# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4ae780f4-cd76-49c4-b208-6a1e257b4870/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 As2O3 / Fd-3m (227) / materials id 2184](https://mdr.nims.go.jp/datasets/f5e1220f-0981-48f0-be0f-2faf77d4915c)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -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,     5.495409505000000,     5.495409505000000 ] # a  - [     5.495409505000000,     0.000000000000000,     5.495409505000000 ] # b  - [     5.495409505000000,     5.495409505000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.072573120000000,  0.427426880000000,  0.072573120000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.822573120000000,  0.177426880000000,  0.822573120000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.072573120000000,  0.072573120000000,  0.427426880000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.072573120000000,  0.427426880000000,  0.427426880000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.427426880000000,  0.072573120000000,  0.072573120000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.427426880000000,  0.427426880000000,  0.072573120000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.177426880000000,  0.177426880000000,  0.822573120000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.822573120000000,  0.822573120000000,  0.177426880000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.427426880000000,  0.072573120000000,  0.427426880000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.822573120000000,  0.177426880000000,  0.177426880000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.177426880000000,  0.822573120000000,  0.822573120000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.177426880000000,  0.822573120000000,  0.177426880000000 ]    mass: 15.999400  - symbol: As # 13    coordinates: [  0.936079670000000,  0.354640110000000,  0.354640110000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.895359890000000,  0.895359890000000,  0.895359890000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.895359890000000,  0.313920330000000,  0.895359890000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.895359890000000,  0.895359890000000,  0.313920330000000 ]    mass: 74.921600  - symbol: As # 17    coordinates: [  0.354640110000000,  0.936079670000000,  0.354640110000000 ]    mass: 74.921600  - symbol: As # 18    coordinates: [  0.354640110000000,  0.354640110000000,  0.936079670000000 ]    mass: 74.921600  - symbol: As # 19    coordinates: [  0.354640110000000,  0.354640110000000,  0.354640110000000 ]    mass: 74.921600  - symbol: As # 20    coordinates: [  0.313920330000000,  0.895359890000000,  0.895359890000000 ]    mass: 74.921600  reciprocal_lattice: # without 2pi  - [    -0.090985030241163,     0.090985030241163,     0.090985030241163 ] # a*  - [     0.090985030241163,    -0.090985030241163,     0.090985030241163 ] # b*  - [     0.090985030241163,     0.090985030241163,    -0.090985030241163 ] # c*unit_cell:  lattice:  - [    10.990819009999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.990819009999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.990819009999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.572573120000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.822573120000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.572573120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.427426880000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.072573120000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.927426880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.177426880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.822573120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.927426880000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.177426880000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.822573120000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.177426880000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.072573120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.322573120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.072573120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.427426880000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.072573120000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.427426880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.677426880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.322573120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.427426880000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.177426880000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.822573120000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.677426880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.572573120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.822573120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.250000000000000,  0.072573120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 28    coordinates: [  0.927426880000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 29    coordinates: [  0.572573120000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 30    coordinates: [  0.250000000000000,  0.250000000000000,  0.427426880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.500000000000000,  0.677426880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.322573120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.927426880000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.677426880000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 35    coordinates: [  0.322573120000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.177426880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 37    coordinates: [  0.250000000000000,  0.072573120000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.000000000000000,  0.322573120000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.572573120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.927426880000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 41    coordinates: [  0.572573120000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.250000000000000,  0.750000000000000,  0.927426880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.000000000000000,  0.177426880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.000000000000000,  0.000000000000000,  0.822573120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.427426880000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.677426880000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 47    coordinates: [  