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=formation_energy_per_atom&page=106",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=formation_energy_per_atom&page=104",
"results": [
{
"id": "mp-1181186",
"created_at": "2022-09-04T14:46:20.027164Z",
"structure_string": "K4 C8 N12\n1.0\n19.358726 0.000000 0.000000\n0.000000 5.455704 0.000000\n0.000000 3.669798 5.460225\nK C N\n4 8 12\ndirect\n0.866842 0.230734 0.384934 K\n0.366842 0.769266 0.115066 K\n0.133158 0.769266 0.615066 K\n0.633158 0.230734 0.884934 K\n0.871092 0.025816 0.883466 C\n0.371092 0.974184 0.616534 C\n0.128908 0.974184 0.116534 C\n0.628908 0.025816 0.383466 C\n0.688543 0.796699 0.789573 C\n0.188543 0.203301 0.710427 C\n0.311457 0.203301 0.210427 C\n0.811457 0.796699 0.289573 C\n0.016157 0.410956 0.505022 N\n0.516157 0.589044 0.994978 N\n0.983843 0.589044 0.494978 N\n0.483843 0.410956 0.005022 N\n0.840837 0.918053 0.081121 N\n0.340837 0.081947 0.418879 N\n0.159163 0.081947 0.918879 N\n0.659163 0.918053 0.581121 N\n0.710564 0.669988 0.995189 N\n0.210564 0.330012 0.504811 N\n0.289436 0.330012 0.004811 N\n0.789436 0.669988 0.495189 N\n",
"nsites": 24,
"nelements": 3,
"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 1.21098321543065,
"density_atomic": 0.04161722611517798,
"volume": 576.6842781298943,
"volume_molar": 14.470307904071722,
"formula_full": "K4 C8 N12",
"formula_reduced": "KC2N3",
"formula_anonymous": "AB2C3",
"energy": -170.13740812999998,
"energy_per_atom": -7.089058672083333,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -165.80540813,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.7429507,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.689000Z",
"spacegroup": 14
},
{
"id": "mp-983567",
"created_at": "2022-09-04T14:46:20.033877Z",
"structure_string": "Ca2 Ac6\n1.0\n3.999572 -6.927461 0.000000\n3.999572 6.927461 0.000000\n0.000000 0.000000 6.421881\nCa Ac\n2 6\ndirect\n0.333333 0.666667 0.750000 Ca\n0.666667 0.333333 0.250000 Ca\n0.166998 0.333995 0.250000 Ac\n0.666005 0.833002 0.250000 Ac\n0.166998 0.833002 0.250000 Ac\n0.833002 0.666005 0.750000 Ac\n0.333995 0.166998 0.750000 Ac\n0.833002 0.166998 0.750000 Ac\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Ac"
],
"chemical_system": "Ac-Ca",
"density": 6.7294795931491125,
"density_atomic": 0.022480715465176507,
"volume": 355.860560238499,
"volume_molar": 26.78802980860875,
"formula_full": "Ca2 Ac6",
"formula_reduced": "CaAc3",
"formula_anonymous": "AB3",
"energy": -28.26350042,
"energy_per_atom": -3.5329375525,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.26350042,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.8613122,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.355000Z",
"spacegroup": 194
},
{
"id": "mp-1220752",
"created_at": "2022-09-04T14:46:20.057998Z",
"structure_string": "Nb10 Si3 B3\n1.0\n0.000000 4.516271 5.876368\n4.483957 0.000000 5.876368\n4.483957 4.516271 0.000000\nNb Si B\n10 3 3\ndirect\n0.526710 0.190061 0.463937 Nb\n0.180708 0.536063 0.809939 Nb\n0.030481 0.693250 0.306750 Nb\n0.699526 0.016776 0.983224 Nb\n0.463937 0.819292 0.526710 Nb\n0.809939 0.473290 0.180708 Nb\n0.983224 0.300474 0.699526 Nb\n0.306750 0.969519 0.030481 Nb\n0.498619 0.501381 0.006084 Nb\n0.006084 0.993916 0.498619 Nb\n0.619675 0.380325 0.619675 Si\n0.246568 0.253432 0.246568 Si\n0.746568 0.753432 0.746568 Si\n0.886740 0.113260 0.116759 B\n0.116759 0.883241 0.886740 B\n0.377716 0.622284 0.377716 B\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Nb",
"Si",
"B"
],
"chemical_system": "B-Nb-Si",
"density": 7.296220111517804,
"density_atomic": 0.06722635565032395,
"volume": 238.0018944240197,
