# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/49581b85-43ea-46cf-9a25-097fc0fd8ce9/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 Dy3TaO7 / Cmcm (63) / materials id 755461](https://mdr.nims.go.jp/datasets/a2a7b0fb-fca9-48b0-9c2c-aba537070def)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.245515220000000,    -3.620275090000000,     0.000000000000000 ] # a  - [     5.245515220000000,     3.620275090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.426711320000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.481667480000000,  0.062039180000000,  0.250000000000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.062039180000000,  0.481667480000000,  0.750000000000000 ]    mass: 162.500000  - symbol: Dy # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000  - symbol: Dy # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.937960820000000,  0.518332520000000,  0.250000000000000 ]    mass: 162.500000  - symbol: Dy # 6    coordinates: [  0.518332520000000,  0.937960820000000,  0.750000000000000 ]    mass: 162.500000  - symbol: Ta # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880  - symbol: Ta # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: O  # 9    coordinates: [  0.109786960000000,  0.154014860000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.154014860000000,  0.109786960000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.176215160000000,  0.564049720000000,  0.037372030000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.176215160000000,  0.564049720000000,  0.462627970000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.564049720000000,  0.176215160000000,  0.962627970000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.564049720000000,  0.176215160000000,  0.537372030000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.416197640000000,  0.583802360000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.583802360000000,  0.416197640000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.435950280000000,  0.823784840000000,  0.037372030000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.823784840000000,  0.435950280000000,  0.537372030000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.435950280000000,  0.823784840000000,  0.462627970000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.823784840000000,  0.435950280000000,  0.962627970000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.890213040000000,  0.845985140000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.845985140000000,  0.890213040000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.095319521349135,    -0.138111051665966,     0.000000000000000 ] # a*  - [     0.095319521349135,     0.138111051665966,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134649100646610 ] # c*unit_cell:  lattice:  - [    10.491030439999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.240550180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.426711320000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.771853330000000,  0.290185850000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.771853330000000,  0.709814150000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.228146670000000,  0.290185850000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.228146670000000,  0.709814150000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Dy # 7    coordinates: [  0.271853330000000,  0.790185850000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 8    coordinates: [  0.271853330000000,  0.209814150000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 11    coordinates: [  0.728146670000000,  0.790185850000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 12    coordinates: [  0.728146670000000,  0.209814150000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 6  - symbol: Ta # 13    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 13  - symbol: Ta # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.631900910000000,  0.522113950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.631900910000000,  0.477886050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.870132440000000,  0.693917280000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.870132440000000,  0.693917280000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.870132440000000,  0.306082720000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.870132440000000,  0.306082720000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.583802360000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.416197640000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.129867560000000,  0.693917280000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.129867560000000,  0.306082720000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.129867560000000,  0.693917280000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.129867560000000,  0.306082720000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.368099090000000,  0.477886050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.368099090000000,  0.522113950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.131900910000000,  0.022113950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.131900910000000,  0.977886050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.370132440000000,  0.193917280000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.370132440000000,  0.193917280000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.370132440000000,  0.806082720000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.370132440000000,  0.806082720000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 37    coordinates: [  0.500000000000000,  0.083802360000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.916197640000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 39    coordinates: [  0.629867560000000,  0.193917280000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 40    coordinates: [  0.629867560000000,  0.806082720000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 41    coordinates: [  0.629867560000000,  0.193917280000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 42    coordinates: [  0.629867560000000,  0.806082720000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 43    coordinates: [  0.868099090000000,  0.977886050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 44    coordinates: [  0.868099090000000,  0.022113950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    10.491030439999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.481100359999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.426711320000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.771853330000000,  0.145092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.771853330000000,  0.645092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.771853330000000,  0.354907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.771853330000000,  0.854907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 9    coordinates: [  0.228146670000000,  0.145092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 10    coordinates: [  0.228146670000000,  0.645092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 11    coordinates: [  0.228146670000000,  0.354907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 12    coordinates: [  0.228146670000000,  0.854907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 13    coordinates: [  0.271853330000000,  0.395092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 14    coordinates: [  0.271853330000000,  0.895092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 15    coordinates: [  0.271853330000000,  0.104907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 16    coordinates: [  0.271853330000000,  0.604907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 17    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 18    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 19    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 20    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 162.500000    reduced_to: 7  - symbol: Dy # 21    coordinates: [  0.728146670000000,  0.395092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 22    coordinates: [  0.728146670000000,  0.895092925000000,  0.250000000000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 23    coordinates: [  0.728146670000000,  0.104907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Dy # 24    coordinates: [  0.728146670000000,  0.604907075000000,  0.750000000000000 ]    mass: 162.500000    reduced_to: 11  - symbol: Ta # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 26    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 27    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 28    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 25  - symbol: Ta # 31    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: Ta # 32    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.631900910000000,  0.261056975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.631900910000000,  0.761056975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.631900910000000,  0.238943025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.631900910000000,  0.738943025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.870132440000000,  0.346958640000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.870132440000000,  0.846958640000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.870132440000000,  0.346958640000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.870132440000000,  0.846958640000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.870132440000000,  0.153041360000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.870132440000000,  0.653041360000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.870132440000000,  0.153041360000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.870132440000000,  0.653041360000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.291901180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.791901180000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.208098820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.708098820000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.129867560000000,  0.346958640000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.129867560000000,  0.846958640000000,  0.037372030000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.129867560000000,  0.153041360000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.129867560000000,  0.653041360000000,  0.537372030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.129867560000000,  0.346958640000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.129867560000000,  0.846958640000000,  0.462627970000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.129867560000000,  0.153041360000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.129867560000000,  0.653041360000000,  0.962627970000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.368099090000000,  0.238943025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.368099090000000,  0.738943025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.368099090000000,  0.261056975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.368099090000000,  0.761056975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 59  - 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