# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5804252d-4932-4bf1-b6b3-c62008f363e1/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 NaSr2LaTi4O12 / P-42m (111) / materials id 694876](https://mdr.nims.go.jp/datasets/e1bd1024-49ab-4161-af3f-ff5ca18ff524)

## 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: "P-42m"  number: 111  Hall_symbol: "P -4 2"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.456051870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.456051870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.441465030000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.665900040000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.334099960000000 ]    mass: 22.989769  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.167133320000000 ]    mass: 87.620000  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.168007090000000 ]    mass: 87.620000  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.832866680000000 ]    mass: 87.620000  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.831992910000000 ]    mass: 87.620000  - symbol: La # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.665492140000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.334507860000000 ]    mass: 138.905470  - symbol: Ti # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.417298190000000 ]    mass: 47.867000  - symbol: Ti # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.582701810000000 ]    mass: 47.867000  - symbol: Ti # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.251948590000000 ]    mass: 47.867000  - symbol: Ti # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.417298190000000 ]    mass: 47.867000  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.582701810000000 ]    mass: 47.867000  - symbol: Ti # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.083915670000000 ]    mass: 47.867000  - symbol: Ti # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.251948590000000 ]    mass: 47.867000  - symbol: Ti # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.916084330000000 ]    mass: 47.867000  - symbol: Ti # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.083915670000000 ]    mass: 47.867000  - symbol: Ti # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.748051410000000 ]    mass: 47.867000  - symbol: Ti # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.916084330000000 ]    mass: 47.867000  - symbol: Ti # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.748051410000000 ]    mass: 47.867000  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.665398710000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.296697980000000,  0.703302020000000,  0.581384140000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.796831460000000,  0.796831460000000,  0.584039560000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.665398710000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.796831460000000,  0.203168540000000,  0.415960440000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.203168540000000,  0.203168540000000,  0.584039560000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.296697980000000,  0.296697980000000,  0.418615860000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.703302020000000,  0.296697980000000,  0.581384140000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.334601290000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.281455570000000,  0.718544430000000,  0.251446100000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.703302020000000,  0.703302020000000,  0.418615860000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.792198140000000,  0.792198140000000,  0.252922720000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.203168540000000,  0.796831460000000,  0.415960440000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.167884140000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.334601290000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.778376860000000,  0.221623140000000,  0.083576460000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.207801860000000,  0.207801860000000,  0.252922720000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.278567810000000,  0.278567810000000,  0.084175610000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.718544430000000,  0.281455570000000,  0.251446100000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.167884140000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.278567810000000,  0.721432190000000,  0.915824390000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.721432190000000,  0.721432190000000,  0.084175610000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.778376860000000,  0.778376860000000,  0.916423540000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.221623140000000,  0.778376860000000,  0.083576460000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.832115860000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.792198140000000,  0.207801860000000,  0.747077280000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.221623140000000,  0.221623140000000,  0.916423540000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.281455570000000,  0.281455570000000,  0.748553900000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.721432190000000,  0.278567810000000,  0.915824390000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.832115860000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.718544430000000,  0.718544430000000,  0.748553900000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.207801860000000,  0.792198140000000,  0.747077280000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.183282715015684,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.183282715015684,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.042659449770747 ] # c*unit_cell:  lattice:  - [     5.456051870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.456051870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.441465030000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.665900040000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.334099960000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.167133320000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.168007090000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.832866680000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.831992910000000 ]    mass: 87.620000    reduced_to: 9  - symbol: La # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.665492140000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.334507860000000 ]    mass: 138.905470    reduced_to: 