# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/39efeb2a-3b72-4a6a-b341-c4a50730e18f/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 Ba6Zn(InCl10)2 / P2_1/c (14) / materials id 569635](https://mdr.nims.go.jp/datasets/e027c206-0b36-4a04-a54d-0122f9b167fa) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 19.521526290000001, 0.000000000000000, -0.058711280000000 ] # a - [ 0.000000000000000, 10.110677720000000, 0.000000000000000 ] # b - [ -6.441663340000000, 0.000000000000000, 16.593867490000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.960185360000000, 0.209442530000000, 0.264346970000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.526124220000000, 0.262711360000000, 0.010897450000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.268737140000000, 0.252752960000000, 0.058150030000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.731262860000000, 0.747247040000000, 0.941849970000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.039814640000000, 0.790557470000000, 0.735653030000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.960185360000000, 0.290557470000000, 0.764346970000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.268737140000000, 0.247247040000000, 0.558150030000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.473875780000000, 0.762711360000000, 0.489102550000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.495820400000000, 0.507794710000000, 0.750661300000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.495820400000000, 0.992205290000000, 0.250661300000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.734733580000000, 0.515143820000000, 0.180681890000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.473875780000000, 0.737288640000000, 0.989102550000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.731262860000000, 0.752752960000000, 0.441849970000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.265266420000000, 0.015143820000000, 0.319318110000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.504179600000000, 0.007794710000000, 0.749338700000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.730296060000000, 0.263135000000000, 0.912042370000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.039814640000000, 0.709442530000000, 0.235653030000000 ] mass: 137.327000 - symbol: Ba # 18 coordinates: [ 0.526124220000000, 0.237288640000000, 0.510897450000000 ] mass: 137.327000 - symbol: Ba # 19 coordinates: [ 0.269703940000000, 0.763135000000000, 0.587957630000000 ] mass: 137.327000 - symbol: Ba # 20 coordinates: [ 0.504179600000000, 0.492205290000000, 0.249338700000000 ] mass: 137.327000 - symbol: Ba # 21 coordinates: [ 0.734733580000000, 0.984856180000000, 0.680681890000000 ] mass: 137.327000 - symbol: Ba # 22 coordinates: [ 0.265266420000000, 0.484856180000000, 0.819318110000000 ] mass: 137.327000 - symbol: Ba # 23 coordinates: [ 0.730296060000000, 0.236865000000000, 0.412042370000000 ] mass: 137.327000 - symbol: Ba # 24 coordinates: [ 0.269703940000000, 0.736865000000000, 0.087957630000000 ] mass: 137.327000 - symbol: Zn # 25 coordinates: [ 0.109560620000000, 0.977774370000000, 0.420442220000000 ] mass: 65.380000 - symbol: Zn # 26 coordinates: [ 0.890439380000000, 0.477774370000000, 0.079557780000000 ] mass: 65.380000 - symbol: Zn # 27 coordinates: [ 0.109560620000000, 0.522225630000000, 0.920442220000000 ] mass: 65.380000 - symbol: Zn # 28 coordinates: [ 0.890439380000000, 0.022225630000000, 0.579557780000000 ] mass: 65.380000 - symbol: In # 29 coordinates: [ 0.688001540000000, 0.010445870000000, 0.158479940000000 ] mass: 114.818000 - symbol: In # 30 coordinates: [ 0.910348050000000, 0.515461190000000, 0.415374970000000 ] mass: 114.818000 - symbol: In # 31 coordinates: [ 0.910348050000000, 0.984538810000000, 0.915374970000000 ] mass: 114.818000 - symbol: In # 32 coordinates: [ 0.089651950000000, 0.484538810000000, 0.584625030000000 ] mass: 114.818000 - symbol: In # 33 coordinates: [ 0.311998460000000, 0.510445870000000, 0.341520060000000 ] mass: 114.818000 - symbol: In # 34 coordinates: [ 0.089651950000000, 0.015461190000000, 0.084625030000000 ] mass: 114.818000 - symbol: In # 35 coordinates: [ 0.688001540000000, 0.489554130000000, 0.658479940000000 ] mass: 114.818000 - symbol: In # 36 coordinates: [ 0.311998460000000, 0.989554130000000, 0.841520060000000 ] mass: 114.818000 - symbol: Cl # 37 coordinates: [ 0.674272860000000, 0.512661850000000, 0.321601680000000 ] mass: 35.453000 - symbol: Cl # 38 coordinates: [ 0.835774320000000, 0.493365040000000, 0.500333970000000 ] mass: 35.453000 - symbol: Cl # 39 coordinates: [ 0.137040360000000, 0.327492470000000, 0.872433880000000 ] mass: 35.453000 - symbol: Cl # 40 coordinates: [ 0.164225680000000, 0.506634960000000, 0.499666030000000 ] mass: 35.453000 - symbol: Cl # 41 coordinates: [ 0.831870990000000, 0.692483810000000, 0.331828700000000 ] mass: 35.453000 - symbol: Cl # 42 coordinates: [ 0.827785420000000, 0.312011060000000, 0.114871850000000 ] mass: 35.453000 - symbol: Cl # 43 coordinates: [ 0.172214580000000, 0.687988940000000, 0.885128150000000 ] mass: 35.453000 - symbol: Cl # 44 coordinates: [ 0.659640210000000, 0.257462320000000, 0.691917520000000 ] mass: 35.453000 - symbol: Cl # 45 coordinates: [ 0.162387800000000, 0.827551700000000, 0.176139670000000 ] mass: 35.453000 - symbol: Cl # 46 coordinates: [ 0.659640210000000, 0.242537680000000, 0.191917520000000 ] mass: 35.453000 - symbol: Cl # 47 coordinates: [ 0.178979050000000, 0.986140790000000, 0.783655490000000 ] mass: 35.453000 - symbol: Cl # 48 coordinates: [ 0.673261280000000, 0.550716620000000, 0.791276220000000 ] mass: 35.453000 - symbol: Cl # 49 coordinates: [ 0.821020950000000, 0.486140790000000, 0.716344510000000 ] mass: 35.453000 - 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[ 19.521526290000001, 0.000000000000000, -0.058711280000000 ] # a - [ 0.000000000000000, 10.110677720000000, 0.000000000000000 ] # b - [ -6.441663340000000, 0.000000000000000, 16.593867490000001 ] # c points: - symbol: Ba # 1 coordinates: [ 0.960185360000000, 0.209442530000000, 0.264346970000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.526124220000000, 0.262711360000000, 0.010897450000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.268737140000000, 0.252752960000000, 0.058150030000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.731262860000000, 0.747247040000000, 0.941849970000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.039814640000000, 0.790557470000000, 0.735653030000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.960185360000000, 0.290557470000000, 0.764346970000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.268737140000000, 0.247247040000000, 0.558150030000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.473875780000000, 0.762711360000000, 0.489102550000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.495820400000000, 0.507794710000000, 0.750661300000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.495820400000000, 0.992205290000000, 0.250661300000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.734733580000000, 0.515143820000000, 0.180681890000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.473875780000000, 0.737288640000000, 0.989102550000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.731262860000000, 0.752752960000000, 0.441849970000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.265266420000000, 0.015143820000000, 0.319318110000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.504179600000000, 0.007794710000000, 0.749338700000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.730296060000000, 0.263135000000000, 0.912042370000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.039814640000000, 0.709442530000000, 0.235653030000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.526124220000000, 0.237288640000000, 0.510897450000000 ] mass: 137.327000 reduced_to: 18 - symbol: Ba # 19 coordinates: [ 0.269703940000000, 0.763135000000000, 0.587957630000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 