# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/2915618b-4c52-45d4-aae8-bc914a874787/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 Ba(LaS2)2 / I-42d (122) / materials id 33615](https://mdr.nims.go.jp/datasets/088dacc6-1c83-494d-9320-00d893c2f567) ## 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: "I-42d" number: 122 Hall_symbol: "I -4 2bw"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, 2 ]primitive_cell: lattice: - [ -4.419619415000000, 4.419619415000000, 4.399482710000000 ] # a - [ 4.419619415000000, -4.419619415000000, 4.399482710000000 ] # b - [ 4.419619415000000, 4.419619415000000, -4.399482710000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: La # 3 coordinates: [ 0.002099730000000, 0.625000000000000, 0.877099730000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.875000000000000, 0.997900270000000, 0.622900270000000 ] mass: 138.905470 - symbol: La # 5 coordinates: [ 0.747900270000000, 0.125000000000000, 0.122900270000000 ] mass: 138.905470 - symbol: La # 6 coordinates: [ 0.375000000000000, 0.252099730000000, 0.377099730000000 ] mass: 138.905470 - symbol: S # 7 coordinates: [ 0.978235070000000, 0.890442750000000, 0.246280840000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.644161910000000, 0.731954230000000, 0.753719160000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.771764930000000, 0.518045770000000, 0.412207680000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.481954230000000, 0.894161910000000, 0.253719160000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.640442750000000, 0.228235070000000, 0.746280840000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.109557250000000, 0.355838090000000, 0.087792320000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.268045770000000, 0.021764930000000, 0.912207680000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.105838090000000, 0.359557250000000, 0.587792320000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.113131913192123, 0.113649724969598 ] # a* - [ 0.113131913192123, 0.000000000000000, 0.113649724969598 ] # b* - [ 0.113131913192123, 0.113131913192123, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.839238829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.839238829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.798965420000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: La # 5 coordinates: [ 0.750000000000000, 0.127099730000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.372900270000000, 0.250000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 7 coordinates: [ 0.750000000000000, 0.372900270000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.627099730000000, 0.750000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: La # 9 coordinates: [ 0.250000000000000, 0.627099730000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 10 coordinates: [ 0.872900270000000, 0.750000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 6 - symbol: La # 11 coordinates: [ 0.250000000000000, 0.872900270000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 12 coordinates: [ 0.127099730000000, 0.250000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.579244260000000, 0.667036580000000, 0.311198490000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.920755740000000, 0.832963420000000, 0.811198490000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.579244260000000, 0.832963420000000, 0.938801510000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.332963420000000, 0.920755740000000, 0.561198490000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.667036580000000, 0.079244260000000, 0.561198490000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.667036580000000, 0.420755740000000, 0.688801510000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.832963420000000, 0.079244260000000, 0.188801510000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.420755740000000, 0.167036580000000, 0.938801510000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.079244260000000, 0.167036580000000, 0.811198490000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.420755740000000, 0.332963420000000, 0.311198490000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.079244260000000, 0.332963420000000, 0.438801510000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.832963420000000, 0.420755740000000, 0.061198490000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.167036580000000, 0.579244260000000, 0.061198490000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.167036580000000, 0.920755740000000, 0.188801510000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.332963420000000, 0.579244260000000, 0.688801510000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.920755740000000, 0.667036580000000, 0.438801510000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.839238829999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.839238829999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.597930840000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: La # 9 coordinates: [ 0.750000000000000, 0.127099730000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 10 coordinates: [ 0.750000000000000, 0.127099730000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 11 coordinates: [ 0.372900270000000, 0.250000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 12 coordinates: [ 0.372900270000000, 0.250000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 13 coordinates: [ 0.750000000000000, 0.372900270000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 14 coordinates: [ 0.750000000000000, 0.372900270000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 15 coordinates: [ 0.627099730000000, 0.750000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 16 coordinates: [ 0.627099730000000, 0.750000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 17 coordinates: [ 0.250000000000000, 0.627099730000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 18 coordinates: [ 0.250000000000000, 0.627099730000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 9 - symbol: La # 19 coordinates: [ 0.872900270000000, 0.750000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 20 coordinates: [ 0.872900270000000, 0.750000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 11 - symbol: La # 21 coordinates: [ 0.250000000000000, 0.872900270000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 22 coordinates: [ 0.250000000000000, 0.872900270000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 13 - symbol: La # 23 coordinates: [ 0.127099730000000, 0.250000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: La # 24 coordinates: [ 0.127099730000000, 0.250000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 15 - symbol: S # 25 coordinates: [ 0.579244260000000, 0.667036580000000, 0.155599245000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.579244260000000, 0.667036580000000, 0.655599245000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.920755740000000, 0.832963420000000, 0.405599245000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.920755740000000, 0.832963420000000, 0.905599245000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.579244260000000, 0.832963420000000, 0.469400755000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.579244260000000, 0.832963420000000, 0.969400755000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.332963420000000, 0.920755740000000, 0.280599245000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.332963420000000, 0.920755740000000, 0.780599245000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.667036580000000, 0.079244260000000, 0.280599245000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.667036580000000, 0.079244260000000, 0.780599245000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.667036580000000, 0.420755740000000, 0.344400755000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.667036580000000, 0.420755740000000, 0.844400755000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.832963420000000, 0.079244260000000, 0.094400755000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.832963420000000, 0.079244260000000, 0.594400755000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.420755740000000, 0.167036580000000, 0.469400755000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.420755740000000, 0.167036580000000, 0.969400755000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.079244260000000, 0.167036580000000, 0.405599245000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.079244260000000, 0.167036580000000, 0.905599245000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.420755740000000, 0.332963420000000, 0.155599245000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.420755740000000, 0.332963420000000, 0.655599245000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.079244260000000, 0.332963420000000, 0.219400755000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.079244260000000, 0.332963420000000, 0.719400755000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.832963420000000, 0.420755740000000, 0.030599245000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.832963420000000, 0.420755740000000, 0.530599245000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.167036580000000, 0.579244260000000, 0.030599245000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.167036580000000, 0.579244260000000, 0.530599245000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.167036580000000, 0.920755740000000, 0.094400755000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.167036580000000, 0.920755740000000, 0.594400755000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.332963420000000, 0.579244260000000, 0.344400755000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.332963420000000, 0.579244260000000, 0.844400755000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.920755740000000, 0.667036580000000, 0.219400755000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.920755740000000, 0.667036580000000, 0.719400755000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Ba) - [ 2.623306370000000, 0.125551850000000, -0.000000000000000 ] - [ -0.125551850000000, 2.623306370000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.884122710000000 ]- # 2 (Ba) - [ 2.623306370000000, -0.125551850000000, -0.000000000000000 ] - 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