# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/da2dfc52-ce66-41df-bdc1-707a5d66532e/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 NaSb3F10 / P6_3 (173) / materials id 27573](https://mdr.nims.go.jp/datasets/1b0397f9-bf3b-47a0-b731-05ea4a75692f) ## 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: - [ 8.154236900000001, -0.000000010000000, 0.000000000000000 ] # a - [ -4.077118440000000, 7.061776300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.595993730000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729098850000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229098850000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.492919010000000, 0.462283580000000, 0.782074710000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.030635420000000, 0.492919010000000, 0.282074710000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.462283580000000, 0.969364580000000, 0.282074710000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.537716420000000, 0.030635420000000, 0.782074710000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.969364580000000, 0.507080990000000, 0.782074710000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.507080990000000, 0.537716420000000, 0.282074710000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.605789120000000, 0.805020990000000, 0.997790460000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.800768120000000, 0.605789120000000, 0.497790460000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.805020990000000, 0.199231880000000, 0.497790460000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.194979010000000, 0.800768120000000, 0.997790460000000 ] mass: 18.998403 - symbol: F # 13 coordinates: [ 0.199231880000000, 0.394210880000000, 0.997790460000000 ] mass: 18.998403 - symbol: F # 14 coordinates: [ 0.394210880000000, 0.194979010000000, 0.497790460000000 ] mass: 18.998403 - symbol: F # 15 coordinates: [ 0.774431650000000, 0.888340590000000, 0.339975030000000 ] mass: 18.998403 - symbol: F # 16 coordinates: [ 0.886091060000000, 0.774431650000000, 0.839975030000000 ] mass: 18.998403 - symbol: F # 17 coordinates: [ 0.888340590000000, 0.113908940000000, 0.839975030000000 ] mass: 18.998403 - symbol: F # 18 coordinates: [ 0.111659410000000, 0.886091060000000, 0.339975030000000 ] mass: 18.998403 - symbol: F # 19 coordinates: [ 0.113908940000000, 0.225568350000000, 0.339975030000000 ] mass: 18.998403 - symbol: F # 20 coordinates: [ 0.225568350000000, 0.111659410000000, 0.839975030000000 ] mass: 18.998403 - symbol: Na # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.670800710000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.170800710000000 ] mass: 22.989769 - symbol: Sb # 23 coordinates: [ 0.213466510000000, 0.339083800000000, 0.749193270000000 ] mass: 121.760000 - symbol: Sb # 24 coordinates: [ 0.874382690000000, 0.213466510000000, 0.249193270000000 ] mass: 121.760000 - symbol: Sb # 25 coordinates: [ 0.339083800000000, 0.125617310000000, 0.249193270000000 ] mass: 121.760000 - symbol: Sb # 26 coordinates: [ 0.660916200000000, 0.874382690000000, 0.749193270000000 ] mass: 121.760000 - symbol: Sb # 27 coordinates: [ 0.125617310000000, 0.786533490000000, 0.749193270000000 ] mass: 121.760000 - symbol: Sb # 28 coordinates: [ 0.786533490000000, 0.660916200000000, 0.249193270000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.122635632613033, 0.070803715366580, 0.000000000000000 ] # a* - [ 0.000000000173661, 0.141607431080483, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131648344580716 ] # c*unit_cell: lattice: - [ 8.154236900000001, -0.000000010000000, 0.000000000000000 ] # a - [ -4.077118440000000, 7.061776300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.595993730000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.729098850000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.229098850000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.492919010000000, 0.462283580000000, 0.782074710000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.030635420000000, 0.492919010000000, 0.282074710000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.462283580000000, 0.969364580000000, 0.282074710000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.537716420000000, 0.030635420000000, 0.782074710000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.969364580000000, 