# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7ed1820f-88c7-4657-9ef1-7dad0c8cc7dc/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 Ga2TeS2 / I4_1md (109) / materials id 27255](https://mdr.nims.go.jp/datasets/4dae263b-0bdd-463f-8e54-f3dafb8827ba) ## 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: "I4_1md" number: 109 Hall_symbol: "I 4bw -2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.526080840000000, 3.526080840000000, 5.039751725000000 ] # a - [ 3.526080840000000, -3.526080840000000, 5.039751725000000 ] # b - [ 3.526080840000000, 3.526080840000000, -5.039751725000000 ] # c points: - symbol: S # 1 coordinates: [ 0.380224190000000, 0.636577610000000, 0.743646580000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.386577610000000, 0.142931030000000, 0.756353420000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.386577610000000, 0.630224190000000, 0.243646580000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.892931030000000, 0.636577610000000, 0.256353420000000 ] mass: 32.065000 - symbol: Ga # 5 coordinates: [ 0.160767420000000, 0.883391420000000, 0.722624000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.188143420000000, 0.410767420000000, 0.777376000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.160767420000000, 0.438143420000000, 0.277376000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.633391420000000, 0.410767420000000, 0.222624000000000 ] mass: 69.723000 - symbol: Te # 9 coordinates: [ 0.746909920000000, 0.246909920000000, 0.500000000000000 ] mass: 127.600000 - symbol: Te # 10 coordinates: [ 0.996909920000000, 0.996909920000000, 0.000000000000000 ] mass: 127.600000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.141800492583148, 0.099211236442406 ] # a* - [ 0.141800492583148, 0.000000000000000, 0.099211236442406 ] # b* - [ 0.141800492583148, 0.141800492583148, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.052161680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.052161680000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.079503450000001 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.743646580000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.256353420000000, 0.500000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.743646580000000, 0.500000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.000000000000000, 0.256353420000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.500000000000000, 0.243646580000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.756353420000000, 0.000000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 7 coordinates: [ 0.243646580000000, 0.000000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 8 coordinates: [ 0.500000000000000, 0.756353420000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 4 - symbol: Ga # 9 coordinates: [ 0.222624000000000, 0.500000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.500000000000000, 0.277376000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 11 coordinates: [ 0.777376000000000, 0.500000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 12 coordinates: [ 0.500000000000000, 0.722624000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 12 - symbol: Ga # 13 coordinates: [ 0.722624000000000, 0.000000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 14 coordinates: [ 0.000000000000000, 0.777376000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 10 - symbol: Ga # 15 coordinates: [ 0.277376000000000, 0.000000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 11 - symbol: Ga # 16 coordinates: [ 0.000000000000000, 0.222624000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 12 - symbol: Te # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.746909920000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.496909920000000 ] mass: 127.600000 reduced_to: 18 - symbol: Te # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.246909920000000 ] mass: 127.600000 reduced_to: 17 - symbol: Te # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996909920000000 ] mass: 127.600000 reduced_to: 18supercell: lattice: - [ 14.104323360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.104323360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.079503450000001 ] # c points: - symbol: S # 1 coordinates: [ 0.000000000000000, 0.371823290000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.500000000000000, 0.371823290000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.000000000000000, 0.871823290000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.500000000000000, 0.871823290000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.128176710000000, 0.250000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.628176710000000, 0.250000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.128176710000000, 0.750000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.628176710000000, 0.750000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 9 coordinates: [ 0.371823290000000, 0.250000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.871823290000000, 0.250000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 11 coordinates: [ 0.371823290000000, 0.750000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 12 coordinates: [ 0.871823290000000, 0.750000000000000, 0.886577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 13 coordinates: [ 0.000000000000000, 0.128176710000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.500000000000000, 0.128176710000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.000000000000000, 0.628176710000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.500000000000000, 0.628176710000000, 0.636577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.250000000000000, 0.121823290000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 18 coordinates: [ 0.750000000000000, 0.121823290000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 19 coordinates: [ 0.250000000000000, 0.621823290000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 20 coordinates: [ 0.750000000000000, 0.621823290000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 21 coordinates: [ 0.378176710000000, 0.000000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 22 coordinates: [ 0.878176710000000, 0.000000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 23 coordinates: [ 0.378176710000000, 0.500000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 24 coordinates: [ 0.878176710000000, 0.500000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 25 coordinates: [ 0.121823290000000, 0.000000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 26 coordinates: [ 0.621823290000000, 0.000000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 27 coordinates: [ 0.121823290000000, 0.500000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 28 coordinates: [ 0.621823290000000, 0.500000000000000, 0.386577610000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 29 coordinates: [ 0.250000000000000, 0.378176710000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 30 coordinates: [ 0.750000000000000, 0.378176710000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 31 coordinates: [ 0.250000000000000, 0.878176710000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 32 coordinates: [ 0.750000000000000, 0.878176710000000, 0.136577610000000 ] mass: 32.065000 reduced_to: 