# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/322812f7-ca70-4331-9c42-6766c86a7153/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 In2Bi4Pb4S13 / Pbam (55) / materials id 650840](https://mdr.nims.go.jp/datasets/0a7ae113-38c2-4a87-89d5-2c8781d88c5c)

## 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: "Pbam"  number: 55  Hall_symbol: "-P 2 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    21.338348830000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    26.425578170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.976491180000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.227547480000000,  0.164350230000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 2    coordinates: [  0.727547480000000,  0.335649770000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 3    coordinates: [  0.772452520000000,  0.835649770000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.272452520000000,  0.664350230000000,  0.000000000000000 ]    mass: 114.818000  - symbol: Bi # 9    coordinates: [  0.881314320000000,  0.417311690000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.847515350000000,  0.972835570000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.360801630000000,  0.391700940000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.118685680000000,  0.582688310000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 13    coordinates: [  0.347515350000000,  0.527164430000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 14    coordinates: [  0.618685680000000,  0.917311690000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 15    coordinates: [  0.381314320000000,  0.082688310000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 16    coordinates: [  0.476105740000000,  0.845715650000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 17    coordinates: [  0.652484650000000,  0.472835570000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 18    coordinates: [  0.523894260000000,  0.154284350000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 19    coordinates: [  0.152484650000000,  0.027164430000000,  0.500000000000000 ]    mass: 208.980400  - symbol: Bi # 20    coordinates: [  0.139198370000000,  0.891700940000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 21    coordinates: [  0.023894260000000,  0.345715650000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 22    coordinates: [  0.976105740000000,  0.654284350000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 23    coordinates: [  0.860801630000000,  0.108299060000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Bi # 24    coordinates: [  0.639198370000000,  0.608299060000000,  0.000000000000000 ]    mass: 208.980400  - symbol: Pb # 25    coordinates: [  0.537341990000000,  0.337577340000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 26    coordinates: [  0.037341990000000,  0.162422660000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 27    coordinates: [  0.462658010000000,  0.662422660000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 28    coordinates: [  0.962658010000000,  0.837577340000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 29    coordinates: [  0.822860370000000,  0.721090980000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 30    coordinates: [  0.310449790000000,  0.929823530000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 31    coordinates: [  0.879695130000000,  0.253281470000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 32    coordinates: [  0.189550210000000,  0.429823530000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 33    coordinates: [  0.620304870000000,  0.753281470000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 34    coordinates: [  0.322860370000000,  0.778909020000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 35    coordinates: [  0.689550210000000,  0.070176470000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 36    coordinates: [  0.379695130000000,  0.246718530000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 37    coordinates: [  0.810449790000000,  0.570176470000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 38    coordinates: [  0.677139630000000,  0.221090980000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 39    coordinates: [  0.177139630000000,  0.278909020000000,  0.500000000000000 ]    mass: 207.200000  - symbol: Pb # 40    coordinates: [  0.120304870000000,  0.746718530000000,  0.500000000000000 ]    mass: 207.200000  - symbol: S  # 41    coordinates: [  0.062789400000000,  0.952798150000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 42    coordinates: [  0.562789400000000,  0.547201850000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 43    coordinates: [  0.077953760000000,  0.072943320000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 44    coordinates: [  0.577953760000000,  0.427056680000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 45    coordinates: [  0.060476920000000,  0.811583410000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 46    coordinates: [  0.474209530000000,  0.778608550000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 47    coordinates: [  0.439523080000000,  0.311583410000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 48    coordinates: [  0.878094530000000,  0.797292240000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 49    coordinates: [  0.974209530000000,  0.721391450000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 50    coordinates: [  0.891930570000000,  0.344155250000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 51    coordinates: [  0.778813960000000,  0.021464410000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 52    coordinates: [  0.208153960000000,  0.854332800000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 53    coordinates: [  0.755203310000000,  0.891332810000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 54    coordinates: [  0.525790470000000,  0.221391450000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 55    coordinates: [  0.121905470000000,  0.202707760000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 56    coordinates: [  0.618160670000000,  0.993327070000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 57    coordinates: [  0.881839330000000,  0.493327070000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 58    coordinates: [  0.118160670000000,  0.506672930000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 59    coordinates: [  0.848256030000000,  0.641113440000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 60    coordinates: [  0.278813960000000,  0.478535590000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 61    coordinates: [  0.724268920000000,  0.752071300000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 62    coordinates: [  0.937210600000000,  0.047201850000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 63    coordinates: [  0.221186040000000,  0.978535590000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 64    coordinates: [  0.492926490000000,  0.930687140000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 65    coordinates: [  0.608069430000000,  0.844155250000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 66    coordinates: [  0.560476920000000,  0.688416590000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 67    coordinates: [  0.007073510000000,  0.430687140000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 68    coordinates: [  0.621905470000000,  0.297292240000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 69    coordinates: [  0.391930570000000,  0.155844750000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 70    coordinates: [  0.939523080000000,  0.188416590000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 71    coordinates: [  0.275731080000000,  0.247928700000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 72    coordinates: [  0.721186040000000,  0.521464410000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 73    coordinates: [  0.224268920000000,  0.747928700000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 74    coordinates: [  0.255203310000000,  0.608667190000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 75    coordinates: [  0.108069430000000,  0.655844750000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 76    coordinates: [  0.507073510000000,  