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=-spacegroup&page=51",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-spacegroup&page=49",
"results": [
{
"id": "mp-541504",
"created_at": "2022-09-04T14:43:57.612452Z",
"structure_string": "U4 Tc7 Ge6\n1.0\n-4.171883 4.171883 4.171883\n4.171883 -4.171883 4.171883\n4.171883 4.171883 -4.171883\nU Tc Ge\n4 7 6\ndirect\n0.500000 0.500000 0.500000 U\n0.000000 0.000000 0.500000 U\n0.500000 0.000000 0.000000 U\n0.000000 0.500000 0.000000 U\n0.750000 0.250000 0.500000 Tc\n0.500000 0.250000 0.750000 Tc\n0.500000 0.750000 0.250000 Tc\n0.250000 0.500000 0.750000 Tc\n0.750000 0.500000 0.250000 Tc\n0.250000 0.750000 0.500000 Tc\n0.000000 0.000000 0.000000 Tc\n0.307509 0.307509 0.000000 Ge\n0.000000 0.307509 0.307509 Ge\n0.000000 0.692491 0.692491 Ge\n0.692491 0.000000 0.692491 Ge\n0.307509 0.000000 0.307509 Ge\n0.692491 0.692491 0.000000 Ge\n",
"nsites": 17,
"nelements": 3,
"elements": [
"U",
"Tc",
"Ge"
],
"chemical_system": "Ge-Tc-U",
"density": 11.85747475176746,
"density_atomic": 0.05853189293120231,
"volume": 290.4399490373837,
"volume_molar": 10.288648561355007,
"formula_full": "U4 Tc7 Ge6",
"formula_reduced": "U4Tc7Ge6",
"formula_anonymous": "A4B6C7",
"energy": -153.01141081,
"energy_per_atom": -9.000671224117648,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -153.01141081,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.2697565,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:22.982000Z",
"spacegroup": 229
},
{
"id": "mp-10190",
"created_at": "2022-09-04T14:43:59.223743Z",
"structure_string": "Lu1\n1.0\n-1.954218 1.954218 1.954218\n1.954218 -1.954218 1.954218\n1.954218 1.954218 -1.954218\nLu\n1\ndirect\n0.000000 0.000000 0.000000 Lu\n",
"nsites": 1,
"nelements": 1,
"elements": [
"Lu"
],
"chemical_system": "Lu",
"density": 9.732540598338614,
"density_atomic": 0.03349816219965157,
"volume": 29.852383961840193,
"volume_molar": 17.977525823976812,
"formula_full": "Lu1",
"formula_reduced": "Lu",
"formula_anonymous": "A",
"energy": -4.38886897,
"energy_per_atom": -4.38886897,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -4.38886897,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0740914,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.859000Z",
"spacegroup": 229
},
{
"id": "mp-1192004",
"created_at": "2022-09-04T14:44:13.308660Z",
"structure_string": "La6 Zn4 Pd13\n1.0\n-4.892761 4.892761 4.892761\n4.892761 -4.892761 4.892761\n4.892761 4.892761 -4.892761\nLa Zn Pd\n6 4 13\ndirect\n0.695674 0.695674 0.000000 La\n0.304326 0.000000 0.304326 La\n0.000000 0.304326 0.304326 La\n0.304326 0.304326 0.000000 La\n0.695674 0.000000 0.695674 La\n0.000000 0.695674 0.695674 La\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.500000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 Zn\n0.329950 0.329950 0.659901 Pd\n0.670050 0.000000 0.329950 Pd\n0.000000 0.670050 0.329950 Pd\n0.670050 0.329950 0.000000 Pd\n0.329950 0.659901 0.329950 Pd\n0.000000 0.329950 0.670050 Pd\n0.329950 0.670050 0.000000 Pd\n0.329950 0.000000 0.670050 Pd\n0.659901 0.329950 0.329950 Pd\n0.670050 0.670050 0.340099 Pd\n0.670050 0.340099 0.670050 Pd\n0.340099 0.670050 0.670050 Pd\n0.000000 0.000000 0.000000 Pd\n",
