# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e084b99d-1d37-4958-bcc7-9fe1bc5ab6d3/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 La3As2ClO7 / P4_2/mnm (136) / materials id 555073](https://mdr.nims.go.jp/datasets/91a7c41b-c830-45e9-b0c2-368418fa354c)

## 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_2/mnm"  number: 136  Hall_symbol: "-P 4n 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    12.944663350000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.944663350000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.542869910000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.732225970000000,  0.732225970000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.052029360000000,  0.363159120000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.232225970000000,  0.767774030000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.767774030000000,  0.232225970000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.636840880000000,  0.947970640000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.552029360000000,  0.136840880000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.267774030000000,  0.267774030000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.863159120000000,  0.447970640000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.363159120000000,  0.052029360000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.947970640000000,  0.636840880000000,  0.500000000000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.136840880000000,  0.552029360000000,  0.000000000000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.447970640000000,  0.863159120000000,  0.000000000000000 ]    mass: 138.905470  - symbol: As # 13    coordinates: [  0.208956440000000,  0.978861420000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.708956440000000,  0.521138580000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.478861420000000,  0.291043560000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.021138580000000,  0.791043560000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 17    coordinates: [  0.791043560000000,  0.021138580000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 18    coordinates: [  0.521138580000000,  0.708956440000000,  0.500000000000000 ]    mass: 74.921600  - symbol: As # 19    coordinates: [  0.978861420000000,  0.208956440000000,  0.000000000000000 ]    mass: 74.921600  - symbol: As # 20    coordinates: [  0.291043560000000,  0.478861420000000,  0.500000000000000 ]    mass: 74.921600  - symbol: Cl # 21    coordinates: [  0.167498860000000,  0.167498860000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.332501140000000,  0.667498860000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.832501140000000,  0.832501140000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.667498860000000,  0.332501140000000,  0.000000000000000 ]    mass: 35.453000  - symbol: O  # 25    coordinates: [  0.586202300000000,  0.777218070000000,  0.261378180000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.912833950000000,  0.708694390000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.413797700000000,  0.222781930000000,  0.738621820000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.791305610000000,  0.412833950000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.586202300000000,  0.777218070000000,  0.738621820000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.087166050000000,  0.291305610000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.777218070000000,  0.586202300000000,  0.738621820000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.913797700000000,  0.277218070000000,  0.238621820000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.086202300000000,  0.722781930000000,  0.761378180000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.722781930000000,  0.086202300000000,  0.238621820000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.222781930000000,  0.413797700000000,  0.261378180000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.777218070000000,  0.586202300000000,  0.261378180000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.086202300000000,  0.722781930000000,  0.238621820000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.413797700000000,  0.222781930000000,  0.261378180000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.277218070000000,  0.913797700000000,  0.238621820000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.412833950000000,  0.791305610000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.208694390000000,  0.587166050000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.913797700000000,  0.277218070000000,  0.761378180000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.722781930000000,  0.086202300000000,  0.761378180000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.222781930000000,  0.413797700000000,  0.738621820000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.587166050000000,  0.208694390000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.277218070000000,  0.913797700000000,  0.761378180000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.708694390000000,  0.912833950000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.291305610000000,  0.087166050000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.077251912464761,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.077251912464761,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.180411955582050 ] # c*unit_cell:  lattice:  - [    12.944663350000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.944663350000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.542869910000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.732225970000000,  0.732225970000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.052029360000000,  0.363159120000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.232225970000000,  0.767774030000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.767774030000000,  0.232225970000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.636840880000000,  0.947970640000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.552029360000000,  0.136840880000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.267774030000000,  0.267774030000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.863159120000000,  0.447970640000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.363159120000000,  0.052029360000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.947970640000000,  0.636840880000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.136840880000000,  0.552029360000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.447970640000000,  0.863159120000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 12  - symbol: As # 13    coordinates: [  0.208956440000000,  0.978861420000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 13  - symbol: As # 14    coordinates: [  0.708956440000000,  0.521138580000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 14  - symbol: As # 15    coordinates: [  0.478861420000000,  0.291043560000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 15  - symbol: As # 16    coordinates: [  0.021138580000000,  0.791043560000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 