20 coordinates: [ 0.504179600000000, 0.492205290000000, 0.249338700000000 ] mass: 137.327000 reduced_to: 20 - symbol: Ba # 21 coordinates: [ 0.734733580000000, 0.984856180000000, 0.680681890000000 ] mass: 137.327000 reduced_to: 21 - symbol: Ba # 22 coordinates: [ 0.265266420000000, 0.484856180000000, 0.819318110000000 ] mass: 137.327000 reduced_to: 22 - symbol: Ba # 23 coordinates: [ 0.730296060000000, 0.236865000000000, 0.412042370000000 ] mass: 137.327000 reduced_to: 23 - symbol: Ba # 24 coordinates: [ 0.269703940000000, 0.736865000000000, 0.087957630000000 ] mass: 137.327000 reduced_to: 24 - symbol: Zn # 25 coordinates: [ 0.109560620000000, 0.977774370000000, 0.420442220000000 ] mass: 65.380000 reduced_to: 25 - symbol: Zn # 26 coordinates: [ 0.890439380000000, 0.477774370000000, 0.079557780000000 ] mass: 65.380000 reduced_to: 26 - symbol: Zn # 27 coordinates: [ 0.109560620000000, 0.522225630000000, 0.920442220000000 ] mass: 65.380000 reduced_to: 27 - symbol: Zn # 28 coordinates: [ 0.890439380000000, 0.022225630000000, 0.579557780000000 ] mass: 65.380000 reduced_to: 28 - symbol: In # 29 coordinates: [ 0.688001540000000, 0.010445870000000, 0.158479940000000 ] mass: 114.818000 reduced_to: 29 - symbol: In # 30 coordinates: [ 0.910348050000000, 0.515461190000000, 0.415374970000000 ] mass: 114.818000 reduced_to: 30 - symbol: In # 31 coordinates: [ 0.910348050000000, 0.984538810000000, 0.915374970000000 ] mass: 114.818000 reduced_to: 31 - symbol: In # 32 coordinates: [ 0.089651950000000, 0.484538810000000, 0.584625030000000 ] mass: 114.818000 reduced_to: 32 - symbol: In # 33 coordinates: [ 0.311998460000000, 0.510445870000000, 0.341520060000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.089651950000000, 0.015461190000000, 0.084625030000000 ] mass: 114.818000 reduced_to: 34 - symbol: In # 35 coordinates: [ 0.688001540000000, 0.489554130000000, 0.658479940000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 36 coordinates: [ 0.311998460000000, 0.989554130000000, 0.841520060000000 ] mass: 114.818000 reduced_to: 36 - symbol: Cl # 37 coordinates: [ 0.674272860000000, 0.512661850000000, 0.321601680000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.835774320000000, 0.493365040000000, 0.500333970000000 ] mass: 35.453000 reduced_to: 38 - symbol: Cl # 39 coordinates: [ 0.137040360000000, 0.327492470000000, 0.872433880000000 ] mass: 35.453000 reduced_to: 39 - symbol: Cl # 40 coordinates: [ 0.164225680000000, 0.506634960000000, 0.499666030000000 ] mass: 35.453000 reduced_to: 40 - symbol: Cl # 41 coordinates: [ 0.831870990000000, 0.692483810000000, 0.331828700000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.827785420000000, 0.312011060000000, 0.114871850000000 ] mass: 35.453000 reduced_to: 42 - symbol: Cl # 43 coordinates: [ 0.172214580000000, 0.687988940000000, 0.885128150000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.659640210000000, 0.257462320000000, 0.691917520000000 ] mass: 35.453000 reduced_to: 44 - symbol: Cl # 45 coordinates: [ 0.162387800000000, 0.827551700000000, 0.176139670000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.659640210000000, 0.242537680000000, 0.191917520000000 ] mass: 35.453000 reduced_to: 46 - symbol: Cl # 47 coordinates: [ 0.178979050000000, 0.986140790000000, 0.783655490000000 ] mass: 35.453000 reduced_to: 47 - symbol: Cl # 48 coordinates: [ 0.673261280000000, 0.550716620000000, 0.791276220000000 ] mass: 35.453000 reduced_to: 48 - symbol: Cl # 49 coordinates: [ 0.821020950000000, 0.486140790000000, 0.716344510000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.014782240000000, 0.497048810000000, 0.674029730000000 ] mass: 35.453000 reduced_to: 50 - symbol: Cl # 51 coordinates: [ 0.837612200000000, 0.172448300000000, 0.823860330000000 ] mass: 35.453000 reduced_to: 51 - symbol: Cl # 52 coordinates: [ 0.319195110000000, 0.283839970000000, 0.403412350000000 ] mass: 35.453000 reduced_to: 52 - 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