"nsites": 23,
"nelements": 3,
"elements": [
"La",
"Zn",
"Pd"
],
"chemical_system": "La-Pd-Zn",
"density": 8.784581437474149,
"density_atomic": 0.049091447599386315,
"volume": 468.51337910613006,
"volume_molar": 12.267189204001557,
"formula_full": "La6 Zn4 Pd13",
"formula_reduced": "La6Zn4Pd13",
"formula_anonymous": "A4B6C13",
"energy": -120.72912926,
"energy_per_atom": -5.249092576521739,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -120.72912926,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0003985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:32.345000Z",
"spacegroup": 229
},
{
"id": "mp-1232290",
"created_at": "2022-09-04T14:44:17.906071Z",
"structure_string": "Cu3 Sb1 F12\n1.0\n6.408672 0.000000 -2.265807\n-3.204336 5.550072 -2.265807\n0.000000 0.000000 6.797423\nCu Sb F\n3 1 12\ndirect\n0.500000 0.500000 0.000000 Cu\n0.500000 0.000000 0.500000 Cu\n0.000000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.500000 0.250000 0.750000 F\n0.756892 0.756892 0.000000 F\n0.756892 0.000000 0.756892 F\n0.243108 0.000000 0.243108 F\n0.000000 0.243108 0.243108 F\n0.243108 0.243108 0.000000 F\n0.000000 0.756892 0.756892 F\n0.500000 0.750000 0.250000 F\n0.750000 0.500000 0.250000 F\n0.250000 0.500000 0.750000 F\n0.750000 0.250000 0.500000 F\n0.250000 0.750000 0.500000 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Cu",
"Sb",
"F"
],
"chemical_system": "Cu-F-Sb",
"density": 3.7113889668504436,
"density_atomic": 0.06617729694193207,
"volume": 241.77475870674135,
"volume_molar": 9.100010182168951,
"formula_full": "Cu3 Sb1 F12",
"formula_reduced": "Cu3SbF12",
"formula_anonymous": "AB3C12",
"energy": -72.18484421,
"energy_per_atom": -4.511552763125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -66.64084421,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3555869,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.830000Z",
"spacegroup": 229
},
{
"id": "mp-1147711",
"created_at": "2022-09-04T14:44:18.652566Z",
"structure_string": "Ba4 Pd3 Br1 O6\n1.0\n-4.102744 4.102744 4.102744\n4.102744 -4.102744 4.102744\n4.102744 4.102744 -4.102744\nBa Pd Br O\n4 3 1 6\ndirect\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.500000 Pd\n0.000000 0.500000 0.500000 Pd\n0.500000 0.500000 0.000000 Pd\n0.000000 0.000000 0.000000 Br\n0.250000 0.750000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.500000 0.250000 0.750000 O\n0.500000 0.750000 0.250000 O\n0.250000 0.500000 0.750000 O\n0.750000 0.500000 0.250000 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
"Ba",
"Pd",
"Br",
"O"
],
"chemical_system": "Ba-Br-O-Pd",
"density": 6.278575979110546,
"density_atomic": 0.0506809546983662,
"volume": 276.23789021581547,
"volume_molar": 11.88245327232191,
"formula_full": "Ba4 Pd3 Br1 O6",
"formula_reduced": "Ba4Pd3BrO6",
"formula_anonymous": "AB3C4D6",
"energy": -81.24048351,
"energy_per_atom": -5.802891679285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -77.11848351,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0097447,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:35.667000Z",