"volume_molar": 8.958005683550661,
"formula_full": "Nb10 Si3 B3",
"formula_reduced": "Nb10(SiB)3",
"formula_anonymous": "A3B3C10",
"energy": -147.4725857,
"energy_per_atom": -9.21703660625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -147.6855857,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0041384,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.448000Z",
"spacegroup": 42
},
{
"id": "mp-1179649",
"created_at": "2022-09-04T14:46:20.078373Z",
"structure_string": "Sn4 As3\n1.0\n6.088782 9.889709 0.000000\n-6.088782 9.889709 0.000000\n0.000000 5.685962 11.519340\nSn As\n4 3\ndirect\n0.270945 0.270945 0.728519 Sn\n0.729055 0.729055 0.271481 Sn\n0.574136 0.574136 0.425827 Sn\n0.425864 0.425864 0.574173 Sn\n0.000000 0.000000 0.000000 As\n0.873805 0.873805 0.125852 As\n0.126195 0.126195 0.874148 As\n",
"nsites": 7,
"nelements": 2,
"elements": [
"Sn",
"As"
],
"chemical_system": "As-Sn",
"density": 0.8373949692248355,
"density_atomic": 0.005045759069536665,
"volume": 1387.3036551154207,
"volume_molar": 119.35054125667939,
"formula_full": "Sn4 As3",
"formula_reduced": "Sn4As3",
"formula_anonymous": "A3B4",
"energy": -21.46886578,
"energy_per_atom": -3.066980825714286,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -21.46886578,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.9028679,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.568000Z",
"spacegroup": 12
},
{
"id": "mp-17478",
"created_at": "2022-09-04T14:46:20.081606Z",
"structure_string": "Ba8 Co4 O16\n1.0\n5.955565 0.000000 0.000000\n0.000000 7.700553 0.000000\n0.000000 0.000000 10.663870\nBa Co O\n8 4 16\ndirect\n0.250000 0.851768 0.425957 Ba\n0.750000 0.148232 0.574043 Ba\n0.250000 0.351768 0.074043 Ba\n0.750000 0.648232 0.925957 Ba\n0.250000 0.009225 0.809596 Ba\n0.750000 0.990775 0.190404 Ba\n0.250000 0.509225 0.690404 Ba\n0.750000 0.490775 0.309596 Ba\n0.250000 0.276159 0.422650 Co\n0.750000 0.723841 0.577350 Co\n0.250000 0.776159 0.077350 Co\n0.750000 0.223841 0.922650 Co\n0.497412 0.685007 0.147700 O\n0.997412 0.314993 0.852300 O\n0.002588 0.185007 0.352300 O\n0.502588 0.814993 0.647700 O\n0.502588 0.314993 0.852300 O\n0.002588 0.685007 0.147700 O\n0.997412 0.814993 0.647700 O\n0.497412 0.185007 0.352300 O\n0.250000 0.190665 0.582244 O\n0.750000 0.809335 0.417756 O\n0.250000 0.690665 0.917756 O\n0.750000 0.309335 0.082244 O\n0.750000 0.991934 0.918487 O\n0.250000 0.008066 0.081513 O\n0.750000 0.491934 0.581513 O\n0.250000 0.508066 0.418487 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Co",
"O"
],
"chemical_system": "Ba-Co-O",
"density": 5.3998181037378785,
"density_atomic": 0.05725300761876578,
"volume": 489.05727689356286,
"volume_molar": 10.518470575554753,
"formula_full": "Ba8 Co4 O16",
"formula_reduced": "Ba2CoO4",
"formula_anonymous": "AB2C4",
"energy": -188.10661935,
"energy_per_atom": -6.718093548214285,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -170.56261935,
"band_gap": 0.3016000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.0017929,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:24.792000Z",
"spacegroup": 62
},
{
"id": "mp-1220601",
"created_at": "2022-09-04T14:46:20.082212Z",
"structure_string": "Nb6 Te8 Pb1\n1.0\n5.388765 -9.333615 0.000000\n5.388765 9.333615 0.000000\n0.000000 0.000000 3.674365\nNb Te Pb\n6 8 1\ndirect\n0.510706 0.613033 0.749159 Nb\n0.386967 0.897674 0.749159 Nb\n0.102326 0.489294 0.749159 Nb\n0.489294 0.386967 0.250841 Nb\n0.613033 0.102326 0.250841 Nb\n0.897674 0.510706 0.250841 Nb\n0.667222 0.938342 0.752292 Te\n0.061658 0.728881 0.752292 Te\n0.271119 0.332778 0.752292 Te\n0.332778 0.061658 0.247708 Te\n0.938342 0.271119 0.247708 Te\n0.728881 0.667222 0.247708 Te\n0.666667 0.333333 0.749990 Te\n0.333333 0.666667 0.250010 Te\n0.000000 0.000000 0.500000 Pb\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Nb",
