# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1bc28104-ea5f-444a-a3ab-651dde517bfe/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 Ba6Pr3I19 / C2/c (15) / materials id 570423](https://mdr.nims.go.jp/datasets/5341526b-dcf2-41c8-921f-2b6444ea1a12) ## 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: "C2/c" number: 15 Hall_symbol: "-C 2yc"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, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.934717220000000, -6.219228415000000, -0.005600885000000 ] # a - [ 7.934717220000000, 6.219228415000000, -0.005600885000000 ] # b - [ -1.969208870000000, 0.000000000000000, 22.403727020000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.412534220000000, 0.263830920000000, 0.538169910000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.218921930000000, 0.418227510000000, 0.783371710000000 ] mass: 137.327000 - symbol: Ba # 3 coordinates: [ 0.851958830000000, 0.087284330000000, 0.106187220000000 ] mass: 137.327000 - symbol: Ba # 4 coordinates: [ 0.781078070000000, 0.581772490000000, 0.216628290000000 ] mass: 137.327000 - symbol: Ba # 5 coordinates: [ 0.587465780000000, 0.736169080000000, 0.461830090000000 ] mass: 137.327000 - symbol: Ba # 6 coordinates: [ 0.912715670000000, 0.148041170000000, 0.393812780000000 ] mass: 137.327000 - symbol: Ba # 7 coordinates: [ 0.418227510000000, 0.218921930000000, 0.283371710000000 ] mass: 137.327000 - symbol: Ba # 8 coordinates: [ 0.263830920000000, 0.412534220000000, 0.038169910000000 ] mass: 137.327000 - symbol: Ba # 9 coordinates: [ 0.581772490000000, 0.781078070000000, 0.716628290000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.087284330000000, 0.851958830000000, 0.606187220000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.148041170000000, 0.912715670000000, 0.893812780000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.736169080000000, 0.587465780000000, 0.961830090000000 ] mass: 137.327000 - symbol: Pr # 13 coordinates: [ 0.874188460000000, 0.363886320000000, 0.624077700000000 ] mass: 140.907650 - symbol: Pr # 14 coordinates: [ 0.755596130000000, 0.244403870000000, 0.750000000000000 ] mass: 140.907650 - symbol: Pr # 15 coordinates: [ 0.244403870000000, 0.755596130000000, 0.250000000000000 ] mass: 140.907650 - symbol: Pr # 16 coordinates: [ 0.125811540000000, 0.636113680000000, 0.375922300000000 ] mass: 140.907650 - symbol: Pr # 17 coordinates: [ 0.636113680000000, 0.125811540000000, 0.875922300000000 ] mass: 140.907650 - symbol: Pr # 18 coordinates: [ 0.363886320000000, 0.874188460000000, 0.124077700000000 ] mass: 140.907650 - symbol: I # 19 coordinates: [ 0.696280380000000, 0.384013720000000, 0.495582470000000 ] mass: 126.904470 - symbol: I # 20 coordinates: [ 0.160439300000000, 0.464805600000000, 0.632263160000000 ] mass: 126.904470 - symbol: I # 21 coordinates: [ 0.848120540000000, 0.926774860000000, 0.786158200000000 ] mass: 126.904470 - symbol: I # 22 coordinates: [ 0.133885920000000, 0.477989480000000, 0.244186210000000 ] mass: 126.904470 - symbol: I # 23 coordinates: [ 0.445592450000000, 0.544045650000000, 0.341502290000000 ] mass: 126.904470 - symbol: I # 24 coordinates: [ 0.244386590000000, 0.908051010000000, 0.384211410000000 ] mass: 126.904470 - symbol: I # 25 coordinates: [ 0.384013720000000, 0.696280380000000, 0.995582470000000 ] mass: 126.904470 - symbol: I # 26 coordinates: [ 0.091948990000000, 0.755613410000000, 0.115788590000000 ] mass: 126.904470 - symbol: I # 27 coordinates: [ 0.841672400000000, 0.923160080000000, 0.965714740000000 ] mass: 126.904470 - symbol: I # 28 coordinates: [ 0.477989480000000, 0.133885920000000, 0.744186210000000 ] mass: 126.904470 - symbol: I # 29 coordinates: [ 0.582453640000000, 0.070270660000000, 0.412637620000000 ] mass: 126.904470 - symbol: I # 30 coordinates: [ 0.797828220000000, 0.688674620000000, 0.598014690000000 ] mass: 126.904470 - symbol: I # 31 coordinates: [ 0.535194400000000, 0.839560700000000, 0.867736840000000 ] mass: 126.904470 - symbol: I # 32 coordinates: [ 0.311325380000000, 0.202171780000000, 0.901985310000000 ] mass: 126.904470 - symbol: I # 33 coordinates: [ 0.070270660000000, 0.582453640000000, 0.912637620000000 ] mass: 126.904470 - symbol: I # 34 coordinates: [ 0.926774860000000, 0.848120540000000, 0.286158200000000 ] mass: 126.904470 - symbol: I # 35 coordinates: [ 0.544045650000000, 0.445592450000000, 0.841502290000000 ] mass: 126.904470 - symbol: I # 36 coordinates: [ 0.615986280000000, 0.303719620000000, 0.004417530000000 ] mass: 126.904470 - symbol: I # 37 coordinates: [ 0.839560700000000, 0.535194400000000, 0.367736840000000 ] mass: 126.904470 - symbol: I # 38 coordinates: [ 0.151879460000000, 0.073225140000000, 0.213841800000000 ] mass: 126.904470 - symbol: I # 39 coordinates: [ 0.073225140000000, 0.151879460000000, 0.713841800000000 ] mass: 126.904470 - symbol: I # 40 coordinates: [ 0.245986900000000, 0.754013100000000, 0.750000000000000 ] mass: 126.904470 - symbol: I # 41 coordinates: [ 0.202171780000000, 0.311325380000000, 0.401985310000000 ] mass: 126.904470 - symbol: I # 42 coordinates: [ 0.929729340000000, 0.417546360000000, 0.087362380000000 ] mass: 126.904470 - symbol: I # 43 coordinates: [ 0.923160080000000, 0.841672400000000, 0.465714740000000 ] mass: 126.904470 - symbol: I # 44 coordinates: [ 0.866114080000000, 0.522010520000000, 0.755813790000000 ] mass: 126.904470 - symbol: I # 45 coordinates: [ 0.158327600000000, 0.076839920000000, 0.034285260000000 ] mass: 126.904470 - symbol: I # 46 coordinates: [ 0.688674620000000, 0.797828220000000, 0.098014690000000 ] mass: 126.904470 - symbol: I # 47 coordinates: [ 0.455954350000000, 0.554407550000000, 0.158497710000000 ] mass: 126.904470 - symbol: I # 48 coordinates: [ 0.755613410000000, 0.091948990000000, 0.615788590000000 ] mass: 126.904470 - symbol: I # 49 coordinates: [ 0.908051010000000, 0.244386590000000, 0.884211410000000 ] mass: 126.904470 - symbol: I # 50 coordinates: [ 0.754013100000000, 0.245986900000000, 0.250000000000000 ] mass: 126.904470 - symbol: I # 51 coordinates: [ 0.076839920000000, 0.158327600000000, 0.534285260000000 ] mass: 126.904470 - symbol: I # 52 coordinates: [ 0.417546360000000, 0.929729340000000, 0.587362380000000 ] mass: 126.904470 - symbol: I # 53 coordinates: [ 0.303719620000000, 0.615986280000000, 0.504417530000000 ] mass: 126.904470 - symbol: I # 54 coordinates: [ 0.464805600000000, 0.160439300000000, 0.132263160000000 ] mass: 126.904470 - symbol: I # 55 coordinates: [ 0.522010520000000, 0.866114080000000, 0.255813790000000 ] mass: 126.904470 - symbol: I # 56 coordinates: [ 0.554407550000000, 0.455954350000000, 0.658497710000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.063018127784656, -0.080395825114585, 0.005539071963051 ] # a* - [ 0.063018127784656, 0.080395825114585, 0.005539071963051 ] # b* - [ 0.000031508800864, 0.000000000000000, 0.044638199997589 ] # c*unit_cell: lattice: - [ 15.869434439999999, 0.000000000000000, -0.011201770000000 ] # a - [ 0.000000000000000, 12.438456830000000, 0.000000000000000 ] # b - [ -1.969208870000000, 0.000000000000000, 22.403727020000002 ] # c points: - symbol: Ba # 1 coordinates: [ 0.838182570000000, 0.425648350000000, 0.538169910000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.818574720000000, 0.599652790000000, 0.783371710000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.969621580000000, 0.117662750000000, 0.106187220000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.181425280000000, 0.400347210000000, 0.216628290000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.161817430000000, 0.574351650000000, 0.461830090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.030378420000000, 0.117662750000000, 0.393812780000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.818574720000000, 0.400347210000000, 0.283371710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.838182570000000, 0.574351650000000, 0.038169910000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.181425280000000, 0.599652790000000, 0.716628290000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.969621580000000, 0.882337250000000, 0.606187220000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.030378420000000, 0.882337250000000, 0.893812780000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.161817430000000, 0.425648350000000, 0.961830090000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.338182570000000, 0.925648350000000, 0.538169910000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.318574720000000, 0.099652790000000, 0.783371710000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 15 coordinates: [ 0.469621580000000, 0.617662750000000, 0.106187220000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 16 coordinates: [ 0.681425280000000, 0.900347210000000, 0.216628290000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 17 coordinates: [ 0.661817430000000, 0.074351650000000, 0.461830090000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.530378420000000, 0.617662750000000, 0.393812780000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 19 coordinates: [ 0.318574720000000, 0.900347210000000, 0.283371710000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 20 coordinates: [ 0.338182570000000, 0.074351650000000, 0.038169910000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 21 coordinates: [ 0.681425280000000, 0.099652790000000, 0.716628290000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 22 coordinates: [ 0.469621580000000, 0.382337250000000, 0.606187220000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 23 coordinates: [ 0.530378420000000, 0.382337250000000, 0.893812780000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 24 coordinates: [ 0.661817430000000, 0.925648350000000, 0.961830090000000 ] mass: 137.327000 reduced_to: 12 - 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