# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5d93b834-eb16-4aa6-b0d5-f150fb8cabf4/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 Tl4HgBr6 / P4/mnc (128) / materials id 27293](https://mdr.nims.go.jp/datasets/c01f0af0-62fc-4ad9-ba72-b6c7254bb95b)

## 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: "P4/mnc"  number: 128  Hall_symbol: "-P 4 2n"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.665940250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.665940250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.802922710000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.357581300000000,  0.182480230000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 2    coordinates: [  0.642418700000000,  0.817519770000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 3    coordinates: [  0.182480230000000,  0.642418700000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 4    coordinates: [  0.817519770000000,  0.357581300000000,  0.500000000000000 ]    mass: 79.904000  - symbol: Br # 5    coordinates: [  0.682480230000000,  0.857581300000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 6    coordinates: [  0.142418700000000,  0.682480230000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 7    coordinates: [  0.857581300000000,  0.317519770000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 8    coordinates: [  0.317519770000000,  0.142418700000000,  0.000000000000000 ]    mass: 79.904000  - symbol: Br # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.793127000000000 ]    mass: 79.904000  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.706873000000000 ]    mass: 79.904000  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.293127000000000 ]    mass: 79.904000  - symbol: Br # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.206873000000000 ]    mass: 79.904000  - symbol: Hg # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000  - symbol: Hg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000  - symbol: Tl # 15    coordinates: [  0.353469160000000,  0.853469160000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 16    coordinates: [  0.853469160000000,  0.646530840000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 17    coordinates: [  0.853469160000000,  0.646530840000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 18    coordinates: [  0.353469160000000,  0.853469160000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 19    coordinates: [  0.646530840000000,  0.146530840000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.146530840000000,  0.353469160000000,  0.250000000000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.646530840000000,  0.146530840000000,  0.750000000000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.146530840000000,  0.353469160000000,  0.750000000000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.115394287423110,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115394287423110,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.113598634560771 ] # c*unit_cell:  lattice:  - [     8.665940250000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.665940250000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.802922710000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.357581300000000,  0.182480230000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.642418700000000,  0.817519770000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 2  - symbol: Br # 3    coordinates: [  0.182480230000000,  0.642418700000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 3  - symbol: Br # 4    coordinates: [  0.817519770000000,  0.357581300000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 4  - symbol: Br # 5    coordinates: [  0.682480230000000,  0.857581300000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.142418700000000,  0.682480230000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 6  - symbol: Br # 7    coordinates: [  0.857581300000000,  0.317519770000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 7  - symbol: Br # 8    coordinates: [  0.317519770000000,  0.142418700000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 8  - symbol: Br # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.793127000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.706873000000000 ]    mass: 79.904000    reduced_to: 10  - symbol: Br # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.293127000000000 ]    mass: 79.904000    reduced_to: 11  - symbol: Br # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.206873000000000 ]    mass: 79.904000    reduced_to: 12  - symbol: Hg # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 14  - symbol: Tl # 15    coordinates: [  0.353469160000000,  0.853469160000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 15  - symbol: Tl # 16    coordinates: [  0.853469160000000,  0.646530840000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 16  - symbol: Tl # 17    coordinates: [  0.853469160000000,  0.646530840000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 17  - symbol: Tl # 18    coordinates: [  0.353469160000000,  0.853469160000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 18  - symbol: Tl # 19    coordinates: [  0.646530840000000,  0.146530840000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 19  - symbol: Tl # 20    coordinates: [  0.146530840000000,  0.353469160000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 20  - symbol: Tl # 21    coordinates: [  0.646530840000000,  0.146530840000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 21  - symbol: Tl # 22    coordinates: [  0.146530840000000,  0.353469160000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 22supercell:  lattice:  - [    17.331880500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    17.331880500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.802922710000001 ] # c  points:  - symbol: Br # 1    coordinates: [  0.178790650000000,  0.091240115000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 2    coordinates: [  0.678790650000000,  0.091240115000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 3    coordinates: [  0.178790650000000,  0.591240115000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 4    coordinates: [  0.678790650000000,  0.591240115000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 1  - symbol: Br # 5    coordinates: [  0.321209350000000,  0.408759885000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 6    coordinates: [  0.821209350000000,  0.408759885000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 7    coordinates: [  0.321209350000000,  0.908759885000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 8    coordinates: [  0.821209350000000,  0.908759885000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 5  - symbol: Br # 9    coordinates: [  0.091240115000000,  0.321209350000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 10    coordinates: [  0.591240115000000,  0.321209350000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 11    coordinates: [  0.091240115000000,  0.821209350000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 12    coordinates: [  0.591240115000000,  0.821209350000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 9  - symbol: Br # 13    coordinates: [  0.408759885000000,  0.178790650000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 14    coordinates: [  0.908759885000000,  0.178790650000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 15    coordinates: [  0.408759885000000,  0.678790650000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 16    coordinates: [  0.908759885000000,  0.678790650000000,  