# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1e4424c3-ef78-434b-ae98-dc48c13164ba/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 YbTb2S4 / I-42d (122) / materials id 673682](https://mdr.nims.go.jp/datasets/fd469172-154a-45ae-a994-8e2b057300ba) ## 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: - [ -4.110314955000000, 4.110314955000000, 4.105436125000000 ] # a - [ 4.110314955000000, -4.110314955000000, 4.105436125000000 ] # b - [ 4.110314955000000, 4.110314955000000, -4.105436125000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.002849470000000, 0.625000000000000, 0.877849470000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.875000000000000, 0.997150530000000, 0.622150530000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.747150530000000, 0.125000000000000, 0.122150530000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.375000000000000, 0.252849470000000, 0.377849470000000 ] mass: 158.925350 - symbol: Yb # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 - symbol: Yb # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 173.054000 - symbol: S # 7 coordinates: [ 0.121699010000000, 0.372343710000000, 0.101562260000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.122343710000000, 0.371699010000000, 0.601562260000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.479218550000000, 0.877656290000000, 0.249355300000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.770136750000000, 0.520781450000000, 0.398437740000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.627656290000000, 0.729218550000000, 0.749355300000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.270781450000000, 0.020136750000000, 0.898437740000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.979863250000000, 0.878300990000000, 0.250644700000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.628300990000000, 0.229863250000000, 0.750644700000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.121645179377744, 0.121789740426177 ] # a* - [ 0.121645179377744, 0.000000000000000, 0.121789740426177 ] # b* - [ 0.121645179377744, 0.121645179377744, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.220629910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.220629910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.210872250000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.250000000000000, 0.627849470000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.372150530000000, 0.250000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.750000000000000, 0.372150530000000, 0.375000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.127849470000000, 0.250000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Tb # 5 coordinates: [ 0.750000000000000, 0.127849470000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 6 coordinates: [ 0.872150530000000, 0.750000000000000, 0.125000000000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 7 coordinates: [ 0.250000000000000, 0.872150530000000, 0.875000000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 8 coordinates: [ 0.627849470000000, 0.750000000000000, 0.625000000000000 ] mass: 158.925350 reduced_to: 4 - symbol: Yb # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 10 - symbol: Yb # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 9 - symbol: Yb # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 10 - symbol: S # 13 coordinates: [ 0.676103480000000, 0.425458780000000, 0.696240230000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.425458780000000, 0.176103480000000, 0.946240230000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.323896520000000, 0.925458780000000, 0.553759770000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.074541220000000, 0.323896520000000, 0.446240230000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.425458780000000, 0.323896520000000, 0.303759770000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.323896520000000, 0.574541220000000, 0.696240230000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.074541220000000, 0.176103480000000, 0.803759770000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.676103480000000, 0.074541220000000, 0.553759770000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.176103480000000, 0.925458780000000, 0.196240230000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.925458780000000, 0.676103480000000, 0.446240230000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.823896520000000, 0.425458780000000, 0.053759770000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.574541220000000, 0.823896520000000, 0.946240230000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.925458780000000, 0.823896520000000, 0.803759770000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.823896520000000, 0.074541220000000, 0.196240230000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.574541220000000, 0.676103480000000, 0.303759770000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.176103480000000, 0.574541220000000, 0.053759770000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.220629910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.220629910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.421744499999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.250000000000000, 