# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cd312558-73fe-4104-a4cc-bc6f18ce4c80/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 / C2/c (15) / materials id 28871](https://mdr.nims.go.jp/datasets/967f23fa-b8b3-4d6e-ada1-f7227e5ee6e0)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.129384980000000,    -6.135964790000000,    -0.024006485000000 ] # a  - [     6.129384980000000,     6.135964790000000,    -0.024006485000000 ] # b  - [    -3.204651100000000,     0.000000000000000,    17.062513639999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.972715640000000,  0.027284360000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.027284360000000,  0.972715640000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.472458900000000,  0.256882780000000,  0.747897200000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.743117220000000,  0.527541100000000,  0.752102800000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.527541100000000,  0.743117220000000,  0.252102800000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.256882780000000,  0.472458900000000,  0.247897200000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.243511140000000,  0.756488860000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.756488860000000,  0.243511140000000,  0.250000000000000 ]    mass: 114.818000  - symbol: In # 9    coordinates: [  0.551072540000000,  0.807342100000000,  0.529538440000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.192657900000000,  0.448927460000000,  0.970461560000000 ]    mass: 114.818000  - symbol: In # 11    coordinates: [  0.448927460000000,  0.192657900000000,  0.470461560000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.807342100000000,  0.551072540000000,  0.029538440000000 ]    mass: 114.818000  - symbol: Sn # 13    coordinates: [  0.059910900000000,  0.341572760000000,  0.582586620000000 ]    mass: 118.710000  - symbol: Sn # 14    coordinates: [  0.658427240000000,  0.940089100000000,  0.917413380000000 ]    mass: 118.710000  - symbol: Sn # 15    coordinates: [  0.940089100000000,  0.658427240000000,  0.417413380000000 ]    mass: 118.710000  - symbol: Sn # 16    coordinates: [  0.341572760000000,  0.059910900000000,  0.082586620000000 ]    mass: 118.710000  - symbol: I  # 17    coordinates: [  0.749073930000000,  0.186772070000000,  0.614120630000000 ]    mass: 126.904470  - symbol: I  # 18    coordinates: [  0.813227930000000,  0.250926070000000,  0.885879370000000 ]    mass: 126.904470  - symbol: I  # 19    coordinates: [  0.250926070000000,  0.813227930000000,  0.385879370000000 ]    mass: 126.904470  - symbol: I  # 20    coordinates: [  0.186772070000000,  0.749073930000000,  0.114120630000000 ]    mass: 126.904470  - symbol: I  # 21    coordinates: [  0.111514230000000,  0.399231390000000,  0.760891920000000 ]    mass: 126.904470  - symbol: I  # 22    coordinates: [  0.600768610000000,  0.888485770000000,  0.739108080000000 ]    mass: 126.904470  - symbol: I  # 23    coordinates: [  0.888485770000000,  0.600768610000000,  0.239108080000000 ]    mass: 126.904470  - symbol: I  # 24    coordinates: [  0.399231390000000,  0.111514230000000,  0.260891920000000 ]    mass: 126.904470  - symbol: I  # 25    coordinates: [  0.238659750000000,  0.040581970000000,  0.605769920000000 ]    mass: 126.904470  - symbol: I  # 26    coordinates: [  0.959418030000000,  0.761340250000000,  0.894230080000000 ]    mass: 126.904470  - symbol: I  # 27    coordinates: [  0.761340250000000,  0.959418030000000,  0.394230080000000 ]    mass: 126.904470  - symbol: I  # 28    coordinates: [  0.040581970000000,  0.238659750000000,  0.105769920000000 ]    mass: 126.904470  - symbol: I  # 29    coordinates: [  0.905887090000000,  0.678791230000000,  0.606026060000000 ]    mass: 126.904470  - symbol: I  # 30    coordinates: [  0.321208770000000,  0.094112910000000,  0.893973940000000 ]    mass: 126.904470  - symbol: I  # 31    coordinates: [  0.094112910000000,  0.321208770000000,  0.393973940000000 ]    mass: 126.904470  - symbol: I  # 32    coordinates: [  0.678791230000000,  0.905887090000000,  0.106026060000000 ]    mass: 126.904470  - symbol: I  # 33    coordinates: [  0.384015210000000,  0.515375150000000,  0.602481950000000 ]    mass: 126.904470  - symbol: I  # 34    coordinates: [  0.484624850000000,  0.615984790000000,  0.897518050000000 ]    mass: 126.904470  - symbol: I  # 35    coordinates: [  0.615984790000000,  0.484624850000000,  0.397518050000000 ]    mass: 126.904470  - symbol: I  # 36    coordinates: [  0.515375150000000,  0.384015210000000,  0.102481950000000 ]    mass: 126.904470  reciprocal_lattice: # without 2pi  - [     0.081634304080111,    -0.081486777892674,     0.015332410445948 ] # a*  - [     0.081634304080111,     0.081486777892674,     0.015332410445948 ] # b*  - [     0.000229714418137,     0.000000000000000,     0.058651156311267 ] # c*unit_cell:  lattice:  - [    12.258769960000000,     0.000000000000000,    -0.048012970000000 ] # a  - [     0.000000000000000,    12.271929580000000,     0.000000000000000 ] # b  - [    -3.204651100000000,     0.000000000000000,    17.062513639999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.500000000000000,  0.527284360000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.500000000000000,  0.472715640000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.364670840000000,  0.892211940000000,  0.747897200000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.635329160000000,  0.892211940000000,  0.752102800000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.635329160000000,  