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=-structure_string&page=158",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-structure_string&page=156",
"results": [
{
"id": "mp-1188953",
"created_at": "2022-09-04T14:41:52.684631Z",
"structure_string": "Zr10 Pt6\n1.0\n0.000000 0.000000 -5.437190\n-4.146586 -7.182097 0.000000\n-4.134112 7.174895 0.000000\nZr Pt\n10 6\ndirect\n0.500000 0.333345 0.666739 Zr\n0.500000 0.666606 0.333261 Zr\n0.000000 0.666655 0.333261 Zr\n0.000000 0.333394 0.666739 Zr\n0.750008 0.245161 0.000000 Zr\n0.749996 0.754670 0.754808 Zr\n0.749996 0.999861 0.245192 Zr\n0.250008 0.754839 0.000000 Zr\n0.249996 0.245330 0.245192 Zr\n0.249996 0.000139 0.754808 Zr\n0.749989 0.607193 0.000000 Pt\n0.750005 0.393197 0.392966 Pt\n0.750005 0.000231 0.607034 Pt\n0.249989 0.392807 0.000000 Pt\n0.250005 0.606803 0.607034 Pt\n0.250005 0.999769 0.392966 Pt\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Pt"
],
"chemical_system": "Pt-Zr",
"density": 10.700655917109595,
"density_atomic": 0.04950458140178937,
"volume": 323.20240969498775,
"volume_molar": 12.164815032215031,
"formula_full": "Zr10 Pt6",
"formula_reduced": "Zr5Pt3",
"formula_anonymous": "A3B5",
"energy": -134.89837817,
"energy_per_atom": -8.431148635625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.89837817,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0180925,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:35.187000Z",
"spacegroup": 193
},
{
"id": "mp-681992",
"created_at": "2022-09-04T14:44:30.468249Z",
"structure_string": "Zr10 Pb6\n1.0\n4.496087 -7.787452 0.000000\n4.496087 7.787452 0.000000\n0.000000 0.000000 6.213825\nZr Pb\n10 6\ndirect\n0.752388 0.752388 0.250000 Zr\n0.000000 0.247612 0.250000 Zr\n0.752388 0.000000 0.750000 Zr\n0.333333 0.666667 0.500000 Zr\n0.247612 0.000000 0.250000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.752388 0.750000 Zr\n0.333333 0.666667 0.000000 Zr\n0.247612 0.247612 0.750000 Zr\n0.666667 0.333333 0.000000 Zr\n0.610357 0.610357 0.750000 Pb\n0.389643 0.000000 0.750000 Pb\n0.610357 0.000000 0.250000 Pb\n0.000000 0.389643 0.750000 Pb\n0.389643 0.389643 0.250000 Pb\n0.000000 0.610357 0.250000 Pb\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Pb"
],
"chemical_system": "Pb-Zr",
"density": 8.225568677394543,
"density_atomic": 0.03677061383174509,
"volume": 435.1300762400316,
"volume_molar": 16.37759105016876,
"formula_full": "Zr10 Pb6",
"formula_reduced": "Zr5Pb3",
"formula_anonymous": "A3B5",
"energy": -110.0881661,
"energy_per_atom": -6.88051038125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.0881661,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.000477,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:40.571000Z",
"spacegroup": 193
},
{
"id": "mp-775910",
"created_at": "2022-09-04T14:46:23.830723Z",
"structure_string": "Zr10 O20\n1.0\n8.172038 0.000000 0.000000\n0.000000 8.172038 0.000000\n0.000000 0.000000 5.097305\nZr O\n10 20\ndirect\n0.633019 0.325613 0.754110 Zr\n0.325613 0.366981 0.245890 Zr\n0.000000 0.500000 0.819158 Zr\n0.674387 0.633019 0.245890 Zr\n0.366981 0.674387 0.754110 Zr\n0.133019 0.825613 0.245890 Zr\n0.825613 0.866981 0.754110 Zr\n0.500000 0.000000 0.180842 Zr\n0.174387 0.133019 0.754110 Zr\n0.866981 0.174387 0.245890 Zr\n0.890351 0.295351 0.612830 O\n0.088822 0.293469 0.075771 O\n0.204649 0.390351 0.612830 O\n0.793469 0.411178 0.075771 O\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.206531 0.588822 0.075771 O\n0.795351 0.609649 0.612830 O\n0.911178 0.706531 0.075771 O\n0.109649 0.704649 0.612830 O\n0.390351 0.795351 0.387170 O\n0.588822 0.793469 0.924229 O\n0.704649 0.890351 0.387170 O\n0.293469 0.911178 0.924229 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.706531 0.088822 0.924229 O\n0.295351 0.109649 0.387170 O\n0.411178 0.206531 0.924229 O\n0.609649 0.204649 0.387170 O\n",
