# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f790faf2-2ef7-4a35-b129-95a3dde383f2/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 Ho2O3 / Ia-3 (206) / materials id 812](https://mdr.nims.go.jp/datasets/df12e7a7-fa60-4966-bf06-1ea723de215f)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"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:  - [    -5.238605320000000,     5.238605320000000,     5.238605320000000 ] # a  - [     5.238605320000000,    -5.238605320000000,     5.238605320000000 ] # b  - [     5.238605320000000,     5.238605320000000,    -5.238605320000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.260490440000000,  0.771879890000000,  0.729412230000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.957532340000000,  0.728120110000000,  0.988610550000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.239509560000000,  0.968921790000000,  0.511389450000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.531078210000000,  0.770587770000000,  0.542467660000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.770587770000000,  0.542467660000000,  0.531078210000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.729412230000000,  0.260490440000000,  0.771879890000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.728120110000000,  0.988610550000000,  0.957532340000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.511389450000000,  0.239509560000000,  0.968921790000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.771879890000000,  0.729412230000000,  0.260490440000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.988610550000000,  0.957532340000000,  0.728120110000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.968921790000000,  0.511389450000000,  0.239509560000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.542467660000000,  0.531078210000000,  0.770587770000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.271879890000000,  0.011389450000000,  0.042467660000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.031078210000000,  0.488610550000000,  0.760490440000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.228120110000000,  0.270587770000000,  0.739509560000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.229412230000000,  0.457532340000000,  0.468921790000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.468921790000000,  0.229412230000000,  0.457532340000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.270587770000000,  0.739509560000000,  0.228120110000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.760490440000000,  0.031078210000000,  0.488610550000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.011389450000000,  0.042467660000000,  0.271879890000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.739509560000000,  0.228120110000000,  0.270587770000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.488610550000000,  0.760490440000000,  0.031078210000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.042467660000000,  0.271879890000000,  0.011389450000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.457532340000000,  0.468921790000000,  0.229412230000000 ]    mass: 15.999400  - symbol: Ho # 25    coordinates: [  0.782848250000000,  0.032848250000000,  0.750000000000000 ]    mass: 164.930320  - symbol: Ho # 26    coordinates: [  0.250000000000000,  0.717151750000000,  0.467151750000000 ]    mass: 164.930320  - symbol: Ho # 27    coordinates: [  0.467151750000000,  0.250000000000000,  0.717151750000000 ]    mass: 164.930320  - symbol: Ho # 28    coordinates: [  0.750000000000000,  0.782848250000000,  0.032848250000000 ]    mass: 164.930320  - symbol: Ho # 29    coordinates: [  0.032848250000000,  0.750000000000000,  0.782848250000000 ]    mass: 164.930320  - symbol: Ho # 30    coordinates: [  0.717151750000000,  0.467151750000000,  0.250000000000000 ]    mass: 164.930320  - symbol: Ho # 31    coordinates: [  0.282848250000000,  0.532848250000000,  0.750000000000000 ]    mass: 164.930320  - symbol: Ho # 32    coordinates: [  0.250000000000000,  0.217151750000000,  0.967151750000000 ]    mass: 164.930320  - symbol: Ho # 33    coordinates: [  0.967151750000000,  0.250000000000000,  0.217151750000000 ]    mass: 164.930320  - symbol: Ho # 34    coordinates: [  0.750000000000000,  0.282848250000000,  0.532848250000000 ]    mass: 164.930320  - symbol: Ho # 35    coordinates: [  0.532848250000000,  0.750000000000000,  0.282848250000000 ]    mass: 164.930320  - symbol: Ho # 36    coordinates: [  0.217151750000000,  0.967151750000000,  0.250000000000000 ]    mass: 164.930320  - symbol: Ho # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 38    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 164.930320  - symbol: Ho # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 164.930320  - symbol: Ho # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.095445251065411,     0.095445251065411 ] # a*  - [     0.095445251065411,     0.000000000000000,     0.095445251065411 ] # b*  - [     0.095445251065411,     0.095445251065411,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    10.477210639999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.477210639999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.477210639999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.620400840000000,  0.109011390000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.379599160000000,  0.609011390000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.620400840000000,  0.890988610000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.390988610000000,  0.151479050000000,  