# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ab217f63-d5c6-4ac7-8f09-a144262b5447/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 NaErF4 / I4_1/amd (141) / materials id 674459](https://mdr.nims.go.jp/datasets/cc368f83-2ff0-4706-be47-793eeff80b41) ## 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: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.684604145000000, 2.684604145000000, 5.269621505000000 ] # a - [ 2.684604145000000, -2.684604145000000, 5.269621505000000 ] # b - [ 2.684604145000000, 2.684604145000000, -5.269621505000000 ] # 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: Er # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 - symbol: Er # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 167.259000 - symbol: F # 5 coordinates: [ 0.604333100000000, 0.625000000000000, 0.479333100000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.145666900000000, 0.125000000000000, 0.520666900000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.875000000000000, 0.854333100000000, 0.479333100000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.875000000000000, 0.395666900000000, 0.020666900000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.604333100000000, 0.125000000000000, 0.979333100000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.375000000000000, 0.395666900000000, 0.520666900000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.375000000000000, 0.854333100000000, 0.979333100000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.145666900000000, 0.625000000000000, 0.020666900000000 ] mass: 18.998403 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.186247198094824, 0.094883474937542 ] # a* - [ 0.186247198094824, 0.000000000000000, 0.094883474937542 ] # b* - [ 0.186247198094824, 0.186247198094824, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.369208290000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.369208290000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.539243010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Er # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: Er # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 5 - symbol: Er # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 6 - symbol: F # 9 coordinates: [ 0.750000000000000, 0.729333100000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.250000000000000, 0.270666900000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.229333100000000, 0.250000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.770666900000000, 0.250000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 13 coordinates: [ 0.250000000000000, 0.729333100000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.770666900000000, 0.750000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 15 coordinates: [ 0.229333100000000, 0.750000000000000, 0.625000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 16 coordinates: [ 0.750000000000000, 0.270666900000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 16 - symbol: F # 17 coordinates: [ 0.250000000000000, 0.229333100000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 18 coordinates: [ 0.750000000000000, 0.770666900000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 19 coordinates: [ 0.729333100000000, 0.750000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 20 coordinates: [ 0.270666900000000, 0.750000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 12 - symbol: F # 21 coordinates: [ 0.750000000000000, 0.229333100000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 22 coordinates: [ 0.270666900000000, 0.250000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 14 - symbol: F # 23 coordinates: [ 0.729333100000000, 0.250000000000000, 0.125000000000000 ] mass: 18.998403 reduced_to: 15 - symbol: F # 24 coordinates: [ 0.250000000000000, 0.770666900000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 16supercell: lattice: - [ 10.738416580000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.738416580000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.539243010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 11 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 12 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Er # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 17 - symbol: Er # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 31 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: Er # 32 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 167.259000 reduced_to: 21 - symbol: F # 33 coordinates: [ 0.375000000000000, 0.364666550000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.875000000000000, 0.364666550000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.375000000000000, 0.864666550000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.875000000000000, 0.864666550000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.125000000000000, 0.135333450000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.625000000000000, 0.135333450000000, 0.875000000000000 ] mass: 18.998403 reduced_to: 37 - 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symbol: F # 93 coordinates: [ 0.125000000000000, 0.385333450000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 94 coordinates: [ 0.625000000000000, 0.385333450000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 95 coordinates: [ 0.125000000000000, 0.885333450000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 61 - symbol: F # 96 coordinates: [ 0.625000000000000, 0.885333450000000, 0.375000000000000 ] mass: 18.998403 reduced_to: 61born_effective_charge:- # 1 (Na) - [ 1.131704730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.131704730000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.024164220000000 ]- # 2 (Na) - [ 1.131704730000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.131704730000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.024164220000000 ]- # 3 (Er) - [ 3.463156750000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.463156750000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.907006700000000 ]- # 4 (Er) - [ 3.463156750000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.463156750000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 3.907006700000000 ]- # 5 (F) - [ -1.232864560000000, -0.000000000000000, 0.460870670000000 ] - [ -0.000000000000000, -1.064566180000000, 0.000000000000000 ] - [ 0.437223610000000, -0.000000000000000, -1.232792730000000 ]- # 6 (F) - [ -1.232864560000000, -0.000000000000000, -0.460870670000000 ] - [ -0.000000000000000, -1.064566180000000, -0.000000000000000 ] - [ -0.437223610000000, 0.000000000000000, -1.232792730000000 ]- # 7 (F) - [ -1.064566180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.232864560000000, -0.460870670000000 ] - [ -0.000000000000000, -0.437223610000000, -1.232792730000000 ]- # 8 (F) - [ -1.064566180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.232864560000000, -0.460870670000000 ] - [ -0.000000000000000, -0.437223610000000, -1.232792730000000 ]- # 9 (F) - [ -1.232864560000000, -0.000000000000000, -0.460870670000000 ] - [ -0.000000000000000, -1.064566180000000, -0.000000000000000 ] - [ -0.437223610000000, 0.000000000000000, -1.232792730000000 ]- # 10 (F) - [ -1.064566180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.232864560000000, 0.460870670000000 ] - [ 0.000000000000000, 0.437223610000000, -1.232792730000000 ]- # 11 (F) - [ -1.064566180000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.232864560000000, 0.460870670000000 ] - [ 0.000000000000000, 0.437223610000000, -1.232792730000000 ]- # 12 (F) - [ -1.232864560000000, -0.000000000000000, 0.460870670000000 ] - [ -0.000000000000000, -1.064566180000000, 0.000000000000000 ] - [ 0.437223610000000, -0.000000000000000, -1.232792730000000 ]dielectric_constant: - [ 2.254491170000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.254491170000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.333840360000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0337328900000000, 0.0000000000000000, -0.0000616500000000 ] - [ 0.0017817500000000, 0.0000000000000000, 0.0000010200000000 ] - [ -0.0009632400000000, 0.0000000000000000, 0.0000003400000000 ] - [ 0.0007416700000000, 0.0000000000000000, -0.0000002400000000 ] - [ 0.0013410100000000, 0.0000000000000000, -0.0020338400000000 ] - [ 0.0013382800000000, 0.0000000000000000, 0.0020181700000000 ] - [ 0.0000603300000000, 0.0000000000000000, -0.0002947500000000 ] - [ 0.0000600000000000, 0.0000000000000000, 0.0002955300000000 ] - [ 0.0000629300000000, 0.0001975800000000, 0.0001088400000000 ] - [ 0.0000620200000000, -0.0001982500000000, -0.0001085000000000 ] - [ 0.0000629300000000, -0.0001975800000000, 0.0001088400000000 ] - [ 0.0000620200000000, 0.0001982500000000, -0.0001085000000000 ] - [ -0.0018196300000000, -0.0000025800000000, -0.0000030900000000 ] - 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