"spacegroup": 229
},
{
"id": "mp-1016078",
"created_at": "2022-09-04T14:44:19.006018Z",
"structure_string": "Cr24 N48\n1.0\n-9.860133 9.860133 9.860133\n9.860133 -9.860133 9.860133\n9.860133 9.860133 -9.860133\nCr N\n24 48\ndirect\n0.272278 0.575108 0.697170 Cr\n0.302830 0.727722 0.424892 Cr\n0.424892 0.697170 0.122062 Cr\n0.697170 0.424892 0.122062 Cr\n0.575108 0.272278 0.697170 Cr\n0.727722 0.302830 0.424892 Cr\n0.122062 0.424892 0.697170 Cr\n0.697170 0.272278 0.575108 Cr\n0.424892 0.302830 0.727722 Cr\n0.697170 0.575108 0.272278 Cr\n0.424892 0.727722 0.302830 Cr\n0.122062 0.697170 0.424892 Cr\n0.727722 0.424892 0.302830 Cr\n0.697170 0.122062 0.424892 Cr\n0.575108 0.697170 0.272278 Cr\n0.302830 0.424892 0.727722 Cr\n0.424892 0.122062 0.697170 Cr\n0.272278 0.697170 0.575108 Cr\n0.877938 0.575108 0.302830 Cr\n0.302830 0.877938 0.575108 Cr\n0.575108 0.302830 0.877938 Cr\n0.302830 0.575108 0.877938 Cr\n0.575108 0.877938 0.302830 Cr\n0.877938 0.302830 0.575108 Cr\n0.821370 0.500000 0.178630 N\n0.678630 0.178630 0.357259 N\n0.500000 0.321370 0.678630 N\n0.321370 0.500000 0.678630 N\n0.500000 0.821370 0.178630 N\n0.178630 0.678630 0.357259 N\n0.678630 0.500000 0.321370 N\n0.178630 0.821370 0.500000 N\n0.357259 0.678630 0.178630 N\n0.178630 0.500000 0.821370 N\n0.357259 0.178630 0.678630 N\n0.678630 0.321370 0.500000 N\n0.178630 0.357259 0.678630 N\n0.321370 0.678630 0.500000 N\n0.500000 0.178630 0.821370 N\n0.678630 0.357259 0.178630 N\n0.500000 0.678630 0.321370 N\n0.821370 0.178630 0.500000 N\n0.321370 0.642741 0.821370 N\n0.821370 0.321370 0.642741 N\n0.642741 0.821370 0.321370 N\n0.821370 0.642741 0.321370 N\n0.642741 0.321370 0.821370 N\n0.321370 0.821370 0.642741 N\n0.149929 0.500000 0.649929 N\n0.350071 0.850071 0.500000 N\n0.500000 0.649929 0.149929 N\n0.649929 0.500000 0.149929 N\n0.500000 0.149929 0.649929 N\n0.850071 0.350071 0.500000 N\n0.649929 0.149929 0.500000 N\n0.500000 0.350071 0.850071 N\n0.500000 0.850071 0.350071 N\n0.149929 0.649929 0.500000 N\n0.850071 0.500000 0.350071 N\n0.350071 0.500000 0.850071 N\n0.354202 0.645798 0.000000 N\n0.291596 0.645798 0.645798 N\n0.354202 0.708404 0.354202 N\n0.708404 0.354202 0.354202 N\n0.645798 0.354202 0.000000 N\n0.645798 0.291596 0.645798 N\n0.354202 0.354202 0.708404 N\n0.000000 0.354202 0.645798 N\n0.000000 0.645798 0.354202 N\n0.645798 0.645798 0.291596 N\n0.645798 0.000000 0.354202 N\n0.354202 0.000000 0.645798 N\n",
"nsites": 72,
"nelements": 2,
"elements": [
"Cr",
"N"
],
"chemical_system": "Cr-N",
"density": 0.8315599896226561,
"density_atomic": 0.018776912652706312,
"volume": 3834.496188574571,
"volume_molar": 32.07204971011052,
"formula_full": "Cr24 N48",
"formula_reduced": "CrN2",
"formula_anonymous": "AB2",
"energy": -625.9397769899999,
"energy_per_atom": -8.69360801375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -608.61177699,
"band_gap": 0.415,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0033142,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.435000Z",
"spacegroup": 229
},
{
"id": "mp-90",
"created_at": "2022-09-04T14:44:19.817111Z",