"Te",
"Pb"
],
"chemical_system": "Nb-Pb-Te",
"density": 8.021258647870585,
"density_atomic": 0.04058259745601833,
"volume": 369.6165583352902,
"volume_molar": 14.839219610145793,
"formula_full": "Nb6 Te8 Pb1",
"formula_reduced": "Nb6Te8Pb",
"formula_anonymous": "AB6C8",
"energy": -98.68311471,
"energy_per_atom": -6.578874314,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -95.30711471,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0038563,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:26.889000Z",
"spacegroup": 147
},
{
"id": "mp-1096915",
"created_at": "2022-09-04T14:46:20.236845Z",
"structure_string": "Cs1\n1.0\n4.338132 3.019011 0.000000\n-4.338132 3.019011 0.000000\n0.000000 2.574936 4.413887\nCs\n1\ndirect\n0.000000 0.000000 0.500000 Cs\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Cs"
],
"chemical_system": "Cs",
"density": 1.9088562740358759,
"density_atomic": 0.008649307468195548,
"volume": 115.61619281972685,
"volume_molar": 69.62569872956963,
"formula_full": "Cs1",
"formula_reduced": "Cs",
"formula_anonymous": "A",
"energy": -0.85319385,
"energy_per_atom": -0.85319385,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -0.85319385,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002538,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.928000Z",
"spacegroup": 12
},
{
"id": "mp-971857",
"created_at": "2022-09-04T14:46:20.241324Z",
"structure_string": "Zn3 C1\n1.0\n3.707000 0.000000 0.000000\n0.000000 3.707000 0.000000\n0.000000 0.000000 3.707000\nZn C\n3 1\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 C\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Zn",
"C"
],
"chemical_system": "C-Zn",
"density": 6.787982245108162,
"density_atomic": 0.07852215918740707,
"volume": 50.94103424299999,
"volume_molar": 7.66935196678315,
"formula_full": "Zn3 C1",
"formula_reduced": "Zn3C",
"formula_anonymous": "AB3",
"energy": -8.84674132,
"energy_per_atom": -2.21168533,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -8.84674132,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.26e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:24.463000Z",
"spacegroup": 221
},
{
"id": "mp-1208522",
"created_at": "2022-09-04T14:46:19.965884Z",
"structure_string": "Tb12 Tl4 F40\n1.0\n-4.169773 -7.222258 0.000000\n-4.169773 7.222258 0.000000\n0.000000 0.000000 -13.599566\nTb Tl F\n12 4 40\ndirect\n0.173989 0.347978 0.726712 Tb\n0.173989 0.826011 0.726712 Tb\n0.826011 0.652022 0.226712 Tb\n0.652022 0.826011 0.726712 Tb\n0.826011 0.173989 0.226712 Tb\n0.347978 0.173989 0.226712 Tb\n0.505891 0.011782 0.985104 Tb\n0.505891 0.494109 0.985104 Tb\n0.494109 0.988218 0.485104 Tb\n0.988218 0.494109 0.985104 Tb\n0.494109 0.505891 0.485104 Tb\n0.011782 0.505891 0.485104 Tb\n0.666667 0.333333 0.731482 Tl\n0.333333 0.666667 0.231482 Tl\n0.000000 0.000000 0.993618 Tl\n0.000000 0.000000 0.493618 Tl\n0.185504 0.371007 0.549494 F\n0.185504 0.814496 0.549494 F\n0.814496 0.628993 0.049494 F\n0.628993 0.814496 0.549494 F\n0.814496 0.185504 0.049494 F\n0.371007 0.185504 0.049494 F\n0.666667 0.333333 0.940761 F\n0.333333 0.666667 0.440761 F\n0.666667 0.333333 0.274548 F\n0.333333 0.666667 0.774548 F\n0.776817 0.553634 0.520183 F\n0.776817 0.223183 0.520183 F\n0.223183 0.446366 0.020183 F\n0.446366 0.223183 0.520183 F\n0.223183 0.776817 0.020183 F\n0.553634 0.776817 0.020183 F\n0.891195 0.782389 0.691397 F\n0.891195 0.108805 0.691397 