# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3f3776b3-f7bc-4c92-96e8-ebb11cd00a02/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 La10S19 / P4_2/n (86) / materials id 558229](https://mdr.nims.go.jp/datasets/c8447e67-fee5-490d-bea3-656c9a359bf9)

## 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/n"  number: 86  Hall_symbol: "P 4n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     9.010952560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.010952560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.134358880000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.291095360000000,  0.597899420000000,  0.627264040000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.902100580000000,  0.791095360000000,  0.127264040000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.193886670000000,  0.896996850000000,  0.351757870000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.402100580000000,  0.291095360000000,  0.372735960000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.208904640000000,  0.902100580000000,  0.872735960000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.896996850000000,  0.806113330000000,  0.648242130000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.636629070000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.306113330000000,  0.603003150000000,  0.148242130000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.708904640000000,  0.402100580000000,  0.627264040000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.136629070000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.097899420000000,  0.208904640000000,  0.127264040000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.363370930000000 ]    mass: 138.905470  - symbol: La # 13    coordinates: [  0.791095360000000,  0.097899420000000,  0.872735960000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.103003150000000,  0.193886670000000,  0.648242130000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.863370930000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.597899420000000,  0.708904640000000,  0.372735960000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.396996850000000,  0.306113330000000,  0.851757870000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.603003150000000,  0.693886670000000,  0.851757870000000 ]    mass: 138.905470  - symbol: La # 19    coordinates: [  0.693886670000000,  0.396996850000000,  0.148242130000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.806113330000000,  0.103003150000000,  0.351757870000000 ]    mass: 138.905470  - symbol: S  # 21    coordinates: [  0.897401160000000,  0.802760420000000,  0.312498420000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.802760420000000,  0.102598840000000,  0.687501580000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.200674790000000,  0.901680460000000,  0.173998620000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.169286410000000,  0.358788660000000,  0.500167860000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.317488140000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.944936470000000,  0.280118640000000,  0.498619840000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.719881360000000,  0.944936470000000,  0.501380160000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.780118640000000,  0.555063530000000,  0.998619840000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.358788660000000,  0.830713590000000,  0.499832140000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.700674790000000,  0.401680460000000,  0.326001380000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.401680460000000,  0.299325210000000,  0.673998620000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.102598840000000,  0.197239580000000,  0.312498420000000 ]    mass: 32.065000  - symbol: S  # 33    coordinates: [  0.641211340000000,  0.169286410000000,  0.499832140000000 ]    mass: 32.065000  - symbol: S  # 34    coordinates: [  0.901680460000000,  0.799325210000000,  0.826001380000000 ]    mass: 32.065000  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.817488140000000 ]    mass: 32.065000  - symbol: S  # 36    coordinates: [  0.330713590000000,  0.141211340000000,  0.999832140000000 ]    mass: 32.065000  - symbol: S  # 37    coordinates: [  0.302760420000000,  0.602598840000000,  0.812498420000000 ]    mass: 32.065000  - symbol: S  # 38    coordinates: [  0.397401160000000,  0.302760420000000,  0.187501580000000 ]    mass: 32.065000  - symbol: S  # 39    coordinates: [  0.555063530000000,  0.219881360000000,  0.001380160000000 ]    mass: 32.065000  - symbol: S  # 40    coordinates: [  0.055063530000000,  0.719881360000000,  0.498619840000000 ]    mass: 32.065000  - symbol: S  # 41    coordinates: [  0.669286410000000,  0.858788660000000,  0.999832140000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.799325210000000,  0.098319540000000,  0.173998620000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.830713590000000,  0.641211340000000,  0.500167860000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.182511860000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.219881360000000,  0.444936470000000,  0.998619840000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.280118640000000,  0.055063530000000,  0.501380160000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.602598840000000,  0.697239580000000,  0.187501580000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.141211340000000,  0.669286410000000,  0.000167860000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.697239580000000,  0.397401160000000,  0.812498420000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.444936470000000,  0.780118640000000,  0.001380160000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.197239580000000,  0.897401160000000,  0.687501580000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.598319540000000,  0.700674790000000,  0.673998620000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.098319540000000,  0.200674790000000,  0.826001380000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.682511860000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.858788660000000,  0.330713590000000,  0.000167860000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.299325210000000,  0.598319540000000,  0.326001380000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.110976058673202,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.110976058673202,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.061979531225104 ] # c*unit_cell:  lattice:  - [     9.010952560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.010952560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.134358880000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.291095360000000,  0.597899420000000,  0.627264040000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.902100580000000,  0.791095360000000,  0.127264040000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.193886670000000,  0.896996850000000,  0.351757870000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.402100580000000,  0.291095360000000,  0.372735960000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.208904640000000,  0.902100580000000,  0.872735960000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.896996850000000,  