# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/978d246b-cdef-4d00-b1ee-899253336fb2/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 NaNd(GaSe2)4 / Fddd (70) / materials id 570876](https://mdr.nims.go.jp/datasets/4fbc58ba-74f1-4831-a1f1-ffe1b61cf8b0) ## 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: "Fddd" number: 70 Hall_symbol: "F 2 2 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 0.000000000000000, 10.464330100000000, 10.473550940000001 ] # a - [ 6.314040760000000, 0.000000000000000, 10.473550940000001 ] # b - [ 6.314040760000000, 10.464330100000000, 0.000000000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.496855430000000, 0.496855430000000, 0.003144570000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.003144570000000, 0.003144570000000, 0.496855430000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.246855430000000, 0.246855430000000, 0.753144570000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.753144570000000, 0.753144570000000, 0.246855430000000 ] mass: 22.989769 - symbol: Nd # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 144.242000 - symbol: Nd # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 - symbol: Nd # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 - symbol: Nd # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 144.242000 - symbol: Ga # 9 coordinates: [ 0.742120930000000, 0.013275970000000, 0.488272130000000 ] mass: 69.723000 - symbol: Ga # 10 coordinates: [ 0.154568750000000, 0.597119650000000, 0.985048130000000 ] mass: 69.723000 - symbol: Ga # 11 coordinates: [ 0.756330970000000, 0.488272130000000, 0.013275970000000 ] mass: 69.723000 - symbol: Ga # 12 coordinates: [ 0.264951870000000, 0.986736530000000, 0.095431250000000 ] mass: 69.723000 - symbol: Ga # 13 coordinates: [ 0.507879070000000, 0.236724030000000, 0.761727870000000 ] mass: 69.723000 - symbol: Ga # 14 coordinates: [ 0.652880350000000, 0.095431250000000, 0.986736530000000 ] mass: 69.723000 - symbol: Ga # 15 coordinates: [ 0.488272130000000, 0.756330970000000, 0.742120930000000 ] mass: 69.723000 - symbol: Ga # 16 coordinates: [ 0.985048130000000, 0.263263470000000, 0.154568750000000 ] mass: 69.723000 - symbol: Ga # 17 coordinates: [ 0.095431250000000, 0.652880350000000, 0.264951870000000 ] mass: 69.723000 - symbol: Ga # 18 coordinates: [ 0.597119650000000, 0.154568750000000, 0.263263470000000 ] mass: 69.723000 - symbol: Ga # 19 coordinates: [ 0.761727870000000, 0.493669030000000, 0.507879070000000 ] mass: 69.723000 - symbol: Ga # 20 coordinates: [ 0.263263470000000, 0.985048130000000, 0.597119650000000 ] mass: 69.723000 - symbol: Ga # 21 coordinates: [ 0.236724030000000, 0.507879070000000, 0.493669030000000 ] mass: 69.723000 - symbol: Ga # 22 coordinates: [ 0.013275970000000, 0.742120930000000, 0.756330970000000 ] mass: 69.723000 - symbol: Ga # 23 coordinates: [ 0.493669030000000, 0.761727870000000, 0.236724030000000 ] mass: 69.723000 - symbol: Ga # 24 coordinates: [ 0.986736530000000, 0.264951870000000, 0.652880350000000 ] mass: 69.723000 - symbol: Se # 25 coordinates: [ 0.220602510000000, 0.705658130000000, 0.533025770000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.034826690000000, 0.037861670000000, 0.718810550000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.444018310000000, 0.304099910000000, 0.478140110000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.718810550000000, 0.208501090000000, 0.034826690000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.709286410000000, 0.716974230000000, 0.544341870000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.476258330000000, 0.771859890000000, 0.945900090000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.531189450000000, 0.041498910000000, 0.215173310000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.969737130000000, 0.275273690000000, 0.963739370000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.037861670000000, 0.034826690000000, 0.208501090000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.773741670000000, 0.478140110000000, 0.304099910000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.029397490000000, 0.544341870000000, 0.716974230000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.280262870000000, 0.974726310000000, 0.286260630000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.540713590000000, 0.533025770000000, 0.705658130000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.275273690000000, 0.969737130000000, 0.791249810000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.974726310000000, 0.280262870000000, 0.458750190000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.208501090000000, 0.718810550000000, 0.037861670000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.805981690000000, 0.945900090000000, 0.771859890000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.791249810000000, 0.963739370000000, 0.275273690000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.478140110000000, 0.773741670000000, 0.444018310000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.945900090000000, 0.805981690000000, 0.476258330000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.771859890000000, 0.476258330000000, 