# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/377832c9-5e70-495b-8568-689dda192efd/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 K2Sr(PO3)4 / I-4 (82) / materials id 558990](https://mdr.nims.go.jp/datasets/f8b59410-719d-41c7-86d4-c06e521e33d0)

## 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: "I-4"  number: 82  Hall_symbol: "I -4"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -3.736931525000000,     3.736931525000000,     5.091079110000000 ] # a  - [     3.736931525000000,    -3.736931525000000,     5.091079110000000 ] # b  - [     3.736931525000000,     3.736931525000000,    -5.091079110000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.574183650000000,  0.074183650000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.925816350000000,  0.425816350000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Sr # 3    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000  - symbol: P  # 4    coordinates: [  0.064395120000000,  0.622260350000000,  0.121716050000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.377739650000000,  0.499455700000000,  0.442134770000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.057320930000000,  0.935604880000000,  0.557865230000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.500544300000000,  0.942679070000000,  0.878283950000000 ]    mass: 30.973762  - symbol: O  # 8    coordinates: [  0.234987880000000,  0.878639330000000,  0.746242770000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.132396560000000,  0.488745110000000,  0.253757230000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.511254890000000,  0.765012120000000,  0.643651450000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.101983740000000,  0.179246120000000,  0.691891840000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.487354280000000,  0.410091900000000,  0.308108160000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.223114140000000,  0.659981880000000,  0.059815540000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.600166340000000,  0.163298600000000,  0.940184460000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.340018120000000,  0.399833660000000,  0.563132260000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.820753880000000,  0.512645720000000,  0.922737620000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.836701400000000,  0.776885860000000,  0.436867740000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.121360670000000,  0.867603440000000,  0.356348550000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.589908100000000,  0.898016260000000,  0.077262380000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.133799615180265,     0.098211005799908 ] # a*  - [     0.133799615180265,     0.000000000000000,     0.098211005799908 ] # b*  - [     0.133799615180265,     0.133799615180265,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.473863050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.473863050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.182158220000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.074183650000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.425816350000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.574183650000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.925816350000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.839790640000000,  0.281925410000000,  0.782469710000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.281925410000000,  0.160209360000000,  0.217530290000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.218074590000000,  0.339790640000000,  0.717530290000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.660209360000000,  0.218074590000000,  0.282469710000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.339790640000000,  0.781925410000000,  0.282469710000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 12    coordinates: [  0.781925410000000,  0.660209360000000,  0.717530290000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 13    coordinates: [  0.718074590000000,  0.839790640000000,  0.217530290000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.160209360000000,  0.718074590000000,  0.782469710000000 ]    mass: 30.973762    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.194947110000000,  0.551295660000000,  0.683692220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.805052890000000,  0.448704340000000,  0.683692220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.448704340000000,  0.194947110000000,  0.316307780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.384577110000000,  0.307314730000000,  0.794669010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.115422890000000,  0.192685270000000,  0.294669010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.748341640000000,  0.311473900000000,  0.911640240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.751658360000000,  0.188526100000000,  0.411640240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.811473900000000,  0.751658360000000,  0.588359760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.807314730000000,  0.115422890000000,  0.705330990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.688526100000000,  0.748341640000000,  0.088359760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.551295660000000,  0.805052890000000,  0.316307780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.692685270000000,  0.384577110000000,  0.205330990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.694947110000000,  0.051295660000000,  0.183692220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.305052890000000,  0.948704340000000,  0.183692220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.948704340000000,  0.694947110000000,  0.816307780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.884577110000000,  0.807314730000000,  0.294669010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.615422890000000,  0.692685270000000,  0.794669010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.248341640000000,  0.811473900000000,  0.411640240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.251658360000000,  0.688526100000000,  0.911640240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.311473900000000,  0.251658360000000,  0.088359760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.307314730000000,  0.615422890000000,  0.205330990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.188526100000000,  0.248341640000000,  0.588359760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.051295660000000,  0.305052890000000,  0.816307780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.192685270000000,  0.884577110000000,  0.705330990000000 ]    mass: 15.999400    reduced_to: 26supercell:  lattice:  - [     7.473863050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.473863050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.182158220000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.500000000000000,  0.074183650000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.425816350000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.574183650000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.925816350000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Sr # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: Sr # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 87.620000    reduced_to: 5  - symbol: P  # 7    coordinates: [  0.839790640000000,  