16  - symbol: As # 17    coordinates: [  0.791043560000000,  0.021138580000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 17  - symbol: As # 18    coordinates: [  0.521138580000000,  0.708956440000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 18  - symbol: As # 19    coordinates: [  0.978861420000000,  0.208956440000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.291043560000000,  0.478861420000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.167498860000000,  0.167498860000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.332501140000000,  0.667498860000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.832501140000000,  0.832501140000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.667498860000000,  0.332501140000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.586202300000000,  0.777218070000000,  0.261378180000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.912833950000000,  0.708694390000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.413797700000000,  0.222781930000000,  0.738621820000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.791305610000000,  0.412833950000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.586202300000000,  0.777218070000000,  0.738621820000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.087166050000000,  0.291305610000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.777218070000000,  0.586202300000000,  0.738621820000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.913797700000000,  0.277218070000000,  0.238621820000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.086202300000000,  0.722781930000000,  0.761378180000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.722781930000000,  0.086202300000000,  0.238621820000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.222781930000000,  0.413797700000000,  0.261378180000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.777218070000000,  0.586202300000000,  0.261378180000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.086202300000000,  0.722781930000000,  0.238621820000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.413797700000000,  0.222781930000000,  0.261378180000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.277218070000000,  0.913797700000000,  0.238621820000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.412833950000000,  0.791305610000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.208694390000000,  0.587166050000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.913797700000000,  0.277218070000000,  0.761378180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.722781930000000,  0.086202300000000,  0.761378180000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.222781930000000,  0.413797700000000,  0.738621820000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.587166050000000,  0.208694390000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.277218070000000,  0.913797700000000,  0.761378180000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.708694390000000,  0.912833950000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.291305610000000,  0.087166050000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 52supercell:  lattice:  - [    12.944663350000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.944663350000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.085739820000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.732225970000000,  0.732225970000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.732225970000000,  0.732225970000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 3    coordinates: [  0.052029360000000,  0.363159120000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.052029360000000,  0.363159120000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 5    coordinates: [  0.232225970000000,  0.767774030000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.232225970000000,  0.767774030000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 7    coordinates: [  0.767774030000000,  0.232225970000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.767774030000000,  0.232225970000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 9    coordinates: [  0.636840880000000,  0.947970640000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.636840880000000,  0.947970640000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 11    coordinates: [  0.552029360000000,  0.136840880000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.552029360000000,  0.136840880000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 13    coordinates: [  0.267774030000000,  0.267774030000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.267774030000000,  0.267774030000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 15    coordinates: [  0.863159120000000,  0.447970640000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.863159120000000,  0.447970640000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 17    coordinates: [  0.363159120000000,  0.052029360000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.363159120000000,  0.052029360000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 19    coordinates: [  0.947970640000000,  0.636840880000000,  0.250000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.947970640000000,  0.636840880000000,  0.750000000000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 21    coordinates: [  0.136840880000000,  0.552029360000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 22    coordinates: [  0.136840880000000,  0.552029360000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 21  - symbol: La # 23    coordinates: [  0.447970640000000,  0.863159120000000,  0.000000000000000 ]    mass: 138.905470    reduced_to: 23  - symbol: La # 24    coordinates: [  0.447970640000000,  0.863159120000000,  0.500000000000000 ]    mass: 138.905470    reduced_to: 23  - symbol: As # 25    coordinates: [  0.208956440000000,  0.978861420000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 26    coordinates: [  0.208956440000000,  0.978861420000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 25  - symbol: As # 27    coordinates: [  0.708956440000000,  0.521138580000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 28    coordinates: [  0.708956440000000,  0.521138580000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 27  - symbol: As # 29    coordinates: [  0.478861420000000,  0.291043560000000,  0.250000000000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 30    coordinates: [  0.478861420000000,  0.291043560000000,  0.750000000000000 ]    mass: 74.921600    reduced_to: 29  - symbol: As # 31    coordinates: [  0.021138580000000,  0.791043560000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 32    coordinates: [  0.021138580000000,  0.791043560000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 31  - symbol: As # 33    coordinates: [  0.791043560000000,  0.021138580000000,  0.000000000000000 ]    mass: 74.921600    reduced_to: 33  - symbol: As # 34    coordinates: [  0.791043560000000,  0.021138580000000,  0.500000000000000 ]    mass: 74.921600    reduced_to: 33  - 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