0.805981690000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.533025770000000, 0.540713590000000, 0.220602510000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.963739370000000, 0.791249810000000, 0.969737130000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.215173310000000, 0.212138330000000, 0.531189450000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.716974230000000, 0.709286410000000, 0.029397490000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.705658130000000, 0.220602510000000, 0.540713590000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.286260630000000, 0.458750190000000, 0.280262870000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.304099910000000, 0.444018310000000, 0.773741670000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.041498910000000, 0.531189450000000, 0.212138330000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.458750190000000, 0.286260630000000, 0.974726310000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.544341870000000, 0.029397490000000, 0.709286410000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.212138330000000, 0.215173310000000, 0.041498910000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.079188592377728, 0.047781367294596, 0.047739300917555 ] # a* - [ 0.079188592377728, -0.047781367294596, 0.047739300917555 ] # b* - [ 0.079188592377728, 0.047781367294596, -0.047739300917555 ] # c*unit_cell: lattice: - [ 12.628081520000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 20.928660199999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 20.947101880000002 ] # c points: - symbol: Na # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.496855430000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.503144570000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.746855430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.753144570000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.996855430000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.003144570000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.246855430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.253144570000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 9 coordinates: [ 0.750000000000000, 0.250000000000000, 0.996855430000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.250000000000000, 0.250000000000000, 0.003144570000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.246855430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 12 coordinates: [ 0.000000000000000, 0.500000000000000, 0.253144570000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.750000000000000, 0.496855430000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.503144570000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.746855430000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.753144570000000 ] mass: 22.989769 reduced_to: 4 - symbol: Nd # 17 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 18 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 21 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 22 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 24 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 26 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 27 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 28 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 144.242000 reduced_to: 20 - symbol: Nd # 29 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 17 - symbol: Nd # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 18 - symbol: Nd # 31 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 144.242000 reduced_to: 19 - symbol: Nd # 32 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 144.242000 reduced_to: 20 - symbol: Ga # 33 coordinates: [ 0.250774050000000, 0.615196530000000, 0.377698450000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.291083890000000, 0.069808440000000, 0.375844200000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 35 coordinates: [ 0.250774050000000, 0.384803470000000, 0.622301550000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 36 coordinates: [ 0.041083890000000, 0.680191560000000, 0.625844200000000 ] mass: 69.723000 reduced_to: 36 - symbol: Ga # 37 coordinates: [ 0.499225950000000, 0.134803470000000, 0.872301550000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.541083890000000, 0.319808440000000, 0.874155800000000 ] mass: 69.723000 reduced_to: 38 - symbol: Ga # 39 coordinates: [ 0.749225950000000, 0.615196530000000, 0.622301550000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 40 coordinates: [ 0.708916110000000, 0.069808440000000, 0.624155800000000 ] mass: 69.723000 reduced_to: 40 - symbol: Ga # 41 coordinates: [ 0.458916110000000, 0.680191560000000, 0.874155800000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.208916110000000, 0.430191560000000, 0.375844200000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 43 coordinates: [ 0.000774050000000, 0.134803470000000, 0.627698450000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 44 coordinates: [ 0.791083890000000, 0.430191560000000, 0.624155800000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 45 coordinates: [ 0.000774050000000, 0.365196530000000, 0.872301550000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 