# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c61e81ca-284b-4e64-a226-f186cc437011/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 HoAgSe2 / Cm (8) / materials id 675376](https://mdr.nims.go.jp/datasets/dbbe2f38-b6bd-453e-bcc5-16685479f3af) ## 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: "Cm" number: 8 Hall_symbol: "C -2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 6.446416505000000, -2.732729380000000, -0.119728575000000 ] # a - [ 6.446416494999999, 2.732729320000000, -0.119728505000000 ] # b - [ -2.437734059999999, 0.000000110000000, 5.169974120000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.998516370000000, 0.998516450000000, 0.062076340000000 ] mass: 164.930320 - symbol: Ho # 2 coordinates: [ 0.750151910000000, 0.750151970000000, 0.313671080000000 ] mass: 164.930320 - symbol: Ag # 3 coordinates: [ 0.245869780000000, 0.245869640000000, 0.678036960000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.501382810000000, 0.501382730000000, 0.433559430000000 ] mass: 107.868200 - symbol: Se # 5 coordinates: [ 0.993845650000000, 0.993845670000000, 0.539182770000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.508650430000000, 0.508650490000000, 0.982951080000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.240041830000000, 0.240041870000000, 0.214276110000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.754850410000000, 0.754850370000000, 0.800112540000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ 0.078247721230766, -0.182967259783737, 0.036895185712849 ] # a* - [ 0.078247722802895, 0.182967259124987, 0.036895178668255 ] # b* - [ 0.003624190488366, -0.000000002492581, 0.195133435715036 ] # c*unit_cell: lattice: - [ 12.892833000000000, -0.000000060000000, -0.239457080000000 ] # a - [ -0.000000010000000, 5.465458700000000, 0.000000070000000 ] # b - [ -2.437734060000000, 0.000000110000000, 5.169974120000000 ] # c points: - symbol: Ho # 1 coordinates: [ 0.998516410000000, 0.000000040000000, 0.062076340000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.250151940000000, 0.500000030000000, 0.313671080000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ho # 3 coordinates: [ 0.498516370000000, 0.500000040000000, 0.062076280000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.750151920000000, 0.000000030000000, 0.313671000000000 ] mass: 164.930320 reduced_to: 2 - symbol: Ag # 5 coordinates: [ 0.245869710000000, 0.999999930000000, 0.678036960000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.501382770000000, 0.999999960000000, 0.433559430000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.745869890000000, 0.499999930000000, 0.678036980000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 8 coordinates: [ 0.001382460000000, 0.499999960000000, 0.433559130000000 ] mass: 107.868200 reduced_to: 6 - symbol: Se # 9 coordinates: [ 0.493845660000000, 0.500000010000000, 0.539182770000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.008650460000000, 0.500000030000000, 0.982951080000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.240041850000000, 0.000000020000000, 0.214276110000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.254850390000000, 0.499999980000000, 0.800112540000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.993845640000000, 0.000000010000000, 0.539182810000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 14 coordinates: [ 0.508650440000000, 0.000000030000000, 0.982951040000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 15 coordinates: [ 0.740041810000000, 0.500000020000000, 0.214275930000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 16 coordinates: [ 0.754850410000000, 0.999999980000000, 0.800112500000000 ] mass: 78.960000 reduced_to: 12supercell: lattice: - [ 12.892833000000000, -0.000000060000000, -0.239457080000000 ] # a - [ -0.000000030000000, 16.396376100000001, 0.000000210000000 ] # b - [ -7.313202179999999, 0.000000330000000, 15.509922360000001 ] # c points: - symbol: Ho # 1 coordinates: [ 0.998516410000000, 0.000000013333333, 0.020692113333333 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 2 coordinates: [ 0.998516410000000, 0.333333346666667, 0.020692113333333 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 3 coordinates: [ 0.998516410000000, 0.666666680000000, 0.020692113333333 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 4 coordinates: [ 0.998516410000000, 0.000000013333333, 0.354025446666667 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 5 coordinates: [ 0.998516410000000, 0.333333346666667, 0.354025446666667 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 6 coordinates: [ 0.998516410000000, 0.666666680000000, 0.354025446666667 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 7 coordinates: [ 0.998516410000000, 0.000000013333333, 0.687358780000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 8 coordinates: [ 0.998516410000000, 0.333333346666667, 0.687358780000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 9 coordinates: [ 0.998516410000000, 0.666666680000000, 0.687358780000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 10 coordinates: [ 0.250151940000000, 0.166666676666667, 0.104557026666667 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 11 coordinates: [ 0.250151940000000, 0.500000010000000, 0.104557026666667 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 12 coordinates: [ 0.250151940000000, 0.833333343333333, 0.104557026666667 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 13 coordinates: [ 0.250151940000000, 0.166666676666667, 0.437890360000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 14 coordinates: [ 0.250151940000000, 0.500000010000000, 0.437890360000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 