# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5eb5395d-24d4-483c-8e7f-c3cfb9ce5b4c/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 BaCaI4 / P2/c (13) / materials id 753809](https://mdr.nims.go.jp/datasets/2192831e-8ab1-4d10-97dd-d84187c24d78) ## 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: "P2/c" number: 13 Hall_symbol: "-P 2yc"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.856180990000000, 0.000000000000000, -0.061714440000000 ] # a - [ 0.000000000000000, 8.151219299999999, 0.000000000000000 ] # b - [ -1.600186660000000, 0.000000000000000, 7.994183280000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.731105690000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.268894310000000, 0.750000000000000 ] mass: 137.327000 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.162199770000000, 0.250000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.837800230000000, 0.750000000000000 ] mass: 40.078000 - symbol: I # 5 coordinates: [ 0.248792170000000, 0.434354800000000, 0.396775340000000 ] mass: 126.904470 - symbol: I # 6 coordinates: [ 0.250853360000000, 0.063455300000000, 0.012863570000000 ] mass: 126.904470 - symbol: I # 7 coordinates: [ 0.248792170000000, 0.565645200000000, 0.896775340000000 ] mass: 126.904470 - symbol: I # 8 coordinates: [ 0.250853360000000, 0.936544700000000, 0.512863570000000 ] mass: 126.904470 - symbol: I # 9 coordinates: [ 0.749146640000000, 0.063455300000000, 0.487136430000000 ] mass: 126.904470 - symbol: I # 10 coordinates: [ 0.751207830000000, 0.434354800000000, 0.103224660000000 ] mass: 126.904470 - symbol: I # 11 coordinates: [ 0.749146640000000, 0.936544700000000, 0.987136430000000 ] mass: 126.904470 - symbol: I # 12 coordinates: [ 0.751207830000000, 0.565645200000000, 0.603224660000000 ] mass: 126.904470 reciprocal_lattice: # without 2pi - [ 0.127488777263633, 0.000000000000000, 0.025519284901481 ] # a* - [ 0.000000000000000, 0.122681032517430, 0.000000000000000 ] # b* - [ 0.000984202915987, 0.000000000000000, 0.125287959169344 ] # c*unit_cell: lattice: - [ 7.856180990000000, 0.000000000000000, -0.061714440000000 ] # a - [ 0.000000000000000, 8.151219299999999, 0.000000000000000 ] # b - [ -1.600186660000000, 0.000000000000000, 7.994183280000000 ] # c points: - symbol: Ba # 1 coordinates: [ 0.500000000000000, 0.731105690000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.268894310000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 2 - symbol: Ca # 3 coordinates: [ 0.000000000000000, 0.162199770000000, 0.250000000000000 ] mass: 40.078000 reduced_to: 3 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.837800230000000, 0.750000000000000 ] mass: 40.078000 reduced_to: 4 - symbol: I # 5 coordinates: [ 0.248792170000000, 0.434354800000000, 0.396775340000000 ] mass: 126.904470 reduced_to: 5 - symbol: I # 6 coordinates: [ 0.250853360000000, 0.063455300000000, 0.012863570000000 ] mass: 126.904470 reduced_to: 6 - symbol: I # 7 coordinates: [ 0.248792170000000, 0.565645200000000, 0.896775340000000 ] mass: 126.904470 reduced_to: 7 - symbol: I # 8 coordinates: [ 0.250853360000000, 0.936544700000000, 0.512863570000000 ] mass: 126.904470 reduced_to: 8 - symbol: I # 9 coordinates: [ 0.749146640000000, 0.063455300000000, 0.487136430000000 ] mass: 126.904470 reduced_to: 9 - symbol: I # 10 coordinates: [ 0.751207830000000, 0.434354800000000, 0.103224660000000 ] mass: 126.904470 reduced_to: 10 - symbol: I # 11 coordinates: [ 0.749146640000000, 0.936544700000000, 0.987136430000000 ] mass: 126.904470 reduced_to: 11 - symbol: I # 12 coordinates: [ 0.751207830000000, 0.565645200000000, 0.603224660000000 ] mass: 126.904470 reduced_to: 12supercell: lattice: - [ 23.568542970000003, 0.000000000000000, -0.185143320000000 ] # a - [ 0.000000000000000, 16.302438599999999, 0.000000000000000 ] # b - [ -3.200373320000000, 0.000000000000000, 15.988366559999999 ] # c points: - symbol: Ba # 1 coordinates: [ 0.166666666666667, 0.365552845000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.365552845000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.833333333333333, 0.365552845000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.166666666666667, 0.865552845000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.500000000000000, 0.865552845000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 6 coordinates: [ 0.833333333333333, 0.865552845000000, 0.125000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 7 coordinates: [ 0.166666666666667, 0.365552845000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 8 coordinates: [ 0.500000000000000, 0.365552845000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 9 coordinates: [ 0.833333333333333, 0.365552845000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 10 coordinates: [ 0.166666666666667, 0.865552845000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 11 coordinates: [ 0.500000000000000, 0.865552845000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 12 coordinates: [ 0.833333333333333, 0.865552845000000, 0.625000000000000 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 13 coordinates: [ 0.166666666666667, 0.134447155000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.134447155000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 15 