# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ba9cf109-1643-435b-8fb8-3516baaddd7f/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 Tl5SbO5 / Cmc2_1 (36) / materials id 27220](https://mdr.nims.go.jp/datasets/cf70dbfc-95fb-4943-8326-88ac50d74a72)

## 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: "Cmc2_1"  number: 36  Hall_symbol: "C 2c -2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.369342790000000,    -5.897892830000000,     0.000000000000000 ] # a  - [     5.369342790000000,     5.897892830000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.509887539999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.933836950000000,  0.066163050000000,  0.843109560000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.066163050000000,  0.933836950000000,  0.343109560000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.055547210000000,  0.944452790000000,  0.118226220000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.944452790000000,  0.055547210000000,  0.618226220000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.178021190000000,  0.821978810000000,  0.759272860000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.821978810000000,  0.178021190000000,  0.259272860000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.309455870000000,  0.690544130000000,  0.033091520000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.690544130000000,  0.309455870000000,  0.533091520000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.747414760000000,  0.981685000000000,  0.016277120000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.252585240000000,  0.018315000000000,  0.516277120000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.018315000000000,  0.252585240000000,  0.016277120000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.981685000000000,  0.747414760000000,  0.516277120000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.510006050000000,  0.222328090000000,  0.358382400000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.489993950000000,  0.777671910000000,  0.858382400000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.777671910000000,  0.489993950000000,  0.358382400000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.222328090000000,  0.510006050000000,  0.858382400000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.754620660000000,  0.998974100000000,  0.440611070000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.245379340000000,  0.001025900000000,  0.940611070000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.001025900000000,  0.245379340000000,  0.440611070000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.998974100000000,  0.754620660000000,  0.940611070000000 ]    mass: 15.999400  - symbol: Sb # 21    coordinates: [  0.753549140000000,  0.246450860000000,  0.394059220000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.246450860000000,  0.753549140000000,  0.894059220000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.992470640000000,  0.007529360000000,  0.981324680000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.007529360000000,  0.992470640000000,  0.481324680000000 ]    mass: 121.760000  - symbol: Tl # 25    coordinates: [  0.266241220000000,  0.733758780000000,  0.599241830000000 ]    mass: 204.383300  - symbol: Tl # 26    coordinates: [  0.733758780000000,  0.266241220000000,  0.099241830000000 ]    mass: 204.383300  - symbol: Tl # 27    coordinates: [  0.513127550000000,  0.486872450000000,  0.256293150000000 ]    mass: 204.383300  - symbol: Tl # 28    coordinates: [  0.486872450000000,  0.513127550000000,  0.756293150000000 ]    mass: 204.383300  - symbol: Tl # 29    coordinates: [  0.681332850000000,  0.641878290000000,  0.504980730000000 ]    mass: 204.383300  - symbol: Tl # 30    coordinates: [  0.318667150000000,  0.358121710000000,  0.004980730000000 ]    mass: 204.383300  - symbol: Tl # 31    coordinates: [  0.358121710000000,  0.318667150000000,  0.504980730000000 ]    mass: 204.383300  - symbol: Tl # 32    coordinates: [  0.641878290000000,  0.681332850000000,  0.004980730000000 ]    mass: 204.383300  - symbol: Tl # 33    coordinates: [  0.799019240000000,  0.874632000000000,  0.243723520000000 ]    mass: 204.383300  - symbol: Tl # 34    coordinates: [  0.200980760000000,  0.125368000000000,  0.743723520000000 ]    mass: 204.383300  - symbol: Tl # 35    coordinates: [  0.125368000000000,  0.200980760000000,  0.243723520000000 ]    mass: 204.383300  - symbol: Tl # 36    coordinates: [  0.874632000000000,  0.799019240000000,  0.743723520000000 ]    mass: 204.383300  - symbol: Tl # 37    coordinates: [  0.036640130000000,  0.629194170000000,  0.114534480000000 ]    mass: 204.383300  - symbol: Tl # 38    coordinates: [  0.963359870000000,  0.370805830000000,  0.614534480000000 ]    mass: 204.383300  - symbol: Tl # 39    coordinates: [  0.370805830000000,  0.963359870000000,  0.114534480000000 ]    mass: 204.383300  - symbol: Tl # 40    coordinates: [  0.629194170000000,  0.036640130000000,  0.614534480000000 ]    mass: 204.383300  - symbol: Tl # 41    coordinates: [  0.078583300000000,  0.599373380000000,  0.365881180000000 ]    mass: 204.383300  - symbol: Tl # 42    coordinates: [  0.921416700000000,  0.400626620000000,  0.865881180000000 ]    mass: 204.383300  - symbol: Tl # 43    coordinates: [  0.400626620000000,  0.921416700000000,  0.365881180000000 ]    mass: 204.383300  - symbol: Tl # 44    coordinates: [  0.599373380000000,  0.078583300000000,  0.865881180000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.093121266336583,    -0.084776040259111,     0.000000000000000 ] # a*  - [     0.093121266336583,     0.084776040259111,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.074019861160147 ] # c*unit_cell:  lattice:  - [    10.738685580000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.795785660000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.509887539999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.566163050000000,  0.843109560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.433836950000000,  0.343109560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.444452790000000,  0.118226220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.555547210000000,  0.618226220000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.500000000000000,  0.321978810000000,  0.759272860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.678021190000000,  0.259272860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.190544130000000,  0.033091520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.809455870000000,  0.533091520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.864549880000000,  0.117135120000000,  0.016277120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.135450120000000,  0.882864880000000,  0.516277120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.135450120000000,  0.117135120000000,  0.016277120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.864549880000000,  0.882864880000000,  0.516277120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.366167070000000,  0.856161020000000,  0.358382400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.633832930000000,  0.143838980000000,  0.858382400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.633832930000000,  0.856161020000000,  0.358382400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.366167070000000,  0.143838980000000,  0.858382400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.376797380000000,  0.622176720000000,  0.440611070000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.623202620000000,  0.377823280000000,  0.940611070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.623202620000000,  0.622176720000000,  0.440611070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.376797380000000,  0.377823280000000,  0.940611070000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.066163050000000,  0.843109560000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.933836950000000,  0.343109560000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.944452790000000,  0.118226220000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.055547210000000,  0.618226220000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.821978810000000,  0.759272860000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.178021190000000,  0.259272860000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 27    coordinates: [  0.000000000000000,  0.690544130000000,  0.033091520000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 28    coordinates: [  0.000000000000000,  0.309455870000000,  0.533091520000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 29    coordinates: [  0.364549880000000,  0.617135120000000,  0.016277120000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 30    coordinates: [  0.635450120000000,  0.382864880000000,  0.516277120000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 31    coordinates: [  0.635450120000000,  0.617135120000000,  0.016277120000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 32    coordinates: [  0.364549880000000,  0.382864880000000,  0.516277120000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 33    coordinates: [  0.866167070000000,  0.356161020000000,  0.358382400000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 34    coordinates: [  0.133832930000000,  0.643838980000000,  0.858382400000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 35    coordinates: [  0.133832930000000,  0.356161020000000,  0.358382400000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 36    coordinates: [  0.866167070000000,  0.643838980000000,  0.858382400000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 37    coordinates: [  0.876797380000000,  0.122176720000000,  0.440611070000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 38    coordinates: [  0.123202620000000,  