0.107788060000000,  0.252102800000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.364670840000000,  0.107788060000000,  0.247897200000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.500000000000000,  0.256488860000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.500000000000000,  0.743511140000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 9    coordinates: [  0.679207320000000,  0.128134780000000,  0.529538440000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.320792680000000,  0.128134780000000,  0.970461560000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.320792680000000,  0.871865220000000,  0.470461560000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.679207320000000,  0.871865220000000,  0.029538440000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.000000000000000,  0.027284360000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 14    coordinates: [  0.000000000000000,  0.972715640000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 15    coordinates: [  0.864670840000000,  0.392211940000000,  0.747897200000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 16    coordinates: [  0.135329160000000,  0.392211940000000,  0.752102800000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 17    coordinates: [  0.135329160000000,  0.607788060000000,  0.252102800000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 18    coordinates: [  0.864670840000000,  0.607788060000000,  0.247897200000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 19    coordinates: [  0.000000000000000,  0.756488860000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 20    coordinates: [  0.000000000000000,  0.243511140000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 21    coordinates: [  0.179207320000000,  0.628134780000000,  0.529538440000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 22    coordinates: [  0.820792680000000,  0.628134780000000,  0.970461560000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 23    coordinates: [  0.820792680000000,  0.371865220000000,  0.470461560000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 24    coordinates: [  0.179207320000000,  0.371865220000000,  0.029538440000000 ]    mass: 114.818000    reduced_to: 12  - symbol: Sn # 25    coordinates: [  0.200741830000000,  0.140830930000000,  0.582586620000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 26    coordinates: [  0.799258170000000,  0.140830930000000,  0.917413380000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 27    coordinates: [  0.799258170000000,  0.859169070000000,  0.417413380000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 28    coordinates: [  0.200741830000000,  0.859169070000000,  0.082586620000000 ]    mass: 118.710000    reduced_to: 28  - symbol: Sn # 29    coordinates: [  0.700741830000000,  0.640830930000000,  0.582586620000000 ]    mass: 118.710000    reduced_to: 25  - symbol: Sn # 30    coordinates: [  0.299258170000000,  0.640830930000000,  0.917413380000000 ]    mass: 118.710000    reduced_to: 26  - symbol: Sn # 31    coordinates: [  0.299258170000000,  0.359169070000000,  0.417413380000000 ]    mass: 118.710000    reduced_to: 27  - symbol: Sn # 32    coordinates: [  0.700741830000000,  0.359169070000000,  0.082586620000000 ]    mass: 118.710000    reduced_to: 28  - symbol: I  # 33    coordinates: [  0.467923000000000,  0.718849070000000,  0.614120630000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 34    coordinates: [  0.532077000000000,  0.718849070000000,  0.885879370000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 35    coordinates: [  0.532077000000000,  0.281150930000000,  0.385879370000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 36    coordinates: [  0.467923000000000,  0.281150930000000,  0.114120630000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 37    coordinates: [  0.255372810000000,  0.143858580000000,  0.760891920000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 38    coordinates: [  0.744627190000000,  0.143858580000000,  0.739108080000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 39    coordinates: [  0.744627190000000,  0.856141420000000,  0.239108080000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 40    coordinates: [  0.255372810000000,  0.856141420000000,  0.260891920000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 41    coordinates: [  0.139620860000000,  0.900961110000000,  0.605769920000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 42    coordinates: [  0.860379140000000,  0.900961110000000,  0.894230080000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 43    coordinates: [  0.860379140000000,  0.099038890000000,  0.394230080000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 44    coordinates: [  0.139620860000000,  0.099038890000000,  0.105769920000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 45    coordinates: [  0.792339160000000,  0.886452070000000,  0.606026060000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 46    coordinates: [  0.207660840000000,  0.886452070000000,  0.893973940000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 47    coordinates: [  0.207660840000000,  0.113547930000000,  0.393973940000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 48    coordinates: [  0.792339160000000,  0.113547930000000,  0.106026060000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 49    coordinates: [  0.449695180000000,  0.065679970000000,  0.602481950000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 50    coordinates: [  0.550304820000000,  