0.507080990000000, 0.782074710000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.507080990000000, 0.537716420000000, 0.282074710000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.605789120000000, 0.805020990000000, 0.997790460000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.800768120000000, 0.605789120000000, 0.497790460000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.805020990000000, 0.199231880000000, 0.497790460000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.194979010000000, 0.800768120000000, 0.997790460000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.199231880000000, 0.394210880000000, 0.997790460000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.394210880000000, 0.194979010000000, 0.497790460000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.774431650000000, 0.888340590000000, 0.339975030000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.886091060000000, 0.774431650000000, 0.839975030000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.888340590000000, 0.113908940000000, 0.839975030000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.111659410000000, 0.886091060000000, 0.339975030000000 ] mass: 18.998403 reduced_to: 18 - symbol: F # 19 coordinates: [ 0.113908940000000, 0.225568350000000, 0.339975030000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.225568350000000, 0.111659410000000, 0.839975030000000 ] mass: 18.998403 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.666666670000000, 0.333333330000000, 0.670800710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.333333330000000, 0.666666670000000, 0.170800710000000 ] mass: 22.989769 reduced_to: 22 - symbol: Sb # 23 coordinates: [ 0.213466510000000, 0.339083800000000, 0.749193270000000 ] mass: 121.760000 reduced_to: 23 - symbol: Sb # 24 coordinates: [ 0.874382690000000, 0.213466510000000, 0.249193270000000 ] mass: 121.760000 reduced_to: 24 - symbol: Sb # 25 coordinates: [ 0.339083800000000, 0.125617310000000, 0.249193270000000 ] mass: 121.760000 reduced_to: 25 - symbol: Sb # 26 coordinates: [ 0.660916200000000, 0.874382690000000, 0.749193270000000 ] mass: 121.760000 reduced_to: 26 - symbol: Sb # 27 coordinates: [ 0.125617310000000, 0.786533490000000, 0.749193270000000 ] mass: 121.760000 reduced_to: 27 - symbol: Sb # 28 coordinates: [ 0.786533490000000, 0.660916200000000, 0.249193270000000 ] mass: 121.760000 reduced_to: 28supercell: lattice: - [ 8.154236900000001, -0.000000010000000, 0.000000000000000 ] # a - [ -4.077118440000000, 7.061776300000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.191987460000000 ] # c points: - symbol: F # 1 coordinates: [ 0.333333330000000, 0.666666670000000, 0.364549425000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.333333330000000, 0.666666670000000, 0.864549425000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.114549425000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.614549425000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 5 coordinates: [ 0.492919010000000, 0.462283580000000, 0.391037355000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.492919010000000, 0.462283580000000, 0.891037355000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.030635420000000, 0.492919010000000, 0.141037355000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.030635420000000, 0.492919010000000, 0.641037355000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 9 coordinates: [ 0.462283580000000, 0.969364580000000, 0.141037355000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.462283580000000, 0.969364580000000, 0.641037355000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.537716420000000, 0.030635420000000, 0.391037355000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.537716420000000, 0.030635420000000, 0.891037355000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 13 coordinates: [ 0.969364580000000, 0.507080990000000, 0.391037355000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.969364580000000, 0.507080990000000, 0.891037355000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.507080990000000, 0.537716420000000, 0.141037355000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.507080990000000, 0.537716420000000, 0.641037355000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 17 coordinates: [ 0.605789120000000, 0.805020990000000, 