# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/368fd8c6-b28e-47a6-97f5-f2e2aa29ba36/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 In7Cl9 / Pa-3 (205) / materials id 28730](https://mdr.nims.go.jp/datasets/6a7f4890-16c5-4e03-82b7-24ac9423f6d8)

## 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:  - [    11.907627400000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.907627400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.907627400000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.947320710000000,  0.200057410000000,  0.452420870000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.447320710000000,  0.299942590000000,  0.547579130000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.052679290000000,  0.700057410000000,  0.047579130000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.299942590000000,  0.547579130000000,  0.447320710000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.047579130000000,  0.052679290000000,  0.700057410000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.547579130000000,  0.447320710000000,  0.299942590000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.200057410000000,  0.452420870000000,  0.947320710000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.452420870000000,  0.947320710000000,  0.200057410000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.700057410000000,  0.047579130000000,  0.052679290000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.799942590000000,  0.952420870000000,  0.552679290000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.952420870000000,  0.552679290000000,  0.799942590000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.552679290000000,  0.799942590000000,  0.952420870000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.052679290000000,  0.799942590000000,  0.547579130000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.552679290000000,  0.700057410000000,  0.452420870000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.947320710000000,  0.299942590000000,  0.952420870000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.831685590000000,  0.668314410000000,  0.331685590000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.700057410000000,  0.452420870000000,  0.552679290000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.452420870000000,  0.552679290000000,  0.700057410000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.799942590000000,  0.547579130000000,  0.052679290000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.547579130000000,  0.052679290000000,  0.799942590000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.299942590000000,  0.952420870000000,  0.947320710000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.200057410000000,  0.047579130000000,  0.447320710000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.047579130000000,  0.447320710000000,  0.200057410000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.447320710000000,  0.200057410000000,  0.047579130000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.168314410000000,  0.331685590000000,  0.668314410000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.331685590000000,  0.668314410000000,  0.168314410000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.668314410000000,  0.168314410000000,  0.331685590000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.831685590000000,  0.831685590000000,  0.831685590000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  - symbol: Cl # 33    coordinates: [  0.168314410000000,  0.168314410000000,  0.168314410000000 ]    mass: 35.453000  - symbol: Cl # 34    coordinates: [  0.331685590000000,  0.831685590000000,  0.668314410000000 ]    mass: 35.453000  - symbol: Cl # 35    coordinates: [  0.668314410000000,  0.331685590000000,  0.831685590000000 ]    mass: 35.453000  - symbol: Cl # 36    coordinates: [  0.952420870000000,  0.947320710000000,  0.299942590000000 ]    mass: 35.453000  - symbol: In # 37    coordinates: [  0.818762590000000,  0.427274740000000,  0.324839080000000 ]    mass: 114.818000  - symbol: In # 38    coordinates: [  0.318762590000000,  0.072725260000000,  0.675160920000000 ]    mass: 114.818000  - symbol: In # 39    coordinates: [  0.181237410000000,  0.927274740000000,  0.175160920000000 ]    mass: 114.818000  - symbol: In # 40    coordinates: [  0.072725260000000,  0.675160920000000,  0.318762590000000 ]    mass: 114.818000  - symbol: In # 41    coordinates: [  0.175160920000000,  0.181237410000000,  0.927274740000000 ]    mass: 114.818000  - symbol: In # 42    coordinates: [  0.675160920000000,  0.318762590000000,  0.072725260000000 ]    mass: 114.818000  - symbol: In # 43    coordinates: [  0.427274740000000,  0.324839080000000,  0.818762590000000 ]    mass: 114.818000  - symbol: In # 44    coordinates: [  0.324839080000000,  0.818762590000000,  0.427274740000000 ]    mass: 114.818000  - symbol: In # 45    coordinates: [  