# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b550807b-ed8c-4a46-8d9a-3d473d7d17d3/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 Na4Cu2S3 / I4_1/a (88) / materials id 28789](https://mdr.nims.go.jp/datasets/056e5e65-aa46-4448-a587-746d670fefd4) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "I4_1/a" number: 88 Hall_symbol: "I 4bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -4.702871750000000, 4.702871750000000, 18.029364265000002 ] # a - [ 4.702871750000000, -4.702871750000000, 18.029364265000002 ] # b - [ 4.702871750000000, 4.702871750000000, -18.029364265000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.093172230000000, 0.093172230000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.843172230000000, 0.343172230000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.656827770000000, 0.156827770000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.906827770000000, 0.906827770000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.509339750000000, 0.009339750000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.759339750000000, 0.759339750000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.240660250000000, 0.240660250000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.990660250000000, 0.490660250000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.086677480000000, 0.586677480000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.336677480000000, 0.336677480000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.663322520000000, 0.663322520000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.413322520000000, 0.913322520000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.788735710000000, 0.831421840000000, 0.448459510000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.090276200000000, 0.038735710000000, 0.457313870000000 ] mass: 22.989769 - symbol: Na # 19 coordinates: [ 0.581421840000000, 0.632962330000000, 0.542686130000000 ] mass: 22.989769 - symbol: Na # 20 coordinates: [ 0.382962330000000, 0.340276200000000, 0.551540490000000 ] mass: 22.989769 - symbol: Na # 21 coordinates: [ 0.961264290000000, 0.418578160000000, 0.051540490000000 ] mass: 22.989769 - symbol: Na # 22 coordinates: [ 0.659723800000000, 0.211264290000000, 0.042686130000000 ] mass: 22.989769 - symbol: Na # 23 coordinates: [ 0.168578160000000, 0.617037670000000, 0.957313870000000 ] mass: 22.989769 - symbol: Na # 24 coordinates: [ 0.367037670000000, 0.909723800000000, 0.948459510000000 ] mass: 22.989769 - symbol: Na # 25 coordinates: [ 0.249495770000000, 0.756465930000000, 0.992007980000000 ] mass: 22.989769 - symbol: Na # 26 coordinates: [ 0.007487790000000, 0.499495770000000, 0.993029840000000 ] mass: 22.989769 - symbol: Na # 27 coordinates: [ 0.506465930000000, 0.014457950000000, 0.006970160000000 ] mass: 22.989769 - symbol: Na # 28 coordinates: [ 0.764457950000000, 0.257487790000000, 0.007992020000000 ] mass: 22.989769 - symbol: Na # 29 coordinates: [ 0.500504230000000, 0.493534070000000, 0.507992020000000 ] mass: 22.989769 - symbol: Na # 30 coordinates: [ 0.742512210000000, 0.750504230000000, 0.506970160000000 ] mass: 22.989769 - symbol: Na # 31 coordinates: [ 0.243534070000000, 0.235542050000000, 0.493029840000000 ] mass: 22.989769 - symbol: Na # 32 coordinates: [ 0.985542050000000, 0.992512210000000, 0.492007980000000 ] mass: 22.989769 - symbol: S # 33 coordinates: [ 0.563037000000000, 0.859686120000000, 0.183759640000000 ] mass: 32.065000 - symbol: S # 34 coordinates: [ 0.129277360000000, 0.813037000000000, 0.203350880000000 ] mass: 32.065000 - symbol: S # 35 coordinates: [ 0.609686120000000, 0.925926480000000, 0.796649120000000 ] mass: 32.065000 - symbol: S # 36 coordinates: [ 0.675926480000000, 0.379277360000000, 0.816240360000000 ] mass: 32.065000 - symbol: S # 37 coordinates: [ 0.186963000000000, 0.390313880000000, 0.316240360000000 ] mass: 32.065000 - symbol: S # 38 coordinates: [ 0.620722640000000, 0.436963000000000, 0.296649120000000 ] mass: 32.065000 - symbol: S # 39 coordinates: [ 0.140313880000000, 0.324073520000000, 0.703350880000000 ] mass: 32.065000 - symbol: S # 40 coordinates: [ 0.074073520000000, 0.870722640000000, 0.683759640000000 ] mass: 32.065000 - symbol: S # 41 coordinates: [ 0.278106420000000, 0.056627150000000, 0.248727110000000 ] mass: 32.065000 - symbol: S # 42 coordinates: [ 0.779379310000000, 0.528106420000000, 0.721479270000000 ] mass: 32.065000 - symbol: S # 43 coordinates: [ 0.806627150000000, 0.057900040000000, 0.278520730000000 ] mass: 32.065000 - symbol: S # 44 coordinates: [ 0.807900040000000, 0.029379310000000, 0.751272890000000 ] mass: 32.065000 - symbol: S # 45 coordinates: [ 0.471893580000000, 0.193372850000000, 0.251272890000000 ] mass: 32.065000 - symbol: S # 46 coordinates: [ 0.970620690000000, 0.721893580000000, 0.778520730000000 ] mass: 32.065000 - symbol: S # 47 coordinates: [ 0.943372850000000, 0.192099960000000, 0.221479270000000 ] mass: 32.065000 - symbol: S # 48 coordinates: [ 0.942099960000000, 0.220620690000000, 0.748727110000000 ] mass: 32.065000 - symbol: S # 49 coordinates: [ 0.801420120000000, 