# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/671f4fc7-0c07-4722-9182-da29827ef59b/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 Ba4P2O / Cmce (64) / materials id 28164](https://mdr.nims.go.jp/datasets/79faf904-12f0-4783-a44b-8491051ee434) ## 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: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.176668590000000, 0.823331410000000, 0.068199160000000 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.823331410000000, 0.176668590000000, 0.931800840000000 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.729246730000000, 0.770753270000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 12 coordinates: [ 0.770753270000000, 0.729246730000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 13 coordinates: [ 0.270753270000000, 0.229246730000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.229246730000000, 0.270753270000000, 0.250000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.140416016035015, -0.061231239427906, 0.000000000000000 ] # a* - [ 0.140416016035015, 0.061231239427906, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.132665106796532 ] # c*unit_cell: lattice: - [ 7.121694720000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.331532880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.537777070000000 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: P # 5 coordinates: [ 0.000000000000000, 0.865918190000000, 0.474228560000000 ] mass: 30.973762 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.500000000000000, 0.634081810000000, 0.525771440000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.000000000000000, 0.634081810000000, 0.974228560000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.865918190000000, 0.025771440000000 ] mass: 30.973762 reduced_to: 8 - 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symbol: Ba # 27 coordinates: [ 0.750000000000000, 0.479246730000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 19 - symbol: Ba # 28 coordinates: [ 0.250000000000000, 0.020753270000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 20supercell: lattice: - [ 14.243389440000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.331532880000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.075554139999999 ] # c points: - symbol: O # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 5 - 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symbol: P # 42 coordinates: [ 0.750000000000000, 0.134081810000000, 0.487114280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 43 coordinates: [ 0.250000000000000, 0.134081810000000, 0.987114280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 44 coordinates: [ 0.750000000000000, 0.134081810000000, 0.987114280000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 45 coordinates: [ 0.000000000000000, 0.365918190000000, 0.012885720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 46 coordinates: [ 0.500000000000000, 0.365918190000000, 0.012885720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 47 coordinates: [ 0.000000000000000, 0.365918190000000, 0.512885720000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 48 coordinates: [ 0.500000000000000, 0.365918190000000, 0.512885720000000 ] mass: 30.973762 reduced_to: 29 - symbol: Ba # 49 coordinates: [ 0.250000000000000, 0.823331410000000, 0.215900420000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 50 coordinates: [ 0.750000000000000, 0.823331410000000, 0.215900420000000 ] mass: 137.327000 reduced_to: 49 - 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symbol: Ba # 69 coordinates: [ 0.375000000000000, 0.979246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.875000000000000, 0.979246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 71 coordinates: [ 0.375000000000000, 0.979246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 72 coordinates: [ 0.875000000000000, 0.979246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 73 coordinates: [ 0.125000000000000, 0.979246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.625000000000000, 0.979246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 75 coordinates: [ 0.125000000000000, 0.979246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 76 coordinates: [ 0.625000000000000, 0.979246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 77 coordinates: [ 0.375000000000000, 0.520753270000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 78 coordinates: [ 0.875000000000000, 0.520753270000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 79 coordinates: [ 0.375000000000000, 0.520753270000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 80 coordinates: [ 0.875000000000000, 0.520753270000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 81 coordinates: [ 0.000000000000000, 0.323331410000000, 0.215900420000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 82 coordinates: [ 0.500000000000000, 0.323331410000000, 0.215900420000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 83 coordinates: [ 0.000000000000000, 0.323331410000000, 0.715900420000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 84 coordinates: [ 0.500000000000000, 0.323331410000000, 0.715900420000000 ] mass: 137.327000 reduced_to: 49 - symbol: Ba # 85 coordinates: [ 0.250000000000000, 0.176668590000000, 0.284099580000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 86 coordinates: [ 0.750000000000000, 0.176668590000000, 0.284099580000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 87 coordinates: [ 0.250000000000000, 0.176668590000000, 0.784099580000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 88 coordinates: [ 0.750000000000000, 0.176668590000000, 0.784099580000000 ] mass: 137.327000 reduced_to: 53 - symbol: Ba # 89 coordinates: [ 0.250000000000000, 0.323331410000000, 0.034099580000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 90 coordinates: [ 0.750000000000000, 0.323331410000000, 0.034099580000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 91 coordinates: [ 0.250000000000000, 0.323331410000000, 0.534099580000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 92 coordinates: [ 0.750000000000000, 0.323331410000000, 0.534099580000000 ] mass: 137.327000 reduced_to: 57 - symbol: Ba # 93 coordinates: [ 0.000000000000000, 0.176668590000000, 0.465900420000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 94 coordinates: [ 0.500000000000000, 0.176668590000000, 0.465900420000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 95 coordinates: [ 0.000000000000000, 0.176668590000000, 0.965900420000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 96 coordinates: [ 0.500000000000000, 0.176668590000000, 0.965900420000000 ] mass: 137.327000 reduced_to: 61 - symbol: Ba # 97 coordinates: [ 0.375000000000000, 0.020753270000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 98 coordinates: [ 0.875000000000000, 0.020753270000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 99 coordinates: [ 0.375000000000000, 0.020753270000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 100 coordinates: [ 0.875000000000000, 0.020753270000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 65 - symbol: Ba # 101 coordinates: [ 0.125000000000000, 0.479246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 102 coordinates: [ 0.625000000000000, 0.479246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 103 coordinates: [ 0.125000000000000, 0.479246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 104 coordinates: [ 0.625000000000000, 0.479246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 105 coordinates: [ 0.375000000000000, 0.479246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 106 coordinates: [ 0.875000000000000, 0.479246730000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 107 coordinates: [ 0.375000000000000, 0.479246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 108 coordinates: [ 0.875000000000000, 0.479246730000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 109 coordinates: [ 0.125000000000000, 0.020753270000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 110 coordinates: [ 0.625000000000000, 0.020753270000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 111 coordinates: [ 0.125000000000000, 0.020753270000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 77 - symbol: Ba # 112 coordinates: [ 0.625000000000000, 0.020753270000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 77born_effective_charge:- # 1 (O) - [ -3.276211210000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -2.627612580000000, -0.259768170000000 ] - [ 0.000000000000000, 0.073909380000000, -3.339558630000000 ]- # 2 (O) - [ -3.276211210000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.627612580000000, 0.259768170000000 ] - [ -0.000000000000000, -0.073909380000000, -3.339558630000001 ]- # 3 (P) - [ -3.824975070000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.483624340000000, -0.399325310000000 ] - [ 0.000000000000000, 0.226683470000000, -4.123037260000000 ]- # 4 (P) - [ -3.824975070000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -3.483624340000000, -0.399325310000000 ] - [ 0.000000000000000, 0.226683470000000, -4.123037260000000 ]- # 5 (P) - [ -3.824975070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.483624340000000, 0.399325310000000 ] - [ -0.000000000000000, -0.226683470000000, -4.123037260000000 ]- # 6 (P) - 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