"nsites": 30,
"nelements": 2,
"elements": [
"Zr",
"O"
],
"chemical_system": "O-Zr",
"density": 6.010890202815707,
"density_atomic": 0.08812921043858087,
"volume": 340.4092678318915,
"volume_molar": 6.833308422973969,
"formula_full": "Zr10 O20",
"formula_reduced": "ZrO2",
"formula_anonymous": "AB2",
"energy": -297.1911627,
"energy_per_atom": -9.90637209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -283.4511627,
"band_gap": 3.0081,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0008203,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:32.518000Z",
"spacegroup": 85
},
{
"id": "mp-1106076",
"created_at": "2022-09-04T14:43:00.208924Z",
"structure_string": "Zr10 Ni2 Sb6\n1.0\n8.581588 0.000000 0.000000\n-4.290794 7.431873 0.000000\n0.000000 0.000000 5.793875\nZr Ni Sb\n10 2 6\ndirect\n0.742224 0.742224 0.750000 Zr\n0.257776 0.000000 0.750000 Zr\n0.000000 0.257776 0.750000 Zr\n0.257776 0.257776 0.250000 Zr\n0.742224 0.000000 0.250000 Zr\n0.000000 0.742224 0.250000 Zr\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.000000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.387407 0.387407 0.750000 Sb\n0.612593 0.000000 0.750000 Sb\n0.000000 0.612593 0.750000 Sb\n0.612593 0.612593 0.250000 Sb\n0.387407 0.000000 0.250000 Sb\n0.000000 0.387407 0.250000 Sb\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-Zr",
"density": 7.909932839810614,
"density_atomic": 0.04871216632456605,
"volume": 369.517542703134,
"volume_molar": 12.362703641375466,
"formula_full": "Zr10 Ni2 Sb6",
"formula_reduced": "Zr5NiSb3",
"formula_anonymous": "AB3C5",
"energy": -135.75844141,
"energy_per_atom": -7.542135633888888,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -134.60644141,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.040296,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:10.824000Z",
"spacegroup": 193
},
{
"id": "mp-1192450",
"created_at": "2022-09-04T14:40:41.826054Z",
"structure_string": "Zr10 Ni2 Sb18\n1.0\n8.894610 0.000000 0.000000\n0.000000 8.894610 0.000000\n0.000000 0.000000 8.853769\nZr Ni Sb\n10 2 18\ndirect\n0.500000 0.000000 0.255915 Zr\n0.000000 0.500000 0.744085 Zr\n0.296058 0.603363 0.266223 Zr\n0.703942 0.396637 0.266223 Zr\n0.796058 0.103363 0.733777 Zr\n0.203942 0.896637 0.733777 Zr\n0.396637 0.296058 0.733777 Zr\n0.603363 0.703942 0.733777 Zr\n0.896637 0.796058 0.266223 Zr\n0.103363 0.203942 0.266223 Zr\n0.500000 0.500000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.773181 0.584082 0.998957 Sb\n0.226819 0.415918 0.998957 Sb\n0.273181 0.084082 0.001043 Sb\n0.726819 0.915918 0.001043 Sb\n0.415918 0.773181 0.001043 Sb\n0.584082 0.226819 0.001043 Sb\n0.915918 0.273181 0.998957 Sb\n0.084082 0.726819 0.998957 Sb\n0.000000 0.500000 0.392724 Sb\n0.500000 0.000000 0.607276 Sb\n0.197953 0.902069 0.384975 Sb\n0.802047 0.097931 0.384975 Sb\n0.697953 0.402069 0.615025 Sb\n0.302047 0.597931 0.615025 Sb\n0.097931 0.197953 0.615025 Sb\n0.902069 0.802047 0.615025 Sb\n0.597931 0.697953 0.384975 Sb\n0.402069 0.302047 0.384975 Sb\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Zr",