0.498895230000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.605789120000000, 0.805020990000000, 0.998895230000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.800768120000000, 0.605789120000000, 0.248895230000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 20 coordinates: [ 0.800768120000000, 0.605789120000000, 0.748895230000000 ] mass: 18.998403 reduced_to: 19 - symbol: F # 21 coordinates: [ 0.805020990000000, 0.199231880000000, 0.248895230000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.805020990000000, 0.199231880000000, 0.748895230000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.194979010000000, 0.800768120000000, 0.498895230000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 24 coordinates: [ 0.194979010000000, 0.800768120000000, 0.998895230000000 ] mass: 18.998403 reduced_to: 23 - symbol: F # 25 coordinates: [ 0.199231880000000, 0.394210880000000, 0.498895230000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.199231880000000, 0.394210880000000, 0.998895230000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.394210880000000, 0.194979010000000, 0.248895230000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 28 coordinates: [ 0.394210880000000, 0.194979010000000, 0.748895230000000 ] mass: 18.998403 reduced_to: 27 - symbol: F # 29 coordinates: [ 0.774431650000000, 0.888340590000000, 0.169987515000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.774431650000000, 0.888340590000000, 0.669987515000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.886091060000000, 0.774431650000000, 0.419987515000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 32 coordinates: [ 0.886091060000000, 0.774431650000000, 0.919987515000000 ] mass: 18.998403 reduced_to: 31 - symbol: F # 33 coordinates: [ 0.888340590000000, 0.113908940000000, 0.419987515000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.888340590000000, 0.113908940000000, 0.919987515000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.111659410000000, 0.886091060000000, 0.169987515000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 36 coordinates: [ 0.111659410000000, 0.886091060000000, 0.669987515000000 ] mass: 18.998403 reduced_to: 35 - symbol: F # 37 coordinates: [ 0.113908940000000, 0.225568350000000, 0.169987515000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.113908940000000, 0.225568350000000, 0.669987515000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.225568350000000, 0.111659410000000, 0.419987515000000 ] mass: 18.998403 reduced_to: 39 - symbol: F # 40 coordinates: [ 0.225568350000000, 0.111659410000000, 0.919987515000000 ] mass: 18.998403 reduced_to: 39 - symbol: Na # 41 coordinates: [ 0.666666670000000, 0.333333330000000, 0.335400355000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 42 coordinates: [ 0.666666670000000, 0.333333330000000, 0.835400355000000 ] mass: 22.989769 reduced_to: 41 - symbol: Na # 43 coordinates: [ 0.333333330000000, 0.666666670000000, 0.085400355000000 ] mass: 22.989769 reduced_to: 43 - symbol: Na # 44 coordinates: [ 0.333333330000000, 0.666666670000000, 0.585400355000000 ] mass: 22.989769 reduced_to: 43 - symbol: Sb # 45 coordinates: [ 0.213466510000000, 0.339083800000000, 0.374596635000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 46 coordinates: [ 0.213466510000000, 0.339083800000000, 0.874596635000000 ] mass: 121.760000 reduced_to: 45 - symbol: Sb # 47 coordinates: [ 0.874382690000000, 0.213466510000000, 0.124596635000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 48 coordinates: [ 0.874382690000000, 0.213466510000000, 0.624596635000000 ] mass: 121.760000 reduced_to: 47 - symbol: Sb # 49 coordinates: [ 0.339083800000000, 0.125617310000000, 0.124596635000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 50 coordinates: [ 0.339083800000000, 0.125617310000000, 0.624596635000000 ] mass: 121.760000 reduced_to: 49 - symbol: Sb # 51 coordinates: [ 0.660916200000000, 0.874382690000000, 0.374596635000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 52 coordinates: [ 0.660916200000000, 0.874382690000000, 0.874596635000000 ] mass: 121.760000 reduced_to: 51 - symbol: Sb # 53 coordinates: [ 0.125617310000000, 0.786533490000000, 0.374596635000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 54 coordinates: [ 0.125617310000000, 0.786533490000000, 0.874596635000000 ] mass: 