# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5a0eea0f-c412-4b9a-8175-f5dd80102d0c/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 UTiNb2O10 / Fddd (70) / materials id 556509](https://mdr.nims.go.jp/datasets/6b890dd9-665d-40a4-8b6c-4130c02a55dc)

## 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,     6.239932415000000,     8.429422024999999 ] # a  - [     3.632664965000000,     0.000000000000000,     8.429422024999999 ] # b  - [     3.632664965000000,     6.239932415000000,     0.000000000000000 ] # c  points:  - symbol: U  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 238.028910  - symbol: U  # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910  - symbol: Ti # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 47.867000  - symbol: Ti # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000  - symbol: Nb # 5    coordinates: [  0.026752010000000,  0.026752010000000,  0.473247990000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.776752010000000,  0.776752010000000,  0.223247990000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.473247990000000,  0.473247990000000,  0.026752010000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.223247990000000,  0.223247990000000,  0.776752010000000 ]    mass: 92.906380  - symbol: O  # 9    coordinates: [  0.701114860000000,  0.298885140000000,  0.701114860000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.951114860000000,  0.548885140000000,  0.951114860000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.948712250000000,  0.550728470000000,  0.350889870000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.607088780000000,  0.607088780000000,  0.392911220000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.100330590000000,  0.899110130000000,  0.699271530000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.699271530000000,  0.301287750000000,  0.100330590000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.298885140000000,  0.701114860000000,  0.298885140000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.550728470000000,  0.948712250000000,  0.149669410000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.548885140000000,  0.951114860000000,  0.548885140000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.899110130000000,  0.100330590000000,  0.301287750000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.149669410000000,  0.350889870000000,  0.550728470000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.133847340000000,  0.133847340000000,  0.366152660000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.366152660000000,  0.366152660000000,  0.133847340000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.857088780000000,  0.857088780000000,  0.642911220000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.392911220000000,  0.392911220000000,  0.607088780000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.116152660000000,  0.116152660000000,  0.883847340000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.642911220000000,  0.642911220000000,  0.857088780000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.883847340000000,  0.883847340000000,  0.116152660000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.350889870000000,  0.149669410000000,  0.948712250000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.301287750000000,  0.699271530000000,  0.899110130000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.137639998408166,     0.080129073000545,     0.059316047828321 ] # a*  - [     0.137639998408166,    -0.080129073000545,     0.059316047828321 ] # b*  - [     0.137639998408166,     0.080129073000545,    -0.059316047828321 ] # c*unit_cell:  lattice:  - [     7.265329930000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.479864830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.858844049999998 ] # c  points:  - symbol: U  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: U  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: U  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: U  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 238.028910    reduced_to: 1  - symbol: U  # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 238.028910    reduced_to: 2  - symbol: Ti # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 12    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 14    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Ti # 15    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 47.867000    reduced_to: 9  - symbol: Ti # 16    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 47.867000    reduced_to: 10  - symbol: Nb # 17    coordinates: [  0.750000000000000,  0.750000000000000,  0.026752010000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.776752010000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 19    coordinates: [  0.750000000000000,  0.250000000000000,  0.973247990000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.723247990000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Nb # 21    coordinates: [  0.750000000000000,  0.250000000000000,  0.526752010000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 22    coordinates: [  0.000000000000000,  0.500000000000000,  0.276752010000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 23    coordinates: [  0.750000000000000,  0.750000000000000,  0.473247990000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.223247990000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Nb # 25    coordinates: [  0.250000000000000,  0.750000000000000,  0.526752010000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.276752010000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.473247990000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 28    coordinates: [  0.500000000000000,  0.500000000000000,  0.223247990000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Nb # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.026752010000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 30    coordinates: [  0.500000000000000,  0.500000000000000,  0.776752010000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.973247990000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 32    coordinates: [  0.500000000000000,  0.000000000000000,  0.723247990000000 ]    mass: 92.906380    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.000000000000000,  0.701114860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.250000000000000,  0.451114860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.450809170000000,  0.649801060000000,  0.749720360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.107088780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.799190830000000,  0.899801060000000,  0.999720360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.700809170000000,  0.399801060000000,  0.000279640000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.500000000000000,  0.798885140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.049190830000000,  