"Ni",
"Sb"
],
"chemical_system": "Ni-Sb-Zr",
"density": 7.636584808312768,
"density_atomic": 0.04282912946127619,
"volume": 700.4578514051843,
"volume_molar": 14.060852592030612,
"formula_full": "Zr10 Ni2 Sb18",
"formula_reduced": "Zr5NiSb9",
"formula_anonymous": "AB5C9",
"energy": -191.58140063,
"energy_per_atom": -6.386046687666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -188.12540063,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0088124,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:09.883000Z",
"spacegroup": 85
},
{
"id": "mp-1215855",
"created_at": "2022-09-04T14:43:01.809126Z",
"structure_string": "Zr10 Ni1 Sn1 Sb4\n1.0\n0.000000 0.000000 5.560737\n-5.592625 5.592625 2.780369\n-5.592625 -5.592625 -2.780369\nZr Ni Sn Sb\n10 1 1 4\ndirect\n0.432564 0.860349 0.707025 Zr\n0.585888 0.139651 0.292975 Zr\n0.914112 0.292975 0.139651 Zr\n0.067436 0.707025 0.860349 Zr\n0.725538 0.707025 0.139651 Zr\n0.292913 0.292975 0.860349 Zr\n0.774462 0.139651 0.707025 Zr\n0.207087 0.860349 0.292975 Zr\n0.250000 0.500000 0.500000 Zr\n0.750000 0.500000 0.500000 Zr\n0.750000 0.000000 0.000000 Ni\n0.250000 0.000000 0.000000 Sn\n0.336283 0.500000 0.172567 Sb\n0.663717 0.500000 0.827433 Sb\n0.836283 0.827433 0.500000 Sb\n0.163717 0.172567 0.500000 Sb\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zr",
"Ni",
"Sn",
"Sb"
],
"chemical_system": "Ni-Sb-Sn-Zr",
"density": 7.526617437892501,
"density_atomic": 0.04599665315009775,
"volume": 347.8513957915218,
"volume_molar": 13.092562931368848,
"formula_full": "Zr10 Ni1 Sn1 Sb4",
"formula_reduced": "Zr10NiSnSb4",
"formula_anonymous": "ABC4D10",
"energy": -122.56273822,
"energy_per_atom": -7.66017113875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.79473822,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0085622,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:00.387000Z",
"spacegroup": 97
},
{
"id": "mp-754891",
"created_at": "2022-09-04T14:42:54.321966Z",
"structure_string": "Zr10 N10 O4\n1.0\n1.559699 5.287508 0.000000\n-1.559699 5.287508 0.000000\n0.000000 5.060907 17.831832\nZr N O\n10 10 4\ndirect\n0.700309 0.700309 0.845840 Zr\n0.889513 0.889513 0.459032 Zr\n0.295930 0.295930 0.654334 Zr\n0.989296 0.989296 0.246407 Zr\n0.109061 0.109061 0.039174 Zr\n0.886074 0.886074 0.959874 Zr\n0.998846 0.998846 0.748718 Zr\n0.698441 0.698441 0.349152 Zr\n0.114185 0.114185 0.537180 Zr\n0.307422 0.307422 0.148007 Zr\n0.503939 0.503939 0.994860 N\n0.654829 0.654829 0.721373 N\n0.738169 0.738169 0.571792 N\n0.953546 0.953546 0.141951 N\n0.266546 0.266546 0.922889 N\n0.341267 0.341267 0.774854 N\n0.506960 0.506960 0.494553 N\n0.737747 0.737747 0.072511 N\n0.265537 0.265537 0.424956 N\n0.338815 0.338815 0.276909 N\n0.046125 0.046125 0.353226 O\n0.954791 0.954791 0.641430 O\n0.654609 0.654609 0.224858 O\n0.045491 0.045491 0.854191 O\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Zr",
"N",
"O"
],
"chemical_system": "N-O-Zr",
"density": 6.302516932458324,
"density_atomic": 0.08160061858957941,
"volume": 294.1154174420052,
"volume_molar": 7.380018514674644,
"formula_full": "Zr10 N10 O4",
"formula_reduced": "Zr5N5O2",
"formula_anonymous": "A2B5C5",
"energy": -241.44423169000004,
"energy_per_atom": -10.060176320416668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -235.08623169,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0063566,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:56.725000Z",
