# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b0b65e89-7150-4c1f-a569-74557863d8cd/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 Tb3CuSnSe7 / P6_3 (173) / materials id 18126](https://mdr.nims.go.jp/datasets/4a5a43df-b14d-4bec-9214-13326ebad38d) ## 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: - [ 10.186063680000000, -0.000000470000000, 0.000000000000000 ] # a - [ -5.093031450000000, 8.821390149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.211224880000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.521229430000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.021229430000000 ] mass: 63.546000 - symbol: Se # 3 coordinates: [ 0.487295690000000, 0.923123350000000, 0.845829300000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.923123350000000, 0.435827660000000, 0.345829300000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.564172340000000, 0.487295690000000, 0.345829300000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.435827660000000, 0.512704310000000, 0.845829300000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260780200000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.760780200000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.076876650000000, 0.564172340000000, 0.845829300000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.512704310000000, 0.076876650000000, 0.345829300000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.263846730000000, 0.154068330000000, 0.042247690000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.154068330000000, 0.890221590000000, 0.542247690000000 ] mass: 78.960000 - symbol: Se # 13 coordinates: [ 0.109778410000000, 0.263846730000000, 0.542247690000000 ] mass: 78.960000 - symbol: Se # 14 coordinates: [ 0.890221590000000, 0.736153270000000, 0.042247690000000 ] mass: 78.960000 - symbol: Se # 15 coordinates: [ 0.845931670000000, 0.109778410000000, 0.042247690000000 ] mass: 78.960000 - symbol: Se # 16 coordinates: [ 0.736153270000000, 0.845931670000000, 0.542247690000000 ] mass: 78.960000 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.163343280000000 ] mass: 118.710000 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663343280000000 ] mass: 118.710000 - symbol: Tb # 19 coordinates: [ 0.643834570000000, 0.786945360000000, 0.090005390000000 ] mass: 158.925350 - symbol: Tb # 20 coordinates: [ 0.786945360000000, 0.143110780000000, 0.590005390000000 ] mass: 158.925350 - symbol: Tb # 21 coordinates: [ 0.856889220000000, 0.643834570000000, 0.590005390000000 ] mass: 158.925350 - symbol: Tb # 22 coordinates: [ 0.143110780000000, 0.356165430000000, 0.090005390000000 ] mass: 158.925350 - symbol: Tb # 23 coordinates: [ 0.213054640000000, 0.856889220000000, 0.090005390000000 ] mass: 158.925350 - symbol: Tb # 24 coordinates: [ 0.356165430000000, 0.213054640000000, 0.590005390000000 ] mass: 158.925350 reciprocal_lattice: # without 2pi - [ 0.098173353127888, 0.056680405982530, 0.000000000000000 ] # a* - [ 0.000000005230635, 0.113360820645688, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.160998839893879 ] # c*unit_cell: lattice: - [ 10.186063680000000, -0.000000470000000, 0.000000000000000 ] # a - [ -5.093031450000000, 8.821390149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.211224880000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.521229430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.021229430000000 ] mass: 63.546000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.487295690000000, 0.923123350000000, 0.845829300000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.923123350000000, 0.435827660000000, 0.345829300000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.564172340000000, 0.487295690000000, 0.345829300000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.435827660000000, 0.512704310000000, 0.845829300000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.333333330000000, 0.666666670000000, 0.260780200000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.760780200000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.076876650000000, 0.564172340000000, 0.845829300000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.512704310000000, 0.076876650000000, 0.345829300000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.263846730000000, 