# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/13b85bbd-9bab-433b-9cd6-e992a575e566/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 Ba17Ho16Zn8Pt4O57 / I4/m (87) / materials id 555188](https://mdr.nims.go.jp/datasets/4af6fb61-b21d-4ed2-83da-37ab1d0ab187) ## 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: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.275657000000000, 0.888064030000000, 0.163721030000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.350530690000000, 0.342177940000000, 0.692708630000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.188800790000000, 0.731981060000000, 0.920781850000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.067604250000000, 0.441848200000000, 0.509452450000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.731981060000000, 0.811199210000000, 0.543180270000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.657822060000000, 0.350530690000000, 0.008352750000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.441848200000000, 0.932395750000000, 0.374243950000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 - symbol: Ba # 17 coordinates: [ 0.111935970000000, 0.275657000000000, 0.387592970000000 ] mass: 137.327000 - symbol: Ho # 18 coordinates: [ 0.250441480000000, 0.506186470000000, 0.756627950000000 ] mass: 164.930320 - symbol: Ho # 19 coordinates: [ 0.171771530000000, 0.052260740000000, 0.224032270000000 ] mass: 164.930320 - symbol: Ho # 20 coordinates: [ 0.674141530000000, 0.950412270000000, 0.624553800000000 ] mass: 164.930320 - symbol: Ho # 21 coordinates: [ 0.828228470000000, 0.947739260000000, 0.775967730000000 ] mass: 164.930320 - symbol: Ho # 22 coordinates: [ 0.599646840000000, 0.487957470000000, 0.087604310000000 ] mass: 164.930320 - symbol: Ho # 23 coordinates: [ 0.049587730000000, 0.674141530000000, 0.723729260000000 ] mass: 164.930320 - symbol: Ho # 24 coordinates: [ 0.487957470000000, 0.400353160000000, 0.888310630000000 ] mass: 164.930320 - symbol: Ho # 25 coordinates: [ 0.493813530000000, 0.250441480000000, 0.744255010000000 ] mass: 164.930320 - symbol: Ho # 26 coordinates: [ 0.325858470000000, 0.049587730000000, 0.375446200000000 ] mass: 164.930320 - symbol: Ho # 27 coordinates: [ 0.947739260000000, 0.171771530000000, 0.119510790000000 ] mass: 164.930320 - symbol: Ho # 28 coordinates: [ 0.512042530000000, 0.599646840000000, 0.111689370000000 ] mass: 164.930320 - 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symbol: Ba # 2 coordinates: [ 0.058151800000000, 0.432395750000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.149469310000000, 0.842177940000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.188800790000000, 0.268018940000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 5 coordinates: [ 0.768018940000000, 0.311199210000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.067604250000000, 0.558151800000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 7 coordinates: [ 0.111935970000000, 0.724343000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 8 coordinates: [ 0.657822060000000, 0.649469310000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 9 coordinates: [ 0.888064030000000, 0.275657000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.342177940000000, 0.350530690000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 11 coordinates: [ 0.231981060000000, 0.688800790000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 12 coordinates: [ 0.941848200000000, 0.567604250000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 13 coordinates: [ 0.811199210000000, 0.731981060000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.850530690000000, 0.157822060000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 15 coordinates: [ 0.932395750000000, 0.441848200000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 16 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 17 coordinates: [ 0.775657000000000, 0.611935970000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ba # 18 coordinates: [ 0.724343000000000, 0.888064030000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 19 coordinates: [ 0.558151800000000, 0.932395750000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 20 coordinates: [ 0.649469310000000, 0.342177940000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 21 coordinates: [ 0.688800790000000, 0.768018940000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 4 - symbol: Ba # 22 coordinates: [ 0.268018940000000, 0.811199210000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 23 coordinates: [ 0.567604250000000, 0.058151800000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 6 - symbol: Ba # 24 coordinates: [ 0.611935970000000, 0.224343000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 7 - symbol: Ba # 25 coordinates: [ 0.157822060000000, 