15 coordinates: [ 0.250151940000000, 0.833333343333333, 0.437890360000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 16 coordinates: [ 0.250151940000000, 0.166666676666667, 0.771223693333333 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 17 coordinates: [ 0.250151940000000, 0.500000010000000, 0.771223693333333 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 18 coordinates: [ 0.250151940000000, 0.833333343333333, 0.771223693333333 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 19 coordinates: [ 0.498516370000000, 0.166666680000000, 0.020692093333333 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 20 coordinates: [ 0.498516370000000, 0.500000013333333, 0.020692093333333 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 21 coordinates: [ 0.498516370000000, 0.833333346666667, 0.020692093333333 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 22 coordinates: [ 0.498516370000000, 0.166666680000000, 0.354025426666667 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 23 coordinates: [ 0.498516370000000, 0.500000013333333, 0.354025426666667 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 24 coordinates: [ 0.498516370000000, 0.833333346666667, 0.354025426666667 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 25 coordinates: [ 0.498516370000000, 0.166666680000000, 0.687358760000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 26 coordinates: [ 0.498516370000000, 0.500000013333333, 0.687358760000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 27 coordinates: [ 0.498516370000000, 0.833333346666667, 0.687358760000000 ] mass: 164.930320 reduced_to: 1 - symbol: Ho # 28 coordinates: [ 0.750151920000000, 0.000000010000000, 0.104557000000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 29 coordinates: [ 0.750151920000000, 0.333333343333333, 0.104557000000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 30 coordinates: [ 0.750151920000000, 0.666666676666667, 0.104557000000000 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 31 coordinates: [ 0.750151920000000, 0.000000010000000, 0.437890333333333 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 32 coordinates: [ 0.750151920000000, 0.333333343333333, 0.437890333333333 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 33 coordinates: [ 0.750151920000000, 0.666666676666667, 0.437890333333333 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 34 coordinates: [ 0.750151920000000, 0.000000010000000, 0.771223666666667 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 35 coordinates: [ 0.750151920000000, 0.333333343333333, 0.771223666666667 ] mass: 164.930320 reduced_to: 10 - symbol: Ho # 36 coordinates: [ 0.750151920000000, 0.666666676666667, 0.771223666666667 ] mass: 164.930320 reduced_to: 10 - symbol: Ag # 37 coordinates: [ 0.245869710000000, 0.333333310000000, 0.226012320000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 38 coordinates: [ 0.245869710000000, 0.666666643333333, 0.226012320000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 39 coordinates: [ 0.245869710000000, 0.999999976666667, 0.226012320000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 40 coordinates: [ 0.245869710000000, 0.333333310000000, 0.559345653333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 41 coordinates: [ 0.245869710000000, 0.666666643333333, 0.559345653333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 42 coordinates: [ 0.245869710000000, 0.999999976666667, 0.559345653333333 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 43 coordinates: [ 0.245869710000000, 0.333333310000000, 0.892678986666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 44 coordinates: [ 0.245869710000000, 0.666666643333333, 0.892678986666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 45 coordinates: [ 0.245869710000000, 0.999999976666667, 0.892678986666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 46 coordinates: [ 0.501382770000000, 0.333333320000000, 0.144519810000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 47 coordinates: [ 0.501382770000000, 0.666666653333333, 0.144519810000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 48 coordinates: [ 0.501382770000000, 0.999999986666667, 0.144519810000000 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 49 coordinates: [ 0.501382770000000, 0.333333320000000, 0.477853143333333 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 50 coordinates: [ 0.501382770000000, 0.666666653333333, 0.477853143333333 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 51 coordinates: [ 0.501382770000000, 0.999999986666667, 0.477853143333333 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 52 coordinates: [ 0.501382770000000, 0.333333320000000, 0.811186476666667 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 53 coordinates: [ 0.501382770000000, 0.666666653333333, 0.811186476666667 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 54 coordinates: [ 0.501382770000000, 0.999999986666667, 0.811186476666667 ] mass: 107.868200 reduced_to: 46 - symbol: Ag # 55 coordinates: [ 0.745869890000000, 0.166666643333333, 0.226012326666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 56 coordinates: [ 0.745869890000000, 0.499999976666667, 0.226012326666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 57 coordinates: [ 0.745869890000000, 0.833333310000000, 0.226012326666667 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 58 coordinates: [ 0.745869890000000, 0.166666643333333, 0.559345660000000 ] mass: 107.868200 reduced_to: 37 - symbol: Ag # 59 coordinates: [ 0.745869890000000, 0.499999976666667, 0.559345660000000 ] mass: 107.868200 reduced_to: 37 - 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