# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/70648f5f-b6df-49dd-8925-09823e041b09/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 In3SnI5 / P2_1/c (14) / materials id 568522](https://mdr.nims.go.jp/datasets/93d94235-45e3-47b0-86d4-540e62eb22ec)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.718302090000000,     0.000000000000000,     0.016197000000000 ] # a  - [     0.000000000000000,     8.678829360000000,     0.000000000000000 ] # b  - [    -7.206992380000000,     0.000000000000000,    16.877193940000002 ] # c  points:  - symbol: In # 1    coordinates: [  0.071917900000000,  0.802300860000000,  0.030605030000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.928082100000000,  0.197699140000000,  0.969394970000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.889971940000000,  0.693871390000000,  0.251170530000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.110028060000000,  0.193871390000000,  0.248829470000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.928082100000000,  0.302300860000000,  0.469394970000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.616421820000000,  0.534516300000000,  0.749259540000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.110028060000000,  0.306128610000000,  0.748829470000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.616421820000000,  0.965483700000000,  0.249259540000000 ]    mass: 114.818000  - symbol: In # 9    coordinates: [  0.889971940000000,  0.806128610000000,  0.751170530000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.383578180000000,  0.465483700000000,  0.250740460000000 ]    mass: 114.818000  - symbol: In # 11    coordinates: [  0.383578180000000,  0.034516300000000,  0.750740460000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.071917900000000,  0.697699140000000,  0.530605030000000 ]    mass: 114.818000  - symbol: Sn # 13    coordinates: [  0.608507060000000,  0.323785620000000,  0.083030200000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.391492940000000,  0.676214380000000,  0.916969800000000 ]    mass: 118.710000  - symbol: Sn # 15    coordinates: [  0.608507060000000,  0.176214380000000,  0.583030200000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.391492940000000,  0.823785620000000,  0.416969800000000 ]    mass: 118.710000  - symbol: I  # 17    coordinates: [  0.761189710000000,  0.331935040000000,  0.262404030000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.200730640000000,  0.982904790000000,  0.893128310000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.313927630000000,  0.333971630000000,  0.612292310000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.533581730000000,  0.346420020000000,  0.892683150000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.533581730000000,  0.153579980000000,  0.392683150000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.945802560000000,  0.010364020000000,  0.603155840000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.238810290000000,  0.668064960000000,  0.737595970000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.686072370000000,  0.833971630000000,  0.887707690000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.466418270000000,  0.653579980000000,  0.107316850000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.238810290000000,  0.831935040000000,  0.237595970000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.945802560000000,  0.489635980000000,  0.103155840000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.466418270000000,  0.846420020000000,  0.607316850000000 ]    mass: 126.904470  - symbol: I  # 29    coordinates: [  0.054197440000000,  0.510364020000000,  0.896844160000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.761189710000000,  0.168064960000000,  0.762404030000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.200730640000000,  0.517095210000000,  0.393128310000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.799269360000000,  0.017095210000000,  0.106871690000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.686072370000000,  0.666028370000000,  0.387707690000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.054197440000000,  0.989635980000000,  0.396844160000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.799269360000000,  0.482904790000000,  0.606871690000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.313927630000000,  0.166028370000000,  0.112292310000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.114610308726703,     0.000000000000000,     0.048941525741737 ] # a*  - [     0.000000000000000,     0.115222912966686,     0.000000000000000 ] # b*  - [    -0.000109991221114,     0.000000000000000,     0.059204586832375 ] # c*unit_cell:  lattice:  - [     8.718302090000000,     0.000000000000000,     0.016197000000000 ] # a  - [     0.000000000000000,     8.678829360000000,     0.000000000000000 ] # b  - [    -7.206992380000000,     0.000000000000000,    16.877193940000002 ] # c  points:  - symbol: In # 1    coordinates: [  0.071917900000000,  0.802300860000000,  0.030605030000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.928082100000000,  0.197699140000000,  0.969394970000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.889971940000000,  0.693871390000000,  0.251170530000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.110028060000000,  0.193871390000000,  0.248829470000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.928082100000000,  0.302300860000000,  0.469394970000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.616421820000000,  0.534516300000000,  0.749259540000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.110028060000000,  