# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6072077d-243e-4661-9c42-711a0eb5003a/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 Sm2S3 / I-42d (122) / materials id 32645](https://mdr.nims.go.jp/datasets/e2f63fd2-79c6-45c8-9393-914e72e2aaa3)

## 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: "I-42d"  number: 122  Hall_symbol: "I -4 2bw"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    -4.176057685000000,     4.176057685000000,    12.505541715000000 ] # a  - [     4.176057685000000,    -4.176057685000000,    12.505541715000000 ] # b  - [     4.176057685000000,     4.176057685000000,   -12.505541715000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.506259800000000,  0.258524480000000,  0.899109760000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.716110720000000,  0.822003370000000,  0.746059990000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.359414720000000,  0.607150040000000,  0.100890240000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.243740200000000,  0.642849960000000,  0.252264680000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.390585280000000,  0.991475520000000,  0.747735320000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.674056620000000,  0.427996630000000,  0.394107350000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.075943380000000,  0.970050730000000,  0.253940010000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.846010870000000,  0.595256900000000,  0.909789710000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.033889280000000,  0.279949270000000,  0.605892650000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.063778840000000,  0.153989130000000,  0.749246030000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.685467190000000,  0.936221160000000,  0.090210290000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.572003370000000,  0.966110720000000,  0.246059990000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.720050730000000,  0.325943380000000,  0.753940010000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.404743100000000,  0.314532810000000,  0.250753970000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.008524480000000,  0.756259800000000,  0.399109760000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.177996630000000,  0.924056620000000,  0.894107350000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.357150040000000,  0.609414720000000,  0.600890240000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.392849960000000,  0.493740200000000,  0.752264680000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.029949270000000,  0.283889280000000,  0.105892650000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.903989130000000,  0.313778840000000,  0.249246030000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.064532810000000,  0.654743100000000,  0.750753970000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.741475520000000,  0.640585280000000,  0.247735320000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.345256900000000,  0.096010870000000,  0.409789710000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.686221160000000,  0.935467190000000,  0.590210290000000 ]    mass: 32.065000  - symbol: Sm # 25    coordinates: [  0.416113850000000,  0.916113850000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 26    coordinates: [  0.993744020000000,  0.625000000000000,  0.868744020000000 ]    mass: 150.360000  - symbol: Sm # 27    coordinates: [  0.333886150000000,  0.333886150000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 28    coordinates: [  0.032326870000000,  0.925361730000000,  0.378592780000000 ]    mass: 150.360000  - symbol: Sm # 29    coordinates: [  0.546768950000000,  0.653734090000000,  0.621407220000000 ]    mass: 150.360000  - symbol: Sm # 30    coordinates: [  0.756255980000000,  0.125000000000000,  0.131255980000000 ]    mass: 150.360000  - symbol: Sm # 31    coordinates: [  0.346265910000000,  0.967673130000000,  0.893034860000000 ]    mass: 150.360000  - symbol: Sm # 32    coordinates: [  0.375000000000000,  0.243744020000000,  0.368744020000000 ]    mass: 150.360000  - symbol: Sm # 33    coordinates: [  0.666113850000000,  0.666113850000000,  0.000000000000000 ]    mass: 150.360000  - symbol: Sm # 34    coordinates: [  0.875000000000000,  0.006255980000000,  0.631255980000000 ]    mass: 150.360000  - symbol: Sm # 35    coordinates: [  0.074638270000000,  0.453231050000000,  0.106965140000000 ]    mass: 150.360000  - symbol: Sm # 36    coordinates: [  0.083886150000000,  0.583886150000000,  0.500000000000000 ]    mass: 150.360000  - symbol: Sm # 37    coordinates: [  0.675361730000000,  0.282326870000000,  0.878592780000000 ]    mass: 150.360000  - symbol: Sm # 38    coordinates: [  0.717673130000000,  0.596265910000000,  0.393034860000000 ]    mass: 150.360000  - symbol: Sm # 39    coordinates: [  0.203231050000000,  0.324638270000000,  0.606965140000000 ]    mass: 150.360000  - symbol: Sm # 40    coordinates: [  0.403734090000000,  0.796768950000000,  0.121407220000000 ]    mass: 150.360000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.119730146878946,     0.039982274370431 ] # a*  - [     0.119730146878946,     0.000000000000000,     0.039982274370431 ] # b*  - [     0.119730146878946,     