# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c982d71-2161-4e61-9e2d-f5be983ece42/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 Sr(LaS2)2 / I-42d (122) / materials id 34141](https://mdr.nims.go.jp/datasets/dda116d5-f113-44d0-ba2d-c8ec9a4befee) ## 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: - [ -4.342139900000000, 4.342139900000000, 4.327429415000000 ] # a - [ 4.342139900000000, -4.342139900000000, 4.327429415000000 ] # b - [ 4.342139900000000, 4.342139900000000, -4.327429415000000 ] # c points: - symbol: La # 1 coordinates: [ 0.004336490000000, 0.625000000000000, 0.879336490000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.875000000000000, 0.995663510000000, 0.620663510000000 ] mass: 138.905470 - symbol: La # 3 coordinates: [ 0.745663510000000, 0.125000000000000, 0.120663510000000 ] mass: 138.905470 - symbol: La # 4 coordinates: [ 0.375000000000000, 0.254336490000000, 0.379336490000000 ] mass: 138.905470 - symbol: S # 5 coordinates: [ 0.118499740000000, 0.367453320000000, 0.095369200000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.773130540000000, 0.522084120000000, 0.404630800000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.632546680000000, 0.727915880000000, 0.751046420000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.477915880000000, 0.882546680000000, 0.251046420000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.272084120000000, 0.023130540000000, 0.904630800000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.976869460000000, 0.881500260000000, 0.248953580000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.631500260000000, 0.226869460000000, 0.748953580000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.117453320000000, 0.368499740000000, 0.595369200000000 ] mass: 32.065000 - symbol: Sr # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 - symbol: Sr # 14 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 87.620000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.115150596598695, 0.115542034785563 ] # a* - [ 0.115150596598695, 0.000000000000000, 0.115542034785563 ] # b* - [ 0.115150596598695, 0.115150596598695, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.684279800000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.684279800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.654858830000000 ] # c points: - symbol: La # 1 coordinates: [ 0.250000000000000, 0.629336490000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.370663510000000, 0.250000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 3 coordinates: [ 0.750000000000000, 0.370663510000000, 0.375000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.129336490000000, 0.250000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 4 - symbol: La # 5 coordinates: [ 0.750000000000000, 0.129336490000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.870663510000000, 0.750000000000000, 0.125000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: La # 7 coordinates: [ 0.250000000000000, 0.870663510000000, 0.875000000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 8 coordinates: [ 0.629336490000000, 0.750000000000000, 0.625000000000000 ] mass: 138.905470 reduced_to: 4 - 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symbol: S # 18 coordinates: [ 0.576792190000000, 0.827838610000000, 0.945291930000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 19 coordinates: [ 0.923207810000000, 0.827838610000000, 0.804708070000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 20 coordinates: [ 0.327838610000000, 0.923207810000000, 0.554708070000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 21 coordinates: [ 0.827838610000000, 0.076792190000000, 0.195291930000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.076792190000000, 0.172161390000000, 0.804708070000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.172161390000000, 0.576792190000000, 0.054708070000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.923207810000000, 0.672161390000000, 0.445291930000000 ] mass: 32.065000 reduced_to: 16 - symbol: Sr # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 26 - symbol: Sr # 27 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 26supercell: lattice: - [ 8.684279800000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.684279800000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.309717660000000 ] # c points: - symbol: La # 1 coordinates: [ 0.250000000000000, 0.629336490000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.250000000000000, 0.629336490000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.370663510000000, 0.250000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 4 coordinates: [ 0.370663510000000, 0.250000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 5 coordinates: [ 0.750000000000000, 0.370663510000000, 0.187500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 6 coordinates: [ 0.750000000000000, 0.370663510000000, 0.687500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 7 coordinates: [ 0.129336490000000, 0.250000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 8 coordinates: [ 0.129336490000000, 0.250000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 9 coordinates: [ 0.750000000000000, 0.129336490000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.750000000000000, 0.129336490000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.870663510000000, 0.750000000000000, 0.062500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 12 coordinates: [ 0.870663510000000, 0.750000000000000, 0.562500000000000 ] mass: 138.905470 reduced_to: 3 - symbol: La # 13 coordinates: [ 0.250000000000000, 0.870663510000000, 0.437500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 14 coordinates: [ 0.250000000000000, 0.870663510000000, 0.937500000000000 ] mass: 138.905470 reduced_to: 5 - symbol: La # 15 coordinates: [ 0.629336490000000, 0.750000000000000, 0.312500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: La # 16 coordinates: [ 0.629336490000000, 0.750000000000000, 0.812500000000000 ] mass: 138.905470 reduced_to: 7 - symbol: S # 17 coordinates: [ 0.672161390000000, 0.423207810000000, 0.347645965000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.672161390000000, 0.423207810000000, 0.847645965000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 19 coordinates: [ 0.076792190000000, 0.327838610000000, 0.222645965000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.076792190000000, 0.327838610000000, 0.722645965000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.423207810000000, 0.327838610000000, 0.152354035000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.423207810000000, 0.327838610000000, 0.652354035000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.827838610000000, 0.423207810000000, 0.027354035000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.827838610000000, 0.423207810000000, 0.527354035000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.327838610000000, 0.576792190000000, 0.347645965000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.327838610000000, 0.576792190000000, 0.847645965000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.576792190000000, 0.672161390000000, 0.152354035000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.576792190000000, 0.672161390000000, 0.652354035000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.672161390000000, 0.076792190000000, 0.277354035000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.672161390000000, 0.076792190000000, 0.777354035000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.423207810000000, 0.172161390000000, 0.472645965000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.423207810000000, 0.172161390000000, 0.972645965000000 ] mass: 32.065000 reduced_to: 31 - 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symbol: S # 42 coordinates: [ 0.827838610000000, 0.076792190000000, 0.597645965000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.076792190000000, 0.172161390000000, 0.402354035000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.076792190000000, 0.172161390000000, 0.902354035000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.172161390000000, 0.576792190000000, 0.027354035000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.172161390000000, 0.576792190000000, 0.527354035000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.923207810000000, 0.672161390000000, 0.222645965000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.923207810000000, 0.672161390000000, 0.722645965000000 ] mass: 32.065000 reduced_to: 31 - symbol: Sr # 49 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 50 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 51 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 52 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 53 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 54 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 87.620000 reduced_to: 49 - symbol: Sr # 55 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 87.620000 reduced_to: 51 - symbol: Sr # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 87.620000 reduced_to: 51born_effective_charge:- # 1 (La) - [ 4.320624350000000, -0.000000000000000, 0.435053660000000 ] - [ -0.000000000000000, 3.935416530000000, 0.000000000000000 ] - [ 0.309177610000000, -0.000000000000000, 3.998565650000000 ]- # 2 (La) - [ 3.935416530000000, 0.000000000000000, 0.000000000000000 ] - 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