"structure_string": "Cr2\n1.0\n-1.173244 2.032119 1.659521\n-1.173530 -2.032119 1.659319\n2.346632 0.000247 1.659320\nCr\n2\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n",
"nsites": 2,
"nelements": 1,
"elements": [
"Cr"
],
"chemical_system": "Cr",
"density": 7.274080970886649,
"density_atomic": 0.08424774073719975,
"volume": 23.73950900640468,
"volume_molar": 7.148133240492837,
"formula_full": "Cr2",
"formula_reduced": "Cr",
"formula_anonymous": "A",
"energy": -19.30609494,
"energy_per_atom": -9.65304747,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -19.30609494,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.493000Z",
"spacegroup": 229
},
{
"id": "mp-1191722",
"created_at": "2022-09-04T14:44:21.030538Z",
"structure_string": "Ho6 Ga4 Ni12\n1.0\n-4.429878 4.429878 4.429878\n4.429878 -4.429878 4.429878\n4.429878 4.429878 -4.429878\nHo Ga Ni\n6 4 12\ndirect\n0.709771 0.709771 0.000000 Ho\n0.290229 0.000000 0.290229 Ho\n0.000000 0.290229 0.290229 Ho\n0.290229 0.290229 0.000000 Ho\n0.709771 0.000000 0.709771 Ho\n0.000000 0.709771 0.709771 Ho\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 Ga\n0.339052 0.339052 0.678105 Ni\n0.660948 0.000000 0.339052 Ni\n0.000000 0.660948 0.339052 Ni\n0.660948 0.339052 0.000000 Ni\n0.339052 0.678105 0.339052 Ni\n0.000000 0.339052 0.660948 Ni\n0.339052 0.660948 0.000000 Ni\n0.339052 0.000000 0.660948 Ni\n0.678105 0.339052 0.339052 Ni\n0.660948 0.660948 0.321895 Ni\n0.660948 0.321895 0.660948 Ni\n0.321895 0.660948 0.660948 Ni\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Ho",
"Ga",
"Ni"
],
"chemical_system": "Ga-Ho-Ni",
"density": 9.420971839406693,
"density_atomic": 0.06326847872520702,
"volume": 347.72449793762627,
"volume_molar": 9.518390328548705,
"formula_full": "Ho6 Ga4 Ni12",
"formula_reduced": "Ho3(GaNi3)2",
"formula_anonymous": "A2B3C6",
"energy": -121.39829147,
"energy_per_atom": -5.518104157727273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.39829147,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1679301,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:31.344000Z",
"spacegroup": 229
},
{
"id": "mp-28167",
"created_at": "2022-09-04T14:44:22.880209Z",
"structure_string": "Th6 Co1 Br15\n1.0\n-5.875306 5.875306 5.875306\n5.875306 -5.875306 5.875306\n5.875306 5.875306 -5.875306\nTh Co Br\n6 1 15\ndirect\n0.762635 0.762635 0.000000 Th\n0.237365 0.000000 0.237365 Th\n0.762635 0.000000 0.762635 Th\n0.000000 0.762635 0.762635 Th\n0.000000 0.237365 0.237365 Th\n0.237365 0.237365 0.000000 Th\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Br\n0.000000 0.500000 0.500000 Br\n0.500000 0.500000 0.000000 Br\n0.501109 0.750554 0.750554 Br\n0.750554 0.000000 0.249446 Br\n0.498891 0.249446 0.249446 Br\n0.249446 0.249446 0.498891 Br\n0.249446 0.750554 0.000000 Br\n0.000000 0.249446 0.750554 Br\n0.000000 0.750554 0.249446 Br\n0.249446 0.000000 0.750554 Br\n0.249446 0.498891 0.249446 Br\n0.750554 0.249446 0.000000 Br\n0.750554 0.501109 0.750554 Br\n0.750554 0.750554 0.501109 Br\n",
"nsites": 22,
"nelements": 3,
"elements": [
"Th",
"Co",
"Br"
],
"chemical_system": "Br-Co-Th",
"density": 5.423727642543732,
