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=is_gap_direct&page=19",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=is_gap_direct&page=17",
"results": [
{
"id": "mp-1008986",
"created_at": "2022-09-04T14:39:06.363144Z",
"structure_string": "Ir1 N1\n1.0\n0.000000 2.202588 2.202588\n2.202588 0.000000 2.202588\n2.202588 2.202588 0.000000\nIr N\n1 1\ndirect\n0.000000 0.000000 0.000000 Ir\n0.500000 0.500000 0.500000 N\n",
"nsites": 2,
"nelements": 2,
"elements": [
"Ir",
"N"
],
"chemical_system": "Ir-N",
"density": 16.02351790431156,
"density_atomic": 0.09358369607711561,
"volume": 21.371243964888322,
"volume_molar": 6.435031968642899,
"formula_full": "Ir1 N1",
"formula_reduced": "IrN",
"formula_anonymous": "AB",
"energy": -14.604289130000002,
"energy_per_atom": -7.302144565000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -14.24328913,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.2618509,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.764000Z",
"spacegroup": 225
},
{
"id": "mp-1227318",
"created_at": "2022-09-04T14:39:07.006707Z",
"structure_string": "Be4 In1 Cu1\n1.0\n0.000000 3.192040 3.192040\n3.192040 0.000000 3.192040\n3.192040 3.192040 0.000000\nBe In Cu\n4 1 1\ndirect\n0.623699 0.623699 0.128904 Be\n0.623699 0.128904 0.623699 Be\n0.128904 0.623699 0.623699 Be\n0.623699 0.623699 0.623699 Be\n0.000000 0.000000 0.000000 In\n0.250000 0.250000 0.250000 Cu\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Be",
"In",
"Cu"
],
"chemical_system": "Be-Cu-In",
"density": 5.473494543139652,
"density_atomic": 0.09223935978073995,
"volume": 65.04815313400333,
"volume_molar": 6.528818905850054,
"formula_full": "Be4 In1 Cu1",
"formula_reduced": "Be4InCu",
"formula_anonymous": "ABC4",
"energy": -20.78963604,
"energy_per_atom": -3.4649393400000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -20.78963604,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.74e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:30.461000Z",
"spacegroup": 216
},
{
"id": "mp-1218074",
"created_at": "2022-09-04T14:39:06.096643Z",
"structure_string": "Ta4 Al4 Cu4\n1.0\n-2.532639 -4.386722 0.000000\n-2.528231 4.384177 0.000000\n0.000000 0.000000 -7.920230\nTa Al Cu\n4 4 4\ndirect\n0.665663 0.331337 0.563987 Ta\n0.332461 0.664896 0.431859 Ta\n0.332461 0.664896 0.068141 Ta\n0.665663 0.331337 0.936013 Ta\n0.170005 0.339993 0.750000 Al\n0.169180 0.829040 0.750000 Al\n0.659866 0.829028 0.750000 Al\n0.830687 0.661420 0.250000 Al\n0.830133 0.172475 0.250000 Cu\n0.342322 0.172455 0.250000 Cu\n0.000780 0.001562 0.500048 Cu\n0.000780 0.001562 0.999952 Cu\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ta",
"Al",
"Cu"
],
"chemical_system": "Al-Cu-Ta",
"density": 10.257998248869448,
"density_atomic": 0.06826597013141891,
"volume": 175.78304354129565,
"volume_molar": 8.82158526189076,
"formula_full": "Ta4 Al4 Cu4",
"formula_reduced": "TaAlCu",
"formula_anonymous": "ABC",
"energy": -81.48807153,
