# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/75e6a124-81b1-4807-baa0-8f97d04b87d2/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 Sm3CuGeS7 / P6_3 (173) / materials id 555978](https://mdr.nims.go.jp/datasets/a352a50b-df55-45c2-84bb-4031d1a84507) ## 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: - [ 9.943735520000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.971867760000000, 8.611527570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.715564890000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.128674720000000, 0.772024270000000, 0.741642990000000 ] mass: 150.360000 - symbol: Sm # 2 coordinates: [ 0.356650450000000, 0.128674720000000, 0.241642990000000 ] mass: 150.360000 - symbol: Sm # 3 coordinates: [ 0.871325280000000, 0.227975730000000, 0.241642990000000 ] mass: 150.360000 - symbol: Sm # 4 coordinates: [ 0.227975730000000, 0.356650450000000, 0.741642990000000 ] mass: 150.360000 - symbol: Sm # 5 coordinates: [ 0.643349550000000, 0.871325280000000, 0.741642990000000 ] mass: 150.360000 - symbol: Sm # 6 coordinates: [ 0.772024270000000, 0.643349550000000, 0.241642990000000 ] mass: 150.360000 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712645080000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212645080000000 ] mass: 63.546000 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.822963460000000 ] mass: 72.640000 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322963460000000 ] mass: 72.640000 - symbol: S # 11 coordinates: [ 0.581158190000000, 0.099536350000000, 0.981012480000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.941427880000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.092950750000000, 0.837334240000000, 0.224365740000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.162665760000000, 0.255616500000000, 0.224365740000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441427880000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.837334240000000, 0.744383500000000, 0.724365740000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.255616500000000, 0.092950750000000, 0.724365740000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.907049250000000, 0.162665760000000, 0.724365740000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.744383500000000, 0.907049250000000, 0.224365740000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.418841810000000, 0.900463650000000, 0.481012480000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.481621840000000, 0.581158190000000, 0.481012480000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.518378160000000, 0.418841810000000, 0.981012480000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.900463650000000, 0.481621840000000, 0.981012480000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.099536350000000, 0.518378160000000, 0.481012480000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.100565828404093, 0.058061708092517, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.116123416185033, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174960834011282 ] # c*unit_cell: lattice: - [ 9.943735520000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.971867760000000, 8.611527570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.715564890000000 ] # c points: - symbol: Sm # 1 coordinates: [ 0.128674720000000, 0.772024270000000, 0.741642990000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.356650450000000, 0.128674720000000, 0.241642990000000 ] mass: 150.360000 reduced_to: 2 - symbol: Sm # 3 coordinates: [ 0.871325280000000, 0.227975730000000, 0.241642990000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.227975730000000, 0.356650450000000, 0.741642990000000 ] mass: 150.360000 reduced_to: 4 - symbol: Sm # 5 coordinates: [ 0.643349550000000, 0.871325280000000, 0.741642990000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.772024270000000, 0.643349550000000, 0.241642990000000 ] mass: 150.360000 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.712645080000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.212645080000000 ] mass: 63.546000 reduced_to: 8 - symbol: Ge # 9 coordinates: [ 0.666666670000000, 0.333333330000000, 0.822963460000000 ] mass: 72.640000 reduced_to: 9 - symbol: Ge # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.322963460000000 ] mass: 72.640000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.581158190000000, 0.099536350000000, 0.981012480000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.333333330000000, 0.666666670000000, 0.941427880000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.092950750000000, 0.837334240000000, 0.224365740000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.162665760000000, 0.255616500000000, 0.224365740000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.666666670000000, 0.333333330000000, 0.441427880000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.837334240000000, 0.744383500000000, 0.724365740000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.255616500000000, 0.092950750000000, 0.724365740000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.907049250000000, 0.162665760000000, 0.724365740000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.744383500000000, 0.907049250000000, 0.224365740000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.418841810000000, 0.900463650000000, 0.481012480000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.481621840000000, 0.581158190000000, 0.481012480000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.518378160000000, 0.418841810000000, 0.981012480000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.900463650000000, 0.481621840000000, 