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=-total_magnetization&page=11524",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-total_magnetization&page=11522",
"results": [
{
"id": "mp-570998",
"created_at": "2022-09-04T14:40:10.455059Z",
"structure_string": "Na1 Li2 N1\n1.0\n1.829171 -3.168216 0.000000\n1.829171 3.168216 0.000000\n0.000000 0.000000 4.761416\nNa Li N\n1 2 1\ndirect\n0.000000 0.000000 0.500000 Na\n0.333333 0.666667 0.000000 Li\n0.666667 0.333333 0.000000 Li\n0.000000 0.000000 0.000000 N\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Li",
"N"
],
"chemical_system": "Li-N-Na",
"density": 1.5309038712405039,
"density_atomic": 0.07248110044418561,
"volume": 55.186800082874264,
"volume_molar": 8.308566954826214,
"formula_full": "Na1 Li2 N1",
"formula_reduced": "NaLi2N",
"formula_anonymous": "ABC2",
"energy": -14.48488737,
"energy_per_atom": -3.6212218425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.12388737,
"band_gap": 0.6496000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.087000Z",
"spacegroup": 191
},
{
"id": "mp-1220151",
"created_at": "2022-09-04T14:48:14.218194Z",
"structure_string": "Ni1 Te8 Mo6\n1.0\n7.154926 0.000000 0.000000\n-0.005979 7.183097 0.000000\n-0.688707 -0.155053 7.202995\nNi Te Mo\n1 8 6\ndirect\n0.827929 0.931670 0.507218 Ni\n0.792468 0.773510 0.805907 Te\n0.205029 0.228732 0.210850 Te\n0.902592 0.255905 0.637661 Te\n0.106031 0.750845 0.374474 Te\n0.269372 0.626473 0.866732 Te\n0.731403 0.373479 0.129195 Te\n0.587883 0.887013 0.243629 Te\n0.388739 0.119486 0.739327 Te\n0.590458 0.443623 0.747439 Mo\n0.413985 0.546690 0.246326 Mo\n0.756514 0.570965 0.457667 Mo\n0.248122 0.423515 0.541808 Mo\n0.459884 0.760293 0.576971 Mo\n0.547791 0.243302 0.423198 Mo\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Ni",
"Te",
"Mo"
],
"chemical_system": "Mo-Ni-Te",
"density": 7.4242418220235775,
"density_atomic": 0.04051923787891262,
"volume": 370.1945245077384,
"volume_molar": 14.862423567779135,
"formula_full": "Ni1 Te8 Mo6",
"formula_reduced": "Ni(Te4Mo3)2",
"formula_anonymous": "AB6C8",
"energy": -102.98845908,
"energy_per_atom": -6.865897272,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -99.61245908,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:40:11.286000Z",
"spacegroup": 1
},
{
"id": "mp-755176",
"created_at": "2022-09-04T14:48:18.191319Z",
"structure_string": "Ni4 Te4 O16\n1.0\n-1.731863 4.333864 2.646618\n0.001570 -3.226036 5.285017\n8.519783 2.549784 5.179401\nNi Te O\n4 4 16\ndirect\n0.250446 0.874864 0.749949 Ni\n0.749561 0.625154 0.250052 Ni\n0.249989 0.374917 0.749846 Ni\n0.749933 0.125051 0.250197 Ni\n0.249947 0.375026 0.249961 Te\n0.249921 0.875044 0.249969 Te\n0.750078 0.124978 0.750031 Te\n0.750111 0.624958 0.750023 Te\n0.407027 0.577562 0.844792 O\n0.407041 0.077661 0.844789 O\n0.906961 0.327713 0.344878 O\n0.906975 0.827613 0.344877 O\n0.093046 0.172291 0.655118 O\n0.093030 0.672385 0.655124 O\n0.592979 0.922440 0.155204 O\n0.592964 0.422337 0.155212 O\n0.354313 0.068959 0.362119 O\n0.354360 0.568982 0.362086 O\n0.854419 0.818949 0.862077 O\n0.854427 0.318946 0.862081 O\n0.145579 0.681056 0.137918 O\n0.145570 0.181053 0.137913 O\n0.645683 0.431039 0.637876 O\n0.645638 0.931024 0.637908 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ni",
