# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4e2dc28-15cc-4eec-82e9-3837029cff37/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 Pr3SiCuS7 / P6_3 (173) / materials id 555893](https://mdr.nims.go.jp/datasets/c612c7b1-1f3a-4301-aad2-54d1a0fbbd6f) ## 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: "P6_3" number: 173 Hall_symbol: "P 6c"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.122300830000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.061150400000000, 8.766169680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.718155180000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.768069400000000, 0.125379760000000, 0.732737900000000 ] mass: 140.907650 - symbol: Pr # 2 coordinates: [ 0.642689640000000, 0.768069400000000, 0.232737900000000 ] mass: 140.907650 - symbol: Pr # 3 coordinates: [ 0.357310360000000, 0.231930600000000, 0.732737900000000 ] mass: 140.907650 - symbol: Pr # 4 coordinates: [ 0.125379760000000, 0.357310360000000, 0.232737900000000 ] mass: 140.907650 - symbol: Pr # 5 coordinates: [ 0.874620240000000, 0.642689640000000, 0.732737900000000 ] mass: 140.907650 - symbol: Pr # 6 coordinates: [ 0.231930600000000, 0.874620240000000, 0.232737900000000 ] mass: 140.907650 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211822030000000 ] mass: 63.546000 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711822030000000 ] mass: 63.546000 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816666500000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.316666500000000 ] mass: 28.085500 - symbol: S # 11 coordinates: [ 0.587051490000000, 0.476184330000000, 0.459374090000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.523815670000000, 0.110867160000000, 0.459374090000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.448748160000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.836212400000000, 0.087515560000000, 0.221233090000000 ] mass: 32.065000 - symbol: S # 15 coordinates: [ 0.889132840000000, 0.412948510000000, 0.459374090000000 ] mass: 32.065000 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.948748160000000 ] mass: 32.065000 - symbol: S # 17 coordinates: [ 0.476184330000000, 0.889132840000000, 0.959374090000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.163787600000000, 0.912484440000000, 0.721233090000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.251303160000000, 0.163787600000000, 0.221233090000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.110867160000000, 0.587051490000000, 0.959374090000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.912484440000000, 0.748696840000000, 0.221233090000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.412948510000000, 0.523815670000000, 0.959374090000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.087515560000000, 0.251303160000000, 0.721233090000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.748696840000000, 0.836212400000000, 0.721233090000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.098791768584569, 0.057037453909801, 0.000000000000000 ] # a* - [ 0.000000000225393, 0.114074908157693, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.174881577802861 ] # c*unit_cell: lattice: - [ 10.122300830000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.061150400000000, 8.766169680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.718155180000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.768069400000000, 0.125379760000000, 0.732737900000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.642689640000000, 0.768069400000000, 0.232737900000000 ] mass: 140.907650 reduced_to: 2 - symbol: Pr # 3 coordinates: [ 0.357310360000000, 0.231930600000000, 0.732737900000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.125379760000000, 0.357310360000000, 0.232737900000000 ] mass: 140.907650 reduced_to: 4 - symbol: Pr # 5 coordinates: [ 0.874620240000000, 0.642689640000000, 0.732737900000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.231930600000000, 0.874620240000000, 0.232737900000000 ] mass: 140.907650 reduced_to: 6 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.211822030000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711822030000000 ] mass: 63.546000 reduced_to: 8 - symbol: Si # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.816666500000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.666666670000000, 