"spacegroup": 8
},
{
"id": "mp-1188697",
"created_at": "2022-09-04T14:40:42.116425Z",
"structure_string": "Zr10 Ir6\n1.0\n4.058762 -7.029981 0.000000\n4.058762 7.029981 0.000000\n0.000000 0.000000 5.522100\nZr Ir\n10 6\ndirect\n0.666667 0.333333 0.000000 Zr\n0.333333 0.666667 0.000000 Zr\n0.333333 0.666667 0.500000 Zr\n0.666667 0.333333 0.500000 Zr\n0.756200 0.756200 0.750000 Zr\n0.243800 0.000000 0.750000 Zr\n0.000000 0.243800 0.750000 Zr\n0.243800 0.243800 0.250000 Zr\n0.756200 0.000000 0.250000 Zr\n0.000000 0.756200 0.250000 Zr\n0.395778 0.395778 0.750000 Ir\n0.604222 0.000000 0.750000 Ir\n0.000000 0.604222 0.750000 Ir\n0.604222 0.604222 0.250000 Ir\n0.395778 0.000000 0.250000 Ir\n0.000000 0.395778 0.250000 Ir\n",
"nsites": 16,
"nelements": 2,
"elements": [
"Zr",
"Ir"
],
"chemical_system": "Ir-Zr",
"density": 10.884315650697213,
"density_atomic": 0.05077360301357895,
"volume": 315.12437665140567,
"volume_molar": 11.860770956887642,
"formula_full": "Zr10 Ir6",
"formula_reduced": "Zr5Ir3",
"formula_anonymous": "A3B5",
"energy": -150.22354875,
"energy_per_atom": -9.388971796875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -150.22354875,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002554,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.803000Z",
"spacegroup": 193
},
{
"id": "mp-1215568",
"created_at": "2022-09-04T14:47:03.970729Z",
"structure_string": "Zr10 Ir4 Os2\n1.0\n4.020254 -6.981585 0.000000\n4.020254 6.981585 0.000000\n0.000000 0.000000 5.586268\nZr Ir Os\n10 4 2\ndirect\n0.666512 0.332538 0.250777 Zr\n0.332538 0.666512 0.250777 Zr\n0.332538 0.666512 0.749223 Zr\n0.666512 0.332538 0.749223 Zr\n0.760928 0.004793 0.500000 Zr\n0.004793 0.760928 0.500000 Zr\n0.240237 0.240237 0.500000 Zr\n0.240653 0.998952 0.000000 Zr\n0.998952 0.240653 0.000000 Zr\n0.757457 0.757457 0.000000 Zr\n0.600608 0.600608 0.500000 Ir\n0.600415 0.999010 0.000000 Ir\n0.999010 0.600415 0.000000 Ir\n0.398724 0.398724 0.000000 Ir\n0.400686 0.999606 0.500000 Os\n0.999606 0.400686 0.500000 Os\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Ir",
"Os"
],
"chemical_system": "Ir-Os-Zr",
"density": 10.916601989489234,
"density_atomic": 0.051022378169873796,
"volume": 313.5878917037076,
"volume_molar": 11.802940152946022,
"formula_full": "Zr10 Ir4 Os2",
"formula_reduced": "Zr5Ir2Os",
"formula_anonymous": "AB2C5",
"energy": -152.97847765,
"energy_per_atom": -9.561154853125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -152.97847765,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0239079,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:55.004000Z",
"spacegroup": 38
},
{
"id": "mp-1215751",
"created_at": "2022-09-04T14:47:07.758226Z",
"structure_string": "Zr10 Ir3 Pt3\n1.0\n-0.000019 -0.000033 -5.515261\n-4.094148 -7.091273 -0.000056\n-4.094049 7.091216 0.000028\nZr Ir Pt\n10 3 3\ndirect\n0.502882 0.333308 0.666697 Zr\n0.502882 0.666611 0.333303 Zr\n0.997119 0.666676 0.333303 Zr\n0.997119 0.333373 0.666697 Zr\n0.750009 0.245025 0.000000 Zr\n0.749995 0.754951 0.754975 Zr\n0.749995 0.999976 0.245025 Zr\n0.250008 0.753141 0.000000 Zr\n0.249995 0.246886 0.246851 Zr\n0.249995 0.000035 0.753149 Zr\n0.749998 0.607972 0.000000 Ir\n0.750001 0.392004 0.392049 Ir\n0.750001 0.999955 0.607951 Ir\n0.249993 0.393994 0.000000 Pt\n0.250003 0.606040 0.605985 Pt\n0.250003 0.000054 0.394015 Pt\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Zr",