"Te",
"O"
],
"chemical_system": "Ni-O-Te",
"density": 5.193029049137061,
"density_atomic": 0.07496830149421195,
"volume": 320.13530414388487,
"volume_molar": 8.032916099166192,
"formula_full": "Ni4 Te4 O16",
"formula_reduced": "NiTeO4",
"formula_anonymous": "ABC4",
"energy": -146.35874651,
"energy_per_atom": -6.098281104583333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -125.20274651,
"band_gap": 0.4447000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:01.483000Z",
"spacegroup": 10
},
{
"id": "mp-1080434",
"created_at": "2022-09-04T14:45:33.643987Z",
"structure_string": "Sr8 Y4 Co4 O24\n1.0\n-5.790425 0.000301 -0.000135\n2.895569 -8.685373 -3.987481\n0.000490 -5.789572 7.973840\nSr Y Co O\n8 4 4 24\ndirect\n0.687255 0.374794 0.437517 Sr\n0.437532 0.875131 0.187460 Sr\n0.187441 0.374886 0.937519 Sr\n0.937500 0.875139 0.687526 Sr\n0.312442 0.624871 0.562510 Sr\n0.062650 0.125165 0.312488 Sr\n0.812567 0.624828 0.062464 Sr\n0.562613 0.125188 0.812516 Sr\n0.124997 0.249997 0.625004 Y\n0.875000 0.749999 0.375022 Y\n0.625022 0.250054 0.125005 Y\n0.374973 0.749935 0.874988 Y\n0.499912 0.999820 0.499964 Co\n0.250070 0.500149 0.250105 Co\n0.750113 0.500217 0.749945 Co\n0.999907 0.999818 0.999975 Co\n0.805856 0.611684 0.582139 O\n0.555901 0.111994 0.332307 O\n0.305659 0.611684 0.082121 O\n0.055908 0.111873 0.832333 O\n0.194229 0.388111 0.417724 O\n0.944189 0.888335 0.167828 O\n0.694037 0.388112 0.917697 O\n0.444225 0.888214 0.667839 O\n0.791050 0.116369 0.558190 O\n0.540973 0.616413 0.308261 O\n0.291033 0.116356 0.058215 O\n0.041026 0.616473 0.808201 O\n0.458941 0.383654 0.691774 O\n0.208989 0.883517 0.441816 O\n0.958955 0.383686 0.191733 O\n0.709023 0.883533 0.941813 O\n0.325303 0.116376 0.558167 O\n0.075468 0.616490 0.308167 O\n0.825286 0.116361 0.058224 O\n0.575455 0.616492 0.808203 O\n0.924718 0.383636 0.691770 O\n0.674518 0.883493 0.441837 O\n0.424715 0.383619 0.191827 O\n0.174549 0.883537 0.941806 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Sr",
"Y",
"Co",
"O"
],
"chemical_system": "Co-O-Sr-Y",
"density": 5.205918382647697,
"density_atomic": 0.07480937781074272,
"volume": 534.6923229490615,
"volume_molar": 8.049981080226566,
"formula_full": "Sr8 Y4 Co4 O24",
"formula_reduced": "Sr2YCoO6",
"formula_anonymous": "ABC2D6",
"energy": -289.72508561,
"energy_per_atom": -7.24312714025,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -266.68508561,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:07.646000Z",
"spacegroup": 225
},
{
"id": "mp-27186",
"created_at": "2022-09-04T14:42:41.678611Z",
"structure_string": "Mg4 V4 O12\n1.0\n0.000000 -0.000001 -5.307298\n8.002978 -5.127789 -0.000001\n-2.669660 -5.130900 -0.000001\nMg V O\n4 4 12\ndirect\n0.488548 0.212609 0.638000 Mg\n0.488549 0.712538 0.137934 Mg\n0.988548 0.787391 0.362000 Mg\n0.988548 0.287462 0.862067 Mg\n0.486977 0.535102 0.605276 V\n0.986977 0.464898 0.394724 V\n0.487210 0.035093 0.105299 V\n0.987211 0.964907 0.894701 V\n0.485024 0.117337 0.352276 O\n0.485000 0.617374 0.852058 O\n0.985025 0.882663 0.647724 O\n0.985000 0.382626 0.147942 O\n0.237720 0.119268 0.880174 O\n0.237643 0.619342 0.380028 O\n0.237609 0.380332 0.619009 O\n0.237722 0.880425 0.118912 O\n0.737720 0.880732 0.119826 O\n0.737643 0.380658 0.619972 O\n0.737608 0.619668 0.380991 O\n0.737722 0.119575 0.881088 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"V",