0.927274740000000,  0.175160920000000,  0.181237410000000 ]    mass: 114.818000  - symbol: In # 46    coordinates: [  0.572725260000000,  0.824839080000000,  0.681237410000000 ]    mass: 114.818000  - symbol: In # 47    coordinates: [  0.824839080000000,  0.681237410000000,  0.572725260000000 ]    mass: 114.818000  - symbol: In # 48    coordinates: [  0.681237410000000,  0.572725260000000,  0.824839080000000 ]    mass: 114.818000  - symbol: In # 49    coordinates: [  0.181237410000000,  0.572725260000000,  0.675160920000000 ]    mass: 114.818000  - symbol: In # 50    coordinates: [  0.681237410000000,  0.927274740000000,  0.324839080000000 ]    mass: 114.818000  - symbol: In # 51    coordinates: [  0.818762590000000,  0.072725260000000,  0.824839080000000 ]    mass: 114.818000  - symbol: In # 52    coordinates: [  0.927274740000000,  0.324839080000000,  0.681237410000000 ]    mass: 114.818000  - symbol: In # 53    coordinates: [  0.824839080000000,  0.818762590000000,  0.072725260000000 ]    mass: 114.818000  - symbol: In # 54    coordinates: [  0.324839080000000,  0.681237410000000,  0.927274740000000 ]    mass: 114.818000  - symbol: In # 55    coordinates: [  0.572725260000000,  0.675160920000000,  0.181237410000000 ]    mass: 114.818000  - symbol: In # 56    coordinates: [  0.675160920000000,  0.181237410000000,  0.572725260000000 ]    mass: 114.818000  - symbol: In # 57    coordinates: [  0.072725260000000,  0.824839080000000,  0.818762590000000 ]    mass: 114.818000  - symbol: In # 58    coordinates: [  0.427274740000000,  0.175160920000000,  0.318762590000000 ]    mass: 114.818000  - symbol: In # 59    coordinates: [  0.175160920000000,  0.318762590000000,  0.427274740000000 ]    mass: 114.818000  - symbol: In # 60    coordinates: [  0.318762590000000,  0.427274740000000,  0.175160920000000 ]    mass: 114.818000  - symbol: In # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000  - symbol: In # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.083979785931159,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.083979785931159,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.083979785931159 ] # c*unit_cell:  lattice:  - [    11.907627400000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.907627400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.907627400000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.947320710000000,  0.200057410000000,  0.452420870000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.447320710000000,  0.299942590000000,  0.547579130000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.052679290000000,  0.700057410000000,  0.047579130000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.299942590000000,  0.547579130000000,  0.447320710000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.047579130000000,  0.052679290000000,  0.700057410000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.547579130000000,  0.447320710000000,  0.299942590000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.200057410000000,  0.452420870000000,  0.947320710000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.452420870000000,  0.947320710000000,  0.200057410000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.700057410000000,  0.047579130000000,  0.052679290000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.799942590000000,  0.952420870000000,  0.552679290000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.952420870000000,  0.552679290000000,  0.799942590000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.552679290000000,  0.799942590000000,  0.952420870000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.052679290000000,  0.799942590000000,  0.547579130000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.552679290000000,  0.700057410000000,  0.452420870000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.947320710000000,  0.299942590000000,  0.952420870000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.831685590000000,  0.668314410000000,  0.331685590000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.700057410000000,  0.452420870000000,  0.552679290000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.452420870000000,  0.552679290000000,  0.700057410000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.799942590000000,  0.547579130000000,  0.052679290000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.547579130000000,  0.052679290000000,  0.799942590000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.299942590000000,  0.952420870000000,  0.947320710000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.200057410000000,  0.047579130000000,  0.447320710000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.047579130000000,  0.447320710000000,  0.200057410000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.447320710000000,  0.200057410000000,  0.047579130000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.168314410000000,  0.331685590000000,  