# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3b0c9ae1-5ad4-445b-8ff0-b9dc1d9f976d/download) ## Creator [Atsushi Togo](https://orcid.org/0000-0001-8393-9766) ## Rights Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/) ## Other metadata [Ab-initio phonon calculation for Tb3CuGeSe7 / P6_3 (173) / materials id 567428](https://mdr.nims.go.jp/datasets/0b1d6702-c3bf-4e92-b201-e8536c39590b) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.224075879999999, -0.000000140000000, 0.000000000000000 ] # a - [ -5.112037820000000, 8.854309510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.955573280000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.644627240000000, 0.777132040000000, 0.753519650000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.867495190000000, 0.644627240000000, 0.253519650000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.222867960000000, 0.867495190000000, 0.753519650000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.777132040000000, 0.132504810000000, 0.253519650000000 ] mass: 158.925350 - symbol: Tb # 5 coordinates: [ 0.132504810000000, 0.355372760000000, 0.753519650000000 ] mass: 158.925350 - symbol: Tb # 6 coordinates: [ 0.355372760000000, 0.222867960000000, 0.253519650000000 ] mass: 158.925350 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715920610000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215920610000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836064060000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336064060000000 ] mass: 72.640000 - symbol: Se # 11 coordinates: [ 0.900428600000000, 0.737837490000000, 0.730406890000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445003080000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.424179630000000, 0.515648730000000, 0.502844200000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.484351270000000, 0.908530910000000, 0.502844200000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.737837490000000, 0.837408890000000, 0.230406890000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.162591110000000, 0.900428600000000, 0.230406890000000 ] mass: 78.960000 - symbol: Se # 17 coordinates: [ 0.575820370000000, 0.484351270000000, 0.002844200000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.837408890000000, 0.099571400000000, 0.730406890000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945003080000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.908530910000000, 0.424179630000000, 0.002844200000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.262162510000000, 0.162591110000000, 0.730406890000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.515648730000000, 0.091469090000000, 0.002844200000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.099571400000000, 0.262162510000000, 0.230406890000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.091469090000000, 0.575820370000000, 0.502844200000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.097808351546170, 0.056469676336837, 0.000000000000000 ] # a* - [ 0.000000001546498, 0.112939355324812, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.167909948041140 ] # c*unit_cell: lattice: - [ 10.224075879999999, -0.000000140000000, 0.000000000000000 ] # a - [ -5.112037820000000, 8.854309510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.955573280000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.644627240000000, 0.777132040000000, 0.753519650000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.867495190000000, 0.644627240000000, 0.253519650000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.222867960000000, 0.867495190000000, 0.753519650000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.777132040000000, 0.132504810000000, 0.253519650000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.132504810000000, 0.355372760000000, 0.753519650000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.355372760000000, 0.222867960000000, 0.253519650000000 ] mass: 158.925350 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.715920610000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.215920610000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.836064060000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.336064060000000 ] mass: 72.640000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.900428600000000, 0.737837490000000, 0.730406890000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.445003080000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.424179630000000, 0.515648730000000, 0.502844200000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.484351270000000, 0.908530910000000, 0.502844200000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.737837490000000, 0.837408890000000, 0.230406890000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.162591110000000, 0.900428600000000, 0.230406890000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.575820370000000, 0.484351270000000, 0.002844200000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.837408890000000, 0.099571400000000, 0.730406890000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.945003080000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.908530910000000, 0.424179630000000, 0.002844200000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.262162510000000, 0.162591110000000, 0.730406890000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.515648730000000, 0.091469090000000, 0.002844200000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.099571400000000, 0.262162510000000, 