# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b1392e27-9d2f-4e2e-8799-b5849522c376/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 PdI2 / P2_1/c (14) / materials id 27747](https://mdr.nims.go.jp/datasets/ef255026-3f98-4916-8c76-5cecad838056) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.750943010000000, 0.000000000000000, -0.104250060000000 ] # a - [ 0.000000000000000, 8.227003600000000, 0.000000000000000 ] # b - [ -1.772322260000000, 0.000000000000000, 6.560355620000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.756073140000000, 0.624473900000000, 0.995311760000000 ] mass: 106.420000 - symbol: Pd # 2 coordinates: [ 0.243926860000000, 0.124473900000000, 0.504688240000000 ] mass: 106.420000 - symbol: Pd # 3 coordinates: [ 0.243926860000000, 0.375526100000000, 0.004688240000000 ] mass: 106.420000 - symbol: Pd # 4 coordinates: [ 0.756073140000000, 0.875526100000000, 0.495311760000000 ] mass: 106.420000 - symbol: I # 5 coordinates: [ 0.988810810000000, 0.098100250000000, 0.729136820000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.011189190000000, 0.598100250000000, 0.770863180000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.011189190000000, 0.901899750000000, 0.270863180000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.988810810000000, 0.401899750000000, 0.229136820000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.468355100000000, 0.346276870000000, 0.747851550000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.531644900000000, 0.846276870000000, 0.752148450000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.531644900000000, 0.653723130000000, 0.252148450000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.468355100000000, 0.153723130000000, 0.247851550000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.148748006196982, 0.000000000000000, 0.040185230463700 ] # a* - [ 0.000000000000000, 0.121550937451881, 0.000000000000000 ] # b* - [ 0.002363742069659, 0.000000000000000, 0.153069341184122 ] # c*unit_cell: lattice: - [ 6.750943010000000, 0.000000000000000, -0.104250060000000 ] # a - [ 0.000000000000000, 8.227003600000000, 0.000000000000000 ] # b - [ -1.772322260000000, 0.000000000000000, 6.560355620000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.756073140000000, 0.624473900000000, 0.995311760000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.243926860000000, 0.124473900000000, 0.504688240000000 ] mass: 106.420000 reduced_to: 2 - symbol: Pd # 3 coordinates: [ 0.243926860000000, 0.375526100000000, 0.004688240000000 ] mass: 106.420000 reduced_to: 3 - symbol: Pd # 4 coordinates: [ 0.756073140000000, 0.875526100000000, 0.495311760000000 ] mass: 106.420000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.988810810000000, 0.098100250000000, 0.729136820000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.011189190000000, 0.598100250000000, 0.770863180000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.011189190000000, 0.901899750000000, 0.270863180000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.988810810000000, 0.401899750000000, 0.229136820000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.468355100000000, 0.346276870000000, 0.747851550000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.531644900000000, 0.846276870000000, 0.752148450000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.531644900000000, 0.653723130000000, 0.252148450000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.468355100000000, 0.153723130000000, 0.247851550000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 20.252829030000001, 0.000000000000000, -0.312750180000000 ] # a - [ 0.000000000000000, 16.454007200000000, 0.000000000000000 ] # b - [ -3.544644520000000, 0.000000000000000, 13.120711240000000 ] # c points: - symbol: Pd # 1 coordinates: [ 0.252024380000000, 0.312236950000000, 0.497655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 2 coordinates: [ 0.585357713333333, 0.312236950000000, 0.497655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 3 coordinates: [ 0.918691046666667, 0.312236950000000, 0.497655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 4 coordinates: [ 0.252024380000000, 0.812236950000000, 0.497655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 5 coordinates: [ 0.585357713333333, 0.812236950000000, 0.497655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 6 coordinates: [ 0.918691046666667, 0.812236950000000, 0.497655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 7 coordinates: [ 0.252024380000000, 0.312236950000000, 0.997655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 8 coordinates: [ 0.585357713333333, 0.312236950000000, 0.997655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 9 coordinates: [ 0.918691046666667, 0.312236950000000, 0.997655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 10 coordinates: [ 0.252024380000000, 0.812236950000000, 0.997655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 