"O"
],
"chemical_system": "Mg-O-V",
"density": 2.8171139279738844,
"density_atomic": 0.06882671878416677,
"volume": 290.58482451731953,
"volume_molar": 8.749713579815987,
"formula_full": "Mg4 V4 O12",
"formula_reduced": "MgVO3",
"formula_anonymous": "ABC3",
"energy": -157.61155588,
"energy_per_atom": -7.880577794,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.56755588,
"band_gap": 2.478,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:52.740000Z",
"spacegroup": 63
},
{
"id": "mp-578601",
"created_at": "2022-09-04T14:47:16.731541Z",
"structure_string": "Na1 Nb1 O2\n1.0\n5.974872 -1.491266 0.000000\n5.974872 1.491266 0.000000\n5.602668 0.000000 2.555990\nNa Nb O\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Nb\n0.256638 0.256638 0.256638 O\n0.743362 0.743362 0.743362 O\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Na",
"Nb",
"O"
],
"chemical_system": "Na-Nb-O",
"density": 5.391747828560103,
"density_atomic": 0.08781872412900611,
"volume": 45.54837296570127,
"volume_molar": 6.857467834710793,
"formula_full": "Na1 Nb1 O2",
"formula_reduced": "NaNbO2",
"formula_anonymous": "ABC2",
"energy": -30.6343178,
"energy_per_atom": -7.65857945,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -29.2603178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.579000Z",
"spacegroup": 166
},
{
"id": "mp-727148",
"created_at": "2022-09-04T14:39:28.816556Z",
"structure_string": "Pr2 Cl6 O12\n1.0\n5.902722 0.000000 0.000000\n0.000000 6.962997 0.000000\n0.000000 2.925980 8.048487\nPr Cl O\n2 6 12\ndirect\n0.120425 0.500000 0.250000 Pr\n0.879575 0.500000 0.750000 Pr\n0.629244 0.242040 0.505017 Cl\n0.370756 0.757960 0.494983 Cl\n0.629244 0.757960 0.994983 Cl\n0.370756 0.242040 0.005017 Cl\n0.139475 0.000000 0.750000 Cl\n0.860525 0.000000 0.250000 Cl\n0.016086 0.851632 0.193629 O\n0.983914 0.148368 0.806371 O\n0.016086 0.148368 0.306371 O\n0.983914 0.851632 0.693629 O\n0.458234 0.720237 0.141716 O\n0.541766 0.279763 0.858284 O\n0.458234 0.279763 0.358284 O\n0.541766 0.720237 0.641716 O\n0.195020 0.431517 0.971966 O\n0.804980 0.568483 0.028034 O\n0.195020 0.568483 0.528034 O\n0.804980 0.431517 0.471966 O\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Pr",
"Cl",
"O"
],
"chemical_system": "Cl-O-Pr",
"density": 3.446222911256035,
"density_atomic": 0.060459870263032525,
"volume": 330.7979311399344,
"volume_molar": 9.960558522207362,
"formula_full": "Pr2 Cl6 O12",
"formula_reduced": "Pr(ClO2)3",
"formula_anonymous": "AB3C6",
"energy": -102.22129422,
"energy_per_atom": -5.111064711,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -93.97729422,
"band_gap": 2.2747999999999995,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.060000Z",
"spacegroup": 13
},
{
"id": "mp-1222798",
"created_at": "2022-09-04T14:39:26.818067Z",