0.230406890000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.091469090000000, 0.575820370000000, 0.502844200000000 ] mass: 78.960000 reduced_to: 24supercell: lattice: - [ 10.224075879999999, -0.000000140000000, 0.000000000000000 ] # a - [ -5.112037820000000, 8.854309510000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.911146560000001 ] # c points: - symbol: Tb # 1 coordinates: [ 0.644627240000000, 0.777132040000000, 0.376759825000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.644627240000000, 0.777132040000000, 0.876759825000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.867495190000000, 0.644627240000000, 0.126759825000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.867495190000000, 0.644627240000000, 0.626759825000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.222867960000000, 0.867495190000000, 0.376759825000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.222867960000000, 0.867495190000000, 0.876759825000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.777132040000000, 0.132504810000000, 0.126759825000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.777132040000000, 0.132504810000000, 0.626759825000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.132504810000000, 0.355372760000000, 0.376759825000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.132504810000000, 0.355372760000000, 0.876759825000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.355372760000000, 0.222867960000000, 0.126759825000000 ] mass: 158.925350 reduced_to: 11 - symbol: Tb # 12 coordinates: [ 0.355372760000000, 0.222867960000000, 0.626759825000000 ] mass: 158.925350 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.357960305000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.857960305000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.107960305000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.607960305000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.418032030000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.918032030000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.168032030000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.668032030000000 ] mass: 72.640000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.900428600000000, 0.737837490000000, 0.365203445000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.900428600000000, 0.737837490000000, 0.865203445000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.666666670000000, 0.333333330000000, 0.222501540000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.666666670000000, 0.333333330000000, 0.722501540000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.424179630000000, 0.515648730000000, 0.251422100000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.424179630000000, 0.515648730000000, 0.751422100000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.484351270000000, 0.908530910000000, 0.251422100000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.484351270000000, 0.908530910000000, 0.751422100000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.737837490000000, 0.837408890000000, 0.115203445000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.737837490000000, 0.837408890000000, 0.615203445000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.162591110000000, 0.900428600000000, 0.115203445000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.162591110000000, 0.900428600000000, 0.615203445000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 33 coordinates: [ 0.575820370000000, 0.484351270000000, 0.001422100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.575820370000000, 0.484351270000000, 0.501422100000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.837408890000000, 0.099571400000000, 0.365203445000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.837408890000000, 0.099571400000000, 0.865203445000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 37 coordinates: [ 0.333333330000000, 0.666666670000000, 0.472501540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.333333330000000, 0.666666670000000, 0.972501540000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.908530910000000, 0.424179630000000, 0.001422100000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.908530910000000, 0.424179630000000, 0.501422100000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 41 coordinates: [ 0.262162510000000, 0.162591110000000, 0.365203445000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.262162510000000, 0.162591110000000, 0.865203445000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.515648730000000, 0.091469090000000, 0.001422100000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.515648730000000, 0.091469090000000, 0.501422100000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 45 coordinates: [ 0.099571400000000, 0.262162510000000, 0.115203445000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.099571400000000, 0.262162510000000, 0.615203445000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.091469090000000, 0.575820370000000, 0.251422100000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.091469090000000, 0.575820370000000, 0.751422100000000 ] mass: 78.960000 reduced_to: 47born_effective_charge:- # 1 (Tb) - [ 4.513738530000000, 0.575384150000000, 0.693119620000000 ] - [ 0.739593090000000, 3.879728600000000, -0.060706260000000 ] - [ 0.064685080000000, -0.204041090000000, 3.730462040000000 ]- # 2 (Tb) - [ 3.468829234916591, -0.136314426830597, 0.399132973399393 ] - [ 0.027894512506194, 4.924637895083409, 0.569906068944706 ] - [ 0.209047307393895, -0.046001622513539, 