# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/21783ea1-63e5-4a67-81ba-72d9658573d2/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 Sr10P6SO24 / P-3 (147) / materials id 17447](https://mdr.nims.go.jp/datasets/7f2bbbb1-a4d7-4ac8-82c8-374d86f13764)

## 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-3"  number: 147  Hall_symbol: "-P 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     9.785190650000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.892595330000000,     8.474223700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.189821300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.328431460000000,  0.479836440000000,  0.738459690000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.720454760000000,  0.101186400000000,  0.568478570000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.380731630000000,  0.279545240000000,  0.568478570000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.898813600000000,  0.619268370000000,  0.568478570000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.279545240000000,  0.898813600000000,  0.431521430000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.619268370000000,  0.720454760000000,  0.431521430000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.101186400000000,  0.380731630000000,  0.431521430000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.755873880000000,  0.066160840000000,  0.907203290000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.310286960000000,  0.244126120000000,  0.907203290000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.933839160000000,  0.689713040000000,  0.907203290000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.066160840000000,  0.310286960000000,  0.092796710000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.534934590000000,  0.113745430000000,  0.794160940000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.578810840000000,  0.465065410000000,  0.794160940000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.886254570000000,  0.421189160000000,  0.794160940000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.465065410000000,  0.886254570000000,  0.205839060000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.421189160000000,  0.534934590000000,  0.205839060000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.848595050000000,  0.328431460000000,  0.261540310000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.671568540000000,  0.520163560000000,  0.261540310000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.479836440000000,  0.151404950000000,  0.261540310000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.151404950000000,  0.671568540000000,  0.738459690000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.689713040000000,  0.755873880000000,  0.092796710000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.520163560000000,  0.848595050000000,  0.738459690000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.113745430000000,  0.578810840000000,  0.205839060000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.244126120000000,  0.933839160000000,  0.092796710000000 ]    mass: 15.999400  - symbol: P  # 25    coordinates: [  0.398510800000000,  0.368799060000000,  0.753050890000000 ]    mass: 30.973762  - symbol: P  # 26    coordinates: [  0.970288250000000,  0.601489200000000,  0.753050890000000 ]    mass: 30.973762  - symbol: P  # 27    coordinates: [  0.368799060000000,  0.970288250000000,  0.246949110000000 ]    mass: 30.973762  - symbol: P  # 28    coordinates: [  0.631200940000000,  0.029711750000000,  0.753050890000000 ]    mass: 30.973762  - symbol: P  # 29    coordinates: [  0.029711750000000,  0.398510800000000,  0.246949110000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.601489200000000,  0.631200940000000,  0.246949110000000 ]    mass: 30.973762  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000  - symbol: Sr # 32    coordinates: [  0.244356210000000,  0.987174260000000,  0.741242740000000 ]    mass: 87.620000  - symbol: Sr # 33    coordinates: [  0.012825740000000,  0.257181970000000,  0.741242740000000 ]    mass: 87.620000  - symbol: Sr # 34    coordinates: [  0.742818030000000,  0.755643790000000,  0.741242740000000 ]    mass: 87.620000  - symbol: Sr # 35    coordinates: [  0.987174260000000,  0.742818030000000,  0.258757260000000 ]    mass: 87.620000  - symbol: Sr # 36    coordinates: [  0.755643790000000,  0.012825740000000,  0.258757260000000 ]    mass: 87.620000  - symbol: Sr # 37    coordinates: [  0.257181970000000,  0.244356210000000,  0.258757260000000 ]    mass: 87.620000  - symbol: Sr # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.480308990000000 ]    mass: 87.620000  - symbol: Sr # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.519691010000000 ]    mass: 87.620000  - symbol: Sr # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.978560810000000 ]    mass: 87.620000  - symbol: Sr # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.021439190000000 ]    mass: 87.620000  reciprocal_lattice: # without 2pi  - [     0.102195249512078,     0.059002454763022,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.118004909405448,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.139085515240831 ] # c*unit_cell:  lattice:  - [     9.785190650000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.892595330000000,     8.474223700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.189821300000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.328431460000000,  0.479836440000000,  0.738459690000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.720454760000000,  0.101186400000000,  0.568478570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.380731630000000,  0.279545240000000,  