0.333333330000000, 0.316666500000000 ] mass: 28.085500 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.587051490000000, 0.476184330000000, 0.459374090000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.523815670000000, 0.110867160000000, 0.459374090000000 ] mass: 32.065000 reduced_to: 12 - symbol: S # 13 coordinates: [ 0.333333330000000, 0.666666670000000, 0.448748160000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.836212400000000, 0.087515560000000, 0.221233090000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.889132840000000, 0.412948510000000, 0.459374090000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.666666670000000, 0.333333330000000, 0.948748160000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.476184330000000, 0.889132840000000, 0.959374090000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.163787600000000, 0.912484440000000, 0.721233090000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.251303160000000, 0.163787600000000, 0.221233090000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.110867160000000, 0.587051490000000, 0.959374090000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.912484440000000, 0.748696840000000, 0.221233090000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.412948510000000, 0.523815670000000, 0.959374090000000 ] mass: 32.065000 reduced_to: 22 - symbol: S # 23 coordinates: [ 0.087515560000000, 0.251303160000000, 0.721233090000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.748696840000000, 0.836212400000000, 0.721233090000000 ] mass: 32.065000 reduced_to: 24supercell: lattice: - [ 10.122300830000000, -0.000000020000000, 0.000000000000000 ] # a - [ -5.061150400000000, 8.766169680000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.436310360000000 ] # c points: - symbol: Pr # 1 coordinates: [ 0.768069400000000, 0.125379760000000, 0.366368950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 2 coordinates: [ 0.768069400000000, 0.125379760000000, 0.866368950000000 ] mass: 140.907650 reduced_to: 1 - symbol: Pr # 3 coordinates: [ 0.642689640000000, 0.768069400000000, 0.116368950000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 4 coordinates: [ 0.642689640000000, 0.768069400000000, 0.616368950000000 ] mass: 140.907650 reduced_to: 3 - symbol: Pr # 5 coordinates: [ 0.357310360000000, 0.231930600000000, 0.366368950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 6 coordinates: [ 0.357310360000000, 0.231930600000000, 0.866368950000000 ] mass: 140.907650 reduced_to: 5 - symbol: Pr # 7 coordinates: [ 0.125379760000000, 0.357310360000000, 0.116368950000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 8 coordinates: [ 0.125379760000000, 0.357310360000000, 0.616368950000000 ] mass: 140.907650 reduced_to: 7 - symbol: Pr # 9 coordinates: [ 0.874620240000000, 0.642689640000000, 0.366368950000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 10 coordinates: [ 0.874620240000000, 0.642689640000000, 0.866368950000000 ] mass: 140.907650 reduced_to: 9 - symbol: Pr # 11 coordinates: [ 0.231930600000000, 0.874620240000000, 0.116368950000000 ] mass: 140.907650 reduced_to: 11 - symbol: Pr # 12 coordinates: [ 0.231930600000000, 0.874620240000000, 0.616368950000000 ] mass: 140.907650 reduced_to: 11 - symbol: Cu # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.105911015000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.605911015000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.000000000000000, 0.000000000000000, 0.355911015000000 ] mass: 63.546000 reduced_to: 15 - symbol: Cu # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.855911015000000 ] mass: 63.546000 reduced_to: 15 - symbol: Si # 17 coordinates: [ 0.333333330000000, 0.666666670000000, 0.408333250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.333333330000000, 0.666666670000000, 0.908333250000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.666666670000000, 0.333333330000000, 0.158333250000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.666666670000000, 0.333333330000000, 0.658333250000000 ] mass: 28.085500 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.587051490000000, 0.476184330000000, 0.229687045000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 22 coordinates: [ 0.587051490000000, 0.476184330000000, 0.729687045000000 ] mass: 32.065000 reduced_to: 21 - symbol: S # 23 