0.149469310000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 8 - symbol: Ba # 26 coordinates: [ 0.388064030000000, 0.775657000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 27 coordinates: [ 0.842177940000000, 0.850530690000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 10 - symbol: Ba # 28 coordinates: [ 0.731981060000000, 0.188800790000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 11 - symbol: Ba # 29 coordinates: [ 0.441848200000000, 0.067604250000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 12 - symbol: Ba # 30 coordinates: [ 0.311199210000000, 0.231981060000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 31 coordinates: [ 0.350530690000000, 0.657822060000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 14 - symbol: Ba # 32 coordinates: [ 0.432395750000000, 0.941848200000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 15 - symbol: Ba # 33 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 16 - symbol: Ba # 34 coordinates: [ 0.275657000000000, 0.111935970000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 17 - symbol: Ho # 35 coordinates: [ 0.006186470000000, 0.750441480000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 35 - symbol: Ho # 36 coordinates: [ 0.052260740000000, 0.171771530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 36 - symbol: Ho # 37 coordinates: [ 0.950412270000000, 0.674141530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 37 - symbol: Ho # 38 coordinates: [ 0.947739260000000, 0.828228470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 38 - symbol: Ho # 39 coordinates: [ 0.987957470000000, 0.099646840000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 39 - symbol: Ho # 40 coordinates: [ 0.174141530000000, 0.549587730000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 40 - symbol: Ho # 41 coordinates: [ 0.400353160000000, 0.487957470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 41 - symbol: Ho # 42 coordinates: [ 0.250441480000000, 0.493813530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 42 - symbol: Ho # 43 coordinates: [ 0.049587730000000, 0.325858470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 43 - symbol: Ho # 44 coordinates: [ 0.671771530000000, 0.447739260000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 44 - symbol: Ho # 45 coordinates: [ 0.599646840000000, 0.512042530000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 45 - symbol: Ho # 46 coordinates: [ 0.012042530000000, 0.900353160000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 46 - symbol: Ho # 47 coordinates: [ 0.993813530000000, 0.249558520000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 47 - symbol: Ho # 48 coordinates: [ 0.749558520000000, 0.506186470000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 48 - symbol: Ho # 49 coordinates: [ 0.825858470000000, 0.450412270000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 49 - symbol: Ho # 50 coordinates: [ 0.328228470000000, 0.552260740000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 50 - symbol: Ho # 51 coordinates: [ 0.506186470000000, 0.250441480000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 35 - symbol: Ho # 52 coordinates: [ 0.552260740000000, 0.671771530000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 36 - symbol: Ho # 53 coordinates: [ 0.450412270000000, 0.174141530000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 37 - symbol: Ho # 54 coordinates: [ 0.447739260000000, 0.328228470000000, 0.500000000000000 ] mass: 164.930320 reduced_to: 38 - symbol: Ho # 55 coordinates: [ 0.487957470000000, 0.599646840000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 39 - 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symbol: Ho # 65 coordinates: [ 0.325858470000000, 0.950412270000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 49 - symbol: Ho # 66 coordinates: [ 0.828228470000000, 0.052260740000000, 0.000000000000000 ] mass: 164.930320 reduced_to: 50 - symbol: Zn # 67 coordinates: [ 0.879295060000000, 0.711928730000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 67 - symbol: Zn # 68 coordinates: [ 0.788071270000000, 0.379295060000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 68 - symbol: Zn # 69 coordinates: [ 0.075349530000000, 0.867059550000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 69 - symbol: Zn # 70 coordinates: [ 0.367059550000000, 0.424650470000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 70 - symbol: Zn # 71 coordinates: [ 0.120704940000000, 0.288071270000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 71 - symbol: Zn # 72 coordinates: [ 0.632940450000000, 0.575349530000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 72 - symbol: Zn # 73 coordinates: [ 0.924650470000000, 0.132940450000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 73 - 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