"energy_per_atom": -6.7906726275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -81.48807153,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000789,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.920000Z",
"spacegroup": 38
},
{
"id": "mp-769457",
"created_at": "2022-09-04T14:39:06.368309Z",
"structure_string": "Li8 Ti8 Cr2 Fe8 O36\n1.0\n2.944630 0.000000 0.000000\n0.000000 9.252806 0.000000\n0.000000 0.000000 25.248742\nLi Ti Cr Fe O\n8 8 2 8 36\ndirect\n0.000000 0.196237 0.989916 Li\n0.000000 0.198743 0.184441 Li\n0.000000 0.301257 0.684441 Li\n0.000000 0.303763 0.489916 Li\n0.000000 0.696237 0.510084 Li\n0.000000 0.698743 0.315559 Li\n0.000000 0.801257 0.815559 Li\n0.000000 0.803763 0.010084 Li\n0.000000 0.998303 0.099555 Ti\n0.500000 0.157576 0.809057 Ti\n0.500000 0.342424 0.309057 Ti\n0.000000 0.501697 0.599555 Ti\n0.000000 0.498303 0.400445 Ti\n0.500000 0.657576 0.690943 Ti\n0.500000 0.842424 0.190943 Ti\n0.000000 0.001697 0.900445 Ti\n0.000000 0.000000 0.500000 Cr\n0.000000 0.500000 0.000000 Cr\n0.000000 0.999019 0.307672 Fe\n0.500000 0.150714 0.586511 Fe\n0.500000 0.349286 0.086511 Fe\n0.000000 0.500981 0.807672 Fe\n0.000000 0.499019 0.192328 Fe\n0.500000 0.650714 0.913489 Fe\n0.500000 0.849286 0.413489 Fe\n0.000000 0.000981 0.692328 Fe\n0.000000 0.992625 0.424194 O\n0.000000 0.007375 0.575806 O\n0.500000 0.061381 0.943874 O\n0.500000 0.042328 0.156623 O\n0.500000 0.132797 0.665641 O\n0.000000 0.105660 0.759812 O\n0.500000 0.143535 0.503172 O\n0.500000 0.137691 0.293907 O\n0.000000 0.185558 0.858424 O\n0.000000 0.199115 0.082235 O\n0.000000 0.300885 0.582235 O\n0.000000 0.314442 0.358424 O\n0.500000 0.362309 0.793907 O\n0.500000 0.356465 0.003172 O\n0.000000 0.394340 0.259812 O\n0.500000 0.367203 0.165641 O\n0.500000 0.457672 0.656623 O\n0.500000 0.438619 0.443874 O\n0.000000 0.492625 0.075806 O\n0.000000 0.507375 0.924194 O\n0.500000 0.561381 0.556126 O\n0.500000 0.542328 0.343377 O\n0.500000 0.632797 0.834359 O\n0.000000 0.605660 0.740188 O\n0.500000 0.643535 0.996828 O\n0.500000 0.637691 0.206093 O\n0.000000 0.685558 0.641576 O\n0.000000 0.699115 0.417765 O\n0.000000 0.800885 0.917765 O\n0.000000 0.814442 0.141576 O\n0.500000 0.862309 0.706093 O\n0.500000 0.856465 0.496828 O\n0.000000 0.894340 0.240188 O\n0.500000 0.867203 0.334359 O\n0.500000 0.957672 0.843377 O\n0.500000 0.938619 0.056126 O\n",
"nsites": 62,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-O-Ti",
"density": 3.7781004873344197,
"density_atomic": 0.09012551428282083,
"volume": 687.9295002460592,
"volume_molar": 6.6819488442551975,
"formula_full": "Li8 Ti8 Cr2 Fe8 O36",
"formula_reduced": "Li4Ti4Cr(Fe2O9)2",
"formula_anonymous": "AB4C4D4E18",
"energy": -498.53245581,
"energy_per_atom": -8.040846061451612,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -451.75445581,
"band_gap": 0.2738,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 44.045334,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.556000Z",
"spacegroup": 55
},
{
"id": "mp-1186781",
"created_at": "2022-09-04T14:39:06.371814Z",