0.119730146878946,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.352115370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.352115370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.011083429999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.325687220000000,  0.573422540000000,  0.932837260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.925976320000000,  0.820083670000000,  0.896027050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.674312780000000,  0.426577460000000,  0.932837260000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.825687220000000,  0.426577460000000,  0.817162740000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.174312780000000,  0.573422540000000,  0.817162740000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.574023680000000,  0.820083670000000,  0.853972950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.074023680000000,  0.179916330000000,  0.896027050000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.829517870000000,  0.080271840000000,  0.765739030000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.425976320000000,  0.179916330000000,  0.853972950000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.419728160000000,  0.329517870000000,  0.734260970000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.170482130000000,  0.919728160000000,  0.765739030000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.320083670000000,  0.925976320000000,  0.646027050000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.679916330000000,  0.074023680000000,  0.646027050000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.580271840000000,  0.670482130000000,  0.734260970000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.073422540000000,  0.325687220000000,  0.682837260000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.320083670000000,  0.574023680000000,  0.603972950000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.926577460000000,  0.674312780000000,  0.682837260000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.926577460000000,  0.825687220000000,  0.567162740000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.679916330000000,  0.425976320000000,  0.603972950000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.829517870000000,  0.419728160000000,  0.484260970000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.170482130000000,  0.580271840000000,  0.484260970000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.073422540000000,  0.174312780000000,  0.567162740000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.580271840000000,  0.829517870000000,  0.515739030000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.419728160000000,  0.170482130000000,  0.515739030000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.825687220000000,  0.073422540000000,  0.432837260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.425976320000000,  0.320083670000000,  0.396027050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.174312780000000,  0.926577460000000,  0.432837260000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.325687220000000,  0.926577460000000,  0.317162740000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.674312780000000,  0.073422540000000,  0.317162740000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.074023680000000,  0.320083670000000,  0.353972950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.574023680000000,  0.679916330000000,  0.396027050000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.329517870000000,  0.580271840000000,  0.265739030000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.925976320000000,  0.679916330000000,  0.353972950000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.919728160000000,  0.829517870000000,  0.234260970000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.670482130000000,  0.419728160000000,  0.265739030000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.820083670000000,  0.425976320000000,  0.146027050000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.179916330000000,  0.574023680000000,  0.146027050000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.080271840000000,  0.170482130000000,  0.234260970000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.573422540000000,  0.825687220000000,  0.182837260000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.820083670000000,  0.074023680000000,  0.103972950000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 41    coordinates: [  0.426577460000000,  0.174312780000000,  0.182837260000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.426577460000000,  0.325687220000000,  0.067162740000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 43    coordinates: [  0.179916330000000,  0.925976320000000,  0.103972950000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.329517870000000,  0.919728160000000,  0.984260970000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.670482130000000,  0.080271840000000,  0.984260970000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.573422540000000,  0.674312780000000,  0.067162740000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.080271840000000,  0.329517870000000,  0.015739030000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.919728160000000,  0.670482130000000,  0.015739030000000 ]    mass: 32.065000    reduced_to: 24  - symbol: Sm # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.916113850000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 50    coordinates: [  0.750000000000000,  0.118744020000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.833886150000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 52    coordinates: [  0.135813820000000,  0.242778960000000,  0.789547910000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 53    coordinates: [  0.864186180000000,  0.757221040000000,  0.789547910000000 ]    mass: 150.360000    reduced_to: 53  - symbol: Sm # 54    coordinates: [  0.250000000000000,  0.881255980000000,  0.875000000000000 ]    mass: 150.360000    reduced_to: 54  - symbol: Sm # 55    coordinates: [  0.257221040000000,  0.635813820000000,  0.710452090000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 56    coordinates: [  0.618744020000000,  0.750000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 56  - symbol: Sm # 57    coordinates: [  0.000000000000000,  0.000000000000000,  0.666113850000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 58    coordinates: [  0.381255980000000,  0.250000000000000,  0.625000000000000 ]    mass: 150.360000    reduced_to: 58  - symbol: Sm # 59    coordinates: [  0.742778960000000,  0.364186180000000,  0.710452090000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 60    coordinates: [  0.000000000000000,  0.500000000000000,  0.583886150000000 ]    mass: 150.360000    reduced_to: 60  - symbol: Sm # 61    coordinates: [  0.742778960000000,  0.135813820000000,  0.539547910000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 62    coordinates: [  0.135813820000000,  0.257221040000000,  0.460452090000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 63    coordinates: [  0.864186180000000,  0.742778960000000,  0.460452090000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 64    coordinates: [  0.257221040000000,  0.864186180000000,  0.539547910000000 ]    mass: 150.360000    reduced_to: 64  - symbol: Sm # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.416113850000000 ]    mass: 150.360000    reduced_to: 49  - symbol: Sm # 66    coordinates: [  0.250000000000000,  0.618744020000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 50  - symbol: Sm # 67    coordinates: [  0.000000000000000,  0.000000000000000,  0.333886150000000 ]    mass: 150.360000    reduced_to: 51  - symbol: Sm # 68    coordinates: [  0.635813820000000,  0.742778960000000,  0.289547910000000 ]    mass: 150.360000    reduced_to: 52  - symbol: Sm # 69    coordinates: [  0.364186180000000,  0.257221040000000,  0.289547910000000 ]    mass: 150.360000    reduced_to: 53  - symbol: Sm # 70    coordinates: [  0.750000000000000,  0.381255980000000,  0.375000000000000 ]    mass: 150.360000    reduced_to: 54  - symbol: Sm # 71    coordinates: [  0.757221040000000,  0.135813820000000,  0.210452090000000 ]    mass: 150.360000    reduced_to: 55  - symbol: Sm # 72    coordinates: [  0.118744020000000,  0.250000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 56  - symbol: Sm # 73    coordinates: [  0.500000000000000,  0.500000000000000,  0.166113850000000 ]    mass: 150.360000    reduced_to: 57  - symbol: Sm # 74    coordinates: [  0.881255980000000,  0.750000000000000,  0.125000000000000 ]    mass: 150.360000    reduced_to: 58  - symbol: Sm # 75    coordinates: [  0.242778960000000,  0.864186180000000,  0.210452090000000 ]    mass: 150.360000    reduced_to: 59  - symbol: Sm # 76    coordinates: [  0.500000000000000,  0.000000000000000,  0.083886150000000 ]    mass: 150.360000    reduced_to: 60  - symbol: Sm # 77    coordinates: [  0.242778960000000,  0.635813820000000,  0.039547910000000 ]    mass: 150.360000    reduced_to: 61  - symbol: Sm # 78    coordinates: [  0.635813820000000,  0.757221040000000,  0.960452090000000 ]    mass: 150.360000    reduced_to: 62  - symbol: Sm # 79    coordinates: [  0.364186180000000,  0.242778960000000,  0.960452090000000 ]    mass: 150.360000    reduced_to: 63  - symbol: Sm # 80    coordinates: [  0.757221040000000,  0.364186180000000,  0.039547910000000 ]    mass: 150.360000    reduced_to: 64supercell:  lattice:  - [     8.352115370000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.352115370000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    25.011083429999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.325687220000000,  0.573422540000000,  0.932837260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.925976320000000,  0.820083670000000,  0.896027050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.674312780000000,  0.426577460000000,  0.932837260000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.825687220000000,  0.426577460000000,  0.817162740000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.174312780000000,  0.573422540000000,  0.817162740000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.574023680000000,  0.820083670000000,  0.853972950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.074023680000000,  0.179916330000000,  0.896027050000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.829517870000000,  0.080271840000000,  0.765739030000000 ]    mass: 32.065000    reduced_to: 8  - 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