0.379599160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.151479050000000,  0.379599160000000,  0.390988610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.151479050000000,  0.620400840000000,  0.109011390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.609011390000000,  0.348520950000000,  0.379599160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.348520950000000,  0.620400840000000,  0.890988610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.109011390000000,  0.151479050000000,  0.620400840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.348520950000000,  0.379599160000000,  0.609011390000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.890988610000000,  0.348520950000000,  0.620400840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.379599160000000,  0.390988610000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.890988610000000,  0.151479050000000,  0.120400840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.609011390000000,  0.151479050000000,  0.879599160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.390988610000000,  0.348520950000000,  0.879599160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.348520950000000,  0.120400840000000,  0.109011390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.109011390000000,  0.348520950000000,  0.120400840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.348520950000000,  0.879599160000000,  0.390988610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.879599160000000,  0.609011390000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.151479050000000,  0.120400840000000,  0.890988610000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.879599160000000,  0.390988610000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.151479050000000,  0.879599160000000,  0.609011390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.120400840000000,  0.890988610000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.120400840000000,  0.109011390000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.120400840000000,  0.609011390000000,  0.651479050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.879599160000000,  0.109011390000000,  0.848520950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.120400840000000,  0.390988610000000,  0.848520950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.890988610000000,  0.651479050000000,  0.879599160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.651479050000000,  0.879599160000000,  0.890988610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.651479050000000,  0.120400840000000,  0.609011390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.109011390000000,  0.848520950000000,  0.879599160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.848520950000000,  0.120400840000000,  0.390988610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.609011390000000,  0.651479050000000,  0.120400840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.848520950000000,  0.879599160000000,  0.109011390000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.390988610000000,  0.848520950000000,  0.120400840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.879599160000000,  0.890988610000000,  0.651479050000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.390988610000000,  0.651479050000000,  0.620400840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 38    coordinates: [  0.109011390000000,  0.651479050000000,  0.379599160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 39    coordinates: [  0.890988610000000,  0.848520950000000,  0.379599160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 40    coordinates: [  0.848520950000000,  0.620400840000000,  0.609011390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 41    coordinates: [  0.609011390000000,  0.848520950000000,  0.620400840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.848520950000000,  0.379599160000000,  0.890988610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 43    coordinates: [  0.379599160000000,  0.109011390000000,  0.651479050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 44    coordinates: [  0.651479050000000,  0.620400840000000,  0.390988610000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 45    coordinates: [  0.379599160000000,  0.890988610000000,  0.848520950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 46    coordinates: [  0.651479050000000,  0.379599160000000,  0.109011390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 47    coordinates: [  0.620400840000000,  0.390988610000000,  0.651479050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 48    coordinates: [  0.620400840000000,  0.609011390000000,  0.848520950000000 ]    mass: 15.999400    reduced_to: 24  - symbol: Ho # 49    coordinates: [  0.000000000000000,  0.750000000000000,  0.032848250000000 ]    mass: 164.930320    reduced_to: 49  - symbol: Ho # 50    coordinates: [  0.467151750000000,  0.000000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 50  - symbol: Ho # 51    coordinates: [  0.250000000000000,  0.467151750000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 51  - symbol: Ho # 52    coordinates: [  0.032848250000000,  0.000000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 52  - symbol: Ho # 53    coordinates: [  0.750000000000000,  0.032848250000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 53  - symbol: Ho # 54    coordinates: [  0.000000000000000,  0.250000000000000,  0.467151750000000 ]    mass: 164.930320    reduced_to: 54  - symbol: Ho # 55    coordinates: [  0.500000000000000,  0.250000000000000,  