11 coordinates: [ 0.585357713333333, 0.812236950000000, 0.997655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 12 coordinates: [ 0.918691046666667, 0.812236950000000, 0.997655880000000 ] mass: 106.420000 reduced_to: 1 - symbol: Pd # 13 coordinates: [ 0.081308953333333, 0.062236950000000, 0.252344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 14 coordinates: [ 0.414642286666667, 0.062236950000000, 0.252344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 15 coordinates: [ 0.747975620000000, 0.062236950000000, 0.252344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 16 coordinates: [ 0.081308953333333, 0.562236950000000, 0.252344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 17 coordinates: [ 0.414642286666667, 0.562236950000000, 0.252344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 18 coordinates: [ 0.747975620000000, 0.562236950000000, 0.252344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 19 coordinates: [ 0.081308953333333, 0.062236950000000, 0.752344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 20 coordinates: [ 0.414642286666667, 0.062236950000000, 0.752344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 21 coordinates: [ 0.747975620000000, 0.062236950000000, 0.752344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 22 coordinates: [ 0.081308953333333, 0.562236950000000, 0.752344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 23 coordinates: [ 0.414642286666667, 0.562236950000000, 0.752344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 24 coordinates: [ 0.747975620000000, 0.562236950000000, 0.752344120000000 ] mass: 106.420000 reduced_to: 13 - symbol: Pd # 25 coordinates: [ 0.081308953333333, 0.187763050000000, 0.002344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 26 coordinates: [ 0.414642286666667, 0.187763050000000, 0.002344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 27 coordinates: [ 0.747975620000000, 0.187763050000000, 0.002344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 28 coordinates: [ 0.081308953333333, 0.687763050000000, 0.002344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 29 coordinates: [ 0.414642286666667, 0.687763050000000, 0.002344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 30 coordinates: [ 0.747975620000000, 0.687763050000000, 0.002344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 31 coordinates: [ 0.081308953333333, 0.187763050000000, 0.502344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 32 coordinates: [ 0.414642286666667, 0.187763050000000, 0.502344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 33 coordinates: [ 0.747975620000000, 0.187763050000000, 0.502344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 34 coordinates: [ 0.081308953333333, 0.687763050000000, 0.502344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 35 coordinates: [ 0.414642286666667, 0.687763050000000, 0.502344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 36 coordinates: [ 0.747975620000000, 0.687763050000000, 0.502344120000000 ] mass: 106.420000 reduced_to: 25 - symbol: Pd # 37 coordinates: [ 0.252024380000000, 0.437763050000000, 0.247655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 38 coordinates: [ 0.585357713333333, 0.437763050000000, 0.247655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 39 coordinates: [ 0.918691046666667, 0.437763050000000, 0.247655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 40 coordinates: [ 0.252024380000000, 0.937763050000000, 0.247655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 41 coordinates: [ 0.585357713333333, 0.937763050000000, 0.247655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 42 coordinates: [ 0.918691046666667, 0.937763050000000, 0.247655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 43 coordinates: [ 0.252024380000000, 0.437763050000000, 0.747655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 44 coordinates: [ 0.585357713333333, 0.437763050000000, 0.747655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 45 coordinates: [ 0.918691046666667, 0.437763050000000, 0.747655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 46 coordinates: [ 0.252024380000000, 0.937763050000000, 0.747655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 47 coordinates: [ 0.585357713333333, 0.937763050000000, 0.747655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: Pd # 48 coordinates: [ 0.918691046666667, 0.937763050000000, 0.747655880000000 ] mass: 106.420000 reduced_to: 37 - symbol: I # 49 coordinates: [ 0.329603603333333, 0.049050125000000, 0.364568410000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 50 coordinates: [ 0.662936936666667, 0.049050125000000, 0.364568410000000 ] mass: 126.904470 reduced_to: 49 - symbol: I # 51 coordinates: [ 0.996270270000000, 0.049050125000000, 0.364568410000000 ] mass: 126.904470 reduced_to: 49 - 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