0.500000000000000 ]    mass: 79.904000    reduced_to: 13  - symbol: Br # 17    coordinates: [  0.341240115000000,  0.428790650000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.841240115000000,  0.428790650000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 19    coordinates: [  0.341240115000000,  0.928790650000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 20    coordinates: [  0.841240115000000,  0.928790650000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 21    coordinates: [  0.071209350000000,  0.341240115000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.571209350000000,  0.341240115000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 23    coordinates: [  0.071209350000000,  0.841240115000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 24    coordinates: [  0.571209350000000,  0.841240115000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 25    coordinates: [  0.428790650000000,  0.158759885000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.928790650000000,  0.158759885000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 27    coordinates: [  0.428790650000000,  0.658759885000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 28    coordinates: [  0.928790650000000,  0.658759885000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 29    coordinates: [  0.158759885000000,  0.071209350000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.658759885000000,  0.071209350000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 31    coordinates: [  0.158759885000000,  0.571209350000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 32    coordinates: [  0.658759885000000,  0.571209350000000,  0.000000000000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 33    coordinates: [  0.250000000000000,  0.250000000000000,  0.793127000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.750000000000000,  0.250000000000000,  0.793127000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 35    coordinates: [  0.250000000000000,  0.750000000000000,  0.793127000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 36    coordinates: [  0.750000000000000,  0.750000000000000,  0.793127000000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.706873000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.706873000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.706873000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.706873000000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.293127000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.293127000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.293127000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.293127000000000 ]    mass: 79.904000    reduced_to: 41  - symbol: Br # 45    coordinates: [  0.250000000000000,  0.250000000000000,  0.206873000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 46    coordinates: [  0.750000000000000,  0.250000000000000,  0.206873000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 47    coordinates: [  0.250000000000000,  0.750000000000000,  0.206873000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Br # 48    coordinates: [  0.750000000000000,  0.750000000000000,  0.206873000000000 ]    mass: 79.904000    reduced_to: 45  - symbol: Hg # 49    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 50    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 51    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 52    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 200.590000    reduced_to: 49  - symbol: Hg # 53    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 55    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Hg # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 200.590000    reduced_to: 53  - symbol: Tl # 57    coordinates: [  0.176734580000000,  0.426734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 58    coordinates: [  0.676734580000000,  0.426734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 59    coordinates: [  0.176734580000000,  0.926734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 60    coordinates: [  0.676734580000000,  0.926734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 61    coordinates: [  0.426734580000000,  0.323265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 62    coordinates: [  0.926734580000000,  0.323265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 63    coordinates: [  0.426734580000000,  0.823265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 64    coordinates: [  0.926734580000000,  0.823265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 65    coordinates: [  0.426734580000000,  0.323265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.926734580000000,  0.323265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 67    coordinates: [  0.426734580000000,  0.823265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 68    coordinates: [  0.926734580000000,  0.823265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 69    coordinates: [  0.176734580000000,  0.426734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 70    coordinates: [  0.676734580000000,  0.426734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 71    coordinates: [  0.176734580000000,  0.926734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 72    coordinates: [  0.676734580000000,  0.926734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 69  - symbol: Tl # 73    coordinates: [  0.323265420000000,  0.073265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 74    coordinates: [  0.823265420000000,  0.073265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 75    coordinates: [  0.323265420000000,  0.573265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 76    coordinates: [  0.823265420000000,  0.573265420000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 73  - symbol: Tl # 77    coordinates: [  0.073265420000000,  0.176734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 78    coordinates: [  0.573265420000000,  0.176734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 79    coordinates: [  0.073265420000000,  0.676734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 80    coordinates: [  0.573265420000000,  0.676734580000000,  0.250000000000000 ]    mass: 204.383300    reduced_to: 77  - symbol: Tl # 81    coordinates: [  0.323265420000000,  0.073265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 82    coordinates: [  0.823265420000000,  0.073265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 83    coordinates: [  0.323265420000000,  0.573265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 84    coordinates: [  0.823265420000000,  0.573265420000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 81  - symbol: Tl # 85    coordinates: [  0.073265420000000,  0.176734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 86    coordinates: [  0.573265420000000,  0.176734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 87    coordinates: [  0.073265420000000,  0.676734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 85  - symbol: Tl # 88    coordinates: [  0.573265420000000,  0.676734580000000,  0.750000000000000 ]    mass: 204.383300    reduced_to: 85displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0182675900000000, -0.0003193000000000,  0.0000000000000000 ]  - [   0.0010238600000000, -0.0004862100000000,  0.0000000000000000 ]  - [   0.0001199100000000, -0.0003823300000000,  0.0000000000000000 ]  - [   0.0005317500000000, -0.0004080800000000,  0.0000000000000000 ]  - [  -0.0006344100000000,  0.0007166200000000,  0.0000000000000000 ]  - 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