# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bb22c927-2838-4c5a-b334-468304bcf3d9/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 Tm2S3 / Ia-3 (206) / materials id 18529](https://mdr.nims.go.jp/datasets/9aeef0a2-27ff-415f-b29a-3e74a47cbbfc)

## 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: "Ia-3"  number: 206  Hall_symbol: "-I 2b 2c 3"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:  - [    -6.185926595000000,     6.185926595000000,     6.185926595000000 ] # a  - [     6.185926595000000,    -6.185926595000000,     6.185926595000000 ] # b  - [     6.185926595000000,     6.185926595000000,    -6.185926595000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.221745020000000,  0.277598600000000,  0.732625160000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.455026560000000,  0.222401400000000,  0.444146420000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.278254980000000,  0.010880140000000,  0.055853580000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.277598600000000,  0.732625160000000,  0.221745020000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.055853580000000,  0.278254980000000,  0.010880140000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.444146420000000,  0.455026560000000,  0.222401400000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.010880140000000,  0.055853580000000,  0.278254980000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.767374840000000,  0.044973440000000,  0.489119860000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.489119860000000,  0.767374840000000,  0.044973440000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.732625160000000,  0.221745020000000,  0.277598600000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.222401400000000,  0.444146420000000,  0.455026560000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.044973440000000,  0.489119860000000,  0.767374840000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.778254980000000,  0.722401400000000,  0.267374840000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.544973440000000,  0.777598600000000,  0.555853580000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.721745020000000,  0.989119860000000,  0.944146420000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.722401400000000,  0.267374840000000,  0.778254980000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.955026560000000,  0.510880140000000,  0.232625160000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.777598600000000,  0.555853580000000,  0.544973440000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.267374840000000,  0.778254980000000,  0.722401400000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.510880140000000,  0.232625160000000,  0.955026560000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.232625160000000,  0.955026560000000,  0.510880140000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.989119860000000,  0.944146420000000,  0.721745020000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.555853580000000,  0.544973440000000,  0.777598600000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.944146420000000,  0.721745020000000,  0.989119860000000 ]    mass: 32.065000  - symbol: Tm # 25    coordinates: [  0.250000000000000,  0.200337820000000,  0.950337820000000 ]    mass: 168.934210  - symbol: Tm # 26    coordinates: [  0.200337820000000,  0.950337820000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 27    coordinates: [  0.549662180000000,  0.750000000000000,  0.299662180000000 ]    mass: 168.934210  - symbol: Tm # 28    coordinates: [  0.950337820000000,  0.250000000000000,  0.200337820000000 ]    mass: 168.934210  - symbol: Tm # 29    coordinates: [  0.299662180000000,  0.549662180000000,  0.750000000000000 ]    mass: 168.934210  - symbol: Tm # 30    coordinates: [  0.750000000000000,  0.299662180000000,  0.549662180000000 ]    mass: 168.934210  - symbol: Tm # 31    coordinates: [  0.750000000000000,  0.799662180000000,  0.049662180000000 ]    mass: 168.934210  - symbol: Tm # 32    coordinates: [  0.799662180000000,  0.049662180000000,  0.750000000000000 ]    mass: 168.934210  - symbol: Tm # 33    coordinates: [  0.450337820000000,  0.250000000000000,  0.700337820000000 ]    mass: 168.934210  - symbol: Tm # 34    coordinates: [  0.049662180000000,  0.750000000000000,  0.799662180000000 ]    mass: 168.934210  - symbol: Tm # 35    coordinates: [  0.700337820000000,  0.450337820000000,  0.250000000000000 ]    mass: 168.934210  - symbol: Tm # 36    coordinates: [  0.250000000000000,  0.700337820000000,  0.450337820000000 ]    mass: 168.934210  - symbol: Tm # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 168.934210  - symbol: Tm # 39    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 168.934210  - symbol: Tm # 40    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 168.934210  reciprocal_lattice: # without 2pi  - [    -0.000000000000000,     0.080828634533773,     0.080828634533773 ] # a*  - [     0.080828634533773,     0.000000000000000,     0.080828634533773 ] # b*  - [     0.080828634533773,     0.080828634533773,     0.000000000000000 ] # c*unit_cell:  lattice:  - [    12.371853190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.371853190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.371853190000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.894239370000000,  0.838385790000000,  0.383359230000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.605760630000000,  0.838385790000000,  0.616640770000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.394239370000000,  0.661614210000000,  0.616640770000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.338385790000000,  0.883359230000000,  0.394239370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.616640770000000,  0.394239370000000,  0.661614210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.616640770000000,  0.605760630000000,  0.838385790000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.661614210000000,  0.616640770000000,  0.394239370000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.883359230000000,  0.605760630000000,  0.161614210000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.161614210000000,  0.883359230000000,  0.605760630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.883359230000000,  0.394239370000000,  0.338385790000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.838385790000000,  0.616640770000000,  0.605760630000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.105760630000000,  0.661614210000000,  0.383359230000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.605760630000000,  0.661614210000000,  0.116640770000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.894239370000000,  0.661614210000000,  0.883359230000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.105760630000000,  0.838385790000000,  0.883359230000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.161614210000000,  0.616640770000000,  0.105760630000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.394239370000000,  0.838385790000000,  0.116640770000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.661614210000000,  0.883359230000000,  0.894239370000000 ]    mass: 32.065000    reduced_to: 18  - 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symbol: S  # 27    coordinates: [  0.894239370000000,  0.161614210000000,  