0.568478570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.898813600000000,  0.619268370000000,  0.568478570000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.279545240000000,  0.898813600000000,  0.431521430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.619268370000000,  0.720454760000000,  0.431521430000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.101186400000000,  0.380731630000000,  0.431521430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.755873880000000,  0.066160840000000,  0.907203290000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.310286960000000,  0.244126120000000,  0.907203290000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.933839160000000,  0.689713040000000,  0.907203290000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.066160840000000,  0.310286960000000,  0.092796710000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.534934590000000,  0.113745430000000,  0.794160940000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.578810840000000,  0.465065410000000,  0.794160940000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.886254570000000,  0.421189160000000,  0.794160940000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.465065410000000,  0.886254570000000,  0.205839060000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.421189160000000,  0.534934590000000,  0.205839060000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.848595050000000,  0.328431460000000,  0.261540310000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.671568540000000,  0.520163560000000,  0.261540310000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.479836440000000,  0.151404950000000,  0.261540310000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.151404950000000,  0.671568540000000,  0.738459690000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.689713040000000,  0.755873880000000,  0.092796710000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.520163560000000,  0.848595050000000,  0.738459690000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.113745430000000,  0.578810840000000,  0.205839060000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.244126120000000,  0.933839160000000,  0.092796710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.398510800000000,  0.368799060000000,  0.753050890000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.970288250000000,  0.601489200000000,  0.753050890000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.368799060000000,  0.970288250000000,  0.246949110000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.631200940000000,  0.029711750000000,  0.753050890000000 ]    mass: 30.973762    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.029711750000000,  0.398510800000000,  0.246949110000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.601489200000000,  0.631200940000000,  0.246949110000000 ]    mass: 30.973762    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 31  - symbol: Sr # 32    coordinates: [  0.244356210000000,  0.987174260000000,  0.741242740000000 ]    mass: 87.620000    reduced_to: 32  - symbol: Sr # 33    coordinates: [  0.012825740000000,  0.257181970000000,  0.741242740000000 ]    mass: 87.620000    reduced_to: 33  - symbol: Sr # 34    coordinates: [  0.742818030000000,  0.755643790000000,  0.741242740000000 ]    mass: 87.620000    reduced_to: 34  - symbol: Sr # 35    coordinates: [  0.987174260000000,  0.742818030000000,  0.258757260000000 ]    mass: 87.620000    reduced_to: 35  - symbol: Sr # 36    coordinates: [  0.755643790000000,  0.012825740000000,  0.258757260000000 ]    mass: 87.620000    reduced_to: 36  - symbol: Sr # 37    coordinates: [  0.257181970000000,  0.244356210000000,  0.258757260000000 ]    mass: 87.620000    reduced_to: 37  - symbol: Sr # 38    coordinates: [  0.333333330000000,  0.666666670000000,  0.480308990000000 ]    mass: 87.620000    reduced_to: 38  - symbol: Sr # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.519691010000000 ]    mass: 87.620000    reduced_to: 39  - symbol: Sr # 40    coordinates: [  0.333333330000000,  0.666666670000000,  0.978560810000000 ]    mass: 87.620000    reduced_to: 40  - symbol: Sr # 41    coordinates: [  0.666666670000000,  0.333333330000000,  0.021439190000000 ]    mass: 87.620000    reduced_to: 41supercell:  lattice:  - [     9.785190650000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.892595330000000,     8.474223700000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.379642600000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.328431460000000,  0.479836440000000,  0.369229845000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.328431460000000,  0.479836440000000,  0.869229845000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.720454760000000,  0.101186400000000,  0.284239285000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.720454760000000,  0.101186400000000,  0.784239285000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.380731630000000,  0.279545240000000,  0.284239285000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.380731630000000,  0.279545240000000,  0.784239285000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.898813600000000,  0.619268370000000,  0.284239285000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.898813600000000,  0.619268370000000,  0.784239285000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.279545240000000,  0.898813600000000,  0.215760715000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.279545240000000,  0.898813600000000,  0.715760715000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.619268370000000,  0.720454760000000,  0.215760715000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.619268370000000,  0.720454760000000,  