"structure_string": "Sr2 Sn6\n1.0\n3.575234 -6.192486 0.000000\n3.575234 6.192486 0.000000\n0.000000 0.000000 5.376441\nSr Sn\n2 6\ndirect\n0.333333 0.666667 0.750000 Sr\n0.666667 0.333333 0.250000 Sr\n0.149581 0.299162 0.250000 Sn\n0.700838 0.850419 0.250000 Sn\n0.149581 0.850419 0.250000 Sn\n0.850419 0.700838 0.750000 Sn\n0.299162 0.149581 0.750000 Sn\n0.850419 0.149581 0.750000 Sn\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Sr",
"Sn"
],
"chemical_system": "Sn-Sr",
"density": 6.190462171477802,
"density_atomic": 0.03360435793034609,
"volume": 238.06436107430213,
"volume_molar": 17.920713654111406,
"formula_full": "Sr2 Sn6",
"formula_reduced": "SrSn3",
"formula_anonymous": "AB3",
"energy": -30.36470178,
"energy_per_atom": -3.7955877225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -30.36470178,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0033524,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:25.407000Z",
"spacegroup": 194
},
{
"id": "mp-555784",
"created_at": "2022-09-04T14:39:06.376544Z",
"structure_string": "Na8 U4 Mo8 O40\n1.0\n7.329834 0.000000 0.000000\n0.000000 11.652461 0.000000\n0.000000 0.000000 12.155027\nNa U Mo O\n8 4 8 40\ndirect\n0.585946 0.442246 0.191577 Na\n0.914054 0.557754 0.691577 Na\n0.082020 0.550705 0.428723 Na\n0.414054 0.942246 0.308423 Na\n0.917980 0.050705 0.071277 Na\n0.417980 0.449295 0.928723 Na\n0.085946 0.057754 0.808423 Na\n0.582020 0.949295 0.571277 Na\n0.821086 0.758297 0.231004 U\n0.321086 0.741703 0.768996 U\n0.178914 0.258297 0.268996 U\n0.678914 0.241703 0.731004 U\n0.334243 0.712718 0.099470 Mo\n0.080278 0.831278 0.513249 Mo\n0.834243 0.787282 0.900530 Mo\n0.165757 0.287282 0.599470 Mo\n0.919722 0.331278 0.986751 Mo\n0.419722 0.168722 0.013249 Mo\n0.665757 0.212718 0.400530 Mo\n0.580278 0.668722 0.486751 Mo\n0.307902 0.765825 0.960926 O\n0.366423 0.282740 0.113304 O\n0.902061 0.916361 0.565118 O\n0.102098 0.432837 0.593254 O\n0.602098 0.067163 0.406746 O\n0.855525 0.912406 0.212740 O\n0.005728 0.706663 0.825248 O\n0.879608 0.228045 0.329168 O\n0.723881 0.416030 0.014850 O\n0.897902 0.932837 0.906746 O\n0.218346 0.103595 0.251266 O\n0.494272 0.293337 0.325248 O\n0.223881 0.083970 0.985150 O\n0.781654 0.603595 0.248734 O\n0.512487 0.740691 0.614332 O\n0.144475 0.412406 0.287260 O\n0.718346 0.396405 0.748734 O\n0.597939 0.083639 0.065118 O\n0.097939 0.416361 0.934882 O\n0.379608 0.271955 0.670832 O\n0.397902 0.567163 0.093254 O\n0.633577 0.782740 0.386696 O\n0.276119 0.916030 0.485150 O\n0.505728 0.793337 0.174752 O\n0.012487 0.759309 0.385668 O\n0.133577 0.717260 0.613304 O\n0.620392 0.771955 0.829168 O\n0.402061 0.583639 0.434882 O\n0.120392 0.728045 0.170832 O\n0.776119 0.583970 0.514850 O\n0.355525 0.587594 0.787260 O\n0.866423 0.217260 0.886696 O\n0.192098 0.234175 0.460926 O\n0.994272 0.206663 0.674752 O\n0.807902 0.734175 0.039074 O\n0.692098 0.265825 0.539074 O\n0.644475 0.087594 0.712740 O\n0.987513 0.259309 0.114332 O\n0.281654 0.896405 0.751266 O\n0.487513 0.240691 0.885668 O\n",
"nsites": 60,