0.306128610000000,  0.748829470000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.616421820000000,  0.965483700000000,  0.249259540000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 9    coordinates: [  0.889971940000000,  0.806128610000000,  0.751170530000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.383578180000000,  0.465483700000000,  0.250740460000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.383578180000000,  0.034516300000000,  0.750740460000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.071917900000000,  0.697699140000000,  0.530605030000000 ]    mass: 114.818000    reduced_to: 12  - symbol: Sn # 13    coordinates: [  0.608507060000000,  0.323785620000000,  0.083030200000000 ]    mass: 118.710000    reduced_to: 13  - symbol: Sn # 14    coordinates: [  0.391492940000000,  0.676214380000000,  0.916969800000000 ]    mass: 118.710000    reduced_to: 14  - symbol: Sn # 15    coordinates: [  0.608507060000000,  0.176214380000000,  0.583030200000000 ]    mass: 118.710000    reduced_to: 15  - symbol: Sn # 16    coordinates: [  0.391492940000000,  0.823785620000000,  0.416969800000000 ]    mass: 118.710000    reduced_to: 16  - symbol: I  # 17    coordinates: [  0.761189710000000,  0.331935040000000,  0.262404030000000 ]    mass: 126.904470    reduced_to: 17  - symbol: I  # 18    coordinates: [  0.200730640000000,  0.982904790000000,  0.893128310000000 ]    mass: 126.904470    reduced_to: 18  - symbol: I  # 19    coordinates: [  0.313927630000000,  0.333971630000000,  0.612292310000000 ]    mass: 126.904470    reduced_to: 19  - symbol: I  # 20    coordinates: [  0.533581730000000,  0.346420020000000,  0.892683150000000 ]    mass: 126.904470    reduced_to: 20  - symbol: I  # 21    coordinates: [  0.533581730000000,  0.153579980000000,  0.392683150000000 ]    mass: 126.904470    reduced_to: 21  - symbol: I  # 22    coordinates: [  0.945802560000000,  0.010364020000000,  0.603155840000000 ]    mass: 126.904470    reduced_to: 22  - symbol: I  # 23    coordinates: [  0.238810290000000,  0.668064960000000,  0.737595970000000 ]    mass: 126.904470    reduced_to: 23  - symbol: I  # 24    coordinates: [  0.686072370000000,  0.833971630000000,  0.887707690000000 ]    mass: 126.904470    reduced_to: 24  - symbol: I  # 25    coordinates: [  0.466418270000000,  0.653579980000000,  0.107316850000000 ]    mass: 126.904470    reduced_to: 25  - symbol: I  # 26    coordinates: [  0.238810290000000,  0.831935040000000,  0.237595970000000 ]    mass: 126.904470    reduced_to: 26  - symbol: I  # 27    coordinates: [  0.945802560000000,  0.489635980000000,  0.103155840000000 ]    mass: 126.904470    reduced_to: 27  - symbol: I  # 28    coordinates: [  0.466418270000000,  0.846420020000000,  0.607316850000000 ]    mass: 126.904470    reduced_to: 28  - symbol: I  # 29    coordinates: [  0.054197440000000,  0.510364020000000,  0.896844160000000 ]    mass: 126.904470    reduced_to: 29  - symbol: I  # 30    coordinates: [  0.761189710000000,  0.168064960000000,  0.762404030000000 ]    mass: 126.904470    reduced_to: 30  - symbol: I  # 31    coordinates: [  0.200730640000000,  0.517095210000000,  0.393128310000000 ]    mass: 126.904470    reduced_to: 31  - symbol: I  # 32    coordinates: [  0.799269360000000,  0.017095210000000,  0.106871690000000 ]    mass: 126.904470    reduced_to: 32  - symbol: I  # 33    coordinates: [  0.686072370000000,  0.666028370000000,  0.387707690000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.054197440000000,  0.989635980000000,  0.396844160000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.799269360000000,  0.482904790000000,  0.606871690000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.313927630000000,  0.166028370000000,  0.112292310000000 ]    mass: 126.904470    reduced_to: 36supercell:  lattice:  - [    17.436604180000000,     0.000000000000000,     0.032394000000000 ] # a  - [     0.000000000000000,    17.357658720000000,     0.000000000000000 ] # b  - [    -7.206992380000000,     0.000000000000000,    16.877193940000002 ] # c  points:  - symbol: In # 1    coordinates: [  0.035958950000000,  0.401150430000000,  0.030605030000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.535958950000000,  0.401150430000000,  0.030605030000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.035958950000000,  0.901150430000000,  0.030605030000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 4    coordinates: [  0.535958950000000,  0.901150430000000,  0.030605030000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 5    coordinates: [  0.464041050000000,  0.098849570000000,  0.969394970000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.964041050000000,  0.098849570000000,  0.969394970000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 7    coordinates: [  0.464041050000000,  0.598849570000000,  0.969394970000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 8    coordinates: [  0.964041050000000,  0.598849570000000,  0.969394970000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 9    coordinates: [  0.444985970000000,  0.346935695000000,  0.251170530000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.944985970000000,  0.346935695000000,  0.251170530000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 11    coordinates: [  0.444985970000000,  0.846935695000000,  0.251170530000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 12    coordinates: [  0.944985970000000,  0.846935695000000,  0.251170530000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 13    coordinates: [  0.055014030000000,  0.096935695000000,  