# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3d7e656f-eb70-4a13-8c76-ddc19e26f50d/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(PrS2)2 / I-42d (122) / materials id 36223](https://mdr.nims.go.jp/datasets/76184d51-787c-407a-b097-b7cd632e9757) ## 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: - [ -4.381223800000000, 4.381223800000000, 4.380580955000000 ] # a - [ 4.381223800000000, -4.381223800000000, 4.380580955000000 ] # b - [ 4.381223800000000, 4.381223800000000, -4.380580955000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 - symbol: Pr # 3 coordinates: [ 0.500588860000000, 0.125000000000000, 0.875588860000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.375000000000000, 0.499411140000000, 0.624411140000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.249411140000000, 0.625000000000000, 0.124411140000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.875000000000000, 0.750588860000000, 0.375588860000000 ] mass: 140.907650 - symbol: S # 7 coordinates: [ 0.477977860000000, 0.391279750000000, 0.246437210000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.272022140000000, 0.018459350000000, 0.413301890000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.981540650000000, 0.394842540000000, 0.253562790000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.141279750000000, 0.727977860000000, 0.746437210000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.144842540000000, 0.231540650000000, 0.753562790000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.608720250000000, 0.855157460000000, 0.086698110000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.768459350000000, 0.522022140000000, 0.913301890000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.605157460000000, 0.858720250000000, 0.586698110000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.114123364343999, 0.114140111810809 ] # a* - [ 0.114123364343999, 0.000000000000000, 0.114140111810809 ] # b* - [ 0.114123364343999, 0.114123364343999, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.762447600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.762447600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.761161910000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Pr # 5 coordinates: [ 0.250000000000000, 0.625588860000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.874411140000000, 0.750000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 7 coordinates: [ 0.250000000000000, 0.874411140000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.125588860000000, 0.250000000000000, 0.625000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: Pr # 9 coordinates: [ 0.750000000000000, 0.125588860000000, 0.375000000000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 10 coordinates: [ 0.374411140000000, 0.250000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 6 - symbol: Pr # 11 coordinates: [ 0.750000000000000, 0.374411140000000, 0.875000000000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 12 coordinates: [ 0.625588860000000, 0.750000000000000, 0.125000000000000 ] mass: 140.907650 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.079869550000000, 0.166567660000000, 0.311410200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.079869550000000, 0.333432340000000, 0.938589800000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.833432340000000, 0.420130450000000, 0.561410200000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.166567660000000, 0.579869550000000, 0.561410200000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.420130450000000, 0.333432340000000, 0.811410200000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.166567660000000, 0.920130450000000, 0.688589800000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.333432340000000, 0.579869550000000, 0.188589800000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.920130450000000, 0.666567660000000, 0.938589800000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.579869550000000, 0.666567660000000, 0.811410200000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.579869550000000, 0.833432340000000, 0.438589800000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.333432340000000, 0.920130450000000, 0.061410200000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.666567660000000, 0.079869550000000, 0.061410200000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.920130450000000, 0.833432340000000, 0.311410200000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.666567660000000, 0.420130450000000, 0.188589800000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.833432340000000, 0.079869550000000, 0.688589800000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.420130450000000, 0.166567660000000, 0.438589800000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.762447600000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.762447600000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 17.522323820000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Pr # 9 coordinates: [ 0.250000000000000, 0.625588860000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.250000000000000, 0.625588860000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.874411140000000, 0.750000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.874411140000000, 0.750000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 13 coordinates: [ 0.250000000000000, 0.874411140000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 14 coordinates: [ 0.250000000000000, 0.874411140000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 15 coordinates: [ 0.125588860000000, 0.250000000000000, 0.312500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 16 coordinates: [ 0.125588860000000, 0.250000000000000, 0.812500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 17 coordinates: [ 0.750000000000000, 0.125588860000000, 0.187500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 18 coordinates: [ 0.750000000000000, 0.125588860000000, 0.687500000000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 19 coordinates: [ 0.374411140000000, 0.250000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 20 coordinates: [ 0.374411140000000, 0.250000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 21 coordinates: [ 0.750000000000000, 0.374411140000000, 0.437500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 22 coordinates: [ 0.750000000000000, 0.374411140000000, 0.937500000000000 ] mass: 140.907650 reduced_to: 13 - symbol: Pr # 23 coordinates: [ 0.625588860000000, 0.750000000000000, 0.062500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: Pr # 24 coordinates: [ 0.625588860000000, 0.750000000000000, 