601876 H\n0.718774 0.112394 0.549851 N\n0.281226 0.612394 0.450149 N\n0.718774 0.612394 0.950149 N\n0.281226 0.112394 0.049851 N\n0.962856 0.195659 0.958349 N\n0.037144 0.695659 0.041651 N\n0.962856 0.695659 0.541651 N\n0.037144 0.195659 0.458349 N\n0.859009 0.625620 0.212963 N\n0.140991 0.125620 0.787037 N\n0.859009 0.125620 0.287037 N\n0.140991 0.625620 0.712963 N\n0.516057 0.821579 0.105362 N\n0.483943 0.321579 0.894638 N\n0.516057 0.321579 0.394638 N\n0.483943 0.821579 0.605362 N\n0.459580 0.600186 0.623727 N\n0.540420 0.100186 0.376273 N\n0.459580 0.100186 0.876273 N\n0.540420 0.600186 0.123727 N\n0.133646 0.347986 0.821955 N\n0.866354 0.847986 0.178045 N\n0.133646 0.847986 0.678045 N\n0.866354 0.347986 0.321955 N\n0.779259 0.340168 0.537727 N\n0.220741 0.840168 0.462273 N\n0.779259 0.840168 0.962273 N\n0.220741 0.340168 0.037727 N\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Y",
"density": 0.9746900767364047,
"density_atomic": 0.10222441980249908,
"volume": 1721.7021171657198,
"volume_molar": 5.891098009296578,
"formula_full": "Y4 B12 H132 N28",
"formula_reduced": "YB3H33N7",
"formula_anonymous": "AB3C7D33",
"energy": -860.5453017699998,
"energy_per_atom": -4.889461941874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -850.43730177,
"band_gap": 5.4364,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.422000Z",
"spacegroup": 29
}
]
}