0.715760715000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.101186400000000,  0.380731630000000,  0.215760715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.101186400000000,  0.380731630000000,  0.715760715000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.755873880000000,  0.066160840000000,  0.453601645000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.755873880000000,  0.066160840000000,  0.953601645000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.310286960000000,  0.244126120000000,  0.453601645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.310286960000000,  0.244126120000000,  0.953601645000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.933839160000000,  0.689713040000000,  0.453601645000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.933839160000000,  0.689713040000000,  0.953601645000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.066160840000000,  0.310286960000000,  0.046398355000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.066160840000000,  0.310286960000000,  0.546398355000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.534934590000000,  0.113745430000000,  0.397080470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.534934590000000,  0.113745430000000,  0.897080470000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.578810840000000,  0.465065410000000,  0.397080470000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.578810840000000,  0.465065410000000,  0.897080470000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.886254570000000,  0.421189160000000,  0.397080470000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.886254570000000,  0.421189160000000,  0.897080470000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.465065410000000,  0.886254570000000,  0.102919530000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.465065410000000,  0.886254570000000,  0.602919530000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.421189160000000,  0.534934590000000,  0.102919530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.421189160000000,  0.534934590000000,  0.602919530000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.848595050000000,  0.328431460000000,  0.130770155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.848595050000000,  0.328431460000000,  0.630770155000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.671568540000000,  0.520163560000000,  0.130770155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.671568540000000,  0.520163560000000,  0.630770155000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.479836440000000,  0.151404950000000,  0.130770155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.479836440000000,  0.151404950000000,  0.630770155000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.151404950000000,  0.671568540000000,  0.369229845000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.151404950000000,  0.671568540000000,  0.869229845000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.689713040000000,  0.755873880000000,  0.046398355000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.689713040000000,  0.755873880000000,  0.546398355000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.520163560000000,  0.848595050000000,  0.369229845000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.520163560000000,  0.848595050000000,  0.869229845000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.113745430000000,  0.578810840000000,  0.102919530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.113745430000000,  0.578810840000000,  0.602919530000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.244126120000000,  0.933839160000000,  0.046398355000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.244126120000000,  0.933839160000000,  0.546398355000000 ]    mass: 15.999400    reduced_to: 47  - symbol: P  # 49    coordinates: [  0.398510800000000,  0.368799060000000,  0.376525445000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.398510800000000,  0.368799060000000,  0.876525445000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.970288250000000,  0.601489200000000,  0.376525445000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.970288250000000,  0.601489200000000,  0.876525445000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 53    coordinates: [  0.368799060000000,  0.970288250000000,  0.123474555000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 54    coordinates: [  0.368799060000000,  0.970288250000000,  0.623474555000000 ]    mass: 30.973762    reduced_to: 53  - symbol: P  # 55    coordinates: [  0.631200940000000,  0.029711750000000,  0.376525445000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 56    coordinates: [  0.631200940000000,  0.029711750000000,  0.876525445000000 ]    mass: 30.973762    reduced_to: 55  - symbol: P  # 57    coordinates: [  0.029711750000000,  0.398510800000000,  0.123474555000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 58    coordinates: [  0.029711750000000,  0.398510800000000,  0.623474555000000 ]    mass: 30.973762    reduced_to: 57  - symbol: P  # 59    coordinates: [  0.601489200000000,  0.631200940000000,  0.123474555000000 ]    mass: 30.973762    reduced_to: 59  - symbol: P  # 60    coordinates: [  0.601489200000000,  0.631200940000000,  0.623474555000000 ]    mass: 30.973762    reduced_to: 59  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 61  - symbol: Sr # 63    coordinates: [  0.244356210000000,  0.987174260000000,  0.370621370000000 ]    mass: 87.620000    reduced_to: 63  - symbol: Sr # 64    coordinates: [  0.244356210000000,  0.987174260000000,  0.870621370000000 ]    mass: 87.620000    reduced_to: 63  - 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