# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f24835c5-60a7-443f-b0ca-c166197c0d24/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 Na3Ca2TaO6 / Fddd (70) / materials id 18480](https://mdr.nims.go.jp/datasets/94926034-f2da-4d00-bc18-d5b883572e2c)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.719874000000000,     9.763341655000000 ] # a  - [     3.286825860000000,     0.000000000000000,     9.763341655000000 ] # b  - [     3.286825860000000,     4.719874000000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.286687540000000,  0.713312460000000,  0.286687540000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.713312460000000,  0.286687540000000,  0.713312460000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.963312460000000,  0.536687540000000,  0.963312460000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.536687540000000,  0.963312460000000,  0.536687540000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.784691100000000,  0.363279820000000,  0.205773000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.646256080000000,  0.205773000000000,  0.363279820000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.205773000000000,  0.646256080000000,  0.784691100000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.363279820000000,  0.784691100000000,  0.646256080000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.886720180000000,  0.465308900000000,  0.603743920000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.603743920000000,  0.044227000000000,  0.886720180000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.044227000000000,  0.603743920000000,  0.465308900000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.465308900000000,  0.886720180000000,  0.044227000000000 ]    mass: 15.999400  - symbol: Na # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 14    coordinates: [  0.413199610000000,  0.413199610000000,  0.086800390000000 ]    mass: 22.989769  - symbol: Na # 15    coordinates: [  0.163199610000000,  0.163199610000000,  0.836800390000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.836800390000000,  0.836800390000000,  0.163199610000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.086800390000000,  0.086800390000000,  0.413199610000000 ]    mass: 22.989769  - symbol: Ca # 19    coordinates: [  0.919462090000000,  0.919462090000000,  0.580537910000000 ]    mass: 40.078000  - symbol: Ca # 20    coordinates: [  0.580537910000000,  0.580537910000000,  0.919462090000000 ]    mass: 40.078000  - symbol: Ca # 21    coordinates: [  0.330537910000000,  0.330537910000000,  0.669462090000000 ]    mass: 40.078000  - symbol: Ca # 22    coordinates: [  0.669462090000000,  0.669462090000000,  0.330537910000000 ]    mass: 40.078000  - symbol: Ta # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880  - symbol: Ta # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [    -0.152122449225223,     0.105935031316514,     0.051211974103553 ] # a*  - [     0.152122449225223,    -0.105935031316514,     0.051211974103553 ] # b*  - [     0.152122449225223,     0.105935031316514,    -0.051211974103553 ] # c*unit_cell:  lattice:  - [     6.573651720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.439748000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.526683309999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.786687540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.213312460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.963312460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.536687540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.784526410000000,  0.495232050000000,  0.073985460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.784526410000000,  0.504767950000000,  0.926014540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.215473590000000,  0.495232050000000,  0.926014540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.215473590000000,  0.504767950000000,  0.073985460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.034526410000000,  0.245232050000000,  0.676014540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.465473590000000,  0.245232050000000,  0.823985460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.034526410000000,  0.254767950000000,  0.823985460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.465473590000000,  0.254767950000000,  0.676014540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.286687540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.713312460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.750000000000000,  0.463312460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.036687540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.784526410000000,  0.995232050000000,  0.573985460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.784526410000000,  0.004767950000000,  0.426014540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.215473590000000,  0.995232050000000,  0.426014540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.215473590000000,  0.004767950000000,  0.573985460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.034526410000000,  0.745232050000000,  0.176014540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.465473590000000,  0.745232050000000,  0.323985460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.034526410000000,  0.754767950000000,  0.323985460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.465473590000000,  0.754767950000000,  0.176014540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.786687540000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.213312460000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.963312460000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.250000000000000,  0.536687540000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.284526410000000,  0.495232050000000,  0.573985460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.284526410000000,  0.504767950000000,  0.426014540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.715473590000000,  0.495232050000000,  0.426014540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.715473590000000,  0.504767950000000,  0.573985460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.534526410000000,  0.245232050000000,  0.176014540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.965473590000000,  0.245232050000000,  0.323985460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.534526410000000,  0.254767950000000,  0.323985460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.965473590000000,  