0.032848250000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 56    coordinates: [  0.467151750000000,  0.500000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 56  - symbol: Ho # 57    coordinates: [  0.750000000000000,  0.467151750000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 57  - symbol: Ho # 58    coordinates: [  0.032848250000000,  0.500000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 58  - symbol: Ho # 59    coordinates: [  0.250000000000000,  0.032848250000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 59  - symbol: Ho # 60    coordinates: [  0.500000000000000,  0.750000000000000,  0.467151750000000 ]    mass: 164.930320    reduced_to: 60  - symbol: Ho # 61    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 61  - symbol: Ho # 62    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 62  - symbol: Ho # 63    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 63  - symbol: Ho # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 64  - symbol: Ho # 65    coordinates: [  0.500000000000000,  0.250000000000000,  0.532848250000000 ]    mass: 164.930320    reduced_to: 49  - symbol: Ho # 66    coordinates: [  0.967151750000000,  0.500000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 50  - symbol: Ho # 67    coordinates: [  0.750000000000000,  0.967151750000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 51  - symbol: Ho # 68    coordinates: [  0.532848250000000,  0.500000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 52  - symbol: Ho # 69    coordinates: [  0.250000000000000,  0.532848250000000,  0.500000000000000 ]    mass: 164.930320    reduced_to: 53  - symbol: Ho # 70    coordinates: [  0.500000000000000,  0.750000000000000,  0.967151750000000 ]    mass: 164.930320    reduced_to: 54  - symbol: Ho # 71    coordinates: [  0.000000000000000,  0.750000000000000,  0.532848250000000 ]    mass: 164.930320    reduced_to: 55  - symbol: Ho # 72    coordinates: [  0.967151750000000,  0.000000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 56  - symbol: Ho # 73    coordinates: [  0.250000000000000,  0.967151750000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 57  - symbol: Ho # 74    coordinates: [  0.532848250000000,  0.000000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 58  - symbol: Ho # 75    coordinates: [  0.750000000000000,  0.532848250000000,  0.000000000000000 ]    mass: 164.930320    reduced_to: 59  - symbol: Ho # 76    coordinates: [  0.000000000000000,  0.250000000000000,  0.967151750000000 ]    mass: 164.930320    reduced_to: 60  - symbol: Ho # 77    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 61  - symbol: Ho # 78    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 62  - symbol: Ho # 79    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 164.930320    reduced_to: 63  - symbol: Ho # 80    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 164.930320    reduced_to: 64supercell:  lattice:  - [    10.477210639999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.477210639999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.477210639999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.620400840000000,  0.109011390000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.379599160000000,  0.609011390000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.620400840000000,  0.890988610000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.390988610000000,  0.151479050000000,  0.379599160000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.151479050000000,  0.379599160000000,  0.390988610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.151479050000000,  0.620400840000000,  0.109011390000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.609011390000000,  0.348520950000000,  0.379599160000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.348520950000000,  0.620400840000000,  0.890988610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.109011390000000,  0.151479050000000,  0.620400840000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.348520950000000,  0.379599160000000,  0.609011390000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.890988610000000,  0.348520950000000,  0.620400840000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.379599160000000,  0.390988610000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.890988610000000,  0.151479050000000,  0.120400840000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.609011390000000,  0.151479050000000,  0.879599160000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.390988610000000,  0.348520950000000,  0.879599160000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.348520950000000,  0.120400840000000,  0.109011390000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.109011390000000,  0.348520950000000,  0.120400840000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.348520950000000,  0.879599160000000,  0.390988610000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.879599160000000,  0.609011390000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.151479050000000,  0.120400840000000,  0.890988610000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.879599160000000,  0.390988610000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.151479050000000,  0.879599160000000,  0.609011390000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.120400840000000,  0.890988610000000,  0.151479050000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.120400840000000,  0.109011390000000,  0.348520950000000 ]    mass: 15.999400    reduced_to: 24  - 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