0.627849470000000, 0.187500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.250000000000000, 0.627849470000000, 0.687500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.372150530000000, 0.250000000000000, 0.312500000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.372150530000000, 0.250000000000000, 0.812500000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 5 coordinates: [ 0.750000000000000, 0.372150530000000, 0.187500000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.750000000000000, 0.372150530000000, 0.687500000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.127849470000000, 0.250000000000000, 0.062500000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 8 coordinates: [ 0.127849470000000, 0.250000000000000, 0.562500000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 9 coordinates: [ 0.750000000000000, 0.127849470000000, 0.437500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 10 coordinates: [ 0.750000000000000, 0.127849470000000, 0.937500000000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 11 coordinates: [ 0.872150530000000, 0.750000000000000, 0.062500000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 12 coordinates: [ 0.872150530000000, 0.750000000000000, 0.562500000000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 13 coordinates: [ 0.250000000000000, 0.872150530000000, 0.437500000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 14 coordinates: [ 0.250000000000000, 0.872150530000000, 0.937500000000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 15 coordinates: [ 0.627849470000000, 0.750000000000000, 0.312500000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Tb # 16 coordinates: [ 0.627849470000000, 0.750000000000000, 0.812500000000000 ] mass: 158.925350 reduced_to: 7 - symbol: Yb # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 17 - symbol: Yb # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 17 - symbol: Yb # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 19 - symbol: Yb # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 19 - symbol: Yb # 21 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 17 - symbol: Yb # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 17 - symbol: Yb # 23 coordinates: [ 0.500000000000000, 0.000000000000000, 0.125000000000000 ] mass: 173.054000 reduced_to: 19 - symbol: Yb # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.625000000000000 ] mass: 173.054000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.676103480000000, 0.425458780000000, 0.348120115000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.676103480000000, 0.425458780000000, 0.848120115000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.425458780000000, 0.176103480000000, 0.473120115000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.425458780000000, 0.176103480000000, 0.973120115000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.323896520000000, 0.925458780000000, 0.276879885000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.323896520000000, 0.925458780000000, 0.776879885000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.074541220000000, 0.323896520000000, 0.223120115000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.074541220000000, 0.323896520000000, 0.723120115000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.425458780000000, 0.323896520000000, 0.151879885000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.425458780000000, 0.323896520000000, 0.651879885000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.323896520000000, 0.574541220000000, 0.348120115000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.323896520000000, 0.574541220000000, 0.848120115000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 37 coordinates: [ 0.074541220000000, 0.176103480000000, 0.401879885000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.074541220000000, 0.176103480000000, 0.901879885000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.676103480000000, 0.074541220000000, 0.276879885000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.676103480000000, 0.074541220000000, 0.776879885000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 41 coordinates: [ 0.176103480000000, 0.925458780000000, 0.098120115000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 42 coordinates: [ 0.176103480000000, 0.925458780000000, 0.598120115000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.925458780000000, 0.676103480000000, 0.223120115000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.925458780000000, 0.676103480000000, 0.723120115000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.823896520000000, 0.425458780000000, 0.026879885000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.823896520000000, 0.425458780000000, 0.526879885000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.574541220000000, 0.823896520000000, 0.473120115000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.574541220000000, 0.823896520000000, 0.973120115000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.925458780000000, 