coordinates: [ 0.833333333333333, 0.134447155000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 16 coordinates: [ 0.166666666666667, 0.634447155000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 17 coordinates: [ 0.500000000000000, 0.634447155000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 18 coordinates: [ 0.833333333333333, 0.634447155000000, 0.375000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 19 coordinates: [ 0.166666666666667, 0.134447155000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.134447155000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 21 coordinates: [ 0.833333333333333, 0.134447155000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 22 coordinates: [ 0.166666666666667, 0.634447155000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 23 coordinates: [ 0.500000000000000, 0.634447155000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ba # 24 coordinates: [ 0.833333333333333, 0.634447155000000, 0.875000000000000 ] mass: 137.327000 reduced_to: 13 - symbol: Ca # 25 coordinates: [ 0.000000000000000, 0.081099885000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 26 coordinates: [ 0.333333333333333, 0.081099885000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 27 coordinates: [ 0.666666666666667, 0.081099885000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 28 coordinates: [ 0.000000000000000, 0.581099885000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 29 coordinates: [ 0.333333333333333, 0.581099885000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 30 coordinates: [ 0.666666666666667, 0.581099885000000, 0.125000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 31 coordinates: [ 0.000000000000000, 0.081099885000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 32 coordinates: [ 0.333333333333333, 0.081099885000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 33 coordinates: [ 0.666666666666667, 0.081099885000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 34 coordinates: [ 0.000000000000000, 0.581099885000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 35 coordinates: [ 0.333333333333333, 0.581099885000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 36 coordinates: [ 0.666666666666667, 0.581099885000000, 0.625000000000000 ] mass: 40.078000 reduced_to: 25 - symbol: Ca # 37 coordinates: [ 0.000000000000000, 0.418900115000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 38 coordinates: [ 0.333333333333333, 0.418900115000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 39 coordinates: [ 0.666666666666667, 0.418900115000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 40 coordinates: [ 0.000000000000000, 0.918900115000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 41 coordinates: [ 0.333333333333333, 0.918900115000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - symbol: Ca # 42 coordinates: [ 0.666666666666667, 0.918900115000000, 0.375000000000000 ] mass: 40.078000 reduced_to: 37 - 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symbol: I # 115 coordinates: [ 0.250402610000000, 0.217177400000000, 0.551612330000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 116 coordinates: [ 0.583735943333333, 0.217177400000000, 0.551612330000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 117 coordinates: [ 0.917069276666667, 0.217177400000000, 0.551612330000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 118 coordinates: [ 0.250402610000000, 0.717177400000000, 0.551612330000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 119 coordinates: [ 0.583735943333333, 0.717177400000000, 0.551612330000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 120 coordinates: [ 0.917069276666667, 0.717177400000000, 0.551612330000000 ] mass: 126.904470 reduced_to: 109 - symbol: I # 121 coordinates: [ 0.249715546666667, 0.468272350000000, 0.493568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 122 coordinates: [ 0.583048880000000, 0.468272350000000, 0.493568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 123 coordinates: [ 0.916382213333333, 0.468272350000000, 0.493568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 124 coordinates: [ 0.249715546666667, 0.968272350000000, 0.493568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 125 coordinates: [ 0.583048880000000, 0.968272350000000, 0.493568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 126 coordinates: [ 0.916382213333333, 0.968272350000000, 0.493568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 127 coordinates: [ 0.249715546666667, 0.468272350000000, 0.993568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 128 coordinates: [ 0.583048880000000, 0.468272350000000, 0.993568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 129 coordinates: [ 0.916382213333333, 0.468272350000000, 0.993568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 130 coordinates: [ 0.249715546666667, 0.968272350000000, 0.993568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 131 coordinates: [ 0.583048880000000, 0.968272350000000, 0.993568215000000 ] mass: 126.904470 reduced_to: 121 - symbol: I # 132 coordinates: [ 0.916382213333333, 0.968272350000000, 0.993568215000000 ] mass: 126.904470 reduced_to: 121 - 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