# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9ead12f3-b247-4db6-9746-54b7e151d1ef/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 Sr3SiO5 / P4/ncc (130) / materials id 5487](https://mdr.nims.go.jp/datasets/ffb69c17-05ba-4672-a18f-8fdfae50a7b3)

## 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: "P4/ncc"  number: 130  Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.937011550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.937011550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.772932369999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.718012250000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.781987750000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.281987750000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.218012250000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.404074900000000,  0.661943700000000,  0.092900900000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.595925100000000,  0.338056300000000,  0.092900900000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.661943700000000,  0.404074900000000,  0.407099100000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.161943700000000,  0.095925100000000,  0.092900900000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.838056300000000,  0.904074900000000,  0.092900900000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.095925100000000,  0.161943700000000,  0.407099100000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.904074900000000,  0.838056300000000,  0.407099100000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.338056300000000,  0.595925100000000,  0.407099100000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.095925100000000,  0.838056300000000,  0.907099100000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.904074900000000,  0.161943700000000,  0.907099100000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.838056300000000,  0.095925100000000,  0.592900900000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.338056300000000,  0.404074900000000,  0.907099100000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.161943700000000,  0.904074900000000,  0.592900900000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.595925100000000,  0.661943700000000,  0.592900900000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.404074900000000,  0.338056300000000,  0.592900900000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.661943700000000,  0.595925100000000,  0.907099100000000 ]    mass: 15.999400  - symbol: Si # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500  - symbol: Si # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Si # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.490569120000000 ]    mass: 87.620000  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.009430880000000 ]    mass: 87.620000  - symbol: Sr # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.509430880000000 ]    mass: 87.620000  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.990569120000000 ]    mass: 87.620000  - symbol: Sr # 29    coordinates: [  0.689398900000000,  0.689398900000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 30    coordinates: [  0.810601100000000,  0.189398900000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 31    coordinates: [  0.189398900000000,  0.810601100000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 32    coordinates: [  0.310601100000000,  0.310601100000000,  0.250000000000000 ]    mass: 87.620000  - symbol: Sr # 33    coordinates: [  0.810601100000000,  0.810601100000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 34    coordinates: [  0.689398900000000,  0.310601100000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 35    coordinates: [  0.310601100000000,  0.689398900000000,  0.750000000000000 ]    mass: 87.620000  - symbol: Sr # 36    coordinates: [  0.189398900000000,  0.189398900000000,  0.750000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.144154293645367,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.144154293645367,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.092825236960065 ] # c*unit_cell:  lattice:  - [     6.937011550000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.937011550000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.772932369999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.718012250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.781987750000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.281987750000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.218012250000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.404074900000000,  0.661943700000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.595925100000000,  0.338056300000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.661943700000000,  0.404074900000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.161943700000000,  0.095925100000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.838056300000000,  0.904074900000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.095925100000000,  0.161943700000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.904074900000000,  0.838056300000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.338056300000000,  0.595925100000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.095925100000000,  0.838056300000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.904074900000000,  0.161943700000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.838056300000000,  0.095925100000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.338056300000000,  0.404074900000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.161943700000000,  0.904074900000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.595925100000000,  0.661943700000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.404074900000000,  0.338056300000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.661943700000000,  0.595925100000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Si # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 21  - symbol: Si # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 28.085500    reduced_to: 22  - symbol: Si # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 23  - symbol: Si # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 28.085500    reduced_to: 24  - symbol: Sr # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.490569120000000 ]    mass: 87.620000    reduced_to: 25  - symbol: Sr # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.009430880000000 ]    mass: 87.620000    reduced_to: 26  - symbol: Sr # 27    coordinates: [  0.500000000000000,  0.000000000000000,  0.509430880000000 ]    mass: 87.620000    reduced_to: 27  - symbol: Sr # 28    coordinates: [  0.000000000000000,  0.500000000000000,  0.990569120000000 ]    mass: 87.620000    reduced_to: 28  - symbol: Sr # 29    coordinates: [  0.689398900000000,  0.689398900000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 29  - symbol: Sr # 30    coordinates: [  0.810601100000000,  0.189398900000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 30  - symbol: Sr # 31    coordinates: [  0.189398900000000,  0.810601100000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.310601100000000,  0.310601100000000,  0.250000000000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.810601100000000,  0.810601100000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.689398900000000,  0.310601100000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.310601100000000,  0.689398900000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.189398900000000,  0.189398900000000,  0.750000000000000 ]    mass: 87.620000    reduced_to: 36supercell:  lattice:  - [    13.874023100000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.874023100000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.772932369999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.000000000000000,  0.250000000000000,  0.718012250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.250000000000000,  0.718012250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.000000000000000,  0.750000000000000,  0.718012250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.750000000000000,  0.718012250000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.781987750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.781987750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.781987750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.781987750000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 9    coordinates: [  0.250000000000000,  0.000000000000000,  0.281987750000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.750000000000000,  0.000000000000000,  0.281987750000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.500000000000000,  0.281987750000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.500000000000000,  0.281987750000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.000000000000000,  0.250000000000000,  0.218012250000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.500000000000000,  0.250000000000000,  0.218012250000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.750000000000000,  0.218012250000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 16    coordinates: [  0.500000000000000,  0.750000000000000,  0.218012250000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 17    coordinates: [  0.202037450000000,  0.330971850000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.702037450000000,  0.330971850000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.202037450000000,  0.830971850000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.702037450000000,  0.830971850000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.297962550000000,  0.169028150000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.797962550000000,  0.169028150000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.297962550000000,  0.669028150000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 24    coordinates: [  0.797962550000000,  0.669028150000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 25    coordinates: [  0.330971850000000,  0.202037450000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.830971850000000,  0.202037450000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.330971850000000,  0.702037450000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.830971850000000,  0.702037450000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.080971850000000,  0.047962550000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.580971850000000,  0.047962550000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.080971850000000,  0.547962550000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.580971850000000,  0.547962550000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.419028150000000,  0.452037450000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.919028150000000,  0.452037450000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.419028150000000,  0.952037450000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.919028150000000,  0.952037450000000,  0.092900900000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.047962550000000,  0.080971850000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.547962550000000,  0.080971850000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.047962550000000,  0.580971850000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.547962550000000,  0.580971850000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.452037450000000,  0.419028150000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.952037450000000,  0.419028150000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.452037450000000,  0.919028150000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.952037450000000,  0.919028150000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.169028150000000,  0.297962550000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.669028150000000,  0.297962550000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.169028150000000,  0.797962550000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.669028150000000,  0.797962550000000,  0.407099100000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.047962550000000,  0.419028150000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.547962550000000,  0.419028150000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.047962550000000,  0.919028150000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.547962550000000,  0.919028150000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.452037450000000,  0.080971850000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.952037450000000,  0.080971850000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.452037450000000,  0.580971850000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.952037450000000,  0.580971850000000,  0.907099100000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.419028150000000,  0.047962550000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 57  - 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symbol: O  # 66    coordinates: [  0.580971850000000,  0.452037450000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.080971850000000,  0.952037450000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.580971850000000,  0.952037450000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.297962550000000,  0.330971850000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.797962550000000,  0.330971850000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.297962550000000,  0.830971850000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.797962550000000,  0.830971850000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.202037450000000,  0.169028150000000,  0.592900900000000 ]    mass: 15.999400    reduced_to: 73  - 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