3.730462040000000 ]- # 3 (Tb) - [ 4.607632930118002, -0.685383132459549, -0.293986646600607 ] - [ -0.521174193088096, 3.785834199881998, 0.630612328944706 ] - [ 0.144362227393895, 0.158039467486461, 3.730462040000000 ]- # 4 (Tb) - [ 4.607632930118002, -0.685383132459549, 0.293986646600607 ] - [ -0.521174193088096, 3.785834199881998, -0.630612328944706 ] - [ -0.144362227393895, -0.158039467486461, 3.730462040000000 ]- # 5 (Tb) - [ 3.468829234916591, -0.136314426830597, -0.399132973399393 ] - [ 0.027894512506194, 4.924637895083409, -0.569906068944706 ] - [ -0.209047307393895, 0.046001622513539, 3.730462040000000 ]- # 6 (Tb) - [ 4.513738530000000, 0.575384150000000, -0.693119620000000 ] - [ 0.739593090000000, 3.879728600000000, 0.060706260000000 ] - [ -0.064685080000000, 0.204041090000000, 3.730462040000000 ]- # 7 (Cu) - [ 0.311769940000000, -0.038104810000000, 0.000000000000000 ] - [ 0.038104810000000, 0.311769940000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.292471580000000 ]- # 8 (Cu) - [ 0.311769939999457, -0.038104809980520, 0.000000000000000 ] - [ 0.038104810019480, 0.311769940000544, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.292471580000000 ]- # 9 (Ge) - [ 2.545097950000000, 0.184289020000000, 0.000000000000000 ] - [ -0.184289020000000, 2.545097950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.025726860000000 ]- # 10 (Ge) - [ 2.545097950002629, 0.184289019905787, 0.000000000000000 ] - [ -0.184289020094214, 2.545097949997372, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.025726860000000 ]- # 11 (Se) - [ -2.989892170000000, -0.060549300000000, 0.068743260000000 ] - [ -0.255432020000000, -1.594389720000000, -0.178233250000000 ] - [ -0.043983210000000, -0.196419840000000, -2.526402260000000 ]- # 12 (Se) - [ -1.926513280000000, -0.124024040000000, 0.000000000000000 ] - [ 0.124024040000000, -1.926513280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.056306700000000 ]- # 13 (Se) - [ -2.050748840000000, 0.094630900000000, 0.233372960000000 ] - [ 0.140078130000000, -2.378672810000000, -0.400552310000000 ] - [ 0.272673380000000, -0.437050060000000, -1.624690360000000 ]- # 14 (Se) - [ -2.195059826261522, -0.223396116650437, 0.230201995942827 ] - [ -0.177948886856175, -2.234361823738478, 0.402383067017582 ] - [ 0.242159764750655, 0.454667103901276, -1.624690360000000 ]- # 15 (Se) - [ -2.080089257619280, 0.780706975975618, -0.119982892267333 ] - [ 0.585824256668176, -2.504192632380720, -0.148650034536100 ] - [ -0.192096176296806, -0.060119342786017, -2.526402260000000 ]- # 16 (Se) - [ -1.806441407421776, -0.427833596468639, 0.188726152267333 ] - [ -0.622716316327006, -2.777840482578224, -0.029583215463900 ] - [ 0.148112966296806, -0.136300497213983, -2.526402260000000 ]- # 17 (Se) - [ -2.050748840000000, 0.094630900000000, -0.233372960000000 ] - [ 0.140078130000000, -2.378672810000000, 0.400552310000000 ] - [ -0.272673380000000, 0.437050060000000, -1.624690360000000 ]- # 18 (Se) - [ -1.806441407421776, -0.427833596468639, -0.188726152267333 ] - [ -0.622716316327006, -2.777840482578224, 0.029583215463900 ] - [ -0.148112966296806, 0.136300497213983, -2.526402260000000 ]- # 19 (Se) - [ -1.926513280001769, -0.124024039936596, 0.000000000000000 ] - [ 0.124024040063404, -1.926513279998231, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.056306700000000 ]- # 20 (Se) - [ -2.398323808728903, 0.060594371828668, 0.463574955942827 ] - [ 0.106041601713356, -2.031097841271096, 0.001830757017582 ] - [ 0.514833144750655, 0.017617043901276, -1.624690360000000 ]- # 21 (Se) - [ -2.080089257619280, 0.780706975975618, 0.119982892267333 ] - [ 0.585824256668176, -2.504192632380720, 0.148650034536100 ] - [ 0.192096176296806, 0.060119342786017, -2.526402260000000 ]- # 22 (Se) - [ -2.195059826261522, -0.223396116650437, -0.230201995942827 ] - [ -0.177948886856175, -2.234361823738478, -0.402383067017582 ] - [ -0.242159764750655, -0.454667103901276, -1.624690360000000 ]- # 23 (Se) - [ -2.989892170000000, -0.060549300000000, -0.068743260000000 ] - [ -0.255432020000000, -1.594389720000000, 0.178233250000000 ] - [ 0.043983210000000, 0.196419840000000, -2.526402260000000 ]- # 24 (Se) - [ -2.398323808728903, 0.060594371828668, -0.463574955942827 ] - [ 0.106041601713356, -2.031097841271096, -0.001830757017582 ] - [ -0.514833144750655, -0.017617043901276, -1.624690360000000 ]dielectric_constant: - [ 10.906123969999999, -0.000121820000000, 0.000000000000000 ] - [ 0.000121810000000, 10.906123980000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 10.735972110000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000001369317, 0.0000000000000000 ] forces: - [ -0.0720111500000000, -0.0044577900000000, -0.0098397300000000 ] - [ -0.0007506800000000, 0.0010397700000000, -0.0019467800000000 ] - [ -0.0003892700000000, -0.0008686300000000, -0.0083727900000000 ] - [ -0.0008605200000000, -0.0003530800000000, 0.0020402700000000 ] - [ 0.0085975100000000, -0.0014266700000000, -0.0026549200000000 ] - [ -0.0010631400000000, -0.0021291400000000, -0.0026060600000000 ] - [ -0.0004577700000000, 0.0005590700000000, -0.0030345200000000 ] - [ 0.0006638200000000, 0.0014803100000000, -0.0027569500000000 ] - [ 0.0033149200000000, 0.0044541400000000, -0.0015639000000000 ] - [ 0.0019334300000000, 0.0003936600000000, -0.0028834200000000 ] - [ 0.0002978800000000, -0.0002181800000000, -0.0024709500000000 ] - [ 0.0003123800000000, -0.0022650200000000, -0.0019923700000000 ] - [ 0.0027471700000000, 0.0046794000000000, -0.0004815200000000 ] - 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