# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bfab6c5e-7043-4f15-80b8-2e98b541728b/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 TlBrO3 / R3m (160) / materials id 29798](https://mdr.nims.go.jp/datasets/4509da75-127e-49f3-a892-eff8af0e8301)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R3m"  number: 160  Hall_symbol: "R 3 -2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.030297196666670,     1.749542906666665,     2.707421176666664 ] # a  - [    -3.030297203333330,     1.749542906666665,     2.707421176666664 ] # b  - [     0.000000006666670,    -3.499085813333335,     2.707421176666664 ] # c  points:  - symbol: O  # 1    coordinates: [  0.877668090000000,  0.438807670000002,  0.438807680000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.438807680000000,  0.877668080000002,  0.438807680000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.438807680000000,  0.438807670000002,  0.877668090000000 ]    mass: 15.999400  - symbol: Br # 4    coordinates: [  0.499407840000000,  0.499407840000002,  0.499407840000000 ]    mass: 79.904000  - symbol: Tl # 5    coordinates: [  0.991308750000000,  0.991308750000003,  0.991308750000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.165000317460611,     0.095262977879297,     0.123118388895712 ] # a*  - [    -0.165000317460611,     0.095262977250560,     0.123118388895713 ] # b*  - [     0.000000000000000,    -0.190525955129857,     0.123118388895712 ] # c*unit_cell:  lattice:  - [     6.060594400000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.030297210000000,     5.248628720000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.122263530000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.292573610000000,  0.146286800000000,  0.585094480000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.853713200000000,  0.146286800000000,  0.585094480000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.853713200000000,  0.707426390000000,  0.585094480000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.959240280000000,  0.479620140000000,  0.918427810000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.520379860000000,  0.479620140000000,  0.918427810000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 6    coordinates: [  0.520379860000000,  0.040759720000000,  0.918427810000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 7    coordinates: [  0.625906950000000,  0.812953470000000,  0.251761150000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.187046530000000,  0.812953470000000,  0.251761150000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 9    coordinates: [  0.187046530000000,  0.374093050000000,  0.251761150000000 ]    mass: 15.999400    reduced_to: 3  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.499407840000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.666666670000000,  0.333333330000000,  0.832741170000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 12    coordinates: [  0.333333330000000,  0.666666670000000,  0.166074510000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Tl # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.991308750000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 14    coordinates: [  0.666666670000000,  0.333333330000000,  0.324642090000000 ]    mass: 204.383300    reduced_to: 13  - symbol: Tl # 15    coordinates: [  0.333333330000000,  0.666666670000000,  0.657975420000000 ]    mass: 204.383300    reduced_to: 13supercell:  lattice:  - [    12.121188800000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.060594420000000,    10.497257440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.244527059999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.146286805000000,  0.073143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.646286805000000,  0.073143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.146286805000000,  0.573143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 4    coordinates: [  0.646286805000000,  0.573143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 5    coordinates: [  0.146286805000000,  0.073143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 6    coordinates: [  0.646286805000000,  0.073143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 7    coordinates: [  0.146286805000000,  0.573143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 8    coordinates: [  0.646286805000000,  0.573143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 9    coordinates: [  0.426856600000000,  0.073143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.926856600000000,  0.073143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.426856600000000,  0.573143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 12    coordinates: [  0.926856600000000,  0.573143400000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 13    coordinates: [  0.426856600000000,  0.073143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 14    coordinates: [  0.926856600000000,  0.073143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 15    coordinates: [  0.426856600000000,  0.573143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.926856600000000,  0.573143400000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.426856600000000,  0.353713195000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.926856600000000,  0.353713195000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.426856600000000,  0.853713195000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.926856600000000,  0.853713195000000,  0.292547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.426856600000000,  0.353713195000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.926856600000000,  0.353713195000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.426856600000000,  0.853713195000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.926856600000000,  0.853713195000000,  0.792547240000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.479620140000000,  0.239810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 26    coordinates: [  0.979620140000000,  0.239810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 27    coordinates: [  0.479620140000000,  0.739810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 28    coordinates: [  0.979620140000000,  0.739810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 29    coordinates: [  0.479620140000000,  0.239810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 30    coordinates: [  0.979620140000000,  0.239810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 31    coordinates: [  0.479620140000000,  0.739810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 32    coordinates: [  0.979620140000000,  0.739810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 33    coordinates: [  0.260189930000000,  0.239810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 34    coordinates: [  0.760189930000000,  0.239810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 35    coordinates: [  0.260189930000000,  0.739810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 36    coordinates: [  0.760189930000000,  0.739810070000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 37    coordinates: [  0.260189930000000,  0.239810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 38    coordinates: [  0.760189930000000,  0.239810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 39    coordinates: [  0.260189930000000,  0.739810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 40    coordinates: [  0.760189930000000,  