coordinates: [ 0.523815670000000, 0.110867160000000, 0.229687045000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 24 coordinates: [ 0.523815670000000, 0.110867160000000, 0.729687045000000 ] mass: 32.065000 reduced_to: 23 - symbol: S # 25 coordinates: [ 0.333333330000000, 0.666666670000000, 0.224374080000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.333333330000000, 0.666666670000000, 0.724374080000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.836212400000000, 0.087515560000000, 0.110616545000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.836212400000000, 0.087515560000000, 0.610616545000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.889132840000000, 0.412948510000000, 0.229687045000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.889132840000000, 0.412948510000000, 0.729687045000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.666666670000000, 0.333333330000000, 0.474374080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.666666670000000, 0.333333330000000, 0.974374080000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.476184330000000, 0.889132840000000, 0.479687045000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.476184330000000, 0.889132840000000, 0.979687045000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.163787600000000, 0.912484440000000, 0.360616545000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.163787600000000, 0.912484440000000, 0.860616545000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.251303160000000, 0.163787600000000, 0.110616545000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.251303160000000, 0.163787600000000, 0.610616545000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.110867160000000, 0.587051490000000, 0.479687045000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.110867160000000, 0.587051490000000, 0.979687045000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.912484440000000, 0.748696840000000, 0.110616545000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.912484440000000, 0.748696840000000, 0.610616545000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 43 coordinates: [ 0.412948510000000, 0.523815670000000, 0.479687045000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.412948510000000, 0.523815670000000, 0.979687045000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.087515560000000, 0.251303160000000, 0.360616545000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.087515560000000, 0.251303160000000, 0.860616545000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 47 coordinates: [ 0.748696840000000, 0.836212400000000, 0.360616545000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.748696840000000, 0.836212400000000, 0.860616545000000 ] mass: 32.065000 reduced_to: 47born_effective_charge:- # 1 (Pr) - [ 4.785927680000000, -0.677164470000000, 0.301288810000000 ] - [ -0.575604740000000, 3.641641260000000, -0.562601430000000 ] - [ 0.014846800000000, -0.238155910000000, 3.708320530000000 ]- # 2 (Pr) - [ 4.470177845457178, 0.757902993037934, 0.637871536014221 ] - [ 0.859462720751869, 3.957391094542823, -0.020376951727671 ] - [ 0.213672467965732, -0.106220249080197, 3.708320530000000 ]- # 3 (Pr) - [ 4.470177845457178, 0.757902993037934, -0.637871536014221 ] - [ 0.859462720751869, 3.957391094542823, 0.020376951727671 ] - [ -0.213672467965732, 0.106220249080197, 3.708320530000000 ]- # 4 (Pr) - [ 3.385247884583148, -0.233078116308741, -0.336582726014221 ] - [ -0.131518387705993, 5.042321055416853, -0.542224478272329 ] - [ -0.198825667965732, -0.131935660919803, 3.708320530000000 ]- # 5 (Pr) - [ 3.385247884583148, -0.233078116308741, 0.336582726014221 ] - [ -0.131518387705993, 5.042321055416853, 0.542224478272329 ] - [ 0.198825667965732, 0.131935660919803, 3.708320530000000 ]- # 6 (Pr) - [ 4.785927680000000, -0.677164470000000, -0.301288810000000 ] - [ -0.575604740000000, 3.641641260000000, 0.562601430000000 ] - [ -0.014846800000000, 0.238155910000000, 3.708320530000000 ]- # 7 (Cu) - [ 0.080298430000000, -0.015181540000000, 0.000000000000000 ] - [ 0.015181540000000, 0.080298430000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.458365080000000 ]- # 8 (Cu) - [ 0.080298430015734, -0.015181540013332, 0.000000000000000 ] - [ 0.015181539986668, 0.080298429984266, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.458365080000000 ]- # 9 (Si) - [ 2.716941560000000, 0.259070430000000, 0.000000000000000 ] - [ -0.259070430000000, 2.716941560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.357994040000000 ]- # 10 (Si) - [ 2.716941559731495, 0.259070430227500, 0.000000000000000 ] - [ -0.259070429772500, 2.716941560268505, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.357994040000000 ]- # 11 (S) - [ -2.113884720000000, 0.033226840000000, 0.242097450000000 ] - [ 0.166091230000000, -2.711315390000000, 0.149453860000000 ] - [ 0.098933470000000, 0.181810600000000, -1.589976070000000 ]- # 12 (S) - [ -2.475650466404506, -0.374956781373897, -0.250479564493696 ] - [ -0.242092390962734, -2.349549643595494, 0.134935611702386 ] - [ -0.206919333183731, -0.005226401590522, -1.589976070000000 ]- # 13 (S) - [ -1.838298260000000, -0.054713310000000, 0.000000000000000 ] - [ 0.054713320000000, -1.838298260000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.549061120000000 ]- # 14 (S) - [ -1.588313980000000, -0.356031090000000, -0.067277930000000 ] - [ -0.464338160000000, -2.653349340000000, -0.006316920000000 ] - [ -0.062162390000000, 0.111007810000000, -2.540777130000000 ]- # 15 (S) - [ -2.648264978542738, 0.142433356243262, 0.008382114493696 ] - [ 0.275297745799104, -2.176935131457262, -0.284389471702386 ] - [ 0.107985863183731, -0.176584198409478, -1.589976070000000 ]- # 16 (S) - [ -1.838298255613167, -0.054713317548046, 0.000000000000000 ] - [ 0.054713312451954, -1.838298264386833, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.549061120000000 ]- # 17 (S) - [ -2.475650466404506, -0.374956781373897, 0.250479564493696 ] - [ -0.242092390962734, -2.349549643595494, -0.134935611702386 ] - [ 0.206919333183731, 0.005226401590522, -1.589976070000000 ]- # 18 (S) - [ -1.588313980000000, -0.356031090000000, 0.067277930000000 ] - [ -0.464338160000000, -2.653349340000000, 0.006316920000000 ] - [ 0.062162390000000, -0.111007810000000, -2.540777130000000 ]- # 19 (S) - [ -2.031860194495086, 0.720419687328846, 0.028168351817711 ] - [ 0.612112615504626, -2.209803125504914, 0.061422856449569 ] - [ 0.127216778393253, -0.001669696085749, -2.540777130000000 ]- # 20 (S) - [ -2.648264978542738, 0.142433356243262, -0.008382114493696 ] - [ 0.275297745799104, -2.176935131457262, 0.284389471702386 ] - [ -0.107985863183731, 0.176584198409478, -1.589976070000000 ]- # 21 (S) - [ -2.742320805547919, -0.201927990877551, 0.039109578182289 ] - [ -0.310235061716045, -1.499342514452081, -0.055105936449569 ] - [ -0.065054388393253, -0.109338113914251, -2.540777130000000 ]- # 22 (S) - [ -2.113884720000000, 0.033226840000000, -0.242097450000000 ] - [ 0.166091230000000, -2.711315390000000, -0.149453860000000 ] - [ -0.098933470000000, -0.181810600000000, -1.589976070000000 ]- # 23 (S) - [ -2.742320805547919, -0.201927990877551, -0.039109578182289 ] - [ -0.310235061716045, -1.499342514452081, 0.055105936449569 ] - [ 0.065054388393253, 0.109338113914251, -2.540777130000000 ]- # 24 (S) - [ -2.031860194495086, 0.720419687328846, -0.028168351817711 ] - [ 0.612112615504626, -2.209803125504914, -0.061422856449569 ] - [ -0.127216778393253, 0.001669696085749, -2.540777130000000 ]dielectric_constant: - [ 8.001240980000000, -0.000018430000000, 0.000000000000000 ] - [ 0.000018440000000, 8.001240989999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.524095130000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, -0.0000000000197584, 0.0000000000000000 ] forces: - [ -0.0939663800000000, 0.0026551600000000, -0.0080847600000000 ] - [ -0.0006027900000000, 0.0000534900000000, 0.0002489400000000 ] - [ -0.0001393000000000, -0.0011920800000000, -0.0020662700000000 ] - [ -0.0017430600000000, -0.0017075200000000, 0.0011226800000000 ] - [ 0.0124728600000000, 0.0003738800000000, -0.0011428100000000 ] - [ -0.0000256200000000, 0.0001825200000000, -0.0003138700000000 ] - [ -0.0009695400000000, 0.0021864700000000, -0.0061351900000000 ] - [ 0.0009303100000000, 0.0018313200000000, 0.0052161300000000 ] - [ 0.0027653800000000, -0.0059781000000000, 0.0005412200000000 ] - [ 0.0001286400000000, -0.0000886000000000, -0.0004476400000000 ] - [ 0.0025095000000000, 0.0032275300000000, 0.0002629500000000 ] - [ 0.0025238800000000, 0.0007131000000000, -0.0012209200000000 ] - [ 0.0002435700000000, 0.0000409900000000, -0.0008931900000000 ] - 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