12  - symbol: Ti # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.417298190000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.582701810000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.251948590000000 ]    mass: 47.867000    reduced_to: 15  - symbol: Ti # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.417298190000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.582701810000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.083915670000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.251948590000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.916084330000000 ]    mass: 47.867000    reduced_to: 20  - symbol: Ti # 21    coordinates: [  0.000000000000000,  0.500000000000000,  0.083915670000000 ]    mass: 47.867000    reduced_to: 21  - symbol: Ti # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.748051410000000 ]    mass: 47.867000    reduced_to: 22  - symbol: Ti # 23    coordinates: [  0.500000000000000,  0.000000000000000,  0.916084330000000 ]    mass: 47.867000    reduced_to: 23  - symbol: Ti # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.748051410000000 ]    mass: 47.867000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.665398710000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.296697980000000,  0.703302020000000,  0.581384140000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.796831460000000,  0.796831460000000,  0.584039560000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.500000000000000,  0.000000000000000,  0.665398710000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.796831460000000,  0.203168540000000,  0.415960440000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.203168540000000,  0.203168540000000,  0.584039560000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.296697980000000,  0.296697980000000,  0.418615860000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.703302020000000,  0.296697980000000,  0.581384140000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.334601290000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.281455570000000,  0.718544430000000,  0.251446100000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.703302020000000,  0.703302020000000,  0.418615860000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.792198140000000,  0.792198140000000,  0.252922720000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.203168540000000,  0.796831460000000,  0.415960440000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.167884140000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.334601290000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.778376860000000,  0.221623140000000,  0.083576460000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.207801860000000,  0.207801860000000,  0.252922720000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.278567810000000,  0.278567810000000,  0.084175610000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.718544430000000,  0.281455570000000,  0.251446100000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.167884140000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.278567810000000,  0.721432190000000,  0.915824390000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.721432190000000,  0.721432190000000,  0.084175610000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.778376860000000,  0.778376860000000,  0.916423540000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.221623140000000,  0.778376860000000,  0.083576460000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.500000000000000,  0.000000000000000,  0.832115860000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.792198140000000,  0.207801860000000,  0.747077280000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.221623140000000,  0.221623140000000,  0.916423540000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.281455570000000,  0.281455570000000,  0.748553900000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.721432190000000,  0.278567810000000,  0.915824390000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.000000000000000,  0.500000000000000,  0.832115860000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.718544430000000,  0.718544430000000,  0.748553900000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.207801860000000,  0.792198140000000,  0.747077280000000 ]    mass: 15.999400    reduced_to: 60supercell:  lattice:  - [     5.456051870000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.456051870000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.441465030000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.665900040000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.334099960000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Sr # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.167133320000000 ]    mass: 87.620000    reduced_to: 4  - symbol: Sr # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.168007090000000 ]    mass: 87.620000    reduced_to: 6  - symbol: Sr # 7    coordinates: [  0.000000000000000,  0.000000000000000,  0.832866680000000 ]    mass: 87.620000    reduced_to: 7  - symbol: Sr # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 8  - symbol: Sr # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.831992910000000 ]    mass: 87.620000    reduced_to: 9  - symbol: La # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.665492140000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.000000000000000,  0.000000000000000,  0.334507860000000 ]    mass: 138.905470    reduced_to: 12  - symbol: Ti # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.417298190000000 ]    mass: 47.867000    reduced_to: 13  - symbol: Ti # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.582701810000000 ]    mass: 47.867000    reduced_to: 14  - symbol: Ti # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.251948590000000 ]    mass: 47.867000    reduced_to: 15  - symbol: Ti # 16    coordinates: [  0.000000000000000,  0.500000000000000,  0.417298190000000 ]    mass: 47.867000    reduced_to: 16  - symbol: Ti # 17    coordinates: [  0.000000000000000,  0.500000000000000,  0.582701810000000 ]    mass: 47.867000    reduced_to: 17  - symbol: Ti # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.083915670000000 ]    mass: 47.867000    reduced_to: 18  - symbol: Ti # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.251948590000000 ]    mass: 47.867000    reduced_to: 19  - symbol: Ti # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.916084330000000 ]    mass: 47.867000    reduced_to: 20  - 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