121.760000 reduced_to: 53 - symbol: Sb # 55 coordinates: [ 0.786533490000000, 0.660916200000000, 0.124596635000000 ] mass: 121.760000 reduced_to: 55 - symbol: Sb # 56 coordinates: [ 0.786533490000000, 0.660916200000000, 0.624596635000000 ] mass: 121.760000 reduced_to: 55born_effective_charge:- # 1 (F) - [ -2.228554340000000, 0.055476070000000, 0.000000000000000 ] - [ -0.055476060000000, -2.228554340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.389905980000000 ]- # 2 (F) - [ -2.228554335593696, 0.055476062404517, 0.000000000000000 ] - [ -0.055476067595483, -2.228554344406304, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.389905980000000 ]- # 3 (F) - [ -1.584776400000000, -0.405950080000000, -0.210107800000000 ] - [ -0.593216860000000, -1.275575790000000, -0.096180270000000 ] - [ 0.037039830000000, -0.024473670000000, -0.566485130000000 ]- # 4 (F) - [ -0.920223966244500, 0.209537332597677, -0.021759342907332 ] - [ 0.022270553892825, -1.940128223755500, -0.230048827577780 ] - [ 0.039714734976564, 0.019840598695557, -0.566485130000000 ]- # 5 (F) - [ -1.785527918702208, 0.477312915253339, -0.188348457092668 ] - [ 0.290046137549989, -1.074824271297792, 0.133868557577780 ] - [ -0.002674904976564, -0.044314268695557, -0.566485130000000 ]- # 6 (F) - [ -1.785527918702208, 0.477312915253339, 0.188348457092668 ] - [ 0.290046137549989, -1.074824271297792, -0.133868557577780 ] - [ 0.002674904976564, 0.044314268695557, -0.566485130000000 ]- # 7 (F) - [ -0.920223966244500, 0.209537332597677, 0.021759342907332 ] - [ 0.022270553892825, -1.940128223755500, 0.230048827577780 ] - [ -0.039714734976564, -0.019840598695557, -0.566485130000000 ]- # 8 (F) - [ -1.584776400000000, -0.405950080000000, 0.210107800000000 ] - [ -0.593216860000000, -1.275575790000000, 0.096180270000000 ] - [ -0.037039830000000, 0.024473670000000, -0.566485130000000 ]- # 9 (F) - [ -0.783558350000000, -0.023387990000000, -0.065691910000000 ] - [ -0.040391440000000, -0.720738940000000, 0.362712240000000 ] - [ -0.013756980000000, 0.255441740000000, -1.788831160000000 ]- # 10 (F) - [ -0.708826489197390, -0.002755019984559, -0.346963968697927 ] - [ -0.019758469961045, -0.795470800802610, 0.124465257104963 ] - [ -0.228097526307226, 0.115806975813652, -1.788831160000000 ]- # 11 (F) - [ -0.764061095797772, 0.051648184850123, 0.281272058697927 ] - [ 0.034644735031362, -0.740236194202228, 0.238246982895038 ] - [ 0.214340546307226, 0.139634764186348, -1.788831160000000 ]- # 12 (F) - [ -0.764061095797772, 0.051648184850123, -0.281272058697927 ] - [ 0.034644735031362, -0.740236194202228, -0.238246982895038 ] - [ -0.214340546307226, -0.139634764186348, -1.788831160000000 ]- # 13 (F) - [ -0.708826489197390, -0.002755019984559, 0.346963968697927 ] - [ -0.019758469961045, -0.795470800802610, -0.124465257104963 ] - [ 0.228097526307226, -0.115806975813652, -1.788831160000000 ]- # 14 (F) - [ -0.783558350000000, -0.023387990000000, 0.065691910000000 ] - [ -0.040391440000000, -0.720738940000000, -0.362712240000000 ] - [ 0.013756980000000, -0.255441740000000, -1.788831160000000 ]- # 15 (F) - [ -0.921031060000000, 0.755733170000000, 0.205678790000000 ] - [ 0.895709270000000, -2.293339980000000, -0.272931850000000 ] - [ 0.136751870000000, -0.086315310000000, -0.829861760000000 ]- # 16 (F) - [ -2.665358302907609, 0.111378533902459, 0.339205310270985 ] - [ 0.251354632944446, -0.549012737092391, 0.041657132338698 ] - [ 0.143127186311958, 0.075272938300344, -0.829861760000000 ]- # 17 (F) - [ -1.235167197132225, -1.077075850915336, -0.133526520270985 ] - [ -0.937099755403729, -1.979203842867775, -0.314588982338698 ] - [ -0.006375316311958, -0.161588248300344, -0.829861760000000 ]- # 18 (F) - [ -1.235167197132225, -1.077075850915336, 0.133526520270985 ] - [ -0.937099755403729, -1.979203842867775, 0.314588982338698 ] - [ 0.006375316311958, 0.161588248300344, -0.829861760000000 ]- # 19 (F) - [ -2.665358302907609, 0.111378533902459, -0.339205310270985 ] - [ 0.251354632944446, -0.549012737092391, -0.041657132338698 ] - [ -0.143127186311958, -0.075272938300344, -0.829861760000000 ]- # 20 (F) - [ -0.921031060000000, 0.755733170000000, -0.205678790000000 ] - [ 0.895709270000000, -2.293339980000000, 0.272931850000000 ] - [ -0.136751870000000, 0.086315310000000, -0.829861760000000 ]- # 21 (Na) - 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