0.806113330000000,  0.648242130000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.636629070000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.306113330000000,  0.603003150000000,  0.148242130000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.708904640000000,  0.402100580000000,  0.627264040000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.136629070000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.097899420000000,  0.208904640000000,  0.127264040000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.363370930000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.791095360000000,  0.097899420000000,  0.872735960000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.103003150000000,  0.193886670000000,  0.648242130000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.863370930000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.597899420000000,  0.708904640000000,  0.372735960000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.396996850000000,  0.306113330000000,  0.851757870000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.603003150000000,  0.693886670000000,  0.851757870000000 ]    mass: 138.905470    reduced_to: 18  - symbol: La # 19    coordinates: [  0.693886670000000,  0.396996850000000,  0.148242130000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.806113330000000,  0.103003150000000,  0.351757870000000 ]    mass: 138.905470    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.897401160000000,  0.802760420000000,  0.312498420000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.802760420000000,  0.102598840000000,  0.687501580000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.200674790000000,  0.901680460000000,  0.173998620000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.169286410000000,  0.358788660000000,  0.500167860000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.500000000000000,  0.000000000000000,  0.317488140000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.944936470000000,  0.280118640000000,  0.498619840000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.719881360000000,  0.944936470000000,  0.501380160000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.780118640000000,  0.555063530000000,  0.998619840000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.358788660000000,  0.830713590000000,  0.499832140000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.700674790000000,  0.401680460000000,  0.326001380000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.401680460000000,  0.299325210000000,  0.673998620000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.102598840000000,  0.197239580000000,  0.312498420000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.641211340000000,  0.169286410000000,  0.499832140000000 ]    mass: 32.065000    reduced_to: 33  - symbol: S  # 34    coordinates: [  0.901680460000000,  0.799325210000000,  0.826001380000000 ]    mass: 32.065000    reduced_to: 34  - symbol: S  # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.817488140000000 ]    mass: 32.065000    reduced_to: 35  - symbol: S  # 36    coordinates: [  0.330713590000000,  0.141211340000000,  0.999832140000000 ]    mass: 32.065000    reduced_to: 36  - symbol: S  # 37    coordinates: [  0.302760420000000,  0.602598840000000,  0.812498420000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.397401160000000,  0.302760420000000,  0.187501580000000 ]    mass: 32.065000    reduced_to: 38  - symbol: S  # 39    coordinates: [  0.555063530000000,  0.219881360000000,  0.001380160000000 ]    mass: 32.065000    reduced_to: 39  - symbol: S  # 40    coordinates: [  0.055063530000000,  0.719881360000000,  0.498619840000000 ]    mass: 32.065000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.669286410000000,  0.858788660000000,  0.999832140000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.799325210000000,  0.098319540000000,  0.173998620000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.830713590000000,  0.641211340000000,  0.500167860000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.000000000000000,  0.500000000000000,  0.182511860000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.219881360000000,  0.444936470000000,  0.998619840000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.280118640000000,  0.055063530000000,  0.501380160000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.602598840000000,  0.697239580000000,  0.187501580000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.141211340000000,  0.669286410000000,  0.000167860000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.697239580000000,  0.397401160000000,  0.812498420000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.444936470000000,  0.780118640000000,  0.001380160000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.197239580000000,  0.897401160000000,  0.687501580000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.598319540000000,  0.700674790000000,  0.673998620000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.098319540000000,  0.200674790000000,  0.826001380000000 ]    mass: 32.065000    reduced_to: 54  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.000000000000000,  0.500000000000000,  0.682511860000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.858788660000000,  0.330713590000000,  0.000167860000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.299325210000000,  0.598319540000000,  0.326001380000000 ]    mass: 32.065000    reduced_to: 58supercell:  lattice:  - [     9.010952560000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.010952560000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.134358880000001 ] # c  points:  - symbol: La # 1    coordinates: [  0.291095360000000,  0.597899420000000,  0.627264040000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.902100580000000,  0.791095360000000,  0.127264040000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.193886670000000,  0.896996850000000,  0.351757870000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.402100580000000,  0.291095360000000,  0.372735960000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.208904640000000,  0.902100580000000,  0.872735960000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.896996850000000,  0.806113330000000,  0.648242130000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.636629070000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.306113330000000,  0.603003150000000,  0.148242130000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.708904640000000,  0.402100580000000,  0.627264040000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.136629070000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.097899420000000,  0.208904640000000,  0.127264040000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.363370930000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.791095360000000,  0.097899420000000,  0.872735960000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.103003150000000,  0.193886670000000,  0.648242130000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.863370930000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.597899420000000,  0.708904640000000,  0.372735960000000 ]    mass: 138.905470    reduced_to: 16  - 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