0.154068330000000, 0.042247690000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.154068330000000, 0.890221590000000, 0.542247690000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.109778410000000, 0.263846730000000, 0.542247690000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.890221590000000, 0.736153270000000, 0.042247690000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.845931670000000, 0.109778410000000, 0.042247690000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.736153270000000, 0.845931670000000, 0.542247690000000 ] mass: 78.960000 reduced_to: 16 - symbol: Sn # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.163343280000000 ] mass: 118.710000 reduced_to: 17 - symbol: Sn # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.663343280000000 ] mass: 118.710000 reduced_to: 18 - symbol: Tb # 19 coordinates: [ 0.643834570000000, 0.786945360000000, 0.090005390000000 ] mass: 158.925350 reduced_to: 19 - symbol: Tb # 20 coordinates: [ 0.786945360000000, 0.143110780000000, 0.590005390000000 ] mass: 158.925350 reduced_to: 20 - symbol: Tb # 21 coordinates: [ 0.856889220000000, 0.643834570000000, 0.590005390000000 ] mass: 158.925350 reduced_to: 21 - symbol: Tb # 22 coordinates: [ 0.143110780000000, 0.356165430000000, 0.090005390000000 ] mass: 158.925350 reduced_to: 22 - symbol: Tb # 23 coordinates: [ 0.213054640000000, 0.856889220000000, 0.090005390000000 ] mass: 158.925350 reduced_to: 23 - symbol: Tb # 24 coordinates: [ 0.356165430000000, 0.213054640000000, 0.590005390000000 ] mass: 158.925350 reduced_to: 24supercell: lattice: - [ 10.186063680000000, -0.000000470000000, 0.000000000000000 ] # a - [ -5.093031450000000, 8.821390149999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.422449759999999 ] # c points: - symbol: Cu # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.260614715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.760614715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.010614715000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.510614715000000 ] mass: 63.546000 reduced_to: 3 - symbol: Se # 5 coordinates: [ 0.487295690000000, 0.923123350000000, 0.422914650000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.487295690000000, 0.923123350000000, 0.922914650000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.923123350000000, 0.435827660000000, 0.172914650000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.923123350000000, 0.435827660000000, 0.672914650000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 9 coordinates: [ 0.564172340000000, 0.487295690000000, 0.172914650000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.564172340000000, 0.487295690000000, 0.672914650000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 11 coordinates: [ 0.435827660000000, 0.512704310000000, 0.422914650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.435827660000000, 0.512704310000000, 0.922914650000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.130390100000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.333333330000000, 0.666666670000000, 0.630390100000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.380390100000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.880390100000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 17 coordinates: [ 0.076876650000000, 0.564172340000000, 0.422914650000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.076876650000000, 0.564172340000000, 0.922914650000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 19 coordinates: [ 0.512704310000000, 0.076876650000000, 0.172914650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.512704310000000, 0.076876650000000, 0.672914650000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 21 coordinates: [ 0.263846730000000, 0.154068330000000, 0.021123845000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.263846730000000, 0.154068330000000, 0.521123845000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 23 coordinates: [ 0.154068330000000, 0.890221590000000, 0.271123845000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.154068330000000, 0.890221590000000, 0.771123845000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 25 coordinates: [ 0.109778410000000, 0.263846730000000, 