0.322573120000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.677426880000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: As # 49    coordinates: [  0.354640110000000,  0.645359890000000,  0.645359890000000 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 50    coordinates: [  0.895359890000000,  0.395359890000000,  0.395359890000000 ]    mass: 74.921600    reduced_to: 50  - symbol: As # 51    coordinates: [  0.604640110000000,  0.395359890000000,  0.104640110000000 ]    mass: 74.921600    reduced_to: 51  - symbol: As # 52    coordinates: [  0.604640110000000,  0.104640110000000,  0.395359890000000 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 53    coordinates: [  0.645359890000000,  0.354640110000000,  0.645359890000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 54    coordinates: [  0.645359890000000,  0.645359890000000,  0.354640110000000 ]    mass: 74.921600    reduced_to: 54  - symbol: As # 55    coordinates: [  0.354640110000000,  0.354640110000000,  0.354640110000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 56    coordinates: [  0.895359890000000,  0.104640110000000,  0.104640110000000 ]    mass: 74.921600    reduced_to: 56  - symbol: As # 57    coordinates: [  0.354640110000000,  0.145359890000000,  0.145359890000000 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 58    coordinates: [  0.895359890000000,  0.895359890000000,  0.895359890000000 ]    mass: 74.921600    reduced_to: 50  - symbol: As # 59    coordinates: [  0.604640110000000,  0.895359890000000,  0.604640110000000 ]    mass: 74.921600    reduced_to: 51  - symbol: As # 60    coordinates: [  0.604640110000000,  0.604640110000000,  0.895359890000000 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 61    coordinates: [  0.645359890000000,  0.854640110000000,  0.145359890000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 62    coordinates: [  0.645359890000000,  0.145359890000000,  0.854640110000000 ]    mass: 74.921600    reduced_to: 54  - symbol: As # 63    coordinates: [  0.354640110000000,  0.854640110000000,  0.854640110000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 64    coordinates: [  0.895359890000000,  0.604640110000000,  0.604640110000000 ]    mass: 74.921600    reduced_to: 56  - symbol: As # 65    coordinates: [  0.854640110000000,  0.645359890000000,  0.145359890000000 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 66    coordinates: [  0.395359890000000,  0.395359890000000,  0.895359890000000 ]    mass: 74.921600    reduced_to: 50  - symbol: As # 67    coordinates: [  0.104640110000000,  0.395359890000000,  0.604640110000000 ]    mass: 74.921600    reduced_to: 51  - symbol: As # 68    coordinates: [  0.104640110000000,  0.104640110000000,  0.895359890000000 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 69    coordinates: [  0.145359890000000,  0.354640110000000,  0.145359890000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 70    coordinates: [  0.145359890000000,  0.645359890000000,  0.854640110000000 ]    mass: 74.921600    reduced_to: 54  - symbol: As # 71    coordinates: [  0.854640110000000,  0.354640110000000,  0.854640110000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 72    coordinates: [  0.395359890000000,  0.104640110000000,  0.604640110000000 ]    mass: 74.921600    reduced_to: 56  - symbol: As # 73    coordinates: [  0.854640110000000,  0.145359890000000,  0.645359890000000 ]    mass: 74.921600    reduced_to: 49  - symbol: As # 74    coordinates: [  0.395359890000000,  0.895359890000000,  0.395359890000000 ]    mass: 74.921600    reduced_to: 50  - symbol: As # 75    coordinates: [  0.104640110000000,  0.895359890000000,  0.104640110000000 ]    mass: 74.921600    reduced_to: 51  - symbol: As # 76    coordinates: [  0.104640110000000,  0.604640110000000,  0.395359890000000 ]    mass: 74.921600    reduced_to: 52  - symbol: As # 77    coordinates: [  0.145359890000000,  0.854640110000000,  0.645359890000000 ]    mass: 74.921600    reduced_to: 53  - symbol: As # 78    coordinates: [  0.145359890000000,  0.145359890000000,  0.354640110000000 ]    mass: 74.921600    reduced_to: 54  - symbol: As # 79    coordinates: [  0.854640110000000,  0.854640110000000,  0.354640110000000 ]    mass: 74.921600    reduced_to: 55  - symbol: As # 80    coordinates: [  0.395359890000000,  0.604640110000000,  0.104640110000000 ]    mass: 74.921600    reduced_to: 56supercell:  lattice:  - [    10.990819009999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.990819009999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.990819009999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.750000000000000,  0.572573120000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.822573120000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.572573120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.427426880000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.072573120000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.927426880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.177426880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.822573120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.750000000000000,  0.927426880000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.177426880000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.822573120000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.177426880000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.750000000000000,  0.072573120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.322573120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 15    coordinates: [  0.750000000000000,  0.750000000000000,  0.072573120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 16    coordinates: [  0.427426880000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 17    coordinates: [  0.072573120000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.750000000000000,  0.427426880000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.677426880000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.000000000000000,  0.322573120000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.750000000000000,  0.427426880000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.177426880000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.822573120000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.500000000000000,  0.677426880000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.572573120000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.822573120000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 2  - 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