0.981012480000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.099536350000000, 0.518378160000000, 0.481012480000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 9.943735520000001, 0.000000000000000, 0.000000000000000 ] # a - [ -4.971867760000000, 8.611527570000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.431129779999999 ] # c points: - symbol: Sm # 1 coordinates: [ 0.128674720000000, 0.772024270000000, 0.370821495000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 2 coordinates: [ 0.128674720000000, 0.772024270000000, 0.870821495000000 ] mass: 150.360000 reduced_to: 1 - symbol: Sm # 3 coordinates: [ 0.356650450000000, 0.128674720000000, 0.120821495000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 4 coordinates: [ 0.356650450000000, 0.128674720000000, 0.620821495000000 ] mass: 150.360000 reduced_to: 3 - symbol: Sm # 5 coordinates: [ 0.871325280000000, 0.227975730000000, 0.120821495000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 6 coordinates: [ 0.871325280000000, 0.227975730000000, 0.620821495000000 ] mass: 150.360000 reduced_to: 5 - symbol: Sm # 7 coordinates: [ 0.227975730000000, 0.356650450000000, 0.370821495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 8 coordinates: [ 0.227975730000000, 0.356650450000000, 0.870821495000000 ] mass: 150.360000 reduced_to: 7 - symbol: Sm # 9 coordinates: [ 0.643349550000000, 0.871325280000000, 0.370821495000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 10 coordinates: [ 0.643349550000000, 0.871325280000000, 0.870821495000000 ] mass: 150.360000 reduced_to: 9 - symbol: Sm # 11 coordinates: [ 0.772024270000000, 0.643349550000000, 0.120821495000000 ] mass: 150.360000 reduced_to: 11 - symbol: Sm # 12 coordinates: [ 0.772024270000000, 0.643349550000000, 0.620821495000000 ] mass: 150.360000 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.356322540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.856322540000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.106322540000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.606322540000000 ] mass: 63.546000 reduced_to: 15 - symbol: Ge # 17 coordinates: [ 0.666666670000000, 0.333333330000000, 0.411481730000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 18 coordinates: [ 0.666666670000000, 0.333333330000000, 0.911481730000000 ] mass: 72.640000 reduced_to: 17 - symbol: Ge # 19 coordinates: [ 0.333333330000000, 0.666666670000000, 0.161481730000000 ] mass: 72.640000 reduced_to: 19 - symbol: Ge # 20 coordinates: [ 0.333333330000000, 0.666666670000000, 0.661481730000000 ] mass: 72.640000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.581158190000000, 0.099536350000000, 0.490506240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.581158190000000, 0.099536350000000, 0.990506240000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.333333330000000, 0.666666670000000, 0.470713940000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.333333330000000, 0.666666670000000, 0.970713940000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.092950750000000, 0.837334240000000, 0.112182870000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.092950750000000, 0.837334240000000, 0.612182870000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.162665760000000, 0.255616500000000, 0.112182870000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.162665760000000, 0.255616500000000, 0.612182870000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.220713940000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.666666670000000, 0.333333330000000, 0.720713940000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.837334240000000, 0.744383500000000, 0.362182870000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.837334240000000, 0.744383500000000, 0.862182870000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.255616500000000, 0.092950750000000, 0.362182870000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.255616500000000, 0.092950750000000, 0.862182870000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.907049250000000, 0.162665760000000, 0.362182870000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.907049250000000, 0.162665760000000, 0.862182870000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.744383500000000, 0.907049250000000, 0.112182870000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.744383500000000, 0.907049250000000, 0.612182870000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.418841810000000, 0.900463650000000, 0.240506240000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.418841810000000, 0.900463650000000, 0.740506240000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.481621840000000, 0.581158190000000, 0.240506240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.481621840000000, 0.581158190000000, 0.740506240000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.518378160000000, 0.418841810000000, 0.490506240000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.518378160000000, 0.418841810000000, 0.990506240000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.900463650000000, 0.481621840000000, 0.490506240000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.900463650000000, 0.481621840000000, 0.990506240000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.099536350000000, 0.518378160000000, 0.240506240000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.099536350000000, 0.518378160000000, 0.740506240000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Sm) - [ 4.471749730000000, -0.668342240000000, -0.649142040000000 ] - [ -0.789228050000000, 3.926907750000000, -0.050568250000000 ] - [ -0.118726920000000, -0.148696780000000, 3.667097650000000 ]- # 2 (Sm) - [ 4.694264694477815, 0.660758975556398, -0.280777630869146 ] - [ 0.539873165196374, 3.704392785522185, -0.587457622228314 ] - [ 0.069411728923505, -0.177168918847009, 3.667097650000000 ]- # 3 (Sm) - [ 4.471749730000000, -0.668342240000000, 0.649142040000000 ] - [ -0.789228050000000, 3.926907750000000, 0.050568250000000 ] - [ 0.118726920000000, 0.148696780000000, 3.667097650000000 ]- # 4 (Sm) - [ 3.431971795522184, 0.188911979764278, 0.368364409130854 ] - [ 0.068026169532068, 4.966685684477815, -0.536889372228314 ] - [ 0.188138648923505, -0.028472138847009, 3.667097650000000 ]- # 5 (Sm) - [ 4.694264694477815, 0.660758975556398, 0.280777630869146 ] - [ 0.539873165196374, 3.704392785522185, 0.587457622228314 ] - [ -0.069411728923505, 0.177168918847009, 3.667097650000000 ]- # 6 (Sm) - [ 3.431971795522184, 0.188911979764278, -0.368364409130854 ] - [ 0.068026169532068, 4.966685684477815, 0.536889372228314 ] - [ -0.188138648923505, 0.028472138847009, 3.667097650000000 ]- # 7 (Cu) - [ 0.101408500000000, 0.023395330000000, 0.000000000000000 ] - [ -0.023395330000000, 0.101408500000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.459726020000000 ]- # 8 (Cu) - [ 0.101408499997256, 0.023395330004753, 0.000000000000000 ] - [ -0.023395329995247, 0.101408500002744, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.459726020000000 ]- # 9 (Ge) - [ 2.779489400000000, -0.206814820000000, 0.000000000000000 ] - [ 0.206814820000000, 2.779489400000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.314985210000000 ]- # 10 (Ge) - [ 2.779489400024258, -0.206814820042016, 0.000000000000000 ] - [ 0.206814819957984, 2.779489399975742, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.314985210000000 ]- # 11 (S) - [ -2.397195780000000, 0.309107080000000, 0.257269570000000 ] - [ 0.213084910000000, -2.312184030000000, -0.097582820000000 ] - [ 0.235123580000000, -0.184789270000000, -1.623913720000000 ]- # 12 (S) - [ -1.909987990000000, 0.077335690000000, 0.000000000000000 ] - [ -0.077335690000000, -1.909987990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.362126830000000 ]- # 13 (S) - [ -2.034027430000000, -0.730985200000000, 0.061623220000000 ] - [ -0.584799740000000, -2.302523510000000, -0.106553090000000 ] - [ 0.140838220000000, -0.030051330000000, -2.514045390000000 ]- # 14 (S) - [ -2.805151081969918, 0.139591292054791, 0.061466072804228 ] - [ 0.285776751818971, -1.531399858030082, 0.106643818975769 ] - [ -0.044393894806015, 0.136995141360301, -2.514045390000000 ]- # 15 (S) - [ -1.909987990009071, 0.077335690015711, 0.000000000000000 ] - [ -0.077335689984289, -1.909987989990929, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.362126830000000 ]- # 16 (S) - [ -2.805151081969918, 0.139591292054791, -0.061466072804228 ] - [ 0.285776751818971, -1.531399858030082, -0.106643818975769 ] - [ 0.044393894806015, -0.136995141360301, -2.514045390000000 ]- # 17 (S) - [ -1.665647898030082, 0.372115718182823, 0.123089292804228 ] - [ 0.518301177884017, -2.670903041969918, 0.000090728975769 ] - [ 0.096444325193985, 0.106943811360301, -2.514045390000000 ]- # 18 (S) - [ -2.034027430000000, -0.730985200000000, -0.061623220000000 ] - [ -0.584799740000000, -2.302523510000000, 0.106553090000000 ] - [ -0.140838220000000, 0.030051330000000, -2.514045390000000 ]- # 19 (S) - [ -1.665647898030082, 0.372115718182823, -0.123089292804228 ] - [ 0.518301177884017, -2.670903041969918, -0.000090728975769 ] - [ -0.096444325193985, -0.106943811360301, -2.514045390000000 ]- # 20 (S) - [ -2.397195780000000, 0.309107080000000, -0.257269570000000 ] - [ 0.213084910000000, -2.312184030000000, 0.097582820000000 ] - [ -0.235123580000000, 0.184789270000000, -1.623913720000000 ]- # 21 (S) - [ -2.559552731990744, -0.119348080108362, 0.213143986104370 ] - [ -0.215370249992303, -2.149827078009257, 0.174010573210523 ] - [ 0.277593992145107, 0.111228358336321, -1.623913720000000 ]- # 22 (S) - [ -2.559552731990744, -0.119348080108362, -0.213143986104370 ] - [ -0.215370249992303, -2.149827078009257, -0.174010573210523 ] - [ -0.277593992145107, -0.111228358336321, -1.623913720000000 ]- # 23 (S) - [ -2.107321203009257, -0.045725744978218, -0.044125583895630 ] - [ -0.141747914882102, -2.602058606990743, 0.271593393210523 ] - [ 0.042470412145107, 0.296017628336321, -1.623913720000000 ]- # 24 (S) - [ -2.107321203009257, -0.045725744978218, 0.044125583895630 ] - [ -0.141747914882102, -2.602058606990743, -0.271593393210523 ] - [ -0.042470412145107, -0.296017628336321, -1.623913720000000 ]dielectric_constant: - [ 8.495708179999999, 0.000012300000000, 0.000000000000000 ] - [ -0.000012300000000, 8.495708179999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.147773940000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0838450700000000, 0.0125619300000000, 0.0086285400000000 ] - [ -0.0021979600000000, 0.0026857100000000, -0.0016525700000000 ] - [ -0.0048219200000000, 0.0010552200000000, -0.0009892100000000 ] - [ -0.0033351100000000, 0.0000740900000000, -0.0007152300000000 ] - [ 0.0009739900000000, -0.0037885300000000, -0.0013389900000000 ] - [ 0.0009610000000000, -0.0013505000000000, -0.0020947100000000 ] - [ 0.0013757800000000, -0.0086900500000000, -0.0020296000000000 ] - [ -0.0005700000000000, -0.0033086800000000, -0.0009388600000000 ] - [ 0.0153789800000000, 0.0005835600000000, -0.0009350200000000 ] - [ 0.0029527500000000, 0.0012677400000000, -0.0011923900000000 ] - [ 0.0034316100000000, 0.0038277100000000, 0.0060469200000000 ] - [ 0.0028615400000000, 0.0033516900000000, -0.0072008000000000 ] - [ 0.0046289600000000, -0.0065071300000000, 0.0013260200000000 ] - 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