0.668314410000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.331685590000000,  0.668314410000000,  0.168314410000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.668314410000000,  0.168314410000000,  0.331685590000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.831685590000000,  0.831685590000000,  0.831685590000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.168314410000000,  0.168314410000000,  0.168314410000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.331685590000000,  0.831685590000000,  0.668314410000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.668314410000000,  0.331685590000000,  0.831685590000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.952420870000000,  0.947320710000000,  0.299942590000000 ]    mass: 35.453000    reduced_to: 36  - symbol: In # 37    coordinates: [  0.818762590000000,  0.427274740000000,  0.324839080000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.318762590000000,  0.072725260000000,  0.675160920000000 ]    mass: 114.818000    reduced_to: 38  - symbol: In # 39    coordinates: [  0.181237410000000,  0.927274740000000,  0.175160920000000 ]    mass: 114.818000    reduced_to: 39  - symbol: In # 40    coordinates: [  0.072725260000000,  0.675160920000000,  0.318762590000000 ]    mass: 114.818000    reduced_to: 40  - symbol: In # 41    coordinates: [  0.175160920000000,  0.181237410000000,  0.927274740000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.675160920000000,  0.318762590000000,  0.072725260000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.427274740000000,  0.324839080000000,  0.818762590000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.324839080000000,  0.818762590000000,  0.427274740000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.927274740000000,  0.175160920000000,  0.181237410000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 46    coordinates: [  0.572725260000000,  0.824839080000000,  0.681237410000000 ]    mass: 114.818000    reduced_to: 46  - symbol: In # 47    coordinates: [  0.824839080000000,  0.681237410000000,  0.572725260000000 ]    mass: 114.818000    reduced_to: 47  - symbol: In # 48    coordinates: [  0.681237410000000,  0.572725260000000,  0.824839080000000 ]    mass: 114.818000    reduced_to: 48  - symbol: In # 49    coordinates: [  0.181237410000000,  0.572725260000000,  0.675160920000000 ]    mass: 114.818000    reduced_to: 49  - symbol: In # 50    coordinates: [  0.681237410000000,  0.927274740000000,  0.324839080000000 ]    mass: 114.818000    reduced_to: 50  - symbol: In # 51    coordinates: [  0.818762590000000,  0.072725260000000,  0.824839080000000 ]    mass: 114.818000    reduced_to: 51  - symbol: In # 52    coordinates: [  0.927274740000000,  0.324839080000000,  0.681237410000000 ]    mass: 114.818000    reduced_to: 52  - symbol: In # 53    coordinates: [  0.824839080000000,  0.818762590000000,  0.072725260000000 ]    mass: 114.818000    reduced_to: 53  - symbol: In # 54    coordinates: [  0.324839080000000,  0.681237410000000,  0.927274740000000 ]    mass: 114.818000    reduced_to: 54  - symbol: In # 55    coordinates: [  0.572725260000000,  0.675160920000000,  0.181237410000000 ]    mass: 114.818000    reduced_to: 55  - symbol: In # 56    coordinates: [  0.675160920000000,  0.181237410000000,  0.572725260000000 ]    mass: 114.818000    reduced_to: 56  - symbol: In # 57    coordinates: [  0.072725260000000,  0.824839080000000,  0.818762590000000 ]    mass: 114.818000    reduced_to: 57  - symbol: In # 58    coordinates: [  0.427274740000000,  0.175160920000000,  0.318762590000000 ]    mass: 114.818000    reduced_to: 58  - symbol: In # 59    coordinates: [  0.175160920000000,  0.318762590000000,  0.427274740000000 ]    mass: 114.818000    reduced_to: 59  - symbol: In # 60    coordinates: [  0.318762590000000,  0.427274740000000,  0.175160920000000 ]    mass: 114.818000    reduced_to: 60  - symbol: In # 61    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 61  - symbol: In # 62    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 62  - symbol: In # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 114.818000    reduced_to: 63  - symbol: In # 64    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 64supercell:  lattice:  - [    11.907627400000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.907627400000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.907627400000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.947320710000000,  0.200057410000000,  0.452420870000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.447320710000000,  0.299942590000000,  0.547579130000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.052679290000000,  0.700057410000000,  0.047579130000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.299942590000000,  0.547579130000000,  0.447320710000000 ]    mass: 35.453000    reduced_to: 4  - 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