"Ir",
"Pt"
],
"chemical_system": "Ir-Pt-Zr",
"density": 10.75501401401445,
"density_atomic": 0.049962386038416934,
"volume": 320.2409105861623,
"volume_molar": 12.053349004127773,
"formula_full": "Zr10 Ir3 Pt3",
"formula_reduced": "Zr10(IrPt)3",
"formula_anonymous": "A3B3C10",
"energy": -142.53338379,
"energy_per_atom": -8.908336486875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -142.53338379,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0358779,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:57.858000Z",
"spacegroup": 189
},
{
"id": "mp-632693",
"created_at": "2022-09-04T14:45:26.256075Z",
"structure_string": "Zr10 In8 Rh4\n1.0\n3.416551 0.000000 0.000000\n0.000000 7.687787 0.000000\n0.000000 0.000000 17.623600\nZr In Rh\n10 8 4\ndirect\n0.000000 0.135983 0.920015 Zr\n0.000000 0.757971 0.778747 Zr\n0.000000 0.635983 0.579985 Zr\n0.000000 0.257971 0.721253 Zr\n0.000000 0.364017 0.420015 Zr\n0.000000 0.242029 0.221253 Zr\n0.000000 0.000000 0.500000 Zr\n0.000000 0.742029 0.278747 Zr\n0.000000 0.500000 0.000000 Zr\n0.000000 0.864017 0.079985 Zr\n0.500000 0.799537 0.932004 In\n0.500000 0.563617 0.149992 In\n0.500000 0.436383 0.850008 In\n0.500000 0.063617 0.350008 In\n0.500000 0.299537 0.567996 In\n0.500000 0.936383 0.649992 In\n0.500000 0.700463 0.432004 In\n0.500000 0.200463 0.067996 In\n0.500000 0.548251 0.693209 Rh\n0.500000 0.451749 0.306791 Rh\n0.500000 0.048251 0.806791 Rh\n0.500000 0.951749 0.193209 Rh\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Zr",
"In",
"Rh"
],
"chemical_system": "In-Rh-Zr",
"density": 8.044137158093617,
"density_atomic": 0.04752682511827,
"volume": 462.89647888856945,
"volume_molar": 12.671035241706061,
"formula_full": "Zr10 In8 Rh4",
"formula_reduced": "Zr5(In2Rh)2",
"formula_anonymous": "A2B4C5",
"energy": -148.59017527,
"energy_per_atom": -6.754098875909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -148.59017527,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0123084,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:54.544000Z",
"spacegroup": 55
},
{
"id": "mp-1189765",
"created_at": "2022-09-04T14:41:31.396277Z",
"structure_string": "Zr10 In6 Cu2\n1.0\n4.419631 -7.655025 0.000000\n4.419631 7.655025 0.000000\n0.000000 0.000000 5.975422\nZr In Cu\n10 6 2\ndirect\n0.730145 0.730145 0.250000 Zr\n0.269855 0.000000 0.250000 Zr\n0.000000 0.269855 0.250000 Zr\n0.269855 0.269855 0.750000 Zr\n0.730145 0.000000 0.750000 Zr\n0.000000 0.730145 0.750000 Zr\n0.666667 0.333333 0.500000 Zr\n0.333333 0.666667 0.500000 Zr\n0.333333 0.666667 0.000000 Zr\n0.666667 0.333333 0.000000 Zr\n0.378128 0.378128 0.250000 In\n0.621872 0.000000 0.250000 In\n0.000000 0.621872 0.250000 In\n0.621872 0.621872 0.750000 In\n0.378128 0.000000 0.750000 In\n0.000000 0.378128 0.750000 In\n0.000000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n",
"nsites": 18,
"nelements": 3,
"elements": [
"Zr",
"In",
"Cu"
],
"chemical_system": "Cu-In-Zr",
"density": 7.097770426485773,
"density_atomic": 0.04451857999434163,
"volume": 404.32556479312285,
"volume_molar": 13.527252578059366,
"formula_full": "Zr10 In6 Cu2",
"formula_reduced": "Zr5In3Cu",
"formula_anonymous": "AB3C5",
"energy": -114.37594663000002,
"energy_per_atom": -6.354219257222223,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -114.37594663000002,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:24.927000Z",
"spacegroup": 193
}
]
}