"structure_string": "Li28 Mg2 Si8\n1.0\n-5.327029 5.327029 5.315688\n5.327029 -5.327029 5.315688\n5.327029 5.327029 -5.315688\nLi Mg Si\n28 2 8\ndirect\n0.064110 0.538006 0.275043 Li\n0.262963 0.789068 0.724957 Li\n0.185890 0.960932 0.973895 Li\n0.987037 0.211994 0.026105 Li\n0.039068 0.012963 0.224957 Li\n0.788006 0.814110 0.775043 Li\n0.461994 0.737037 0.526105 Li\n0.210932 0.935890 0.473895 Li\n0.716631 0.346423 0.062288 Li\n0.965865 0.403577 0.870208 Li\n0.284135 0.654343 0.937712 Li\n0.533369 0.095657 0.129792 Li\n0.690293 0.857086 0.088699 Li\n0.481614 0.892914 0.333207 Li\n0.559707 0.148407 0.666793 Li\n0.768386 0.601593 0.911301 Li\n0.851593 0.518386 0.411301 Li\n0.398407 0.309707 0.166793 Li\n0.142914 0.231614 0.833207 Li\n0.107086 0.440293 0.588699 Li\n0.904343 0.034135 0.437712 Li\n0.345657 0.283369 0.629792 Li\n0.596423 0.466631 0.562288 Li\n0.653577 0.715865 0.370208 Li\n0.999686 0.875000 0.624686 Li\n0.250314 0.375000 0.375314 Li\n0.125000 0.749686 0.124686 Li\n0.625000 0.000314 0.875314 Li\n0.500000 0.500000 0.000000 Mg\n0.750000 0.250000 0.500000 Mg\n0.288900 0.535113 0.160879 Si\n0.374234 0.128021 0.839121 Si\n0.961100 0.621979 0.746213 Si\n0.875766 0.214887 0.253787 Si\n0.378021 0.124234 0.339121 Si\n0.785113 0.038900 0.660879 Si\n0.464887 0.625766 0.753787 Si\n0.871979 0.711100 0.246213 Si\n",
"nsites": 38,
"nelements": 3,
"elements": [
"Li",
"Mg",
"Si"
],
"chemical_system": "Li-Mg-Si",
"density": 1.2869835942063519,
"density_atomic": 0.06297874480615306,
"volume": 603.3781733339242,
"volume_molar": 9.562179714022554,
"formula_full": "Li28 Mg2 Si8",
"formula_reduced": "Li14MgSi4",
"formula_anonymous": "AB4C14",
"energy": -109.05451181,
"energy_per_atom": -2.869855573947368,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -109.62251181,
"band_gap": 0.0989999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.859000Z",
"spacegroup": 122
},
{
"id": "mp-18952",
"created_at": "2022-09-04T14:46:17.548117Z",
"structure_string": "Ca8 Mn4 O14\n1.0\n5.422121 0.000160 0.000002\n2.711239 6.167016 0.000001\n0.000004 0.000000 10.101071\nCa Mn O\n8 4 14\ndirect\n0.054666 0.304400 0.125158 Ca\n0.858994 0.695614 0.374822 Ca\n0.445335 0.695600 0.625158 Ca\n0.641005 0.304386 0.874822 Ca\n0.359036 0.695604 0.125167 Ca\n0.554632 0.304393 0.374830 Ca\n0.140965 0.304396 0.625166 Ca\n0.945366 0.695607 0.874830 Ca\n0.232298 0.000006 0.375334 Mn\n0.267703 0.999995 0.875326 Mn\n0.732297 0.000001 0.124698 Mn\n0.767703 0.000000 0.624694 Mn\n0.499984 0.000001 0.500003 O\n0.000017 0.999999 0.000003 O\n0.087357 0.000011 0.693031 O\n0.587405 0.000009 0.806973 O\n0.412644 0.999990 0.193031 O\n0.912593 0.999991 0.306974 O\n0.899755 0.677867 0.120219 O\n0.077509 0.322138 0.379779 O\n0.600246 0.322133 0.620218 O\n0.422491 0.677862 0.879778 O\n0.100262 0.322136 0.879777 O\n0.922470 0.677869 0.620216 O\n0.577531 0.322131 0.120217 O\n0.399738 0.677863 0.379778 O\n",
"nsites": 26,
"nelements": 3,
"elements": [
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O",
"density": 3.757901563932251,
"density_atomic": 0.07697811606988,
"volume": 337.7583309053374,
"volume_molar": 7.823185429133076,
"formula_full": "Ca8 Mn4 O14",
"formula_reduced": "Ca4Mn2O7",
"formula_anonymous": "A2B4C7",
"energy": -194.93883009,
"energy_per_atom": -7.497647311153846,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -178.64883009,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:27.446000Z",
"spacegroup": 64
},
{
"id": "mp-1222287",
"created_at": "2022-09-04T14:47:03.604494Z",
