# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/300e08b3-bd72-4b2d-a04d-8687a59dc2b6/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 Na10Be4Si4O17 / P-43m (215) / materials id 555606](https://mdr.nims.go.jp/datasets/6709e44f-d007-4982-94a4-a8dd27b5a6c4)

## 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-43m"  number: 215  Hall_symbol: "P -4 2 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.285747860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.285747860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.285747860000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.340527470000000,  0.659472530000000,  0.340527470000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.659472530000000,  0.659472530000000,  0.659472530000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.659472530000000,  0.340527470000000,  0.340527470000000 ]    mass: 22.989769  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 6    coordinates: [  0.340527470000000,  0.340527470000000,  0.659472530000000 ]    mass: 22.989769  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769  - symbol: Be # 11    coordinates: [  0.867128400000000,  0.867128400000000,  0.867128400000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.132871600000000,  0.867128400000000,  0.132871600000000 ]    mass: 9.012182  - symbol: Be # 13    coordinates: [  0.867128400000000,  0.132871600000000,  0.132871600000000 ]    mass: 9.012182  - symbol: Be # 14    coordinates: [  0.132871600000000,  0.132871600000000,  0.867128400000000 ]    mass: 9.012182  - symbol: Si # 15    coordinates: [  0.779757830000000,  0.779757830000000,  0.220242170000000 ]    mass: 28.085500  - symbol: Si # 16    coordinates: [  0.220242170000000,  0.220242170000000,  0.220242170000000 ]    mass: 28.085500  - symbol: Si # 17    coordinates: [  0.779757830000000,  0.220242170000000,  0.779757830000000 ]    mass: 28.085500  - symbol: Si # 18    coordinates: [  0.220242170000000,  0.779757830000000,  0.779757830000000 ]    mass: 28.085500  - symbol: O  # 19    coordinates: [  0.261192200000000,  0.999223100000000,  0.261192200000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.347385020000000,  0.652614980000000,  0.652614980000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.999223100000000,  0.738807800000000,  0.738807800000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.738807800000000,  0.999223100000000,  0.738807800000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000776900000000,  0.261192200000000,  0.738807800000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.999223100000000,  0.261192200000000,  0.261192200000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.261192200000000,  0.261192200000000,  0.999223100000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.652614980000000,  0.652614980000000,  0.347385020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.738807800000000,  0.261192200000000,  0.000776900000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.738807800000000,  0.738807800000000,  0.999223100000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.261192200000000,  0.000776900000000,  0.738807800000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.652614980000000,  0.347385020000000,  0.652614980000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.347385020000000,  0.347385020000000,  0.347385020000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.000776900000000,  0.738807800000000,  0.261192200000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.738807800000000,  0.000776900000000,  0.261192200000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.261192200000000,  0.738807800000000,  0.000776900000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.137254269460816,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.137254269460816,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.137254269460816 ] # c*unit_cell:  lattice:  - [     7.285747860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.285747860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.285747860000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.340527470000000,  0.659472530000000,  0.340527470000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.659472530000000,  0.659472530000000,  0.659472530000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.659472530000000,  0.340527470000000,  0.340527470000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.340527470000000,  0.340527470000000,  0.659472530000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.867128400000000,  0.867128400000000,  0.867128400000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.132871600000000,  0.867128400000000,  0.132871600000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.867128400000000,  0.132871600000000,  0.132871600000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.132871600000000,  0.132871600000000,  0.867128400000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.779757830000000,  0.779757830000000,  0.220242170000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.220242170000000,  0.220242170000000,  0.220242170000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.779757830000000,  0.220242170000000,  0.779757830000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.220242170000000,  0.779757830000000,  0.779757830000000 ]    mass: 28.085500    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.261192200000000,  0.999223100000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.347385020000000,  0.652614980000000,  0.652614980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.999223100000000,  0.738807800000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.738807800000000,  0.999223100000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000776900000000,  0.261192200000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.999223100000000,  0.261192200000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.261192200000000,  0.261192200000000,  0.999223100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.652614980000000,  0.652614980000000,  0.347385020000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.738807800000000,  0.261192200000000,  0.000776900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.738807800000000,  0.738807800000000,  0.999223100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.261192200000000,  0.000776900000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.652614980000000,  0.347385020000000,  0.652614980000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.347385020000000,  0.347385020000000,  0.347385020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000776900000000,  0.738807800000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.738807800000000,  0.000776900000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.261192200000000,  