# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0bdda952-a296-4ad6-ae59-6fbe4b67394d/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 Tl2S / R3 (146) / materials id 556516](https://mdr.nims.go.jp/datasets/86d10f02-ac74-4d39-8e48-e7e4a95a212d)

## 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: "R3"  number: 146  Hall_symbol: "R 3"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.036328343333339,     3.485075136666663,     5.929054856666661 ] # a  - [    -6.036327766666661,     3.485076126666663,     5.929054856666661 ] # b  - [    -0.000000576666661,    -6.970151263333336,     5.929054856666661 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.769347860000000,  0.725671560000002,  0.436184110000000 ]    mass: 204.383300  - symbol: Tl # 2    coordinates: [  0.769517860000000,  0.102676990000001,  0.059013400000000 ]    mass: 204.383300  - symbol: Tl # 3    coordinates: [  0.651129490000000,  0.696073090000001,  0.029557870000000 ]    mass: 204.383300  - symbol: Tl # 4    coordinates: [  0.102854490000000,  0.436014420000001,  0.392340090000000 ]    mass: 204.383300  - symbol: Tl # 5    coordinates: [  0.102676990000000,  0.059013400000001,  0.769517860000000 ]    mass: 204.383300  - symbol: Tl # 6    coordinates: [  0.436184110000000,  0.769347840000002,  0.725671580000000 ]    mass: 204.383300  - symbol: Tl # 7    coordinates: [  0.696224140000000,  0.317797990000001,  0.362734060000000 ]    mass: 204.383300  - symbol: Tl # 8    coordinates: [  0.362888170000000,  0.984462940000000,  0.029403440000000 ]    mass: 204.383300  - symbol: Tl # 9    coordinates: [  0.984462930000000,  0.029403450000000,  0.362888170000000 ]    mass: 204.383300  - symbol: Tl # 10    coordinates: [  0.362734060000000,  0.696224130000001,  0.317798000000000 ]    mass: 204.383300  - symbol: Tl # 11    coordinates: [  0.436014430000000,  0.392340080000001,  0.102854490000000 ]    mass: 204.383300  - symbol: Tl # 12    coordinates: [  0.725671580000000,  0.436184090000002,  0.769347860000000 ]    mass: 204.383300  - symbol: Tl # 13    coordinates: [  0.392340090000000,  0.102854480000001,  0.436014430000000 ]    mass: 204.383300  - symbol: Tl # 14    coordinates: [  0.696073080000000,  0.029557880000001,  0.651129490000000 ]    mass: 204.383300  - symbol: Tl # 15    coordinates: [  0.059013400000000,  0.769517860000001,  0.102676990000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.029403440000000,  0.362888180000000,  0.984462930000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.029557870000000,  0.651129500000001,  0.696073080000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.317798000000000,  0.362734050000001,  0.696224140000000 ]    mass: 204.383300  - symbol: S  # 19    coordinates: [  0.536053550000000,  0.536053550000002,  0.536053550000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.202720130000000,  0.202720130000001,  0.202720130000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.252423290000000,  0.585751490000002,  0.919082120000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.869562950000000,  0.536232370000002,  0.202894050000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.919082120000000,  0.252423310000002,  0.585751470000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.202894050000000,  0.869562940000002,  0.536232380000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.585751470000000,  0.919082140000002,  0.252423290000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.536232380000000,  0.202894040000002,  0.869562950000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.869388290000000,  0.869388290000003,  0.869388290000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.082831817475229,     0.047822962942066,     0.056220315276478 ] # a*  - [    -0.082831809631928,     0.047822976648037,     0.056220315276478 ] # b*  - [    -0.000000007843301,    -0.095645939590103,     0.056220315276478 ] # c*unit_cell:  lattice:  - [    12.072656110000000,    -0.000000990000000,     0.000000000000000 ] # a  - [    -6.036327190000000,    10.455227389999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.787164570000002 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.125613350000000,  0.207550400000000,  0.643734510000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.459115110000000,  0.251389350000000,  0.310402750000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.192209340000000,  0.429362280000000,  0.458920150000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.792451490000000,  0.918062910000000,  0.310403000000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.792274240000000,  0.540884890000000,  0.310402750000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.792449600000000,  0.918062930000000,  0.643734510000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.237305410000000,  0.096184670000000,  0.458918730000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.237303320000000,  0.096181410000000,  0.125584850000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.858878080000000,  0.762696680000000,  0.125584850000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.903815330000000,  0.141120730000000,  0.458918730000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.125611430000000,  0.207548510000000,  0.310403000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.081937070000000,  0.874386650000000,  0.643734510000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.081937090000000,  0.874388570000000,  0.310403000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.237152930000000,  