0.069312860000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 77    coordinates: [  0.922046240000000,  0.927056680000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 78    coordinates: [  0.744796690000000,  0.391332810000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 79    coordinates: [  0.791846040000000,  0.145667200000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 80    coordinates: [  0.244796690000000,  0.108667190000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 81    coordinates: [  0.708153960000000,  0.645667200000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 82    coordinates: [  0.992926490000000,  0.569312860000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 83    coordinates: [  0.437210600000000,  0.452798150000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 84    coordinates: [  0.651743970000000,  0.141113440000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 85    coordinates: [  0.378094530000000,  0.702707760000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 86    coordinates: [  0.381839330000000,  0.006672930000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 87    coordinates: [  0.151743970000000,  0.358886560000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 88    coordinates: [  0.422046240000000,  0.572943320000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 89    coordinates: [  0.025790470000000,  0.278608550000000,  0.500000000000000 ]    mass: 32.065000  - symbol: S  # 90    coordinates: [  0.775731080000000,  0.252071300000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 91    coordinates: [  0.348256030000000,  0.858886560000000,  0.000000000000000 ]    mass: 32.065000  - symbol: S  # 92    coordinates: [  0.291846040000000,  0.354332800000000,  0.500000000000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.046863982211880,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.037842123777457,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.251477987686622 ] # c*unit_cell:  lattice:  - [    21.338348830000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    26.425578170000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     3.976491180000000 ] # c  points:  - symbol: In # 1    coordinates: [  0.227547480000000,  0.164350230000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 1  - symbol: In # 2    coordinates: [  0.727547480000000,  0.335649770000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 2  - symbol: In # 3    coordinates: [  0.772452520000000,  0.835649770000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 3  - symbol: In # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 4  - symbol: In # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 5  - symbol: In # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.272452520000000,  0.664350230000000,  0.000000000000000 ]    mass: 114.818000    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.881314320000000,  0.417311690000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.847515350000000,  0.972835570000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.360801630000000,  0.391700940000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.118685680000000,  0.582688310000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 12  - symbol: Bi # 13    coordinates: [  0.347515350000000,  0.527164430000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 13  - symbol: Bi # 14    coordinates: [  0.618685680000000,  0.917311690000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 14  - symbol: Bi # 15    coordinates: [  0.381314320000000,  0.082688310000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 15  - symbol: Bi # 16    coordinates: [  0.476105740000000,  0.845715650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 16  - symbol: Bi # 17    coordinates: [  0.652484650000000,  0.472835570000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.523894260000000,  0.154284350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 18  - symbol: Bi # 19    coordinates: [  0.152484650000000,  0.027164430000000,  0.500000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.139198370000000,  0.891700940000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 20  - symbol: Bi # 21    coordinates: [  0.023894260000000,  0.345715650000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.976105740000000,  0.654284350000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 22  - symbol: Bi # 23    coordinates: [  0.860801630000000,  0.108299060000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.639198370000000,  0.608299060000000,  0.000000000000000 ]    mass: 208.980400    reduced_to: 24  - symbol: Pb # 25    coordinates: [  0.537341990000000,  0.337577340000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 25  - symbol: Pb # 26    coordinates: [  0.037341990000000,  0.162422660000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 26  - symbol: Pb # 27    coordinates: [  0.462658010000000,  0.662422660000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 27  - symbol: Pb # 28    coordinates: [  0.962658010000000,  0.837577340000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 28  - symbol: Pb # 29    coordinates: [  0.822860370000000,  0.721090980000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 29  - symbol: Pb # 30    coordinates: [  0.310449790000000,  0.929823530000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 30  - symbol: Pb # 31    coordinates: [  0.879695130000000,  0.253281470000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 31  - symbol: Pb # 32    coordinates: [  0.189550210000000,  0.429823530000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 32  - symbol: Pb # 33    coordinates: [  0.620304870000000,  0.753281470000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 33  - symbol: Pb # 34    coordinates: [  0.322860370000000,  0.778909020000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 34  - symbol: Pb # 35    coordinates: [  0.689550210000000,  0.070176470000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 35  - symbol: Pb # 36    coordinates: [  0.379695130000000,  0.246718530000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 36  - symbol: Pb # 37    coordinates: [  0.810449790000000,  0.570176470000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 37  - symbol: Pb # 38    coordinates: [  0.677139630000000,  0.221090980000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 38  - symbol: Pb # 39    coordinates: [  0.177139630000000,  0.278909020000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 39  - symbol: Pb # 40    coordinates: [  0.120304870000000,  0.746718530000000,  0.500000000000000 ]    mass: 207.200000    reduced_to: 40  - symbol: S  # 41    coordinates: [  0.062789400000000,  0.952798150000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 41  - symbol: S  # 42    coordinates: [  0.562789400000000,  0.547201850000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 42  - symbol: S  # 43    coordinates: [  0.077953760000000,  0.072943320000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.577953760000000,  0.427056680000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 44  - symbol: S  # 45    coordinates: [  0.060476920000000,  0.811583410000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 45  - symbol: S  # 46    coordinates: [  0.474209530000000,  0.778608550000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 46  - symbol: S  # 47    coordinates: [  0.439523080000000,  0.311583410000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 47  - symbol: S  # 48    coordinates: [  0.878094530000000,  0.797292240000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 48  - symbol: S  # 49    coordinates: [  0.974209530000000,  0.721391450000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.891930570000000,  0.344155250000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 50  - symbol: S  # 51    coordinates: [  0.778813960000000,  0.021464410000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 51  - symbol: S  # 52    coordinates: [  0.208153960000000,  0.854332800000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 52  - symbol: S  # 53    coordinates: [  0.755203310000000,  0.891332810000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 53  - 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