"nelements": 4,
"elements": [
"Na",
"U",
"Mo",
"O"
],
"chemical_system": "Mo-Na-O-U",
"density": 4.068349000774147,
"density_atomic": 0.057794102685369775,
"volume": 1038.1682076913469,
"volume_molar": 10.419991798790342,
"formula_full": "Na8 U4 Mo8 O40",
"formula_reduced": "Na2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy": -490.68021424,
"energy_per_atom": -8.178003570666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.58421424,
"band_gap": 2.2616,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001055,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.635000Z",
"spacegroup": 19
},
{
"id": "mp-21027",
"created_at": "2022-09-04T14:39:06.384013Z",
"structure_string": "Ca2 In4 Pt2\n1.0\n2.225876 -5.266163 0.000000\n2.225876 5.266163 0.000000\n0.000000 0.000000 7.958230\nCa In Pt\n2 4 2\ndirect\n0.932765 0.067235 0.750000 Ca\n0.067235 0.932765 0.250000 Ca\n0.643954 0.356046 0.948545 In\n0.643954 0.356046 0.551455 In\n0.356046 0.643954 0.051455 In\n0.356046 0.643954 0.448545 In\n0.217344 0.782656 0.750000 Pt\n0.782656 0.217344 0.250000 Pt\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Ca",
"In",
"Pt"
],
"chemical_system": "Ca-In-Pt",
"density": 8.273734821960552,
"density_atomic": 0.04287935466674009,
"volume": 186.56997201045334,
"volume_molar": 14.044382912952628,
"formula_full": "Ca2 In4 Pt2",
"formula_reduced": "CaIn2Pt",
"formula_anonymous": "ABC2",
"energy": -32.65827745,
"energy_per_atom": -4.08228468125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.65827745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007472,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.809000Z",
"spacegroup": 63
},
{
"id": "mp-21895",
"created_at": "2022-09-04T14:39:06.387645Z",
"structure_string": "Na30 Pb8\n1.0\n-6.666042 6.666042 6.666042\n6.666042 -6.666042 6.666042\n6.666042 6.666042 -6.666042\nNa Pb\n30 8\ndirect\n0.625000 0.375000 0.250000 Na\n0.250000 0.625000 0.375000 Na\n0.750000 0.875000 0.125000 Na\n0.125000 0.750000 0.875000 Na\n0.375000 0.250000 0.625000 Na\n0.875000 0.125000 0.750000 Na\n0.083748 0.276906 0.116752 Na\n0.693157 0.033003 0.916252 Na\n0.883248 0.466997 0.160154 Na\n0.160154 0.883248 0.466997 Na\n0.339846 0.806843 0.723094 Na\n0.723094 0.339846 0.806843 Na\n0.033003 0.916252 0.693157 Na\n0.223094 0.306843 0.839846 Na\n0.193157 0.416252 0.533003 Na\n0.966997 0.383248 0.660154 Na\n0.306843 0.839846 0.223094 Na\n0.533003 0.193157 0.416252 Na\n0.383248 0.660154 0.966997 Na\n0.116752 0.083748 0.276906 Na\n0.276906 0.116752 0.083748 Na\n0.839846 0.223094 0.306843 Na\n0.416252 0.533003 0.193157 Na\n0.660154 0.966997 0.383248 Na\n0.616752 0.776906 0.583748 Na\n0.583748 0.616752 0.776906 Na\n0.776906 0.583748 0.616752 Na\n0.806843 0.723094 0.339846 Na\n0.916252 0.693157 0.033003 Na\n0.466997 0.160154 0.883248 Na\n0.417424 0.417424 0.417424 Pb\n0.500000 0.000000 0.582576 Pb\n0.582576 0.500000 0.000000 Pb\n0.000000 0.582576 0.500000 Pb\n0.082576 0.500000 0.000000 Pb\n0.000000 0.082576 0.500000 Pb\n0.500000 0.000000 0.082576 Pb\n0.917424 0.917424 0.917424 Pb\n",