"structure_string": "Li1 Tb1 Se2\n1.0\n4.102055 0.000000 0.000000\n0.000000 4.102055 0.000000\n0.000000 0.000000 5.595306\nLi Tb Se\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.500000 Se\n0.500000 0.500000 0.000000 Se\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Li",
"Tb",
"Se"
],
"chemical_system": "Li-Se-Tb",
"density": 5.710588059429674,
"density_atomic": 0.04248476210086705,
"volume": 94.15140399052312,
"volume_molar": 14.174825189563899,
"formula_full": "Li1 Tb1 Se2",
"formula_reduced": "LiTbSe2",
"formula_anonymous": "ABC2",
"energy": -20.919542,
"energy_per_atom": -5.2298855,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.975542,
"band_gap": 0.1076999999999999,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:53.825000Z",
"spacegroup": 123
},
{
"id": "mp-1306461",
"created_at": "2022-09-04T14:41:52.371734Z",
"structure_string": "Li8 Co4 O12\n1.0\n1.259431 -4.047184 2.660001\n3.837036 4.100117 1.851796\n-4.784826 -0.062636 5.943575\nLi Co O\n8 4 12\ndirect\n0.499970 0.666625 0.166646 Li\n0.000044 0.166695 0.666689 Li\n0.000043 0.666722 0.666695 Li\n0.499935 0.166641 0.166643 Li\n0.486951 0.995450 0.494636 Li\n0.987037 0.495470 0.994607 Li\n0.013043 0.837873 0.338696 Li\n0.512927 0.337871 0.838758 Li\n0.487128 0.493674 0.499773 Co\n0.012905 0.339670 0.333534 Co\n0.987103 0.993668 0.999796 Co\n0.512914 0.839672 0.833531 Co\n0.263906 0.652655 0.418993 O\n0.763889 0.152650 0.918994 O\n0.236107 0.180693 0.414344 O\n0.736106 0.680682 0.914339 O\n0.748012 0.501963 0.279099 O\n0.248005 0.001959 0.779092 O\n0.217530 0.334244 0.106578 O\n0.717549 0.834243 0.606573 O\n0.282469 0.499090 0.726753 O\n0.782460 0.999081 0.226754 O\n0.251989 0.831360 0.054237 O\n0.751976 0.331352 0.554239 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Co",
"O"
],
"chemical_system": "Co-Li-O",
"density": 3.8114043940648763,
"density_atomic": 0.11399140184218742,
"volume": 210.5421953949317,
"volume_molar": 5.282978069115426,
"formula_full": "Li8 Co4 O12",
"formula_reduced": "Li2CoO3",
"formula_anonymous": "AB2C3",
"energy": -144.17636464999998,
"energy_per_atom": -6.007348527083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -129.38036465,
"band_gap": 0.3084000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:34.289000Z",
"spacegroup": 2
},
{
"id": "mp-1017626",
"created_at": "2022-09-04T14:41:03.779661Z",
"structure_string": "Li1 Ca1 F3\n1.0\n3.761244 0.000000 0.000000\n0.000000 3.761244 0.000000\n0.000000 0.000000 3.761244\nLi Ca F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 F\n0.500000 0.500000 0.000000 F\n0.500000 0.000000 0.500000 F\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Li",
"Ca",
"F"
],
"chemical_system": "Ca-F-Li",
"density": 3.2459905178423076,
"density_atomic": 0.09396702568812758,
"volume": 53.210154981331215,
"volume_molar": 6.408780863179836,
"formula_full": "Li1 Ca1 F3",
"formula_reduced": "LiCaF3",
"formula_anonymous": "ABC3",
"energy": -27.71649552,
"energy_per_atom": -5.543299104,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -26.33049552,
"band_gap": 6.5153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.9e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:14.229000Z",
"spacegroup": 221
}
]
}