# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/fd45d56a-ff5b-4a08-9359-9ff454a6df80/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 Sr(NO3)2 / Pa-3 (205) / materials id 4157](https://mdr.nims.go.jp/datasets/2ee65387-c6f5-41ce-ab1f-d8f6e956800e)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.746224240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.746224240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.746224240000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.340634280000000,  0.340634280000000,  0.340634280000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.340634280000000,  0.159365720000000,  0.840634280000000 ]    mass: 14.006700  - symbol: N  # 3    coordinates: [  0.159365720000000,  0.840634280000000,  0.340634280000000 ]    mass: 14.006700  - symbol: N  # 4    coordinates: [  0.840634280000000,  0.340634280000000,  0.159365720000000 ]    mass: 14.006700  - symbol: N  # 5    coordinates: [  0.659365720000000,  0.659365720000000,  0.659365720000000 ]    mass: 14.006700  - symbol: N  # 6    coordinates: [  0.159365720000000,  0.659365720000000,  0.840634280000000 ]    mass: 14.006700  - symbol: N  # 7    coordinates: [  0.840634280000000,  0.159365720000000,  0.659365720000000 ]    mass: 14.006700  - symbol: N  # 8    coordinates: [  0.659365720000000,  0.840634280000000,  0.159365720000000 ]    mass: 14.006700  - symbol: O  # 9    coordinates: [  0.769115600000000,  0.279171430000000,  0.026672500000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.220828570000000,  0.973327500000000,  0.269115600000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.230884400000000,  0.779171430000000,  0.473327500000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.269115600000000,  0.220828570000000,  0.973327500000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.269115600000000,  0.279171430000000,  0.473327500000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.473327500000000,  0.269115600000000,  0.279171430000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.279171430000000,  0.473327500000000,  0.269115600000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.220828570000000,  0.526672500000000,  0.769115600000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.973327500000000,  0.230884400000000,  0.720828570000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.720828570000000,  0.973327500000000,  0.230884400000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.026672500000000,  0.730884400000000,  0.779171430000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.526672500000000,  0.769115600000000,  0.220828570000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.779171430000000,  0.026672500000000,  0.730884400000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.769115600000000,  0.220828570000000,  0.526672500000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.730884400000000,  0.779171430000000,  0.026672500000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.230884400000000,  0.720828570000000,  0.973327500000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.730884400000000,  0.720828570000000,  0.526672500000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.526672500000000,  0.730884400000000,  0.720828570000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.720828570000000,  0.526672500000000,  0.730884400000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.779171430000000,  0.473327500000000,  0.230884400000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.026672500000000,  0.769115600000000,  0.279171430000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.279171430000000,  0.026672500000000,  0.769115600000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.973327500000000,  0.269115600000000,  0.220828570000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.473327500000000,  0.230884400000000,  0.779171430000000 ]    mass: 15.999400  - symbol: Sr # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: Sr # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.129095152556544,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.129095152556544,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.129095152556544 ] # c*unit_cell:  lattice:  - [     7.746224240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.746224240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.746224240000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.340634280000000,  0.340634280000000,  0.340634280000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.340634280000000,  0.159365720000000,  0.840634280000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.159365720000000,  0.840634280000000,  0.340634280000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.840634280000000,  0.340634280000000,  0.159365720000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.659365720000000,  0.659365720000000,  0.659365720000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.159365720000000,  0.659365720000000,  0.840634280000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.840634280000000,  0.159365720000000,  0.659365720000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.659365720000000,  0.840634280000000,  0.159365720000000 ]    mass: 14.006700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.769115600000000,  0.279171430000000,  0.026672500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.220828570000000,  0.973327500000000,  0.269115600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.230884400000000,  0.779171430000000,  0.473327500000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.269115600000000,  0.220828570000000,  0.973327500000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.269115600000000,  0.279171430000000,  0.473327500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.473327500000000,  0.269115600000000,  0.279171430000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.279171430000000,  0.473327500000000,  0.269115600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.220828570000000,  0.526672500000000,  0.769115600000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.973327500000000,  0.230884400000000,  0.720828570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.720828570000000,  0.973327500000000,  0.230884400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.026672500000000,  0.730884400000000,  0.779171430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.526672500000000,  0.769115600000000,  0.220828570000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.779171430000000,  0.026672500000000,  0.730884400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.769115600000000,  0.220828570000000,  0.526672500000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.730884400000000,  0.779171430000000,  0.026672500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.230884400000000,  0.720828570000000,  0.973327500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.730884400000000,  0.720828570000000,  0.526672500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.526672500000000,  0.730884400000000,  