# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4eaad61f-924a-43cb-8b31-74c2a06fabf8/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 Yb(HoS2)2 / I-42d (122) / materials id 675406](https://mdr.nims.go.jp/datasets/b590f39e-1ece-4a02-867a-716b675fd5a3) ## 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: - [ -4.087778955000000, 4.087778955000000, 4.075683725000000 ] # a - [ 4.087778955000000, -4.087778955000000, 4.075683725000000 ] # b - [ 4.087778955000000, 4.087778955000000, -4.075683725000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 - symbol: Yb # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 173.054000 - symbol: Ho # 3 coordinates: [ 0.875000000000000, 0.497161660000000, 0.122161660000000 ] mass: 164.930320 - symbol: Ho # 4 coordinates: [ 0.375000000000000, 0.752838340000000, 0.877838340000000 ] mass: 164.930320 - symbol: Ho # 5 coordinates: [ 0.502838340000000, 0.625000000000000, 0.377838340000000 ] mass: 164.930320 - symbol: Ho # 6 coordinates: [ 0.247161660000000, 0.125000000000000, 0.622161660000000 ] mass: 164.930320 - symbol: S # 7 coordinates: [ 0.129325000000000, 0.379503850000000, 0.898101050000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.981223950000000, 0.731402800000000, 0.601898950000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.620496150000000, 0.518597200000000, 0.749821150000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.768776050000000, 0.870675000000000, 0.250178850000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.481402800000000, 0.231223950000000, 0.101898950000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.620675000000000, 0.018776050000000, 0.750178850000000 ] mass: 32.065000 - symbol: S # 13 coordinates: [ 0.268597200000000, 0.870496150000000, 0.249821150000000 ] mass: 32.065000 - symbol: S # 14 coordinates: [ 0.129503850000000, 0.379325000000000, 0.398101050000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.122315811472247, 0.122678802806270 ] # a* - [ 0.122315811472247, 0.000000000000000, 0.122678802806270 ] # b* - [ 0.122315811472247, 0.122315811472247, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.175557910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.175557910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.151367450000000 ] # c points: - symbol: Yb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Yb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 2 - symbol: Ho # 5 coordinates: [ 0.872161660000000, 0.250000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 6 coordinates: [ 0.127838340000000, 0.750000000000000, 0.625000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 7 coordinates: [ 0.250000000000000, 0.127838340000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 8 coordinates: [ 0.250000000000000, 0.372161660000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 8 - symbol: Ho # 9 coordinates: [ 0.372161660000000, 0.750000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 5 - symbol: Ho # 10 coordinates: [ 0.627838340000000, 0.250000000000000, 0.125000000000000 ] mass: 164.930320 reduced_to: 6 - symbol: Ho # 11 coordinates: [ 0.750000000000000, 0.627838340000000, 0.875000000000000 ] mass: 164.930320 reduced_to: 7 - symbol: Ho # 12 coordinates: [ 0.750000000000000, 0.872161660000000, 0.375000000000000 ] mass: 164.930320 reduced_to: 8 - symbol: S # 13 coordinates: [ 0.074139950000000, 0.823961100000000, 0.305363900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.176038900000000, 0.425860050000000, 0.555363900000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 15 coordinates: [ 0.823961100000000, 0.925860050000000, 0.694636100000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 16 coordinates: [ 0.176038900000000, 0.074139950000000, 0.694636100000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 17 coordinates: [ 0.925860050000000, 0.176038900000000, 0.305363900000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 18 coordinates: [ 0.074139950000000, 0.676038900000000, 0.944636100000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 19 coordinates: [ 0.425860050000000, 0.823961100000000, 0.444636100000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.323961100000000, 0.074139950000000, 0.055363900000000 ] mass: 32.065000 reduced_to: 20 - symbol: S # 21 coordinates: [ 0.574139950000000, 0.323961100000000, 0.805363900000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 22 coordinates: [ 0.676038900000000, 0.925860050000000, 0.055363900000000 ] mass: 32.065000 reduced_to: 14 - symbol: S # 23 coordinates: [ 0.323961100000000, 0.425860050000000, 0.194636100000000 ] mass: 32.065000 reduced_to: 15 - symbol: S # 24 coordinates: [ 0.676038900000000, 0.574139950000000, 0.194636100000000 ] mass: 32.065000 reduced_to: 16 - symbol: S # 25 coordinates: [ 0.425860050000000, 0.676038900000000, 0.805363900000000 ] mass: 32.065000 reduced_to: 17 - symbol: S # 26 coordinates: [ 0.574139950000000, 0.176038900000000, 0.444636100000000 ] mass: 32.065000 reduced_to: 18 - symbol: S # 27 coordinates: [ 0.925860050000000, 0.323961100000000, 0.944636100000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 28 coordinates: [ 0.823961100000000, 0.574139950000000, 0.555363900000000 ] mass: 32.065000 reduced_to: 20supercell: lattice: - [ 8.175557910000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.175557910000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.302734900000001 ] # c points: - symbol: Yb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.125000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 4 coordinates: [ 0.000000000000000, 0.500000000000000, 0.625000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 173.054000 reduced_to: 1 - symbol: Yb # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.375000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Yb # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.875000000000000 ] mass: 173.054000 reduced_to: 3 - symbol: Ho # 9 coordinates: [ 0.872161660000000, 0.250000000000000, 0.312500000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 10 coordinates: [ 0.872161660000000, 0.250000000000000, 0.812500000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 11 coordinates: [ 0.127838340000000, 0.750000000000000, 0.312500000000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 12 coordinates: [ 0.127838340000000, 0.750000000000000, 0.812500000000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 13 coordinates: [ 0.250000000000000, 0.127838340000000, 0.187500000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 14 coordinates: [ 0.250000000000000, 0.127838340000000, 0.687500000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 15 coordinates: [ 0.250000000000000, 0.372161660000000, 0.437500000000000 ] mass: 164.930320 reduced_to: 15 - symbol: Ho # 16 coordinates: [ 0.250000000000000, 0.372161660000000, 0.937500000000000 ] mass: 164.930320 reduced_to: 15 - symbol: Ho # 17 coordinates: [ 0.372161660000000, 0.750000000000000, 0.062500000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 18 coordinates: [ 0.372161660000000, 0.750000000000000, 0.562500000000000 ] mass: 164.930320 reduced_to: 9 - symbol: Ho # 19 coordinates: [ 0.627838340000000, 0.250000000000000, 0.062500000000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 20 coordinates: [ 0.627838340000000, 0.250000000000000, 0.562500000000000 ] mass: 164.930320 reduced_to: 11 - symbol: Ho # 21 coordinates: [ 0.750000000000000, 0.627838340000000, 0.437500000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 22 coordinates: [ 0.750000000000000, 0.627838340000000, 0.937500000000000 ] mass: 164.930320 reduced_to: 13 - symbol: Ho # 23 coordinates: [ 0.750000000000000, 0.872161660000000, 0.187500000000000 ] mass: 164.930320 reduced_to: 15 - symbol: Ho # 24 coordinates: [ 0.750000000000000, 0.872161660000000, 0.687500000000000 ] mass: 164.930320 reduced_to: 15 - symbol: S # 25 coordinates: [ 0.074139950000000, 0.823961100000000, 0.152681950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.074139950000000, 0.823961100000000, 0.652681950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.176038900000000, 0.425860050000000, 0.277681950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 28 coordinates: [ 0.176038900000000, 0.425860050000000, 0.777681950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 29 coordinates: [ 0.823961100000000, 0.925860050000000, 0.347318050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 30 coordinates: [ 0.823961100000000, 0.925860050000000, 0.847318050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 31 coordinates: [ 0.176038900000000, 0.074139950000000, 0.347318050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.176038900000000, 0.074139950000000, 0.847318050000000 ] mass: 32.065000 reduced_to: 31 - 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symbol: S # 42 coordinates: [ 0.574139950000000, 0.323961100000000, 0.902681950000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 43 coordinates: [ 0.676038900000000, 0.925860050000000, 0.027681950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 44 coordinates: [ 0.676038900000000, 0.925860050000000, 0.527681950000000 ] mass: 32.065000 reduced_to: 27 - symbol: S # 45 coordinates: [ 0.323961100000000, 0.425860050000000, 0.097318050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 46 coordinates: [ 0.323961100000000, 0.425860050000000, 0.597318050000000 ] mass: 32.065000 reduced_to: 29 - symbol: S # 47 coordinates: [ 0.676038900000000, 0.574139950000000, 0.097318050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 48 coordinates: [ 0.676038900000000, 0.574139950000000, 0.597318050000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 49 coordinates: [ 0.425860050000000, 0.676038900000000, 0.402681950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.425860050000000, 0.676038900000000, 0.902681950000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.574139950000000, 0.176038900000000, 0.222318050000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.574139950000000, 0.176038900000000, 0.722318050000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 53 coordinates: [ 0.925860050000000, 0.323961100000000, 0.472318050000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.925860050000000, 0.323961100000000, 0.972318050000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 55 coordinates: [ 0.823961100000000, 0.574139950000000, 0.277681950000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.823961100000000, 0.574139950000000, 0.777681950000000 ] mass: 32.065000 reduced_to: 39born_effective_charge:- # 1 (Yb) - [ 2.509299400000000, -0.102297820000000, -0.000000000000000 ] - [ 0.102297820000000, 2.509299400000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.854452300000000 ]- # 2 (Yb) - [ 2.509299400000000, 0.102297820000000, 0.000000000000000 ] - 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