0.271123845000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.109778410000000, 0.263846730000000, 0.771123845000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.890221590000000, 0.736153270000000, 0.021123845000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.890221590000000, 0.736153270000000, 0.521123845000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 29 coordinates: [ 0.845931670000000, 0.109778410000000, 0.021123845000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.845931670000000, 0.109778410000000, 0.521123845000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.736153270000000, 0.845931670000000, 0.271123845000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.736153270000000, 0.845931670000000, 0.771123845000000 ] mass: 78.960000 reduced_to: 31 - symbol: Sn # 33 coordinates: [ 0.666666670000000, 0.333333330000000, 0.081671640000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 34 coordinates: [ 0.666666670000000, 0.333333330000000, 0.581671640000000 ] mass: 118.710000 reduced_to: 33 - symbol: Sn # 35 coordinates: [ 0.333333330000000, 0.666666670000000, 0.331671640000000 ] mass: 118.710000 reduced_to: 35 - symbol: Sn # 36 coordinates: [ 0.333333330000000, 0.666666670000000, 0.831671640000000 ] mass: 118.710000 reduced_to: 35 - symbol: Tb # 37 coordinates: [ 0.643834570000000, 0.786945360000000, 0.045002695000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 38 coordinates: [ 0.643834570000000, 0.786945360000000, 0.545002695000000 ] mass: 158.925350 reduced_to: 37 - symbol: Tb # 39 coordinates: [ 0.786945360000000, 0.143110780000000, 0.295002695000000 ] mass: 158.925350 reduced_to: 39 - symbol: Tb # 40 coordinates: [ 0.786945360000000, 0.143110780000000, 0.795002695000000 ] mass: 158.925350 reduced_to: 39 - symbol: Tb # 41 coordinates: [ 0.856889220000000, 0.643834570000000, 0.295002695000000 ] mass: 158.925350 reduced_to: 41 - symbol: Tb # 42 coordinates: [ 0.856889220000000, 0.643834570000000, 0.795002695000000 ] mass: 158.925350 reduced_to: 41 - symbol: Tb # 43 coordinates: [ 0.143110780000000, 0.356165430000000, 0.045002695000000 ] mass: 158.925350 reduced_to: 43 - symbol: Tb # 44 coordinates: [ 0.143110780000000, 0.356165430000000, 0.545002695000000 ] mass: 158.925350 reduced_to: 43 - symbol: Tb # 45 coordinates: [ 0.213054640000000, 0.856889220000000, 0.045002695000000 ] mass: 158.925350 reduced_to: 45 - symbol: Tb # 46 coordinates: [ 0.213054640000000, 0.856889220000000, 0.545002695000000 ] mass: 158.925350 reduced_to: 45 - symbol: Tb # 47 coordinates: [ 0.356165430000000, 0.213054640000000, 0.295002695000000 ] mass: 158.925350 reduced_to: 47 - symbol: Tb # 48 coordinates: [ 0.356165430000000, 0.213054640000000, 0.795002695000000 ] mass: 158.925350 reduced_to: 47born_effective_charge:- # 1 (Cu) - [ 0.380627320000000, -0.064683120000000, 0.000000000000000 ] - [ 0.064683120000000, 0.380627320000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.162256950000000 ]- # 2 (Cu) - [ 0.380627320209899, -0.064683119930934, 0.000000000000000 ] - [ 0.064683120069066, 0.380627319790101, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.162256950000000 ]- # 3 (Se) - [ -2.364524640000000, -0.148297330000000, 0.188943740000000 ] - [ -0.148959560000000, -2.297910870000000, 0.412911830000000 ] - [ 0.272084030000000, 0.701171710000000, -1.830658860000000 ]- # 4 (Se) - [ -2.443280321596053, 0.103489946284072, 0.452064004131260 ] - [ 0.102827715777075, -2.219155188403947, 0.042825837030305 ] - [ 0.743274528485278, 0.114954171788604, -1.830658860000000 ]- # 5 (Se) - [ -2.185848303405865, 0.045800728703046, -0.263120264131260 ] - [ 0.045138499236608, -2.476587206594135, 0.370085992969695 ] - [ -0.471190498485278, 0.586217538211397, -1.830658860000000 ]- # 6 (Se) - [ -2.185848303405865, 0.045800728703046, 0.263120264131260 ] - [ 0.045138499236608, -2.476587206594135, -0.370085992969695 ] - [ 0.471190498485278, -0.586217538211397, -1.830658860000000 ]- # 7 (Se) - [ -2.091993180000000, -0.133175760000000, 0.000000000000000 ] - [ 0.133175760000000, -2.091993180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157340240000000 ]- # 8 (Se) - [ -2.091993179567839, -0.133175759857801, 0.000000000000000 ] - [ 0.133175760142200, -2.091993180432160, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.157340240000000 ]- # 9 (Se) - [ -2.443280321596053, 0.103489946284072, -0.452064004131260 ] - [ 0.102827715777075, -2.219155188403947, -0.042825837030305 ] - [ -0.743274528485278, -0.114954171788604, -1.830658860000000 ]- # 10 (Se) - [ -2.364524640000000, -0.148297330000000, -0.188943740000000 ] - [ -0.148959560000000, -2.297910870000000, -0.412911830000000 ] - [ -0.272084030000000, -0.701171710000000, -1.830658860000000 ]- # 11 (Se) - [ -2.176682070000000, 0.744615630000000, 0.242865420000000 ] - [ 0.539201600000000, -2.677654890000000, 0.237345600000000 ] - [ 0.169152950000000, 0.136336000000000, -2.330275850000000 ]- # 12 (Se) - [ -1.996502517835203, -0.435174887795631, 0.326980028753180 ] - [ -0.640588916149229, -2.857834442164796, -0.091654822939178 ] - [ 0.202646914685624, -0.078322752112063, -2.330275850000000 ]- # 13 (Se) - [ -3.108320852759702, -0.001319696405192, -0.084114608753181 ] - [ -0.206733729401673, -1.746016107240298, 0.329000422939178 ] - [ -0.033493964685624, 0.214658752112063, -2.330275850000000 ]- # 14 (Se) - [ -3.108320852759702, -0.001319696405192, 0.084114608753181 ] - [ -0.206733729401673, -1.746016107240298, -0.329000422939178 ] - [ 0.033493964685624, -0.214658752112063, -2.330275850000000 ]- # 15 (Se) - [ -1.996502517835203, -0.435174887795631, -0.326980028753180 ] - [ -0.640588916149229, -2.857834442164796, 0.091654822939178 ] - [ -0.202646914685624, 0.078322752112063, -2.330275850000000 ]- # 16 (Se) - [ -2.176682070000000, 0.744615630000000, -0.242865420000000 ] - [ 0.539201600000000, -2.677654890000000, -0.237345600000000 ] - [ -0.169152950000000, -0.136336000000000, -2.330275850000000 ]- # 17 (Sn) - [ 3.049858160000000, 0.152055100000000, 0.000000000000000 ] - [ -0.152055100000000, 3.049858160000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.305637920000000 ]- # 18 (Sn) - [ 3.049858159506575, 0.152055099837642, 0.000000000000000 ] - [ -0.152055100162358, 3.049858160493425, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.305637920000000 ]- # 19 (Tb) - [ 4.637709490000000, 0.523160410000000, 0.633073590000000 ] - [ 0.698700820000000, 3.986734780000000, 0.011019860000000 ] - [ -0.102213270000000, -0.234774090000000, 3.724083170000000 ]- # 20 (Tb) - [ 4.678559890324469, -0.675115831008524, 0.326080272651442 ] - [ -0.499575419885249, 3.945884379675531, -0.542747881165704 ] - [ -0.254426961179369, -0.028867756147898, 3.724083170000000 ]- # 21 (Tb) - [ 3.620397025183919, -0.111355192950652, 0.306993317348558 ] - [ 0.064185213632258, 5.004047244816080, 0.553767741165704 ] - [ 0.152213691179369, -0.205906333852102, 3.724083170000000 ]- # 22 (Tb) - [ 3.620397025183919, -0.111355192950652, -0.306993317348558 ] - [ 0.064185213632258, 5.004047244816080, -0.553767741165704 ] - [ -0.152213691179369, 0.205906333852102, 3.724083170000000 ]- # 23 (Tb) - [ 4.678559890324469, -0.675115831008524, -0.326080272651442 ] - [ -0.499575419885249, 3.945884379675531, 0.542747881165704 ] - [ 0.254426961179369, 0.028867756147898, 3.724083170000000 ]- # 24 (Tb) - [ 4.637709490000000, 0.523160410000000, -0.633073590000000 ] - [ 0.698700820000000, 3.986734780000000, -0.011019860000000 ] - [ 0.102213270000000, 0.234774090000000, 3.724083170000000 ]dielectric_constant: - [ 10.955764300000000, -0.000245400000000, 0.000000000000000 ] - [ 0.000245410000000, 10.955764309999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.406378460000001 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000004614147, 0.0000000000000000 ] forces: - [ -0.0837386400000000, 0.0011957000000000, 0.0004236600000000 ] - [ -0.0000097900000000, -0.0000038000000000, 0.0005455800000000 ] - [ 0.0003322800000000, -0.0000229500000000, 0.0005320200000000 ] - [ 0.0003322300000000, 0.0000310800000000, 0.0005439400000000 ] - [ -0.0007063800000000, -0.0044238000000000, 0.0012633900000000 ] - [ -0.0002081000000000, -0.0045837200000000, 0.0012375700000000 ] - [ -0.0036909800000000, -0.0022130200000000, 0.0011993100000000 ] - [ -0.0038878300000000, -0.0022403400000000, 0.0012708800000000 ] - [ 0.0042396100000000, -0.0023145500000000, 0.0012552700000000 ] - [ 0.0039406300000000, -0.0023625100000000, 0.0012331800000000 ] - [ -0.0042901400000000, 0.0022562300000000, 0.0016901400000000 ] - 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