"nsites": 38,
"nelements": 2,
"elements": [
"Na",
"Pb"
],
"chemical_system": "Na-Pb",
"density": 3.289669644210366,
"density_atomic": 0.03207151445800666,
"volume": 1184.8520608453302,
"volume_molar": 18.77722602680701,
"formula_full": "Na30 Pb8",
"formula_reduced": "Na15Pb4",
"formula_anonymous": "A4B15",
"energy": -74.55185731,
"energy_per_atom": -1.9618909818421053,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -74.55185731,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.9927908,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:31.745000Z",
"spacegroup": 220
},
{
"id": "mp-849709",
"created_at": "2022-09-04T14:39:06.109194Z",
"structure_string": "Li4 Ti3 V2 Cu3 O16\n1.0\n2.959434 5.122263 0.000000\n-2.959434 5.122263 0.000000\n0.000000 0.173945 9.734021\nLi Ti V Cu O\n4 3 2 3 16\ndirect\n0.673364 0.673364 0.093504 Li\n0.993014 0.993014 0.016210 Li\n0.996917 0.996917 0.506354 Li\n0.335384 0.335384 0.593816 Li\n0.345439 0.846052 0.777546 Ti\n0.846052 0.345439 0.777546 Ti\n0.181532 0.181532 0.262924 Ti\n0.661664 0.661664 0.500835 V\n0.361626 0.361626 0.013817 V\n0.828733 0.828733 0.791058 Cu\n0.172633 0.662158 0.296823 Cu\n0.662158 0.172633 0.296823 Cu\n0.350388 0.826697 0.413274 O\n0.517157 0.517157 0.665821 O\n0.661941 0.661941 0.890805 O\n0.995067 0.995067 0.697223 O\n0.000383 0.000383 0.210128 O\n0.826697 0.350388 0.413274 O\n0.496017 0.962727 0.652406 O\n0.962727 0.496017 0.652406 O\n0.159953 0.159953 0.895120 O\n0.817482 0.817482 0.429864 O\n0.036548 0.470869 0.149591 O\n0.470869 0.036548 0.149591 O\n0.329270 0.329270 0.388295 O\n0.181508 0.650855 0.911891 O\n0.483953 0.483953 0.133313 O\n0.650855 0.181508 0.911891 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Ti",
"V",
"Cu",
"O"
],
"chemical_system": "Cu-Li-O-Ti-V",
"density": 4.050552138802368,
"density_atomic": 0.09487793516115617,
"volume": 295.1160346443062,
"volume_molar": 6.347251075575173,
"formula_full": "Li4 Ti3 V2 Cu3 O16",
"formula_reduced": "Li4Ti3V2Cu3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -207.58149,
"energy_per_atom": -7.413624642857143,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -193.18949,
"band_gap": 0.0549999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.0004355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:32.155000Z",
"spacegroup": 8
},
{
"id": "mp-5025",
"created_at": "2022-09-04T14:39:06.440416Z",
"structure_string": "Zr4 C2 S2\n1.0\n1.716499 -2.973064 0.000000\n1.716499 2.973064 0.000000\n0.000000 0.000000 12.256263\nZr C S\n4 2 2\ndirect\n0.333333 0.666667 0.399287 Zr\n0.666667 0.333333 0.899287 Zr\n0.666667 0.333333 0.600713 Zr\n0.333333 0.666667 0.100713 Zr\n0.000000 0.000000 0.500000 C\n0.000000 0.000000 0.000000 C\n0.666667 0.333333 0.250000 S\n0.333333 0.666667 0.750000 S\n",
"nsites": 8,
"nelements": 3,
"elements": [
"Zr",
"C",
"S"
],
"chemical_system": "C-S-Zr",
"density": 6.013909101308596,
"density_atomic": 0.06395199643735494,
"volume": 125.09382733401466,