13 - symbol: Ga # 33 coordinates: [ 0.111312000000000, 0.250000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 34 coordinates: [ 0.611312000000000, 0.250000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 35 coordinates: [ 0.111312000000000, 0.750000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 36 coordinates: [ 0.611312000000000, 0.750000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 37 coordinates: [ 0.250000000000000, 0.138688000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 38 coordinates: [ 0.750000000000000, 0.138688000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 39 coordinates: [ 0.250000000000000, 0.638688000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 40 coordinates: [ 0.750000000000000, 0.638688000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 41 coordinates: [ 0.388688000000000, 0.250000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 42 coordinates: [ 0.888688000000000, 0.250000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 43 coordinates: [ 0.388688000000000, 0.750000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 44 coordinates: [ 0.888688000000000, 0.750000000000000, 0.660767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 45 coordinates: [ 0.250000000000000, 0.361312000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 46 coordinates: [ 0.750000000000000, 0.361312000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 47 coordinates: [ 0.250000000000000, 0.861312000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 48 coordinates: [ 0.750000000000000, 0.861312000000000, 0.910767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 49 coordinates: [ 0.361312000000000, 0.000000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 50 coordinates: [ 0.861312000000000, 0.000000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 51 coordinates: [ 0.361312000000000, 0.500000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 52 coordinates: [ 0.861312000000000, 0.500000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 33 - symbol: Ga # 53 coordinates: [ 0.000000000000000, 0.388688000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 54 coordinates: [ 0.500000000000000, 0.388688000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 55 coordinates: [ 0.000000000000000, 0.888688000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 56 coordinates: [ 0.500000000000000, 0.888688000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 37 - symbol: Ga # 57 coordinates: [ 0.138688000000000, 0.000000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 58 coordinates: [ 0.638688000000000, 0.000000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 59 coordinates: [ 0.138688000000000, 0.500000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 60 coordinates: [ 0.638688000000000, 0.500000000000000, 0.160767420000000 ] mass: 69.723000 reduced_to: 41 - symbol: Ga # 61 coordinates: [ 0.000000000000000, 0.111312000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 62 coordinates: [ 0.500000000000000, 0.111312000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 63 coordinates: [ 0.000000000000000, 0.611312000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Ga # 64 coordinates: [ 0.500000000000000, 0.611312000000000, 0.410767420000000 ] mass: 69.723000 reduced_to: 45 - symbol: Te # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.746909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.746909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.746909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.746909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.496909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.496909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.496909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.496909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.246909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.246909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.246909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.246909920000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.996909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.996909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.996909920000000 ] mass: 127.600000 reduced_to: 69 - symbol: Te # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.996909920000000 ] mass: 127.600000 reduced_to: 69born_effective_charge:- # 1 (S) - [ -2.217450730000000, -0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -1.552960480000000, 0.426247570000000 ] - [ 0.000000000000000, 0.559707740000000, -1.754796970000000 ]- # 2 (S) - [ -1.552960480000000, -0.000000000000000, -0.426247570000000 ] - [ 0.000000000000000, -2.217450730000000, -0.000000000000000 ] - [ -0.559707740000000, 0.000000000000000, -1.754796970000000 ]- # 3 (S) - [ -1.552960480000000, -0.000000000000000, 0.426247570000000 ] - [ 0.000000000000000, -2.217450730000000, 0.000000000000000 ] - [ 0.559707740000000, -0.000000000000000, -1.754796970000000 ]- # 4 (S) - [ -2.217450730000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.552960480000000, -0.426247570000000 ] - [ -0.000000000000000, -0.559707740000000, -1.754796970000000 ]- # 5 (Ga) - [ 3.413652550000000, 0.000000000000000, 0.147141230000000 ] - [ -0.000000000000000, 1.618187740000000, -0.000000000000000 ] - [ 0.659343790000000, -0.000000000000000, 2.125280250000000 ]- # 6 (Ga) - [ 1.618187740000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.413652550000000, -0.147141230000000 ] - [ -0.000000000000000, -0.659343790000000, 2.125280250000000 ]- # 7 (Ga) - [ 3.413652550000000, 0.000000000000000, -0.147141230000000 ] - [ -0.000000000000000, 1.618187740000000, 0.000000000000000 ] - [ -0.659343790000000, 0.000000000000000, 2.125280250000000 ]- # 8 (Ga) - [ 1.618187740000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 3.413652550000000, 0.147141230000000 ] - [ 0.000000000000000, 0.659343790000000, 2.125280250000000 ]- # 9 (Te) - [ -0.761523590000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -1.761334570000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -0.740966570000000 ]- # 10 (Te) - [ -1.761334570000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -0.761523590000000, 0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, -0.740966570000000 ]dielectric_constant: - [ 7.137383950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.137383950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.634953270000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0696610100000000, -0.0196209300000000, -0.0010223800000000 ] - [ 0.0011168600000000, -0.0206433400000000, -0.0007820300000000 ] - [ 0.0000751300000000, -0.0206413500000000, -0.0007825500000000 ] - [ 0.0002407600000000, -0.0206419700000000, -0.0007832300000000 ] - [ 0.0229037200000000, -0.0025606800000000, 0.0013280900000000 ] - [ 0.0209680300000000, 0.0000693900000000, -0.0011313800000000 ] - [ 0.0204802800000000, 0.0000507100000000, -0.0008430500000000 ] - [ 0.0208129800000000, -0.0001787900000000, -0.0006431200000000 ] - [ -0.0203231400000000, -0.0000645400000000, -0.0004329500000000 ] - [ -0.0183861900000000, 0.0025586400000000, -0.0028736200000000 ] - [ -0.0204816900000000, 0.0001865900000000, -0.0009218300000000 ] - 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