46 coordinates: [ 0.749225950000000, 0.384803470000000, 0.377698450000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 47 coordinates: [ 0.499225950000000, 0.365196530000000, 0.627698450000000 ] mass: 69.723000 reduced_to: 47 - symbol: Ga # 48 coordinates: [ 0.958916110000000, 0.319808440000000, 0.625844200000000 ] mass: 69.723000 reduced_to: 48 - symbol: Ga # 49 coordinates: [ 0.250774050000000, 0.115196530000000, 0.877698450000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 50 coordinates: [ 0.291083890000000, 0.569808440000000, 0.875844200000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 51 coordinates: [ 0.250774050000000, 0.884803470000000, 0.122301550000000 ] mass: 69.723000 reduced_to: 35 - 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symbol: Ga # 70 coordinates: [ 0.041083890000000, 0.319808440000000, 0.374155800000000 ] mass: 69.723000 reduced_to: 38 - symbol: Ga # 71 coordinates: [ 0.249225950000000, 0.615196530000000, 0.122301550000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 72 coordinates: [ 0.208916110000000, 0.069808440000000, 0.124155800000000 ] mass: 69.723000 reduced_to: 40 - symbol: Ga # 73 coordinates: [ 0.958916110000000, 0.680191560000000, 0.374155800000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 74 coordinates: [ 0.708916110000000, 0.430191560000000, 0.875844200000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 75 coordinates: [ 0.500774050000000, 0.134803470000000, 0.127698450000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 76 coordinates: [ 0.291083890000000, 0.430191560000000, 0.124155800000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 77 coordinates: [ 0.500774050000000, 0.365196530000000, 0.372301550000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 78 coordinates: [ 0.249225950000000, 0.384803470000000, 0.877698450000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 79 coordinates: [ 0.999225950000000, 0.365196530000000, 0.127698450000000 ] mass: 69.723000 reduced_to: 47 - symbol: Ga # 80 coordinates: [ 0.458916110000000, 0.319808440000000, 0.125844200000000 ] mass: 69.723000 reduced_to: 48 - symbol: Ga # 81 coordinates: [ 0.750774050000000, 0.115196530000000, 0.377698450000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 82 coordinates: [ 0.791083890000000, 0.569808440000000, 0.375844200000000 ] mass: 69.723000 reduced_to: 34 - symbol: Ga # 83 coordinates: [ 0.750774050000000, 0.884803470000000, 0.622301550000000 ] mass: 69.723000 reduced_to: 35 - symbol: Ga # 84 coordinates: [ 0.541083890000000, 0.180191560000000, 0.625844200000000 ] mass: 69.723000 reduced_to: 36 - symbol: Ga # 85 coordinates: [ 0.999225950000000, 0.634803470000000, 0.872301550000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 86 coordinates: [ 0.041083890000000, 0.819808440000000, 0.874155800000000 ] mass: 69.723000 reduced_to: 38 - symbol: Ga # 87 coordinates: [ 0.249225950000000, 0.115196530000000, 0.622301550000000 ] mass: 69.723000 reduced_to: 39 - symbol: Ga # 88 coordinates: [ 0.208916110000000, 0.569808440000000, 0.624155800000000 ] mass: 69.723000 reduced_to: 40 - symbol: Ga # 89 coordinates: [ 0.958916110000000, 0.180191560000000, 0.874155800000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 90 coordinates: [ 0.708916110000000, 0.930191560000000, 0.375844200000000 ] mass: 69.723000 reduced_to: 42 - symbol: Ga # 91 coordinates: [ 0.500774050000000, 0.634803470000000, 0.627698450000000 ] mass: 69.723000 reduced_to: 43 - symbol: Ga # 92 coordinates: [ 0.291083890000000, 0.930191560000000, 0.624155800000000 ] mass: 69.723000 reduced_to: 44 - symbol: Ga # 93 coordinates: [ 0.500774050000000, 0.865196530000000, 0.872301550000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 94 coordinates: [ 0.249225950000000, 0.884803470000000, 0.377698450000000 ] mass: 69.723000 reduced_to: 46 - symbol: Ga # 95 coordinates: [ 0.999225950000000, 0.865196530000000, 0.627698450000000 ] mass: 69.723000 reduced_to: 47 - symbol: Ga # 96 coordinates: [ 0.458916110000000, 0.819808440000000, 0.625844200000000 ] mass: 69.723000 reduced_to: 48 - symbol: Se # 97 coordinates: [ 0.619341950000000, 0.376814140000000, 0.463130320000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.878336110000000, 0.376818620000000, 0.536344180000000 ] mass: 78.960000 reduced_to: 98 - symbol: Se # 99 coordinates: [ 0.891120010000000, 0.461079210000000, 0.874059110000000 ] mass: 78.960000 reduced_to: 99 - symbol: Se # 100 coordinates: [ 0.121663890000000, 0.376818620000000, 0.463655820000000 ] mass: 78.960000 reduced_to: 100 - symbol: Se # 101 coordinates: [ 0.630658050000000, 0.626814140000000, 0.713130320000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.858879990000000, 0.711079210000000, 0.624059110000000 ] mass: 78.960000 reduced_to: 102 - symbol: Se # 103 coordinates: [ 0.628336110000000, 0.373181380000000, 0.786344180000000 ] mass: 78.960000 reduced_to: 103 - symbol: Se # 104 coordinates: [ 0.119506530000000, 0.466738250000000, 0.622505410000000 ] mass: 78.960000 reduced_to: 104 - symbol: Se # 105 coordinates: [ 0.121663890000000, 0.623181380000000, 0.536344180000000 ] mass: 78.960000 reduced_to: 105 - 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