0.562500000000000 ] mass: 140.907650 reduced_to: 15 - symbol: S # 25 coordinates: [ 0.079869550000000, 0.166567660000000, 0.155705100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.079869550000000, 0.166567660000000, 0.655705100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.079869550000000, 0.333432340000000, 0.469294900000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.079869550000000, 0.333432340000000, 0.969294900000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.833432340000000, 0.420130450000000, 0.280705100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.833432340000000, 0.420130450000000, 0.780705100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.166567660000000, 0.579869550000000, 0.280705100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.166567660000000, 0.579869550000000, 0.780705100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.420130450000000, 0.333432340000000, 0.405705100000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.420130450000000, 0.333432340000000, 0.905705100000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.166567660000000, 0.920130450000000, 0.344294900000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.166567660000000, 0.920130450000000, 0.844294900000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.333432340000000, 0.579869550000000, 0.094294900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.333432340000000, 0.579869550000000, 0.594294900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.920130450000000, 0.666567660000000, 0.469294900000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.920130450000000, 0.666567660000000, 0.969294900000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.579869550000000, 0.666567660000000, 0.405705100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.579869550000000, 0.666567660000000, 0.905705100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.579869550000000, 0.833432340000000, 0.219294900000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.579869550000000, 0.833432340000000, 0.719294900000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.333432340000000, 0.920130450000000, 0.030705100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.333432340000000, 0.920130450000000, 0.530705100000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.666567660000000, 0.079869550000000, 0.030705100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.666567660000000, 0.079869550000000, 0.530705100000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.920130450000000, 0.833432340000000, 0.155705100000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.920130450000000, 0.833432340000000, 0.655705100000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.666567660000000, 0.420130450000000, 0.094294900000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.666567660000000, 0.420130450000000, 0.594294900000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.833432340000000, 0.079869550000000, 0.344294900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.833432340000000, 0.079869550000000, 0.844294900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.420130450000000, 0.166567660000000, 0.219294900000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.420130450000000, 0.166567660000000, 0.719294900000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Ba) - [ 2.645487930000000, 0.129393580000000, -0.000000000000000 ] - [ -0.129393580000000, 2.645487930000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.997709780000000 ]- # 2 (Ba) - [ 2.645487930000000, -0.129393580000000, -0.000000000000000 ] - [ 0.129393580000000, 2.645487930000000, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.997709780000000 ]- # 3 (Pr) - [ 4.331660450000000, 0.000000000000000, 0.584455210000000 ] - [ -0.000000000000000, 3.907240930000000, -0.000000000000000 ] - [ 0.470156100000000, 0.000000000000000, 3.981593930000000 ]- # 4 (Pr) - [ 3.907240930000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.331660450000000, -0.584455210000000 ] - [ 0.000000000000000, -0.470156100000000, 3.981593930000000 ]- # 5 (Pr) - [ 4.331660450000000, 0.000000000000000, -0.584455210000000 ] - [ -0.000000000000000, 3.907240930000000, 0.000000000000000 ] - [ -0.470156100000000, -0.000000000000000, 3.981593930000000 ]- # 6 (Pr) - [ 3.907240930000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.331660450000000, 0.584455210000000 ] - [ -0.000000000000000, 0.470156100000000, 3.981593930000000 ]- # 7 (S) - [ -3.037583350000000, 0.120359050000000, 0.201369990000000 ] - [ 0.170380020000000, -2.404611310000000, -0.141080820000000 ] - [ 0.266656650000000, -0.084753130000000, -2.740224410000000 ]- # 8 (S) - [ -3.037583350000000, -0.120359050000000, -0.201369990000000 ] - [ -0.170380020000000, -2.404611310000000, -0.141080820000000 ] - [ -0.266656650000000, -0.084753130000000, -2.740224410000000 ]- # 9 (S) - [ -2.404611310000000, 0.170380020000000, 0.141080820000000 ] - [ 0.120359050000000, -3.037583350000000, -0.201369990000000 ] - [ 0.084753130000000, -0.266656650000000, -2.740224410000000 ]- # 10 (S) - [ -2.404611310000000, 0.170380020000000, -0.141080820000000 ] - [ 0.120359050000000, -3.037583350000000, 0.201369990000000 ] - [ -0.084753130000000, 0.266656650000000, -2.740224410000000 ]- # 11 (S) - [ -3.037583350000000, 0.120359050000000, -0.201369990000000 ] - [ 0.170380020000000, -2.404611310000000, 0.141080820000000 ] - [ -0.266656650000000, 0.084753130000000, -2.740224410000000 ]- # 12 (S) - [ -2.404611310000000, -0.170380020000000, 0.141080820000000 ] - [ -0.120359050000000, -3.037583350000000, 0.201369990000000 ] - [ 0.084753130000000, 0.266656650000000, -2.740224410000000 ]- # 13 (S) - [ -2.404611310000000, -0.170380020000000, -0.141080820000000 ] - [ -0.120359050000000, -3.037583350000000, -0.201369990000000 ] - [ -0.084753130000000, -0.266656650000000, -2.740224410000000 ]- # 14 (S) - [ -3.037583350000000, -0.120359050000000, 0.201369990000000 ] - [ -0.170380020000000, -2.404611310000000, 0.141080820000000 ] - [ 0.266656650000000, 0.084753130000000, -2.740224410000000 ]dielectric_constant: - [ 8.573672009999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.573672009999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.925051670000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0721621400000000, 0.0000031900000000, -0.0000996500000000 ] - [ -0.0001162200000000, 0.0000001600000000, 0.0000008700000000 ] - [ -0.0010238800000000, 0.0001920100000000, -0.0000048000000000 ] - [ -0.0002356700000000, -0.0000233700000000, 0.0000001100000000 ] - 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