0.720828570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.720828570000000,  0.526672500000000,  0.730884400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.779171430000000,  0.473327500000000,  0.230884400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.026672500000000,  0.769115600000000,  0.279171430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.279171430000000,  0.026672500000000,  0.769115600000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.973327500000000,  0.269115600000000,  0.220828570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.473327500000000,  0.230884400000000,  0.779171430000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 36supercell:  lattice:  - [     7.746224240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.746224240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.746224240000000 ] # c  points:  - symbol: N  # 1    coordinates: [  0.340634280000000,  0.340634280000000,  0.340634280000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.340634280000000,  0.159365720000000,  0.840634280000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.159365720000000,  0.840634280000000,  0.340634280000000 ]    mass: 14.006700    reduced_to: 3  - symbol: N  # 4    coordinates: [  0.840634280000000,  0.340634280000000,  0.159365720000000 ]    mass: 14.006700    reduced_to: 4  - symbol: N  # 5    coordinates: [  0.659365720000000,  0.659365720000000,  0.659365720000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.159365720000000,  0.659365720000000,  0.840634280000000 ]    mass: 14.006700    reduced_to: 6  - symbol: N  # 7    coordinates: [  0.840634280000000,  0.159365720000000,  0.659365720000000 ]    mass: 14.006700    reduced_to: 7  - symbol: N  # 8    coordinates: [  0.659365720000000,  0.840634280000000,  0.159365720000000 ]    mass: 14.006700    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.769115600000000,  0.279171430000000,  0.026672500000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.220828570000000,  0.973327500000000,  0.269115600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.230884400000000,  0.779171430000000,  0.473327500000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.269115600000000,  0.220828570000000,  0.973327500000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.269115600000000,  0.279171430000000,  0.473327500000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.473327500000000,  0.269115600000000,  0.279171430000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.279171430000000,  0.473327500000000,  0.269115600000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.220828570000000,  0.526672500000000,  0.769115600000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.973327500000000,  0.230884400000000,  0.720828570000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.720828570000000,  0.973327500000000,  0.230884400000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.026672500000000,  0.730884400000000,  0.779171430000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.526672500000000,  0.769115600000000,  0.220828570000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.779171430000000,  0.026672500000000,  0.730884400000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.769115600000000,  0.220828570000000,  0.526672500000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.730884400000000,  0.779171430000000,  0.026672500000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.230884400000000,  0.720828570000000,  0.973327500000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.730884400000000,  0.720828570000000,  0.526672500000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.526672500000000,  0.730884400000000,  0.720828570000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.720828570000000,  0.526672500000000,  0.730884400000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.779171430000000,  0.473327500000000,  0.230884400000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.026672500000000,  0.769115600000000,  0.279171430000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.279171430000000,  0.026672500000000,  0.769115600000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.973327500000000,  0.269115600000000,  0.220828570000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.473327500000000,  0.230884400000000,  0.779171430000000 ]    mass: 15.999400    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 36displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.5992926700000000,  0.1763977900000000,  0.1744990500000000 ]  - [   0.0040912900000000, -0.0038566500000000, -0.0079803500000000 ]  - [   0.0028571300000000, -0.0034060800000000,  0.0038815200000000 ]  - [   0.0120464100000000, -0.0080043500000000,  0.0033520900000000 ]  - [   0.0009856500000000,  0.0001033200000000,  0.0001072300000000 ]  - [   0.0018356600000000, -0.0019110300000000, -0.0003414500000000 ]  - [   0.0033979400000000,  0.0003281200000000,  0.0040356700000000 ]  - [  -0.0010254700000000, -0.0040103900000000, -0.0019009000000000 ]  - [  -0.0041328300000000, -0.0006418000000000, -0.0023689700000000 ]  - [   0.0022582600000000,  0.0012734000000000, -0.0029460600000000 ]  - [  -0.0013051900000000,  0.0029422000000000, -0.0018765500000000 ]  - [   0.0008426000000000,  0.0018951800000000,  0.0060227200000000 ]  - [   0.1575445500000000,  0.0282676600000000, -0.1019332600000000 ]  - [   0.2875603500000000, -0.1122364500000000, -0.0996424100000000 ]  - [   0.1437590600000000, -0.0896676000000000,  0.0290725200000000 ]  - [  -0.0000144700000000,  0.0018686800000000,  0.0019462000000000 ]  - [  -0.0034806900000000, -0.0018845900000000, -0.0010406100000000 ]  - [   0.0001248300000000,  0.0031808700000000,  0.0004725900000000 ]  - [  -0.0008932900000000,  0.0005455500000000, -0.0002177200000000 ]  - [   0.0019144500000000,  0.0014317500000000,  0.0002743700000000 ]  - [  -0.0015205600000000,  0.0006132000000000, -0.0014354200000000 ]  - [  -0.0024102500000000,  0.0012674000000000, -0.0021958900000000 ]  - [  -0.0005743700000000,  0.0002625500000000,  0.0017646900000000 ]  - [   0.0001209100000000,  0.0019376600000000, -0.0004197200000000 ]  - [  -0.0016448500000000,  0.0009260600000000,  0.0003236000000000 ]  - [   0.0002121400000000,  0.0006126600000000,  0.0009504100000000 ]  - [  -0.0004134100000000,  0.0004890800000000, -0.0003442000000000 ]  - [  -0.0069057800000000,  0.0022671500000000,  0.0011964700000000 ]  - [   0.0002250300000000,  0.0020138000000000, -0.0011783600000000 ]  - [   0.0000949700000000,  0.0031278700000000,  0.0022379800000000 ]  - [  -0.0069270500000000,  0.0037043900000000, -0.0026095000000000 ]  - [  -0.0005142300000000, -0.0018183900000000,  0.0028068300000000 ]  - [   0.0201488200000000, -0.0074751000000000, -0.0071810100000000 ]  - [  -0.0054107100000000,  0.0110728100000000, -0.0096603600000000 ]  - [  -0.0053398200000000, -0.0107898600000000,  0.0118892800000000 ]  - [   0.0017855900000000, -0.0008268700000000,  0.0004395300000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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