0.281925410000000,  0.782469710000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.281925410000000,  0.160209360000000,  0.217530290000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.218074590000000,  0.339790640000000,  0.717530290000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.660209360000000,  0.218074590000000,  0.282469710000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.339790640000000,  0.781925410000000,  0.282469710000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 12    coordinates: [  0.781925410000000,  0.660209360000000,  0.717530290000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 13    coordinates: [  0.718074590000000,  0.839790640000000,  0.217530290000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 14    coordinates: [  0.160209360000000,  0.718074590000000,  0.782469710000000 ]    mass: 30.973762    reduced_to: 10  - symbol: O  # 15    coordinates: [  0.194947110000000,  0.551295660000000,  0.683692220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.805052890000000,  0.448704340000000,  0.683692220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.448704340000000,  0.194947110000000,  0.316307780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.384577110000000,  0.307314730000000,  0.794669010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.115422890000000,  0.192685270000000,  0.294669010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.748341640000000,  0.311473900000000,  0.911640240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.751658360000000,  0.188526100000000,  0.411640240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.811473900000000,  0.751658360000000,  0.588359760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.807314730000000,  0.115422890000000,  0.705330990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.688526100000000,  0.748341640000000,  0.088359760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.551295660000000,  0.805052890000000,  0.316307780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.692685270000000,  0.384577110000000,  0.205330990000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.694947110000000,  0.051295660000000,  0.183692220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 28    coordinates: [  0.305052890000000,  0.948704340000000,  0.183692220000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 29    coordinates: [  0.948704340000000,  0.694947110000000,  0.816307780000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.884577110000000,  0.807314730000000,  0.294669010000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.615422890000000,  0.692685270000000,  0.794669010000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.248341640000000,  0.811473900000000,  0.411640240000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.251658360000000,  0.688526100000000,  0.911640240000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.311473900000000,  0.251658360000000,  0.088359760000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.307314730000000,  0.615422890000000,  0.205330990000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.188526100000000,  0.248341640000000,  0.588359760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.051295660000000,  0.305052890000000,  0.816307780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.192685270000000,  0.884577110000000,  0.705330990000000 ]    mass: 15.999400    reduced_to: 26displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0264385600000000, -0.0037062300000000, -0.0002457100000000 ]  - [  -0.0017253100000000, -0.0000001000000000,  0.0001713400000000 ]  - [   0.0005598400000000,  0.0001240400000000, -0.0001785800000000 ]  - [   0.0015147600000000, -0.0000001000000000,  0.0001772400000000 ]  - [  -0.0015774800000000,  0.0000642600000000,  0.0000020300000000 ]  - [   0.0152783000000000, -0.0000774600000000, -0.0000286900000000 ]  - [  -0.0047959600000000,  0.0016773600000000,  0.0050949700000000 ]  - [   0.0035220000000000, -0.0037637700000000,  0.0069674600000000 ]  - [  -0.0012240200000000, -0.0012028700000000, -0.0006758300000000 ]  - [   0.0051375700000000,  0.0047019300000000, -0.0049428600000000 ]  - [   0.0051309400000000,  0.0057590900000000,  0.0041322600000000 ]  - [  -0.0001544100000000, -0.0011798800000000,  0.0015147700000000 ]  - [   0.0025114700000000, -0.0037589600000000, -0.0061060900000000 ]  - [  -0.0048034500000000,  0.0006429200000000, -0.0059146300000000 ]  - [   0.0007430000000000,  0.0008686600000000,  0.0007775200000000 ]  - [   0.0005607500000000,  0.0006242600000000, -0.0009556400000000 ]  - [  -0.0044115500000000, -0.0009357900000000, -0.0009074200000000 ]  - [  -0.0005248000000000,  0.0001963100000000,  0.0009628000000000 ]  - [   0.0009952500000000,  0.0011648400000000, -0.0014252200000000 ]  - [   0.0014123600000000, -0.0001172800000000, -0.0010225400000000 ]  - [   0.0004480200000000, -0.0011348700000000,  0.0018352800000000 ]  - [   0.0001277400000000,  0.0006214800000000, -0.0003022400000000 ]  - [   0.0007579000000000, -0.0005464700000000, -0.0015875800000000 ]  - [  -0.0006350100000000,  0.0006228400000000,  0.0011351600000000 ]  - [  -0.0041665100000000, -0.0011102700000000,  0.0010848300000000 ]  - [   0.0021043300000000, -0.0000510700000000, -0.0009020200000000 ]  - [  -0.0006860300000000, -0.0003903800000000,  0.0010139800000000 ]  - [  -0.0008578900000000, -0.0006471700000000, -0.0011967900000000 ]  - [   0.0029350500000000,  0.0004454300000000,  0.0004238900000000 ]  - [   0.0008277600000000,  0.0008410400000000,  0.0020298700000000 ]  - [  -0.0003879000000000,  0.0005215400000000, -0.0003413000000000 ]  - [  -0.0003152400000000, -0.0014447600000000, -0.0014394500000000 ]  - [   0.0022730500000000,  0.0002441600000000,  0.0013525400000000 ]  - [  -0.0008357500000000,  0.0013310900000000, -0.0015332600000000 ]  - [   0.0019903900000000,  0.0001875400000000,  0.0004244100000000 ]  - [   0.0004361100000000, -0.0001470700000000, -0.0001100400000000 ]  - [   0.0031825200000000,  0.0002661100000000, -0.0002610800000000 ]  - [   0.0010907400000000, -0.0006904100000000,  0.0009766300000000 ]- atom:    1  displacement:    [   0.0000000000000000,  0.0100000000000000,  0.0000000000000000 ]  forces:  - [  -0.0037043200000000, -0.0091697600000000, -0.0001445300000000 ]  - [   0.0000001600000000, -0.0017257100000000,  0.0001697300000000 ]  - [   0.0001240200000000,  0.0005836200000000, -0.0001794300000000 ]  - [   0.0000000100000000,  0.0015144000000000,  0.0001779200000000 ]  - [   0.0001565700000000,  0.0019549800000000,  0.0000037500000000 ]  - [   0.0005318200000000, -0.0049902300000000,  0.0000047100000000 ]  - [   0.0014101200000000,  0.0006721500000000,  0.0061078500000000 ]  - [  -0.0047147100000000,  0.0076542800000000, -0.0025929100000000 ]  - [  -0.0027803700000000, -0.0028587600000000,  0.0031413100000000 ]  - [   0.0010643100000000,  0.0034907400000000, -0.0021358900000000 ]  - [   0.0010540400000000,  0.0044772600000000,  0.0013091500000000 ]  - [  -0.0017492600000000, -0.0028413200000000, -0.0023037700000000 ]  - [  -0.0058021300000000,  0.0076333400000000,  0.0034482800000000 ]  - [   0.0014418200000000, -0.0003729400000000, -0.0069475800000000 ]  - [   0.0000369200000000,  0.0027840200000000,  0.0008981100000000 ]  - [  -0.0001368000000000,  0.0025395800000000, -0.0010722100000000 ]  - 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