F\n0.108805 0.217611 0.191397 F\n0.217611 0.108805 0.691397 F\n0.108805 0.891195 0.191397 F\n0.782389 0.891195 0.191397 F\n0.660200 0.663447 0.854377 F\n0.003247 0.339800 0.854377 F\n0.339800 0.336553 0.354377 F\n0.003247 0.663447 0.854377 F\n0.336553 0.996753 0.854377 F\n0.996753 0.660200 0.354377 F\n0.336553 0.339800 0.854377 F\n0.996753 0.336553 0.354377 F\n0.663447 0.003247 0.354377 F\n0.663447 0.660200 0.354377 F\n0.660200 0.996753 0.854377 F\n0.339800 0.003247 0.354377 F\n0.477989 0.955977 0.659853 F\n0.477989 0.522011 0.659853 F\n0.522011 0.044023 0.159853 F\n0.044023 0.522011 0.659853 F\n0.522011 0.477989 0.159853 F\n0.955977 0.477989 0.159853 F\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Tb",
"Tl",
"F"
],
"chemical_system": "F-Tb-Tl",
"density": 7.064123353152852,
"density_atomic": 0.06836716492526528,
"volume": 819.1066583090832,
"volume_molar": 8.808527846054504,
"formula_full": "Tb12 Tl4 F40",
"formula_reduced": "Tb3TlF10",
"formula_anonymous": "AB3C10",
"energy": -373.206565,
"energy_per_atom": -6.664402946428572,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -354.726565,
"band_gap": 5.8541,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0026592,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.765000Z",
"spacegroup": 186
},
{
"id": "mp-759220",
"created_at": "2022-09-04T14:46:19.967924Z",
"structure_string": "Li16 Mn8 P8 O32 F8\n1.0\n5.136721 0.000000 0.000000\n0.000000 11.530002 0.000000\n0.000000 0.000000 13.240813\nLi Mn P O F\n16 8 8 32 8\ndirect\n0.217513 0.178273 0.237466 Li\n0.217513 0.678273 0.762534 Li\n0.219724 0.396834 0.636129 Li\n0.219724 0.896834 0.363871 Li\n0.280276 0.396834 0.136129 Li\n0.280276 0.896834 0.863871 Li\n0.282487 0.678273 0.262534 Li\n0.282487 0.178273 0.737466 Li\n0.717513 0.821727 0.262534 Li\n0.717513 0.321727 0.737466 Li\n0.719724 0.103166 0.136129 Li\n0.719724 0.603166 0.863871 Li\n0.780276 0.603166 0.363871 Li\n0.780276 0.103166 0.636129 Li\n0.782487 0.821727 0.762534 Li\n0.782487 0.321727 0.237466 Li\n0.229282 0.164361 0.505918 Mn\n0.229282 0.664361 0.494082 Mn\n0.270718 0.664361 0.994082 Mn\n0.270718 0.164361 0.005918 Mn\n0.729282 0.335639 0.005918 Mn\n0.729282 0.835639 0.994082 Mn\n0.770718 0.335639 0.505918 Mn\n0.770718 0.835639 0.494082 Mn\n0.209086 0.915018 0.129578 P\n0.209086 0.415018 0.870422 P\n0.290914 0.415018 0.370422 P\n0.290914 0.915018 0.629578 P\n0.709086 0.084982 0.370422 P\n0.709086 0.584982 0.629578 P\n0.790914 0.584982 0.129578 P\n0.790914 0.084982 0.870422 P\n0.096607 0.591904 0.125772 O\n0.096607 0.091904 0.874228 O\n0.184128 0.355294 0.469292 O\n0.184128 0.855294 0.530708 O\n0.180655 0.353932 0.277105 O\n0.180655 0.853932 0.722895 O\n0.204764 0.044107 0.628236 O\n0.204764 0.544107 0.371764 O\n0.295236 0.044107 0.128236 O\n0.295236 0.544107 0.871764 O\n0.319345 0.853932 0.222895 O\n0.319345 0.353932 0.777105 O\n0.315872 0.855294 0.030708 O\n0.315872 0.355294 0.969292 O\n0.403393 0.091904 0.374228 O\n0.403393 0.591904 0.625772 O\n0.596607 0.908096 0.625772 O\n0.596607 0.408096 0.374228 O\n0.684128 0.644706 0.030708 O\n0.684128 0.144706 0.969292 O\n0.680655 0.646068 0.222895 O\n0.680655 0.146068 0.777105 O\n0.704764 0.455893 0.128236 O\n0.704764 0.955893 0.871764 O\n0.795236 0.955893 0.371764 O\n0.795236 0.455893 0.628236 O\n0.819345 0.146068 0.277105 O\n0.819345 0.646068 0.722895 O\n0.815872 0.144706 0.469292 O\n0.815872 0.644706 0.530708 O\n0.903393 0.908096 0.125772 O\n0.903393 0.408096 0.874228 O\n0.000000 0.250000 0.105959 F\n0.000000 0.250000 0.637224 F\n0.000000 0.750000 0.362776 F\n0.000000 0.750000 0.894041 F\n0.500000 0.250000 0.605959 F\n0.500000 0.250000 0.137224 F\n0.500000 0.750000 0.394041 F\n0.500000 0.750000 0.862776 F\n",
