# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e42c3096-9641-40f1-86f2-7d02a1002d4b/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 Na2O / Fm-3m (225) / materials id 2352](https://mdr.nims.go.jp/datasets/ded52aad-0b85-4f8f-b2f1-7241b2115a3a)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Fm-3m"  number: 225  Hall_symbol: "-F 4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     2.764551775000000,     2.764551775000000 ] # a  - [     2.764551775000000,     0.000000000000000,     2.764551775000000 ] # b  - [     2.764551775000000,     2.764551775000000,     0.000000000000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: Na # 2    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769  reciprocal_lattice: # without 2pi  - [    -0.180861145203186,     0.180861145203186,     0.180861145203186 ] # a*  - [     0.180861145203186,    -0.180861145203186,     0.180861145203186 ] # b*  - [     0.180861145203186,     0.180861145203186,    -0.180861145203186 ] # c*unit_cell:  lattice:  - [     5.529103550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.529103550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.529103550000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Na # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 8    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 22.989769    reduced_to: 6supercell:  lattice:  - [    11.058207100000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.058207100000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.058207100000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 11    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 12    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 17    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 18    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 19    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 21    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 23    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 24    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 1  - symbol: Na # 33    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 34    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 35    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 36    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 37    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 38    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 39    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 40    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 41    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 42    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 45    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 46    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 48    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 49    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 50    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 52    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 53    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 54    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 55    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 56    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 57    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 58    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 59    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 60    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 61    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 62    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 63    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 64    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 65    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 66    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 67    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 68    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 69    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 70    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 71    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 72    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 73    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 74    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 75    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 76    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 77    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 78    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 79    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 80    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 81    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 82    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 83    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 84    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 85    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 86    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 87    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 88    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 22.989769    reduced_to: 33  - symbol: Na # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41  - symbol: Na # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 22.989769    reduced_to: 41born_effective_charge:- # 1 (O)  - [ -1.799769970000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000, -1.799769970000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -1.799769970000000 ]- # 2 (Na)  - [  0.899884980000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.899884980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.899884980000000 ]- # 3 (Na)  - [  0.899884980000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.899884980000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.899884980000000 ]dielectric_constant:  - [  3.265625620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.265625620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.265625620000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0525683300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0026150500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013133000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014794000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0013133000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0014794000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0004181200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0004369400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0022528600000000, -0.0000045100000000, -0.0000045100000000 ]  - [   0.0012594400000000,  0.0000012600000000,  0.0000012600000000 ]  - [  -0.0022528600000000,  0.0000045100000000, -0.0000045100000000 ]  - [   0.0012594400000000, -0.0000012600000000,  0.0000012600000000 ]  - [  -0.0022528600000000, -0.0000045100000000,  0.0000045100000000 ]  - [   0.0012594400000000,  0.0000012600000000, -0.0000012600000000 ]  - [  -0.0022528600000000,  0.0000045100000000,  0.0000045100000000 ]  - [   0.0012594400000000, -0.0000012600000000, -0.0000012600000000 ]  - [   0.0023751800000000,  0.0000000000000000,  0.0037666300000000 ]  - [   0.0023758500000000,  0.0000000000000000, -0.0037447800000000 ]  - [  -0.0000280200000000,  0.0000000000000000,  0.0004749600000000 ]  - [  -0.0000251800000000,  0.0000000000000000, -0.0004717000000000 ]  - [   0.0023751800000000,  0.0000000000000000, -0.0037666300000000 ]  - [   0.0023758500000000,  0.0000000000000000,  0.0037447800000000 ]  - [  -0.0000280200000000,  0.0000000000000000, -0.0004749600000000 ]  - 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