"density_atomic": 0.027118846795543876,
"volume": 811.2439354764526,
"volume_molar": 22.206478046070707,
"formula_full": "Th6 Co1 Br15",
"formula_reduced": "Th6CoBr15",
"formula_anonymous": "AB6C15",
"energy": -118.93658485,
"energy_per_atom": -5.4062084022727275,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -110.92658485,
"band_gap": 0.6793,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013726,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:37.403000Z",
"spacegroup": 229
},
{
"id": "mp-1188512",
"created_at": "2022-09-04T14:44:24.059532Z",
"structure_string": "Ga14 Pt6\n1.0\n-4.438377 4.438377 4.438377\n4.438377 -4.438377 4.438377\n4.438377 4.438377 -4.438377\nGa Pt\n14 6\ndirect\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.000000 0.328508 Ga\n0.000000 0.328508 0.000000 Ga\n0.328508 0.000000 0.000000 Ga\n0.671492 0.671492 0.671492 Ga\n0.000000 0.000000 0.671492 Ga\n0.000000 0.671492 0.000000 Ga\n0.671492 0.000000 0.000000 Ga\n0.328508 0.328508 0.328508 Ga\n0.659364 0.659364 0.000000 Pt\n0.340636 0.000000 0.340636 Pt\n0.000000 0.340636 0.340636 Pt\n0.340636 0.340636 0.000000 Pt\n0.659364 0.000000 0.659364 Pt\n0.000000 0.659364 0.659364 Pt\n",
"nsites": 20,
"nelements": 2,
"elements": [
"Ga",
"Pt"
],
"chemical_system": "Ga-Pt",
"density": 10.19231705295379,
"density_atomic": 0.057187016261470394,
"volume": 349.7297342556924,
"volume_molar": 10.530608438225865,
"formula_full": "Ga14 Pt6",
"formula_reduced": "Ga7Pt3",
"formula_anonymous": "A3B7",
"energy": -89.58206274,
"energy_per_atom": -4.479103137,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -89.58206274,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0050647,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.020000Z",
"spacegroup": 229
},
{
"id": "mp-1216502",
"created_at": "2022-09-04T14:44:24.221074Z",
"structure_string": "Y4 Ga6 Fe1 Ge6\n1.0\n-4.335970 4.335970 4.335970\n4.335970 -4.335970 4.335970\n4.335970 4.335970 -4.335970\nY Ga Fe Ge\n4 6 1 6\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.750000 0.250000 0.500000 Ga\n0.750000 0.500000 0.250000 Ga\n0.500000 0.250000 0.750000 Ga\n0.250000 0.500000 0.750000 Ga\n0.250000 0.750000 0.500000 Ga\n0.500000 0.750000 0.250000 Ga\n0.000000 0.000000 0.000000 Fe\n0.711639 0.711639 0.000000 Ge\n0.288361 0.000000 0.288361 Ge\n0.000000 0.288361 0.288361 Ge\n0.288361 0.288361 0.000000 Ge\n0.711639 0.000000 0.711639 Ge\n0.000000 0.711639 0.711639 Ge\n",
"nsites": 17,
"nelements": 4,
"elements": [
"Y",
"Ga",
"Fe",
"Ge"
],
"chemical_system": "Fe-Ga-Ge-Y",
"density": 6.445293344199781,
"density_atomic": 0.052135089557279676,
"volume": 326.0759719482686,
"volume_molar": 11.55103177368403,
"formula_full": "Y4 Ga6 Fe1 Ge6",
"formula_reduced": "Y4Ga6FeGe6",
"formula_anonymous": "AB4C6D6",
"energy": -88.38993319,
"energy_per_atom": -5.199407834705882,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -88.38993319,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.3742561,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:41.334000Z",
"spacegroup": 229
},
{
"id": "mp-8792",
"created_at": "2022-09-04T14:44:24.870212Z",