0.254767950000000,  0.176014540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.286687540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.713312460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.463312460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.250000000000000,  0.036687540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 41    coordinates: [  0.284526410000000,  0.995232050000000,  0.073985460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.284526410000000,  0.004767950000000,  0.926014540000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 43    coordinates: [  0.715473590000000,  0.995232050000000,  0.926014540000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.715473590000000,  0.004767950000000,  0.073985460000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 45    coordinates: [  0.534526410000000,  0.745232050000000,  0.676014540000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.965473590000000,  0.745232050000000,  0.823985460000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.534526410000000,  0.754767950000000,  0.823985460000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.965473590000000,  0.754767950000000,  0.676014540000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Na # 49    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.913199610000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.663199610000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.836800390000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 53    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.086800390000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.413199610000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.163199610000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 58    coordinates: [  0.500000000000000,  0.000000000000000,  0.336800390000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 59    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 60    coordinates: [  0.250000000000000,  0.750000000000000,  0.586800390000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 62    coordinates: [  0.250000000000000,  0.250000000000000,  0.413199610000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 63    coordinates: [  0.500000000000000,  0.500000000000000,  0.163199610000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.336800390000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.586800390000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Na # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 49  - symbol: Na # 68    coordinates: [  0.250000000000000,  0.750000000000000,  0.913199610000000 ]    mass: 22.989769    reduced_to: 50  - symbol: Na # 69    coordinates: [  0.500000000000000,  0.000000000000000,  0.663199610000000 ]    mass: 22.989769    reduced_to: 51  - symbol: Na # 70    coordinates: [  0.000000000000000,  0.000000000000000,  0.836800390000000 ]    mass: 22.989769    reduced_to: 52  - symbol: Na # 71    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 53  - symbol: Na # 72    coordinates: [  0.750000000000000,  0.750000000000000,  0.086800390000000 ]    mass: 22.989769    reduced_to: 54  - symbol: Ca # 73    coordinates: [  0.250000000000000,  0.250000000000000,  0.919462090000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 74    coordinates: [  0.750000000000000,  0.250000000000000,  0.080537910000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.830537910000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.669462090000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 77    coordinates: [  0.250000000000000,  0.750000000000000,  0.419462090000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 78    coordinates: [  0.750000000000000,  0.750000000000000,  0.580537910000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 79    coordinates: [  0.000000000000000,  0.000000000000000,  0.330537910000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 80    coordinates: [  0.500000000000000,  0.000000000000000,  0.169462090000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 81    coordinates: [  0.750000000000000,  0.250000000000000,  0.419462090000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 82    coordinates: [  0.250000000000000,  0.250000000000000,  0.580537910000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 83    coordinates: [  0.500000000000000,  0.500000000000000,  0.330537910000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 84    coordinates: [  0.000000000000000,  0.500000000000000,  0.169462090000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ca # 85    coordinates: [  0.750000000000000,  0.750000000000000,  0.919462090000000 ]    mass: 40.078000    reduced_to: 73  - symbol: Ca # 86    coordinates: [  0.250000000000000,  0.750000000000000,  0.080537910000000 ]    mass: 40.078000    reduced_to: 74  - symbol: Ca # 87    coordinates: [  0.500000000000000,  0.000000000000000,  0.830537910000000 ]    mass: 40.078000    reduced_to: 75  - symbol: Ca # 88    coordinates: [  0.000000000000000,  0.000000000000000,  0.669462090000000 ]    mass: 40.078000    reduced_to: 76  - symbol: Ta # 89    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 89  - symbol: Ta # 90    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 90  - symbol: Ta # 91    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 89  - symbol: Ta # 92    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 90  - symbol: Ta # 93    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 89  - symbol: Ta # 94    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 90  - symbol: Ta # 95    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 89  - symbol: Ta # 96    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 90supercell:  lattice:  - [     6.573651720000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.439748000000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.526683309999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.786687540000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.213312460000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.963312460000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.536687540000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.784526410000000,  0.495232050000000,  0.073985460000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.784526410000000,  0.504767950000000,  0.926014540000000 ]    mass: 15.999400    reduced_to: 6  - 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