0.823896520000000, 0.401879885000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.925458780000000, 0.823896520000000, 0.901879885000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.823896520000000, 0.074541220000000, 0.098120115000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.823896520000000, 0.074541220000000, 0.598120115000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.574541220000000, 0.676103480000000, 0.151879885000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.574541220000000, 0.676103480000000, 0.651879885000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.176103480000000, 0.574541220000000, 0.026879885000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.176103480000000, 0.574541220000000, 0.526879885000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Tb) - [ 4.189141320000000, 0.000000000000000, 0.327556420000000 ] - [ 0.000000000000000, 3.944279540000000, 0.000000000000000 ] - [ 0.173122080000000, -0.000000000000000, 3.824838720000000 ]- # 2 (Tb) - [ 3.944279540000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.189141320000000, -0.327556420000000 ] - [ -0.000000000000000, -0.173122080000000, 3.824838720000001 ]- # 3 (Tb) - [ 4.189141320000000, -0.000000000000000, -0.327556420000000 ] - [ 0.000000000000000, 3.944279540000000, -0.000000000000000 ] - [ -0.173122080000000, 0.000000000000000, 3.824838720000001 ]- # 4 (Tb) - [ 3.944279540000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.189141320000000, 0.327556420000000 ] - [ 0.000000000000000, 0.173122080000000, 3.824838720000000 ]- # 5 (Yb) - [ 2.516013230000000, 0.095536740000000, 0.000000000000000 ] - [ -0.095536740000000, 2.516013230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.856355910000000 ]- # 6 (Yb) - [ 2.516013230000000, -0.095536740000000, 0.000000000000000 ] - [ 0.095536740000000, 2.516013230000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.856355910000000 ]- # 7 (S) - [ -2.326955950000000, -0.132635240000000, 0.137715490000000 ] - [ -0.067420680000000, -2.997761090000000, 0.186248510000000 ] - [ 0.026169420000000, 0.335799280000000, -2.626508340000000 ]- # 8 (S) - [ -2.997761090000000, -0.067420680000000, 0.186248510000000 ] - [ -0.132635240000000, -2.326955950000000, 0.137715490000000 ] - [ 0.335799280000000, 0.026169420000000, -2.626508340000000 ]- # 9 (S) - [ -2.326955950000000, 0.132635240000000, 0.137715490000000 ] - [ 0.067420680000000, -2.997761090000000, -0.186248510000000 ] - [ 0.026169420000000, -0.335799280000000, -2.626508340000000 ]- # 10 (S) - [ -2.997761090000000, -0.067420680000000, -0.186248510000000 ] - [ -0.132635240000000, -2.326955950000000, -0.137715490000000 ] - [ -0.335799280000000, -0.026169420000000, -2.626508340000000 ]- # 11 (S) - [ -2.997761090000000, 0.067420680000000, -0.186248510000000 ] - [ 0.132635240000000, -2.326955950000000, 0.137715490000000 ] - [ -0.335799280000000, 0.026169420000000, -2.626508340000000 ]- # 12 (S) - [ -2.326955950000000, -0.132635240000000, -0.137715490000000 ] - [ -0.067420680000000, -2.997761090000000, -0.186248510000000 ] - [ -0.026169420000000, -0.335799280000000, -2.626508340000000 ]- # 13 (S) - [ -2.997761090000000, 0.067420680000000, 0.186248510000000 ] - [ 0.132635240000000, -2.326955950000000, -0.137715490000000 ] - [ 0.335799280000000, -0.026169420000000, -2.626508340000000 ]- # 14 (S) - [ -2.326955950000000, 0.132635240000000, -0.137715490000000 ] - [ 0.067420680000000, -2.997761090000000, 0.186248510000000 ] - [ -0.026169420000000, 0.335799280000000, -2.626508340000000 ]dielectric_constant: - [ 8.693975790000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.693975790000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.479365480000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0849524700000000, -0.0001163000000000, -0.0041142000000000 ] - [ -0.0000573500000000, -0.0000139100000000, 0.0004377300000000 ] - [ -0.0014330900000000, -0.0028496200000000, 0.0027281800000000 ] - [ -0.0000122300000000, 0.0002016400000000, -0.0000267700000000 ] - 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[ 0.0007926200000000, -0.0006450700000000, 0.0005646900000000 ] - [ -0.0003439900000000, -0.0000572900000000, -0.0004147500000000 ] - [ -0.0013349400000000, 0.0001342500000000, -0.0007038500000000 ] - [ -0.0001696800000000, -0.0000866700000000, 0.0000326900000000 ] - [ 0.0042013300000000, -0.0009168300000000, 0.0001001500000000 ] - [ 0.0002676600000000, -0.0000211800000000, -0.0001550200000000 ] - [ 0.0160738300000000, -0.0053866900000000, -0.0074644400000000 ] - [ 0.0000522100000000, -0.0000449900000000, -0.0000874700000000 ] - [ -0.0014419300000000, 0.0005561800000000, 0.0005267100000000 ] - [ -0.0001283400000000, -0.0000783600000000, -0.0000650200000000 ] - [ -0.0000954000000000, -0.0004699000000000, -0.0009920800000000 ] - [ 0.0003094300000000, -0.0007960000000000, 0.0018695200000000 ] - [ 0.0003246200000000, 0.0007577400000000, 0.0018580800000000 ] - [ -0.0000776700000000, 0.0004432500000000, -0.0009588400000000 ] - [ -0.0013616700000000, -0.0001771000000000, -0.0007209500000000 ] - 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