"structure_string": "Yb11 Ni60 C6\n1.0\n-6.163236 6.163236 6.163236\n6.163236 -6.163236 6.163236\n6.163236 6.163236 -6.163236\nYb Ni C\n11 60 6\ndirect\n0.000000 0.000000 0.665309 Yb\n0.334691 0.000000 0.000000 Yb\n0.665309 0.665309 0.665309 Yb\n0.000000 0.334691 0.000000 Yb\n0.334691 0.334691 0.334691 Yb\n0.000000 0.665309 0.000000 Yb\n0.665309 0.000000 0.000000 Yb\n0.000000 0.000000 0.334691 Yb\n0.000000 0.500000 0.500000 Yb\n0.500000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.347590 0.767163 0.767163 Ni\n0.767163 0.347590 0.767163 Ni\n0.419573 0.419573 0.652410 Ni\n0.000000 0.232837 0.580427 Ni\n0.419573 0.767163 0.000000 Ni\n0.232837 0.000000 0.580427 Ni\n0.767163 0.419573 0.000000 Ni\n0.767163 0.767163 0.347590 Ni\n0.580427 0.580427 0.347590 Ni\n0.000000 0.767163 0.419573 Ni\n0.767163 0.000000 0.419573 Ni\n0.232837 0.652410 0.232837 Ni\n0.652410 0.232837 0.232837 Ni\n0.419573 0.000000 0.767163 Ni\n0.347590 0.580427 0.580427 Ni\n0.580427 0.347590 0.580427 Ni\n0.000000 0.419573 0.767163 Ni\n0.652410 0.419573 0.419573 Ni\n0.000000 0.580427 0.232837 Ni\n0.580427 0.000000 0.232837 Ni\n0.419573 0.652410 0.419573 Ni\n0.232837 0.580427 0.000000 Ni\n0.580427 0.232837 0.000000 Ni\n0.232837 0.232837 0.652410 Ni\n0.683967 0.832516 0.148548 Ni\n0.148548 0.683967 0.832516 Ni\n0.464581 0.148548 0.316033 Ni\n0.316033 0.167485 0.851452 Ni\n0.148548 0.832516 0.683967 Ni\n0.851452 0.683967 0.535419 Ni\n0.148548 0.464581 0.316033 Ni\n0.832516 0.148548 0.683967 Ni\n0.851452 0.535419 0.683967 Ni\n0.316033 0.148548 0.464581 Ni\n0.832516 0.683967 0.148548 Ni\n0.167484 0.316033 0.851452 Ni\n0.316033 0.851452 0.167484 Ni\n0.464581 0.316033 0.148548 Ni\n0.683967 0.851452 0.535419 Ni\n0.535419 0.683967 0.851452 Ni\n0.683967 0.148548 0.832516 Ni\n0.316033 0.464581 0.148548 Ni\n0.683967 0.535419 0.851452 Ni\n0.851452 0.316033 0.167484 Ni\n0.148548 0.316033 0.464581 Ni\n0.167484 0.851452 0.316033 Ni\n0.535419 0.851452 0.683967 Ni\n0.851452 0.167484 0.316033 Ni\n0.857528 0.000000 0.857528 Ni\n0.857528 0.857528 0.000000 Ni\n0.142472 0.142472 0.000000 Ni\n0.000000 0.857528 0.857528 Ni\n0.000000 0.142472 0.142472 Ni\n0.142472 0.000000 0.142472 Ni\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n0.500000 0.750000 0.250000 Ni\n0.250000 0.500000 0.750000 Ni\n0.750000 0.500000 0.250000 Ni\n0.500000 0.250000 0.750000 Ni\n0.709417 0.000000 0.709417 C\n0.709417 0.709417 0.000000 C\n0.290583 0.290583 0.000000 C\n0.000000 0.709417 0.709417 C\n0.000000 0.290583 0.290583 C\n0.290583 0.000000 0.290583 C\n",
"nsites": 77,
"nelements": 3,
"elements": [
"Yb",
"Ni",
"C"
],
"chemical_system": "C-Ni-Yb",
"density": 9.747584256251454,
"density_atomic": 0.08222508672954974,
"volume": 936.453861742514,
"volume_molar": 7.323970091764933,
"formula_full": "Yb11 Ni60 C6",
"formula_reduced": "Yb11(Ni10C)6",
"formula_anonymous": "A6B11C60",
"energy": -437.42595852,
"energy_per_atom": -5.680856604155844,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -437.42595852,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.2320049,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.838000Z",
"spacegroup": 229
}
]
}