0.739810070000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 41    coordinates: [  0.260189930000000,  0.020379860000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 42    coordinates: [  0.760189930000000,  0.020379860000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 43    coordinates: [  0.260189930000000,  0.520379860000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 44    coordinates: [  0.760189930000000,  0.520379860000000,  0.459213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 45    coordinates: [  0.260189930000000,  0.020379860000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.760189930000000,  0.020379860000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.260189930000000,  0.520379860000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 48    coordinates: [  0.760189930000000,  0.520379860000000,  0.959213905000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 49    coordinates: [  0.312953475000000,  0.406476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 50    coordinates: [  0.812953475000000,  0.406476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 51    coordinates: [  0.312953475000000,  0.906476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 52    coordinates: [  0.812953475000000,  0.906476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 53    coordinates: [  0.312953475000000,  0.406476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 54    coordinates: [  0.812953475000000,  0.406476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 55    coordinates: [  0.312953475000000,  0.906476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 56    coordinates: [  0.812953475000000,  0.906476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 57    coordinates: [  0.093523265000000,  0.406476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 58    coordinates: [  0.593523265000000,  0.406476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 59    coordinates: [  0.093523265000000,  0.906476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 60    coordinates: [  0.593523265000000,  0.906476735000000,  0.125880575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 61    coordinates: [  0.093523265000000,  0.406476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 62    coordinates: [  0.593523265000000,  0.406476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 63    coordinates: [  0.093523265000000,  0.906476735000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 9  - 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symbol: O  # 72    coordinates: [  0.593523265000000,  0.687046525000000,  0.625880575000000 ]    mass: 15.999400    reduced_to: 17  - symbol: Br # 73    coordinates: [  0.000000000000000,  0.000000000000000,  0.249703920000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 74    coordinates: [  0.500000000000000,  0.000000000000000,  0.249703920000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 75    coordinates: [  0.000000000000000,  0.500000000000000,  0.249703920000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 76    coordinates: [  0.500000000000000,  0.500000000000000,  0.249703920000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.749703920000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.749703920000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Br # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.749703920000000 ]    mass: 79.904000    reduced_to: 73  - 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symbol: Br # 96    coordinates: [  0.666666665000000,  0.833333335000000,  0.583037255000000 ]    mass: 79.904000    reduced_to: 73  - symbol: Tl # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.495654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.495654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.495654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.495654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.995654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.995654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.995654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.995654375000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.162321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.162321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.162321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.162321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 109    coordinates: [  0.333333335000000,  0.166666665000000,  0.662321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 110    coordinates: [  0.833333335000000,  0.166666665000000,  0.662321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 111    coordinates: [  0.333333335000000,  0.666666665000000,  0.662321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 112    coordinates: [  0.833333335000000,  0.666666665000000,  0.662321045000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 113    coordinates: [  0.166666665000000,  0.333333335000000,  0.328987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 114    coordinates: [  0.666666665000000,  0.333333335000000,  0.328987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 115    coordinates: [  0.166666665000000,  0.833333335000000,  0.328987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 116    coordinates: [  0.666666665000000,  0.833333335000000,  0.328987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.828987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.828987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.828987710000000 ]    mass: 204.383300    reduced_to: 97  - symbol: Tl # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.828987710000000 ]    mass: 204.383300    reduced_to: 97born_effective_charge:- # 1 (O)  - [ -2.260943100000000, -0.590471840000000, -0.558669700000000 ]  - [ -0.590471840000000, -1.579124960000000, -0.322548100000000 ]  - [ -0.022644610000000, -0.013073870000000, -1.038496780000000 ]- # 2 (O)  - [ -2.260943108659340,  0.590471836702945,  0.558669698023279 ]  - [  0.590471833298108, -1.579124951340659, -0.322548101294960 ]  - [  0.022644608566820, -0.013073872568635, -1.038496780000002 ]- # 3 (O)  - [ -1.238215881340660,  0.000000003902121,  0.000000001976721 ]  - [  0.000000006096826, -2.601852178659341,  0.645096201294960 ]  - [  0.000000001433183,  0.026147742568634, -1.038496780000000 ]- # 4 (Br)  - [  3.720312030000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.720312030000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.487908720000000 ]- # 5 (Tl)  - [  2.039790060000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.039790060000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.627581620000000 ]dielectric_constant:  - [  4.385048120000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.385048110000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.595687270000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1769574700000000, -0.0819088900000000, -0.0762393800000000 ]  - [   0.0026750700000000,  0.0006303700000000,  0.0006899900000000 ]  - [  -0.0001254400000000, -0.0015055800000000, -0.0006240700000000 ]  - [   0.0010620100000000,  0.0015631700000000,  0.0004576000000000 ]  - [  -0.0002548800000000, -0.0001378300000000, -0.0000868700000000 ]  - [   0.0001965900000000,  0.0000616300000000,  0.0000270900000000 ]  - [  -0.0000062600000000, -0.0000176100000000, -0.0000062000000000 ]  - [   0.0001108800000000,  0.0001113900000000,  0.0000183300000000 ]  - 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