0.807790660000000,  0.458920150000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.748610650000000,  0.207725760000000,  0.310402750000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.903818590000000,  0.141121920000000,  0.125584850000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.570637720000000,  0.762847070000000,  0.458920150000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.858879270000000,  0.762694590000000,  0.458918730000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.792280010000000,  0.540883740000000,  0.977067840000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 20    coordinates: [  0.125781780000000,  0.584722690000000,  0.643736080000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 21    coordinates: [  0.858876000000000,  0.762695610000000,  0.792253480000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 22    coordinates: [  0.459118160000000,  0.251396240000000,  0.643736330000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 23    coordinates: [  0.458940910000000,  0.874218220000000,  0.643736080000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 24    coordinates: [  0.459116260000000,  0.251396270000000,  0.977067840000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 25    coordinates: [  0.903972080000000,  0.429518010000000,  0.792252060000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 26    coordinates: [  0.903969990000000,  0.429514740000000,  0.458918180000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 27    coordinates: [  0.525544750000000,  0.096030010000000,  0.458918180000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 28    coordinates: [  0.570481990000000,  0.474454060000000,  0.792252060000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 29    coordinates: [  0.792278090000000,  0.540881840000000,  0.643736330000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 30    coordinates: [  0.748603730000000,  0.207719990000000,  0.977067840000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 31    coordinates: [  0.748603760000000,  0.207721910000000,  0.643736330000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 32    coordinates: [  0.903819600000000,  0.141124000000000,  0.792253480000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 33    coordinates: [  0.415277310000000,  0.541059090000000,  0.643736080000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 34    coordinates: [  0.570485260000000,  0.474455250000000,  0.458918180000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 35    coordinates: [  0.237304390000000,  0.096180400000000,  0.792253480000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 36    coordinates: [  0.525545940000000,  0.096027920000000,  0.792252060000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 37    coordinates: [  0.458946680000000,  0.874217070000000,  0.310401170000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 38    coordinates: [  0.792448450000000,  0.918056020000000,  0.977069410000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 39    coordinates: [  0.525542670000000,  0.096028950000000,  0.125586810000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 40    coordinates: [  0.125784820000000,  0.584729570000000,  0.977069670000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 41    coordinates: [  0.125607570000000,  0.207551550000000,  0.977069410000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 42    coordinates: [  0.125782930000000,  0.584729600000000,  0.310401170000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 43    coordinates: [  0.570638750000000,  0.762851340000000,  0.125585390000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 44    coordinates: [  0.570636660000000,  0.762848070000000,  0.792251520000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 45    coordinates: [  0.192211420000000,  0.429363340000000,  0.792251520000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 46    coordinates: [  0.237148660000000,  0.807787400000000,  0.125585390000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 47    coordinates: [  0.458944760000000,  0.874215180000000,  0.977069670000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 48    coordinates: [  0.415270400000000,  0.541053320000000,  0.310401170000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 49    coordinates: [  0.415270430000000,  0.541055240000000,  0.977069670000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 50    coordinates: [  0.570486270000000,  0.474457330000000,  0.125586810000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 51    coordinates: [  0.081943980000000,  0.874392430000000,  0.977069410000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 52    coordinates: [  0.237151930000000,  0.807788580000000,  0.792251520000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 53    coordinates: [  0.903971050000000,  0.429513730000000,  0.125586810000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 54    coordinates: [  0.192212600000000,  0.429361250000000,  0.125585390000000 ]    mass: 204.383300    reduced_to: 18  - symbol: S  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.536053550000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.000000000000000,  0.000000000000000,  0.202720130000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 57    coordinates: [  0.666670990000000,  0.666670180000000,  0.585752300000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.333333160000000,  0.333335740000000,  