0.248829470000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.555014030000000,  0.096935695000000,  0.248829470000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 15    coordinates: [  0.055014030000000,  0.596935695000000,  0.248829470000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 16    coordinates: [  0.555014030000000,  0.596935695000000,  0.248829470000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 17    coordinates: [  0.464041050000000,  0.151150430000000,  0.469394970000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.964041050000000,  0.151150430000000,  0.469394970000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 19    coordinates: [  0.464041050000000,  0.651150430000000,  0.469394970000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 20    coordinates: [  0.964041050000000,  0.651150430000000,  0.469394970000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 21    coordinates: [  0.308210910000000,  0.267258150000000,  0.749259540000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.808210910000000,  0.267258150000000,  0.749259540000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 23    coordinates: [  0.308210910000000,  0.767258150000000,  0.749259540000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 24    coordinates: [  0.808210910000000,  0.767258150000000,  0.749259540000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 25    coordinates: [  0.055014030000000,  0.153064305000000,  0.748829470000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.555014030000000,  0.153064305000000,  0.748829470000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 27    coordinates: [  0.055014030000000,  0.653064305000000,  0.748829470000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 28    coordinates: [  0.555014030000000,  0.653064305000000,  0.748829470000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 29    coordinates: [  0.308210910000000,  0.482741850000000,  0.249259540000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 30    coordinates: [  0.808210910000000,  0.482741850000000,  0.249259540000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 31    coordinates: [  0.308210910000000,  0.982741850000000,  0.249259540000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 32    coordinates: [  0.808210910000000,  0.982741850000000,  0.249259540000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 33    coordinates: [  0.444985970000000,  0.403064305000000,  0.751170530000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.944985970000000,  0.403064305000000,  0.751170530000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 35    coordinates: [  0.444985970000000,  0.903064305000000,  0.751170530000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 36    coordinates: [  0.944985970000000,  0.903064305000000,  0.751170530000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 37    coordinates: [  0.191789090000000,  0.232741850000000,  0.250740460000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.691789090000000,  0.232741850000000,  0.250740460000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 39    coordinates: [  0.191789090000000,  0.732741850000000,  0.250740460000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 40    coordinates: [  0.691789090000000,  0.732741850000000,  0.250740460000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 41    coordinates: [  0.191789090000000,  0.017258150000000,  0.750740460000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.691789090000000,  0.017258150000000,  0.750740460000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 43    coordinates: [  0.191789090000000,  0.517258150000000,  0.750740460000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 44    coordinates: [  0.691789090000000,  0.517258150000000,  0.750740460000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 45    coordinates: [  0.035958950000000,  0.348849570000000,  0.530605030000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 46    coordinates: [  0.535958950000000,  0.348849570000000,  0.530605030000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 47    coordinates: [  0.035958950000000,  0.848849570000000,  0.530605030000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 48    coordinates: [  0.535958950000000,  0.848849570000000,  0.530605030000000 ]    mass: 114.818000    reduced_to: 45  - symbol: Sn # 49    coordinates: [  0.304253530000000,  0.161892810000000,  0.083030200000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 50    coordinates: [  0.804253530000000,  0.161892810000000,  0.083030200000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 51    coordinates: [  0.304253530000000,  0.661892810000000,  0.083030200000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 52    coordinates: [  0.804253530000000,  0.661892810000000,  0.083030200000000 ]    mass: 118.710000    reduced_to: 49  - symbol: Sn # 53    coordinates: [  0.195746470000000,  0.338107190000000,  0.916969800000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 54    coordinates: [  0.695746470000000,  0.338107190000000,  0.916969800000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 55    coordinates: [  0.195746470000000,  0.838107190000000,  0.916969800000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 56    coordinates: [  0.695746470000000,  0.838107190000000,  0.916969800000000 ]    mass: 118.710000    reduced_to: 53  - symbol: Sn # 57    coordinates: [  0.304253530000000,  0.088107190000000,  0.583030200000000 ]    mass: 118.710000    reduced_to: 57  - 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