0.850198940000000,  0.749720360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.750000000000000,  0.548885140000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.700809170000000,  0.600198940000000,  0.999720360000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.950809170000000,  0.350198940000000,  0.750279640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.250000000000000,  0.750000000000000,  0.633847340000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.866152660000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.750000000000000,  0.857088780000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.892911220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.116152660000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.642911220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.500000000000000,  0.883847340000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.049190830000000,  0.649801060000000,  0.750279640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.299190830000000,  0.600198940000000,  0.000279640000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.201114860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 54    coordinates: [  0.250000000000000,  0.951114860000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 55    coordinates: [  0.450809170000000,  0.149801060000000,  0.249720360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.607088780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 57    coordinates: [  0.799190830000000,  0.399801060000000,  0.499720360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 58    coordinates: [  0.700809170000000,  0.899801060000000,  0.500279640000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 59    coordinates: [  0.500000000000000,  0.298885140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 60    coordinates: [  0.049190830000000,  0.350198940000000,  0.249720360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 61    coordinates: [  0.750000000000000,  0.048885140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 62    coordinates: [  0.700809170000000,  0.100198940000000,  0.499720360000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 63    coordinates: [  0.950809170000000,  0.850198940000000,  0.250279640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 64    coordinates: [  0.250000000000000,  0.250000000000000,  0.133847340000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 65    coordinates: [  0.250000000000000,  0.250000000000000,  0.366152660000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 66    coordinates: [  0.750000000000000,  0.250000000000000,  0.357088780000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.392911220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 68    coordinates: [  0.500000000000000,  0.000000000000000,  0.616152660000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 69    coordinates: [  0.750000000000000,  0.250000000000000,  0.142911220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.383847340000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 71    coordinates: [  0.049190830000000,  0.149801060000000,  0.250279640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 72    coordinates: [  0.299190830000000,  0.100198940000000,  0.500279640000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 73    coordinates: [  0.500000000000000,  0.701114860000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 74    coordinates: [  0.750000000000000,  0.451114860000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 75    coordinates: [  0.950809170000000,  0.649801060000000,  0.249720360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.607088780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 77    coordinates: [  0.299190830000000,  0.899801060000000,  0.499720360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 78    coordinates: [  0.200809170000000,  0.399801060000000,  0.500279640000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.798885140000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 80    coordinates: [  0.549190830000000,  0.850198940000000,  0.249720360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 81    coordinates: [  0.250000000000000,  0.548885140000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 82    coordinates: [  0.200809170000000,  0.600198940000000,  0.499720360000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 83    coordinates: [  0.450809170000000,  0.350198940000000,  0.250279640000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 84    coordinates: [  0.750000000000000,  0.750000000000000,  0.133847340000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 85    coordinates: [  0.750000000000000,  0.750000000000000,  0.366152660000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 86    coordinates: [  0.250000000000000,  0.750000000000000,  0.357088780000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 87    coordinates: [  0.500000000000000,  0.500000000000000,  0.392911220000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 88    coordinates: [  0.000000000000000,  0.500000000000000,  0.616152660000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 89    coordinates: [  0.250000000000000,  0.750000000000000,  0.142911220000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 90    coordinates: [  0.000000000000000,  0.500000000000000,  0.383847340000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 91    coordinates: [  0.549190830000000,  0.649801060000000,  0.250279640000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 92    coordinates: [  0.799190830000000,  0.600198940000000,  0.500279640000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 93    coordinates: [  0.500000000000000,  0.201114860000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 94    coordinates: [  0.750000000000000,  0.951114860000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 95    coordinates: [  0.950809170000000,  0.149801060000000,  0.749720360000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 96    coordinates: [  0.500000000000000,  0.000000000000000,  0.107088780000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 97    coordinates: [  0.299190830000000,  0.399801060000000,  0.999720360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 98    coordinates: [  0.200809170000000,  0.899801060000000,  0.000279640000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 99    coordinates: [  0.000000000000000,  0.298885140000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 100    coordinates: [  0.549190830000000,  0.350198940000000,  0.749720360000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 101    coordinates: [  0.250000000000000,  0.048885140000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - 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