0.536229790000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 59    coordinates: [  0.333329820000000,  0.000000830000000,  0.585752300000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 60    coordinates: [  0.666664260000000,  0.999997410000000,  0.536229790000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 61    coordinates: [  0.999999170000000,  0.333329010000000,  0.585752300000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.000002590000000,  0.666666840000000,  0.536229790000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.869388290000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 64    coordinates: [  0.666666670000000,  0.333333330000000,  0.869386890000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 65    coordinates: [  0.666666670000000,  0.333333330000000,  0.536053460000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 66    coordinates: [  0.333337650000000,  0.000003510000000,  0.919085630000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 67    coordinates: [  0.999999830000000,  0.666669080000000,  0.869563120000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 68    coordinates: [  0.999996490000000,  0.333334160000000,  0.919085630000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 69    coordinates: [  0.333330920000000,  0.333330740000000,  0.869563120000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 70    coordinates: [  0.666665840000000,  0.666662350000000,  0.919085630000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 71    coordinates: [  0.666669260000000,  0.000000170000000,  0.869563120000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 72    coordinates: [  0.666666670000000,  0.333333330000000,  0.202721630000000 ]    mass: 32.065000    reduced_to: 63  - symbol: S  # 73    coordinates: [  0.333333330000000,  0.666666670000000,  0.202720220000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 74    coordinates: [  0.333333330000000,  0.666666670000000,  0.869386800000000 ]    mass: 32.065000    reduced_to: 56  - symbol: S  # 75    coordinates: [  0.000004320000000,  0.333336840000000,  0.252418970000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 76    coordinates: [  0.666666500000000,  0.000002410000000,  0.202896450000000 ]    mass: 32.065000    reduced_to: 58  - symbol: S  # 77    coordinates: [  0.666663160000000,  0.666667500000000,  0.252418970000000 ]    mass: 32.065000    reduced_to: 59  - symbol: S  # 78    coordinates: [  0.999997590000000,  0.666664080000000,  0.202896450000000 ]    mass: 32.065000    reduced_to: 60  - symbol: S  # 79    coordinates: [  0.333332500000000,  0.999995680000000,  0.252418970000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 80    coordinates: [  0.333335920000000,  0.333333500000000,  0.202896450000000 ]    mass: 32.065000    reduced_to: 62  - symbol: S  # 81    coordinates: [  0.333333330000000,  0.666666670000000,  0.536054960000000 ]    mass: 32.065000    reduced_to: 63supercell:  lattice:  - [    12.072656110000000,    -0.000000990000000,     0.000000000000000 ] # a  - [    -6.036327190000000,    10.455227389999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.787164570000002 ] # c  points:  - symbol: Tl # 1    coordinates: [  0.125613350000000,  0.207550400000000,  0.643734510000000 ]    mass: 204.383300    reduced_to: 1  - symbol: Tl # 2    coordinates: [  0.459115110000000,  0.251389350000000,  0.310402750000000 ]    mass: 204.383300    reduced_to: 2  - symbol: Tl # 3    coordinates: [  0.192209340000000,  0.429362280000000,  0.458920150000000 ]    mass: 204.383300    reduced_to: 3  - symbol: Tl # 4    coordinates: [  0.792451490000000,  0.918062910000000,  0.310403000000000 ]    mass: 204.383300    reduced_to: 4  - symbol: Tl # 5    coordinates: [  0.792274240000000,  0.540884890000000,  0.310402750000000 ]    mass: 204.383300    reduced_to: 5  - symbol: Tl # 6    coordinates: [  0.792449600000000,  0.918062930000000,  0.643734510000000 ]    mass: 204.383300    reduced_to: 6  - symbol: Tl # 7    coordinates: [  0.237305410000000,  0.096184670000000,  0.458918730000000 ]    mass: 204.383300    reduced_to: 7  - symbol: Tl # 8    coordinates: [  0.237303320000000,  0.096181410000000,  0.125584850000000 ]    mass: 204.383300    reduced_to: 8  - symbol: Tl # 9    coordinates: [  0.858878080000000,  0.762696680000000,  0.125584850000000 ]    mass: 204.383300    reduced_to: 9  - symbol: Tl # 10    coordinates: [  0.903815330000000,  0.141120730000000,  0.458918730000000 ]    mass: 204.383300    reduced_to: 10  - symbol: Tl # 11    coordinates: [  0.125611430000000,  0.207548510000000,  0.310403000000000 ]    mass: 204.383300    reduced_to: 11  - symbol: Tl # 12    coordinates: [  0.081937070000000,  0.874386650000000,  0.643734510000000 ]    mass: 204.383300    reduced_to: 12  - symbol: Tl # 13    coordinates: [  0.081937090000000,  0.874388570000000,  0.310403000000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.237152930000000,  0.807790660000000,  0.458920150000000 ]    mass: 204.383300    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.748610650000000,  0.207725760000000,  0.310402750000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.903818590000000,  0.141121920000000,  0.125584850000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.570637720000000,  0.762847070000000,  0.458920150000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.858879270000000,  0.762694590000000,  0.458918730000000 ]    mass: 204.383300    reduced_to: 18  - 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