# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f7333c7e-f57f-457a-9376-ced84758297d/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 Na2Te2O7 / Imma (74) / materials id 20254](https://mdr.nims.go.jp/datasets/07801016-bbbb-449b-8254-796528e970a2)

## 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: "Imma"  number: 74  Hall_symbol: "-I 2b 2"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.644094325000000,     5.083326440000000,     3.748703705000000 ] # a  - [     3.644094325000000,    -5.083326440000000,     3.748703705000000 ] # b  - [     3.644094325000000,     5.083326440000000,    -3.748703705000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.053761370000000,  0.224885420000000,  0.412569570000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.946238630000000,  0.358808200000000,  0.171124050000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.312315850000000,  0.641191800000000,  0.087430430000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.687684150000000,  0.775114580000000,  0.328875950000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.946238630000000,  0.775114580000000,  0.587430430000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.053761370000000,  0.641191800000000,  0.828875950000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.687684150000000,  0.358808200000000,  0.912569570000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.312315850000000,  0.224885420000000,  0.671124050000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.093217290000000,  0.843217290000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.906782710000000,  0.156782710000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.699039790000000,  0.280879970000000,  0.418159820000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.300960210000000,  0.719120030000000,  0.581840180000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.362720150000000,  0.280879970000000,  0.081840180000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.637279850000000,  0.719120030000000,  0.918159820000000 ]    mass: 15.999400  - symbol: Na # 15    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 17    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Te # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000  - symbol: Te # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000  - symbol: Te # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.098360789121385,     0.133379439760230 ] # a*  - [     0.137208303465087,     0.000000000000000,     0.133379439760230 ] # b*  - [     0.137208303465087,     0.098360789121385,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.288188650000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.166652879999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.497407410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.291846810000000,  0.120722760000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.291846810000000,  0.879277240000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.708153190000000,  0.379277240000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.708153190000000,  0.620722760000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.708153190000000,  0.879277240000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.708153190000000,  0.120722760000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.291846810000000,  0.620722760000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.291846810000000,  0.379277240000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.843217290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.000000000000000,  0.750000000000000,  0.156782710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.418159820000000,  0.280879970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.000000000000000,  0.581840180000000,  0.719120030000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.500000000000000,  0.581840180000000,  0.780879970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.418159820000000,  0.219120030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.791846810000000,  0.620722760000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.791846810000000,  0.379277240000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 17    coordinates: [  0.208153190000000,  0.879277240000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 18    coordinates: [  0.208153190000000,  0.120722760000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 19    coordinates: [  0.208153190000000,  0.379277240000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 20    coordinates: [  0.208153190000000,  0.620722760000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 21    coordinates: [  0.791846810000000,  0.120722760000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 22    coordinates: [  0.791846810000000,  0.879277240000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.750000000000000,  0.343217290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.250000000000000,  0.656782710000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.918159820000000,  0.780879970000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.081840180000000,  0.219120030000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.081840180000000,  0.280879970000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.918159820000000,  0.719120030000000 ]    mass: 15.999400    reduced_to: 14  - symbol: Na # 29    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 31    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 32    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Na # 33    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 29  - symbol: Na # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 30  - symbol: Na # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 31  - symbol: Na # 36    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 32  - symbol: Te # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 40    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 40  - symbol: Te # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 127.600000    reduced_to: 37  - symbol: Te # 42    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 127.600000    reduced_to: 38  - symbol: Te # 43    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 127.600000    reduced_to: 39  - symbol: Te # 44    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 127.600000    reduced_to: 40supercell:  lattice:  - [     7.288188650000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.333305759999998,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.497407410000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.291846810000000,  0.060361380000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.291846810000000,  0.560361380000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.291846810000000,  0.439638620000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.291846810000000,  0.939638620000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.708153190000000,  0.189638620000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.708153190000000,  0.689638620000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.708153190000000,  0.310361380000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.708153190000000,  0.810361380000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.708153190000000,  0.439638620000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.708153190000000,  0.939638620000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.708153190000000,  0.060361380000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.708153190000000,  0.560361380000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.291846810000000,  0.310361380000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.291846810000000,  0.810361380000000,  0.066961390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.291846810000000,  0.189638620000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.291846810000000,  0.689638620000000,  0.933038610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.000000000000000,  0.125000000000000,  0.843217290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.625000000000000,  0.843217290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.375000000000000,  0.156782710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.875000000000000,  0.156782710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.209079910000000,  0.280879970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.709079910000000,  0.280879970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.290920090000000,  0.719120030000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.790920090000000,  0.719120030000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.290920090000000,  0.780879970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.500000000000000,  0.790920090000000,  0.780879970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.209079910000000,  0.219120030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.709079910000000,  0.219120030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.791846810000000,  0.310361380000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.791846810000000,  0.810361380000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.791846810000000,  0.189638620000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 32    coordinates: [  0.791846810000000,  0.689638620000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 33    coordinates: [  0.208153190000000,  0.439638620000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 34    coordinates: [  0.208153190000000,  0.939638620000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 35    coordinates: [  0.208153190000000,  0.060361380000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 36    coordinates: [  0.208153190000000,  0.560361380000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 37    coordinates: [  0.208153190000000,  0.189638620000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.208153190000000,  0.689638620000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.208153190000000,  0.310361380000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 40    coordinates: [  0.208153190000000,  0.810361380000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 41    coordinates: [  0.791846810000000,  0.060361380000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 42    coordinates: [  0.791846810000000,  0.560361380000000,  0.566961390000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 43    coordinates: [  0.791846810000000,  0.439638620000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 44    coordinates: [  0.791846810000000,  0.939638620000000,  0.433038610000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.375000000000000,  0.343217290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.500000000000000,  0.875000000000000,  0.343217290000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.500000000000000,  0.125000000000000,  0.656782710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.625000000000000,  0.656782710000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.459079910000000,  0.780879970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.959079910000000,  0.780879970000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.500000000000000,  0.040920090000000,  0.219120030000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.540920090000000,  0.219120030000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.040920090000000,  0.280879970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.540920090000000,  0.280879970000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.459079910000000,  0.719120030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.959079910000000,  0.719120030000000 ]    mass: 15.999400    reduced_to: 27  - symbol: Na # 57    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 58    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 59    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 60    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 61    coordinates: [  0.750000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 62    coordinates: [  0.750000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 61  - symbol: Na # 63    coordinates: [  0.250000000000000,  0.375000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 64    coordinates: [  0.250000000000000,  0.875000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 63  - symbol: Na # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 66    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 57  - symbol: Na # 67    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 59  - symbol: Na # 68    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 59  - 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