# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5cc9c458-d2d1-4aaf-88e9-3d5d6ad1f87d/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 Tl10Hg3Cl16 / I4/m (87) / materials id 573974](https://mdr.nims.go.jp/datasets/4cd4715b-8898-4c60-a746-0ad3bff09e5a)

## 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: "I4/m"  number: 87  Hall_symbol: "-I 4"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:  - [    -4.133466520000000,     4.133466560000000,    11.780088599999999 ] # a  - [     4.133466520000000,    -4.133466560000000,    11.780088599999999 ] # b  - [     4.133466560000000,     4.133466520000000,   -11.780088599999999 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.925299410000000,  0.454757160000000,  0.201906270000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.454757160000000,  0.252850890000000,  0.529457750000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.747149110000000,  0.276606860000000,  0.201906270000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.730667680000000,  0.730667680000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.074700590000000,  0.545242840000000,  0.798093730000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.545242840000000,  0.747149110000000,  0.470542250000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.276606860000000,  0.074700590000000,  0.529457750000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.723393140000000,  0.925299410000000,  0.470542250000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.269332320000000,  0.269332320000000,  0.000000000000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.252850890000000,  0.723393140000000,  0.798093730000000 ]    mass: 204.383300  - symbol: Hg # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  - symbol: Hg # 12    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Hg # 13    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Cl # 14    coordinates: [  0.401005780000000,  0.401005780000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.647855630000000,  0.482941620000000,  0.498767890000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.325674830000000,  0.851951510000000,  0.177626340000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.015826270000000,  0.850912260000000,  0.498767890000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.482941620000000,  0.984173730000000,  0.835085990000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.149087740000000,  0.647855630000000,  0.164914010000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.850912260000000,  0.352144370000000,  0.835085990000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.517058380000000,  0.015826270000000,  0.164914010000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.352144370000000,  0.517058380000000,  0.501232110000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.100782830000000,  0.100782830000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.851951510000000,  0.674325170000000,  0.526276680000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.674325170000000,  0.148048490000000,  0.822373660000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.984173730000000,  0.149087740000000,  0.501232110000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.598994220000000,  0.598994220000000,  0.000000000000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.148048490000000,  0.325674830000000,  0.473723320000000 ]    mass: 35.453000  - symbol: Cl # 29    coordinates: [  0.899217170000000,  0.899217170000000,  0.000000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.000000000585290,     0.120963843582970,     0.042444502497205 ] # a*  - [     0.120963843582970,    -0.000000000585290,     0.042444502497205 ] # b*  - [     0.120963844168260,     0.120963842997680,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     8.266933079999999,    -0.000000040000000,     0.000000000000000 ] # a  - [     0.000000040000000,     8.266933079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.560177199999998 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.365682010000000,  0.836224260000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.163775740000000,  0.365682010000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.865682010000000,  0.336224260000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.230667680000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.134317990000000,  0.663775740000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.336224260000000,  0.134317990000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.663775740000000,  0.865682010000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.836224260000000,  0.634317990000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.269332320000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.634317990000000,  0.163775740000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.865682010000000,  0.336224260000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 12    coordinates: [  0.663775740000000,  0.865682010000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 13    coordinates: [  0.365682010000000,  0.836224260000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.730667680000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 15    coordinates: [  0.634317990000000,  0.163775740000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 16    coordinates: [  0.836224260000000,  0.634317990000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 17    coordinates: [  0.163775740000000,  0.365682010000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 18    coordinates: [  0.336224260000000,  0.134317990000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.769332320000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 20    coordinates: [  0.134317990000000,  0.663775740000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Hg # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.401005780000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.166926940000000,  0.331840950000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.851951510000000,  0.325674830000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.666926940000000,  0.831840950000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.668159050000000,  0.166926940000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.331840950000000,  0.833073060000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.168159050000000,  0.666926940000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.831840950000000,  0.333073060000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.333073060000000,  0.168159050000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.100782830000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.174325170000000,  0.351951510000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.648048490000000,  0.174325170000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.833073060000000,  0.668159050000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.098994220000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.325674830000000,  0.148048490000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.399217170000000 ]    mass: 35.453000    reduced_to: 42  - symbol: Cl # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.901005780000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 44    coordinates: [  0.666926940000000,  0.831840950000000,  0.816014680000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 45    coordinates: [  0.351951510000000,  0.825674830000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 46    coordinates: [  0.166926940000000,  0.331840950000000,  0.683985320000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 47    coordinates: [  0.168159050000000,  0.666926940000000,  0.816014680000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 48    coordinates: [  0.831840950000000,  0.333073060000000,  0.816014680000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 49    coordinates: [  0.668159050000000,  0.166926940000000,  0.683985320000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 50    coordinates: [  0.331840950000000,  0.833073060000000,  0.683985320000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 51    coordinates: [  0.833073060000000,  0.668159050000000,  0.683985320000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.600782830000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 53    coordinates: [  0.674325170000000,  0.851951510000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 54    coordinates: [  0.148048490000000,  0.674325170000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 55    coordinates: [  0.333073060000000,  0.168159050000000,  0.816014680000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.598994220000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 57    coordinates: [  0.825674830000000,  0.648048490000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 58    coordinates: [  0.000000000000000,  0.000000000000000,  0.899217170000000 ]    mass: 35.453000    reduced_to: 42supercell:  lattice:  - [     8.266933079999999,    -0.000000040000000,     0.000000000000000 ] # a  - [     0.000000040000000,     8.266933079999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.560177199999998 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.365682010000000,  0.836224260000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.163775740000000,  0.365682010000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.865682010000000,  0.336224260000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.230667680000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.134317990000000,  0.663775740000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.336224260000000,  0.134317990000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.663775740000000,  0.865682010000000,  0.410924850000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.836224260000000,  0.634317990000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.269332320000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.634317990000000,  0.163775740000000,  0.089075150000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.865682010000000,  0.336224260000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 12    coordinates: [  0.663775740000000,  0.865682010000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 13    coordinates: [  0.365682010000000,  0.836224260000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.730667680000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 15    coordinates: [  0.634317990000000,  0.163775740000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 16    coordinates: [  0.836224260000000,  0.634317990000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 17    coordinates: [  0.163775740000000,  0.365682010000000,  0.910924850000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 18    coordinates: [  0.336224260000000,  0.134317990000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.769332320000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 20    coordinates: [  0.134317990000000,  0.663775740000000,  0.589075150000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Hg # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 25    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 22  - symbol: Hg # 26    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Cl # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.401005780000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.166926940000000,  0.331840950000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 28  - symbol: Cl # 29    coordinates: [  0.851951510000000,  0.325674830000000,  0.000000000000000 ]    mass: 35.453000    reduced_to: 29  - symbol: Cl # 30    coordinates: [  0.666926940000000,  0.831840950000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 30  - symbol: Cl # 31    coordinates: [  0.668159050000000,  0.166926940000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 31  - symbol: Cl # 32    coordinates: [  0.331840950000000,  0.833073060000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 32  - symbol: Cl # 33    coordinates: [  0.168159050000000,  0.666926940000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 33  - symbol: Cl # 34    coordinates: [  0.831840950000000,  0.333073060000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 34  - symbol: Cl # 35    coordinates: [  0.333073060000000,  0.168159050000000,  0.183985320000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.100782830000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.174325170000000,  0.351951510000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.648048490000000,  0.174325170000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.833073060000000,  0.668159050000000,  0.316014680000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.098994220000000 ]    mass: 35.453000    reduced_to: 40  - 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