0.556237690000000, 0.280800150000000 ] mass: 32.065000 - symbol: S # 50 coordinates: [ 0.270619970000000, 0.051420120000000, 0.745182430000000 ] mass: 32.065000 - symbol: S # 51 coordinates: [ 0.306237690000000, 0.525437540000000, 0.254817570000000 ] mass: 32.065000 - symbol: S # 52 coordinates: [ 0.275437540000000, 0.520619970000000, 0.719199850000000 ] mass: 32.065000 - symbol: S # 53 coordinates: [ 0.948579880000000, 0.693762310000000, 0.219199850000000 ] mass: 32.065000 - symbol: S # 54 coordinates: [ 0.479380030000000, 0.198579880000000, 0.754817570000000 ] mass: 32.065000 - symbol: S # 55 coordinates: [ 0.443762310000000, 0.724562460000000, 0.245182430000000 ] mass: 32.065000 - symbol: S # 56 coordinates: [ 0.474562460000000, 0.729380030000000, 0.780800150000000 ] mass: 32.065000 - symbol: Cu # 57 coordinates: [ 0.426623820000000, 0.683483010000000, 0.952770830000000 ] mass: 63.546000 - symbol: Cu # 58 coordinates: [ 0.223852990000000, 0.676623820000000, 0.243140810000000 ] mass: 63.546000 - symbol: Cu # 59 coordinates: [ 0.433483010000000, 0.980712180000000, 0.756859190000000 ] mass: 63.546000 - symbol: Cu # 60 coordinates: [ 0.730712180000000, 0.473852990000000, 0.047229170000000 ] mass: 63.546000 - symbol: Cu # 61 coordinates: [ 0.323376180000000, 0.566516990000000, 0.547229170000000 ] mass: 63.546000 - symbol: Cu # 62 coordinates: [ 0.526147010000000, 0.573376180000000, 0.256859190000000 ] mass: 63.546000 - symbol: Cu # 63 coordinates: [ 0.316516990000000, 0.269287820000000, 0.743140810000000 ] mass: 63.546000 - symbol: Cu # 64 coordinates: [ 0.019287820000000, 0.776147010000000, 0.452770830000000 ] mass: 63.546000 - symbol: Cu # 65 coordinates: [ 0.421695410000000, 0.960987900000000, 0.219873950000000 ] mass: 63.546000 - symbol: Cu # 66 coordinates: [ 0.951821460000000, 0.671695410000000, 0.960707510000000 ] mass: 63.546000 - symbol: Cu # 67 coordinates: [ 0.710987900000000, 0.991113950000000, 0.039292490000000 ] mass: 63.546000 - symbol: Cu # 68 coordinates: [ 0.741113950000000, 0.201821460000000, 0.780126050000000 ] mass: 63.546000 - symbol: Cu # 69 coordinates: [ 0.328304590000000, 0.289012100000000, 0.280126050000000 ] mass: 63.546000 - symbol: Cu # 70 coordinates: [ 0.798178540000000, 0.578304590000000, 0.539292490000000 ] mass: 63.546000 - symbol: Cu # 71 coordinates: [ 0.039012100000000, 0.258886050000000, 0.460707510000000 ] mass: 63.546000 - symbol: Cu # 72 coordinates: [ 0.008886050000000, 0.048178540000000, 0.719873950000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.106318017283801, 0.027732536358514 ] # a* - [ 0.106318017283801, 0.000000000000000, 0.027732536358514 ] # b* - [ 0.106318017283801, 0.106318017283801, 0.000000000000000 ] # c*unit_cell: lattice: - [ 9.405743500000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.405743500000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 36.058728530000003 ] # c points: - symbol: Na # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.593172230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.343172230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156827770000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.406827770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.500000000000000, 0.000000000000000, 0.509339750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.259339750000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.240660250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.490660250000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.500000000000000, 0.586677480000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.336677480000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.500000000000000, 0.163322520000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.413322520000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.245572820000000, 0.202886690000000, 0.585849020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.702886690000000, 0.754427180000000, 0.335849020000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 19 coordinates: [ 0.297113310000000, 0.245572820000000, 0.335849020000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.754427180000000, 0.797113310000000, 0.585849020000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 21 coordinates: [ 0.254427180000000, 0.797113310000000, 0.164150980000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.797113310000000, 0.245572820000000, 0.414150980000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 23 coordinates: [ 0.202886690000000, 0.754427180000000, 0.414150980000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.745572820000000, 0.202886690000000, 0.164150980000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 25 coordinates: [ 0.249489070000000, 0.742518910000000, 0.506976860000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 26 coordinates: [ 0.242518910000000, 0.750510930000000, 0.256976860000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 27 coordinates: [ 0.757481090000000, 0.249489070000000, 0.256976860000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 