0.065679970000000,  0.897518050000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 51    coordinates: [  0.550304820000000,  0.934320030000000,  0.397518050000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 52    coordinates: [  0.449695180000000,  0.934320030000000,  0.102481950000000 ]    mass: 126.904470    reduced_to: 52  - symbol: I  # 53    coordinates: [  0.967923000000000,  0.218849070000000,  0.614120630000000 ]    mass: 126.904470    reduced_to: 33  - symbol: I  # 54    coordinates: [  0.032077000000000,  0.218849070000000,  0.885879370000000 ]    mass: 126.904470    reduced_to: 34  - symbol: I  # 55    coordinates: [  0.032077000000000,  0.781150930000000,  0.385879370000000 ]    mass: 126.904470    reduced_to: 35  - symbol: I  # 56    coordinates: [  0.967923000000000,  0.781150930000000,  0.114120630000000 ]    mass: 126.904470    reduced_to: 36  - symbol: I  # 57    coordinates: [  0.755372810000000,  0.643858580000000,  0.760891920000000 ]    mass: 126.904470    reduced_to: 37  - symbol: I  # 58    coordinates: [  0.244627190000000,  0.643858580000000,  0.739108080000000 ]    mass: 126.904470    reduced_to: 38  - symbol: I  # 59    coordinates: [  0.244627190000000,  0.356141420000000,  0.239108080000000 ]    mass: 126.904470    reduced_to: 39  - symbol: I  # 60    coordinates: [  0.755372810000000,  0.356141420000000,  0.260891920000000 ]    mass: 126.904470    reduced_to: 40  - symbol: I  # 61    coordinates: [  0.639620860000000,  0.400961110000000,  0.605769920000000 ]    mass: 126.904470    reduced_to: 41  - symbol: I  # 62    coordinates: [  0.360379140000000,  0.400961110000000,  0.894230080000000 ]    mass: 126.904470    reduced_to: 42  - symbol: I  # 63    coordinates: [  0.360379140000000,  0.599038890000000,  0.394230080000000 ]    mass: 126.904470    reduced_to: 43  - symbol: I  # 64    coordinates: [  0.639620860000000,  0.599038890000000,  0.105769920000000 ]    mass: 126.904470    reduced_to: 44  - symbol: I  # 65    coordinates: [  0.292339160000000,  0.386452070000000,  0.606026060000000 ]    mass: 126.904470    reduced_to: 45  - symbol: I  # 66    coordinates: [  0.707660840000000,  0.386452070000000,  0.893973940000000 ]    mass: 126.904470    reduced_to: 46  - symbol: I  # 67    coordinates: [  0.707660840000000,  0.613547930000000,  0.393973940000000 ]    mass: 126.904470    reduced_to: 47  - symbol: I  # 68    coordinates: [  0.292339160000000,  0.613547930000000,  0.106026060000000 ]    mass: 126.904470    reduced_to: 48  - symbol: I  # 69    coordinates: [  0.949695180000000,  0.565679970000000,  0.602481950000000 ]    mass: 126.904470    reduced_to: 49  - symbol: I  # 70    coordinates: [  0.050304820000000,  0.565679970000000,  0.897518050000000 ]    mass: 126.904470    reduced_to: 50  - symbol: I  # 71    coordinates: [  0.050304820000000,  0.434320030000000,  0.397518050000000 ]    mass: 126.904470    reduced_to: 51  - symbol: I  # 72    coordinates: [  0.949695180000000,  0.434320030000000,  0.102481950000000 ]    mass: 126.904470    reduced_to: 52supercell:  lattice:  - [    24.517539920000001,     0.000000000000000,    -0.096025940000000 ] # a  - [     0.000000000000000,    12.271929580000000,     0.000000000000000 ] # b  - [    -3.204651100000000,     0.000000000000000,    17.062513639999999 ] # c  points:  - symbol: In # 1    coordinates: [  0.250000000000000,  0.527284360000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.750000000000000,  0.527284360000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 3    coordinates: [  0.250000000000000,  0.472715640000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.750000000000000,  0.472715640000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 5    coordinates: [  0.182335420000000,  0.892211940000000,  0.747897200000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.682335420000000,  0.892211940000000,  0.747897200000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 7    coordinates: [  0.317664580000000,  0.892211940000000,  0.752102800000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.817664580000000,  0.892211940000000,  0.752102800000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 9    coordinates: [  0.317664580000000,  0.107788060000000,  0.252102800000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.817664580000000,  0.107788060000000,  0.252102800000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 11    coordinates: [  0.182335420000000,  0.107788060000000,  0.247897200000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.682335420000000,  0.107788060000000,  0.247897200000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 13    coordinates: [  0.250000000000000,  0.256488860000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 14    coordinates: [  0.750000000000000,  0.256488860000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 13  - symbol: In # 15    coordinates: [  0.250000000000000,  0.743511140000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 16    coordinates: [  0.750000000000000,  0.743511140000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 15  - symbol: In # 17    coordinates: [  0.339603660000000,  0.128134780000000,  0.529538440000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 18    coordinates: [  0.839603660000000,  0.128134780000000,  0.529538440000000 ]    mass: 114.818000    reduced_to: 17  - symbol: In # 19    coordinates: [  0.160396340000000,  0.128134780000000,  0.970461560000000 ]    mass: 114.818000    reduced_to: 19  - 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