"volume_molar": 9.416657955157149,
"formula_full": "Zr4 C2 S2",
"formula_reduced": "Zr2CS",
"formula_anonymous": "ABC2",
"energy": -72.62267898,
"energy_per_atom": -9.0778348725,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -71.61667898,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.002438,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:40.076000Z",
"spacegroup": 194
},
{
"id": "mp-541609",
"created_at": "2022-09-04T14:39:06.375861Z",
"structure_string": "Y4 Ge10 Ir6\n1.0\n-3.024214 5.156946 5.896230\n3.024214 -5.156946 5.896230\n3.024214 5.156946 -5.896230\nY Ge Ir\n4 10 6\ndirect\n0.639836 0.365882 0.273954 Y\n0.360164 0.634118 0.726046 Y\n0.908071 0.134118 0.773954 Y\n0.091929 0.865882 0.226046 Y\n0.435744 0.098084 0.337660 Ge\n0.564256 0.901916 0.662340 Ge\n0.239576 0.401916 0.837660 Ge\n0.760424 0.598084 0.162340 Ge\n0.276520 0.526520 0.250000 Ge\n0.723480 0.973480 0.250000 Ge\n0.723480 0.473480 0.750000 Ge\n0.276520 0.026520 0.750000 Ge\n0.000000 0.250000 0.250000 Ge\n0.000000 0.750000 0.750000 Ge\n0.253301 0.142003 0.111298 Ir\n0.746699 0.857997 0.888702 Ir\n0.969294 0.357997 0.611298 Ir\n0.030706 0.642003 0.388702 Ir\n0.500000 0.250000 0.750000 Ir\n0.500000 0.750000 0.250000 Ir\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Y",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Y",
"density": 10.091374875641622,
"density_atomic": 0.054373900089931176,
"volume": 367.82353237345853,
"volume_molar": 11.075425433966922,
"formula_full": "Y4 Ge10 Ir6",
"formula_reduced": "Y2Ge5Ir3",
"formula_anonymous": "A2B3C5",
"energy": -139.59058185,
"energy_per_atom": -6.9795290925,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -139.59058185,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0019848,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:41.655000Z",
"spacegroup": 72
},
{
"id": "mp-1223490",
"created_at": "2022-09-04T14:39:06.547918Z",
"structure_string": "K4 C4 N4\n1.0\n4.601805 0.000000 0.000000\n0.536627 7.802785 0.000000\n0.337142 2.739131 7.972319\nK C N\n4 4 4\ndirect\n0.788667 0.522845 0.239148 K\n0.208476 0.477416 0.754720 K\n0.294430 0.018328 0.258074 K\n0.704028 0.983535 0.736739 K\n0.817843 0.798350 0.449207 C\n0.325591 0.298956 0.450398 C\n0.189832 0.737655 0.946444 C\n0.692853 0.232410 0.949765 C\n0.180863 0.198240 0.553362 N\n0.670617 0.699690 0.552189 N\n0.813653 0.265321 0.056209 N\n0.313147 0.767255 0.053744 N\n",
"nsites": 12,
"nelements": 3,
"elements": [
"K",
"C",
"N"
],
"chemical_system": "C-K-N",
"density": 1.5108880364547805,
"density_atomic": 0.041919754059044335,
"volume": 286.2612214541597,
"volume_molar": 14.365878081054014,
"formula_full": "K4 C4 N4",
"formula_reduced": "KCN",
"formula_anonymous": "ABC",
"energy": -79.35807792,
"energy_per_atom": -6.61317316,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.91407792,
"band_gap": 5.1351,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001042,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:35.622000Z",
"spacegroup": 1
}
]
}