"nsites": 72,
"nelements": 5,
"elements": [
"Li",
"Mn",
"P",
"O",
"F"
],
"chemical_system": "F-Li-Mn-O-P",
"density": 3.0964284842961063,
"density_atomic": 0.09181264182380436,
"volume": 784.2057321275389,
"volume_molar": 6.55916292176513,
"formula_full": "Li16 Mn8 P8 O32 F8",
"formula_reduced": "Li2MnPO4F",
"formula_anonymous": "ABCD2E4",
"energy": -516.13720802,
"energy_per_atom": -7.168572333611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -477.11320802,
"band_gap": 3.342,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 40.0031811,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:28.673000Z",
"spacegroup": 60
},
{
"id": "mp-1187412",
"created_at": "2022-09-04T14:46:19.971070Z",
"structure_string": "Th1 Ni2 H2\n1.0\n2.163717 -3.747668 0.000000\n2.163717 3.747668 0.000000\n0.000000 0.000000 3.543598\nTh Ni H\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Th\n0.333333 0.666667 0.500000 Ni\n0.666667 0.333333 0.500000 Ni\n0.666667 0.333333 0.000000 H\n0.333333 0.666667 0.000000 H\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Th",
"Ni",
"H"
],
"chemical_system": "H-Ni-Th",
"density": 10.154655417623786,
"density_atomic": 0.08700295292367087,
"volume": 57.46931376440271,
"volume_molar": 6.921765937396773,
"formula_full": "Th1 Ni2 H2",
"formula_reduced": "Th(NiH)2",
"formula_anonymous": "AB2C2",
"energy": -28.05083893,
"energy_per_atom": -5.610167786,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -27.69283893,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001745,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:23.944000Z",
"spacegroup": 191
},
{
"id": "mp-1196610",
"created_at": "2022-09-04T14:46:16.193071Z",
"structure_string": "Co4 Br12 N20\n1.0\n6.490806 0.000000 0.000000\n0.000000 10.480220 0.000000\n0.000000 0.000000 16.574228\nCo Br N\n4 12 20\ndirect\n0.231174 0.750000 0.348340 Co\n0.268826 0.750000 0.848340 Co\n0.768826 0.250000 0.651660 Co\n0.731174 0.250000 0.151660 Co\n0.082893 0.750000 0.657809 Br\n0.417107 0.750000 0.157809 Br\n0.917107 0.250000 0.342191 Br\n0.582893 0.250000 0.842191 Br\n0.683449 0.900350 0.812300 Br\n0.816551 0.599650 0.312300 Br\n0.316551 0.400350 0.187700 Br\n0.183449 0.099650 0.687700 Br\n0.316551 0.099650 0.187700 Br\n0.183449 0.400350 0.687700 Br\n0.683449 0.599650 0.812300 Br\n0.816551 0.900350 0.312300 Br\n0.264594 0.750000 0.468443 N\n0.235406 0.750000 0.968443 N\n0.735406 0.250000 0.531557 N\n0.764594 0.250000 0.031557 N\n0.353456 0.750000 0.264374 N\n0.146544 0.750000 0.764374 N\n0.646544 0.250000 0.735626 N\n0.853456 0.250000 0.235626 N\n0.955329 0.750000 0.345304 N\n0.544671 0.750000 0.845304 N\n0.044671 0.250000 0.654696 N\n0.455329 0.250000 0.154696 N\n0.259436 0.635827 0.460644 N\n0.240564 0.864173 0.960644 N\n0.740564 0.135827 0.539356 N\n0.759436 0.364173 0.039356 N\n0.740564 0.364173 0.539356 N\n0.759436 0.135827 0.039356 N\n0.259436 0.864173 0.460644 N\n0.240564 0.635827 0.960644 N\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Co",
"Br",
"N"
],
"chemical_system": "Br-Co-N",
"density": 2.1719748552379783,
"density_atomic": 0.031930091536614254,
"volume": 1127.4631004022892,
"volume_molar": 18.86039303424611,
"formula_full": "Co4 Br12 N20",
"formula_reduced": "CoBr3N5",
"formula_anonymous": "AB3C5",
"energy": -189.37371753,
"energy_per_atom": -5.2603810425,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -182.15371753,
"band_gap": 0.4770000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.9398464,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:23.901000Z",
"spacegroup": 62
}
]
}