0.738807800000000,  0.000776900000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35supercell:  lattice:  - [     7.285747860000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.285747860000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.285747860000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.340527470000000,  0.659472530000000,  0.340527470000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.659472530000000,  0.659472530000000,  0.659472530000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.659472530000000,  0.340527470000000,  0.340527470000000 ]    mass: 22.989769    reduced_to: 4  - symbol: Na # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.340527470000000,  0.340527470000000,  0.659472530000000 ]    mass: 22.989769    reduced_to: 6  - symbol: Na # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 8  - symbol: Na # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 22.989769    reduced_to: 9  - symbol: Na # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 22.989769    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.867128400000000,  0.867128400000000,  0.867128400000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.132871600000000,  0.867128400000000,  0.132871600000000 ]    mass: 9.012182    reduced_to: 12  - symbol: Be # 13    coordinates: [  0.867128400000000,  0.132871600000000,  0.132871600000000 ]    mass: 9.012182    reduced_to: 13  - symbol: Be # 14    coordinates: [  0.132871600000000,  0.132871600000000,  0.867128400000000 ]    mass: 9.012182    reduced_to: 14  - symbol: Si # 15    coordinates: [  0.779757830000000,  0.779757830000000,  0.220242170000000 ]    mass: 28.085500    reduced_to: 15  - symbol: Si # 16    coordinates: [  0.220242170000000,  0.220242170000000,  0.220242170000000 ]    mass: 28.085500    reduced_to: 16  - symbol: Si # 17    coordinates: [  0.779757830000000,  0.220242170000000,  0.779757830000000 ]    mass: 28.085500    reduced_to: 17  - symbol: Si # 18    coordinates: [  0.220242170000000,  0.779757830000000,  0.779757830000000 ]    mass: 28.085500    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.261192200000000,  0.999223100000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.347385020000000,  0.652614980000000,  0.652614980000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.999223100000000,  0.738807800000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.738807800000000,  0.999223100000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000776900000000,  0.261192200000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.999223100000000,  0.261192200000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.261192200000000,  0.261192200000000,  0.999223100000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.652614980000000,  0.652614980000000,  0.347385020000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.738807800000000,  0.261192200000000,  0.000776900000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.738807800000000,  0.738807800000000,  0.999223100000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.261192200000000,  0.000776900000000,  0.738807800000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.652614980000000,  0.347385020000000,  0.652614980000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.347385020000000,  0.347385020000000,  0.347385020000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.000776900000000,  0.738807800000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.738807800000000,  0.000776900000000,  0.261192200000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.261192200000000,  0.738807800000000,  0.000776900000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 35displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0401270300000000,  0.0001936900000000, -0.0001936900000000 ]  - [   0.0021980300000000,  0.0000382800000000,  0.0031416900000000 ]  - [   0.0014067700000000, -0.0013814300000000, -0.0007194900000000 ]  - [   0.0021980300000000, -0.0031416900000000, -0.0000382800000000 ]  - [  -0.0006709300000000, -0.0017220800000000, -0.0035550600000000 ]  - [  -0.0012925400000000, -0.0000342000000000,  0.0000342000000000 ]  - [   0.0061268400000000,  0.0033306300000000, -0.0033306300000000 ]  - [   0.0014067700000000,  0.0007194900000000,  0.0013814300000000 ]  - [  -0.0006709300000000,  0.0035550600000000,  0.0017220800000000 ]  - [  -0.0005959000000000,  0.0007414400000000, -0.0007414400000000 ]  - [   0.0017252200000000,  0.0000885500000000, -0.0000919200000000 ]  - [   0.0025603100000000, -0.0078545100000000,  0.0078545100000000 ]  - [   0.0017252200000000,  0.0000919200000000, -0.0000885500000000 ]  - [   0.0001289300000000, -0.0002174100000000,  0.0002174100000000 ]  - [   0.0157595700000000,  0.0030097400000000, -0.0030097400000000 ]  - [  -0.0005469500000000,  0.0007798800000000,  0.0001436800000000 ]  - [   0.0017518700000000, -0.0002519500000000,  0.0002519500000000 ]  - [  -0.0005469500000000, -0.0001436800000000, -0.0007798800000000 ]  - [   0.0023904700000000,  0.0016051400000000, -0.0000407600000000 ]  - [   0.0036507800000000,  0.0001092900000000, -0.0002620200000000 ]  - [  -0.0008675300000000,  0.0002138000000000,  0.0010847700000000 ]  - [  -0.0008267500000000, -0.0001452000000000, -0.0003749000000000 ]  - [  -0.0010138200000000, -0.0001137400000000,  0.0001137400000000 ]  - [  -0.0008675300000000, -0.0010847700000000, -0.0002138000000000 ]  - [   0.0003947100000000,  0.0001965900000000, -0.0004060200000000 ]  - [   0.0151651700000000, -0.0006452600000000,  0.0006452600000000 ]  - [  -0.0008267500000000,  0.0003749000000000,  0.0001452000000000 ]  - [  -0.0034016600000000, -0.0010347800000000,  0.0012981000000000 ]  - [   0.0003947100000000,  0.0004060200000000, -0.0001965900000000 ]  - [  -0.0005961800000000,  0.0009046800000000, -0.0009046800000000 ]  - [   0.0036507800000000,  0.0002620200000000, -0.0001092900000000 ]  - [  -0.0077092700000000,  0.0015501300000000, -0.0015501300000000 ]  - [  -0.0034016600000000, -0.0012981000000000,  0.0010347800000000 ]  - [   0.0023904700000000,  0.0000407600000000, -0.0016051400000000 ]  - [  -0.0010622500000000,  0.0008568100000000, -0.0008568100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0390099700000000, -0.0003542200000000,  0.0003542200000000 ]  - [  -0.0022268400000000, -0.0000776100000000, -0.0031504100000000 ]  - [  -0.0014025500000000,  0.0013949400000000,  0.0007255000000000 ]  - [  -0.0022268400000000,  0.0031504100000000,  0.0000776100000000 ]  - [   0.0006396400000000,  0.0017195800000000,  0.0035487200000000 ]  - [   0.0013267600000000,  0.0000820700000000, -0.0000820700000000 ]  - [  -0.0061705400000000, -0.0033768500000000,  0.0033768500000000 ]  - [  -0.0014025500000000, -0.0007255000000000, -0.0013949400000000 ]  - 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