28 coordinates: [ 0.750510930000000, 0.257481090000000, 0.506976860000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 29 coordinates: [ 0.250510930000000, 0.257481090000000, 0.243023140000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 30 coordinates: [ 0.257481090000000, 0.249489070000000, 0.493023140000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 31 coordinates: [ 0.742518910000000, 0.750510930000000, 0.493023140000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 32 coordinates: [ 0.749489070000000, 0.742518910000000, 0.243023140000000 ] mass: 22.989769 reduced_to: 32 - symbol: Na # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 36 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.093172230000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.843172230000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 39 coordinates: [ 0.500000000000000, 0.000000000000000, 0.656827770000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.000000000000000, 0.906827770000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 41 coordinates: [ 0.000000000000000, 0.500000000000000, 0.009339750000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 42 coordinates: [ 0.000000000000000, 0.000000000000000, 0.759339750000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 43 coordinates: [ 0.500000000000000, 0.500000000000000, 0.740660250000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 44 coordinates: [ 0.500000000000000, 0.000000000000000, 0.990660250000000 ] mass: 22.989769 reduced_to: 12 - symbol: Na # 45 coordinates: [ 0.500000000000000, 0.000000000000000, 0.086677480000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 46 coordinates: [ 0.500000000000000, 0.500000000000000, 0.836677480000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 47 coordinates: [ 0.000000000000000, 0.000000000000000, 0.663322520000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 48 coordinates: [ 0.000000000000000, 0.500000000000000, 0.913322520000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 49 coordinates: [ 0.745572820000000, 0.702886690000000, 0.085849020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 50 coordinates: [ 0.202886690000000, 0.254427180000000, 0.835849020000000 ] mass: 22.989769 reduced_to: 18 - symbol: Na # 51 coordinates: [ 0.797113310000000, 0.745572820000000, 0.835849020000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 52 coordinates: [ 0.254427180000000, 0.297113310000000, 0.085849020000000 ] mass: 22.989769 reduced_to: 20 - symbol: Na # 53 coordinates: [ 0.754427180000000, 0.297113310000000, 0.664150980000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 54 coordinates: [ 0.297113310000000, 0.745572820000000, 0.914150980000000 ] mass: 22.989769 reduced_to: 22 - symbol: Na # 55 coordinates: [ 0.702886690000000, 0.254427180000000, 0.914150980000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 56 coordinates: [ 0.245572820000000, 0.702886690000000, 0.664150980000000 ] mass: 22.989769 reduced_to: 24 - symbol: Na # 57 coordinates: [ 0.749489070000000, 0.242518910000000, 0.006976860000000 ] mass: 22.989769 reduced_to: 25 - symbol: Na # 58 coordinates: [ 0.742518910000000, 0.250510930000000, 0.756976860000000 ] mass: 22.989769 reduced_to: 26 - symbol: Na # 59 coordinates: [ 0.257481090000000, 0.749489070000000, 0.756976860000000 ] mass: 22.989769 reduced_to: 27 - symbol: Na # 60 coordinates: [ 0.250510930000000, 0.757481090000000, 0.006976860000000 ] mass: 22.989769 reduced_to: 28 - symbol: Na # 61 coordinates: [ 0.750510930000000, 0.757481090000000, 0.743023140000000 ] mass: 22.989769 reduced_to: 29 - symbol: Na # 62 coordinates: [ 0.757481090000000, 0.749489070000000, 0.993023140000000 ] mass: 22.989769 reduced_to: 30 - symbol: Na # 63 coordinates: [ 0.242518910000000, 0.250510930000000, 0.993023140000000 ] mass: 22.989769 reduced_to: 31 - symbol: Na # 64 coordinates: [ 0.249489070000000, 0.242518910000000, 0.743023140000000 ] mass: 22.989769 reduced_to: 32 - symbol: S # 65 coordinates: [ 0.240204380000000, 0.943555260000000, 0.619481740000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.443555260000000, 0.759795620000000, 0.369481740000000 ] mass: 32.065000 reduced_to: 66 - symbol: S # 67 coordinates: [ 0.556444740000000, 0.240204380000000, 0.369481740000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.759795620000000, 0.056444740000000, 0.619481740000000 ] mass: 32.065000 reduced_to: 68 - symbol: S # 69 coordinates: [ 0.259795620000000, 0.056444740000000, 0.130518260000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.056444740000000, 0.240204380000000, 0.380518260000000 ] mass: 32.065000 reduced_to: 70 - symbol: S # 71 coordinates: [ 0.943555260000000, 0.759795620000000, 0.380518260000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.740204380000000, 0.943555260000000, 0.130518260000000 ] mass: 32.065000 reduced_to: 72 - symbol: S # 73 coordinates: [ 0.513623920000000, 0.735103190000000, 0.543003230000000 ] mass: 32.065000 reduced_to: 73 - 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