0.116640770000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.838385790000000,  0.383359230000000,  0.894239370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.116640770000000,  0.894239370000000,  0.161614210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.116640770000000,  0.105760630000000,  0.338385790000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.161614210000000,  0.116640770000000,  0.894239370000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.383359230000000,  0.105760630000000,  0.661614210000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.661614210000000,  0.383359230000000,  0.105760630000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.383359230000000,  0.894239370000000,  0.838385790000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.338385790000000,  0.116640770000000,  0.105760630000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.605760630000000,  0.161614210000000,  0.883359230000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 37    coordinates: [  0.105760630000000,  0.161614210000000,  0.616640770000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 38    coordinates: [  0.394239370000000,  0.161614210000000,  0.383359230000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 39    coordinates: [  0.605760630000000,  0.338385790000000,  0.383359230000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 40    coordinates: [  0.661614210000000,  0.116640770000000,  0.605760630000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 41    coordinates: [  0.894239370000000,  0.338385790000000,  0.616640770000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 42    coordinates: [  0.161614210000000,  0.383359230000000,  0.394239370000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 43    coordinates: [  0.116640770000000,  0.605760630000000,  0.661614210000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 44    coordinates: [  0.838385790000000,  0.116640770000000,  0.394239370000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 45    coordinates: [  0.116640770000000,  0.394239370000000,  0.838385790000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 46    coordinates: [  0.338385790000000,  0.383359230000000,  0.605760630000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 47    coordinates: [  0.383359230000000,  0.394239370000000,  0.161614210000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 48    coordinates: [  0.383359230000000,  0.605760630000000,  0.338385790000000 ]    mass: 32.065000    reduced_to: 24  - symbol: Tm # 49    coordinates: [  0.950337820000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 49  - symbol: Tm # 50    coordinates: [  0.500000000000000,  0.750000000000000,  0.450337820000000 ]    mass: 168.934210    reduced_to: 50  - symbol: Tm # 51    coordinates: [  0.750000000000000,  0.549662180000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 51  - symbol: Tm # 52    coordinates: [  0.750000000000000,  0.450337820000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 52  - symbol: Tm # 53    coordinates: [  0.500000000000000,  0.250000000000000,  0.049662180000000 ]    mass: 168.934210    reduced_to: 53  - symbol: Tm # 54    coordinates: [  0.049662180000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 54  - symbol: Tm # 55    coordinates: [  0.549662180000000,  0.500000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 56    coordinates: [  0.000000000000000,  0.750000000000000,  0.049662180000000 ]    mass: 168.934210    reduced_to: 56  - symbol: Tm # 57    coordinates: [  0.750000000000000,  0.950337820000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 57  - symbol: Tm # 58    coordinates: [  0.750000000000000,  0.049662180000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 58  - symbol: Tm # 59    coordinates: [  0.000000000000000,  0.250000000000000,  0.450337820000000 ]    mass: 168.934210    reduced_to: 59  - symbol: Tm # 60    coordinates: [  0.450337820000000,  0.000000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 60  - symbol: Tm # 61    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 61  - symbol: Tm # 62    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 62  - symbol: Tm # 63    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 63  - symbol: Tm # 64    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 64  - symbol: Tm # 65    coordinates: [  0.450337820000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 49  - symbol: Tm # 66    coordinates: [  0.000000000000000,  0.250000000000000,  0.950337820000000 ]    mass: 168.934210    reduced_to: 50  - symbol: Tm # 67    coordinates: [  0.250000000000000,  0.049662180000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 51  - symbol: Tm # 68    coordinates: [  0.250000000000000,  0.950337820000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 52  - symbol: Tm # 69    coordinates: [  0.000000000000000,  0.750000000000000,  0.549662180000000 ]    mass: 168.934210    reduced_to: 53  - symbol: Tm # 70    coordinates: [  0.549662180000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 54  - symbol: Tm # 71    coordinates: [  0.049662180000000,  0.000000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 55  - symbol: Tm # 72    coordinates: [  0.500000000000000,  0.250000000000000,  0.549662180000000 ]    mass: 168.934210    reduced_to: 56  - symbol: Tm # 73    coordinates: [  0.250000000000000,  0.450337820000000,  0.000000000000000 ]    mass: 168.934210    reduced_to: 57  - symbol: Tm # 74    coordinates: [  0.250000000000000,  0.549662180000000,  0.500000000000000 ]    mass: 168.934210    reduced_to: 58  - symbol: Tm # 75    coordinates: [  0.500000000000000,  0.750000000000000,  0.950337820000000 ]    mass: 168.934210    reduced_to: 59  - symbol: Tm # 76    coordinates: [  0.950337820000000,  0.500000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 60  - symbol: Tm # 77    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 61  - symbol: Tm # 78    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 62  - symbol: Tm # 79    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 168.934210    reduced_to: 63  - symbol: Tm # 80    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 168.934210    reduced_to: 64supercell:  lattice:  - [    12.371853190000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.371853190000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.371853190000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.894239370000000,  0.838385790000000,  0.383359230000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.605760630000000,  0.838385790000000,  0.616640770000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.394239370000000,  0.661614210000000,  0.616640770000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.338385790000000,  0.883359230000000,  0.394239370000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.616640770000000,  0.394239370000000,  0.661614210000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.616640770000000,  0.605760630000000,  0.838385790000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.661614210000000,  0.616640770000000,  0.394239370000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.883359230000000,  0.605760630000000,  0.161614210000000 ]    mass: 32.065000    reduced_to: 8  - 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