0.877823280000000,  0.940611070000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 39    coordinates: [  0.123202620000000,  0.122176720000000,  0.440611070000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 40    coordinates: [  0.876797380000000,  0.877823280000000,  0.940611070000000 ]    mass: 15.999400    reduced_to: 20  - symbol: Sb # 41    coordinates: [  0.500000000000000,  0.746450860000000,  0.394059220000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 42    coordinates: [  0.500000000000000,  0.253549140000000,  0.894059220000000 ]    mass: 121.760000    reduced_to: 42  - symbol: Sb # 43    coordinates: [  0.500000000000000,  0.507529360000000,  0.981324680000000 ]    mass: 121.760000    reduced_to: 43  - symbol: Sb # 44    coordinates: [  0.500000000000000,  0.492470640000000,  0.481324680000000 ]    mass: 121.760000    reduced_to: 44  - symbol: Sb # 45    coordinates: [  0.000000000000000,  0.246450860000000,  0.394059220000000 ]    mass: 121.760000    reduced_to: 41  - symbol: Sb # 46    coordinates: [  0.000000000000000,  0.753549140000000,  0.894059220000000 ]    mass: 121.760000    reduced_to: 42  - symbol: Sb # 47    coordinates: [  0.000000000000000,  0.007529360000000,  0.981324680000000 ]    mass: 121.760000    reduced_to: 43  - symbol: Sb # 48    coordinates: [  0.000000000000000,  0.992470640000000,  0.481324680000000 ]    mass: 121.760000    reduced_to: 44  - symbol: Tl # 49    coordinates: [  0.500000000000000,  0.233758780000000,  0.599241830000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 50    coordinates: [  0.500000000000000,  0.766241220000000,  0.099241830000000 ]    mass: 204.383300    reduced_to: 50  - symbol: Tl # 51    coordinates: [  0.500000000000000,  0.986872450000000,  0.256293150000000 ]    mass: 204.383300    reduced_to: 51  - symbol: Tl # 52    coordinates: [  0.500000000000000,  0.013127550000000,  0.756293150000000 ]    mass: 204.383300    reduced_to: 52  - symbol: Tl # 53    coordinates: [  0.661605570000000,  0.980272720000000,  0.504980730000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 54    coordinates: [  0.338394430000000,  0.019727280000000,  0.004980730000000 ]    mass: 204.383300    reduced_to: 54  - symbol: Tl # 55    coordinates: [  0.338394430000000,  0.980272720000000,  0.504980730000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 56    coordinates: [  0.661605570000000,  0.019727280000000,  0.004980730000000 ]    mass: 204.383300    reduced_to: 56  - symbol: Tl # 57    coordinates: [  0.836825620000000,  0.037806380000000,  0.243723520000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 58    coordinates: [  0.163174380000000,  0.962193620000000,  0.743723520000000 ]    mass: 204.383300    reduced_to: 58  - symbol: Tl # 59    coordinates: [  0.163174380000000,  0.037806380000000,  0.243723520000000 ]    mass: 204.383300    reduced_to: 59  - symbol: Tl # 60    coordinates: [  0.836825620000000,  0.962193620000000,  0.743723520000000 ]    mass: 204.383300    reduced_to: 60  - symbol: Tl # 61    coordinates: [  0.332917150000000,  0.296277020000000,  0.114534480000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 62    coordinates: [  0.667082850000000,  0.703722980000000,  0.614534480000000 ]    mass: 204.383300    reduced_to: 62  - symbol: Tl # 63    coordinates: [  0.667082850000000,  0.296277020000000,  0.114534480000000 ]    mass: 204.383300    reduced_to: 63  - symbol: Tl # 64    coordinates: [  0.332917150000000,  0.703722980000000,  0.614534480000000 ]    mass: 204.383300    reduced_to: 64  - symbol: Tl # 65    coordinates: [  0.338978340000000,  0.260395040000000,  0.365881180000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 66    coordinates: [  0.661021660000000,  0.739604960000000,  0.865881180000000 ]    mass: 204.383300    reduced_to: 66  - symbol: Tl # 67    coordinates: [  0.661021660000000,  0.260395040000000,  0.365881180000000 ]    mass: 204.383300    reduced_to: 67  - symbol: Tl # 68    coordinates: [  0.338978340000000,  0.739604960000000,  0.865881180000000 ]    mass: 204.383300    reduced_to: 68  - symbol: Tl # 69    coordinates: [  0.000000000000000,  0.733758780000000,  0.599241830000000 ]    mass: 204.383300    reduced_to: 49  - symbol: Tl # 70    coordinates: [  0.000000000000000,  0.266241220000000,  0.099241830000000 ]    mass: 204.383300    reduced_to: 50  - symbol: Tl # 71    coordinates: [  0.000000000000000,  0.486872450000000,  0.256293150000000 ]    mass: 204.383300    reduced_to: 51  - symbol: Tl # 72    coordinates: [  0.000000000000000,  0.513127550000000,  0.756293150000000 ]    mass: 204.383300    reduced_to: 52  - symbol: Tl # 73    coordinates: [  0.161605570000000,  0.480272720000000,  0.504980730000000 ]    mass: 204.383300    reduced_to: 53  - symbol: Tl # 74    coordinates: [  0.838394430000000,  0.519727280000000,  0.004980730000000 ]    mass: 204.383300    reduced_to: 54  - symbol: Tl # 75    coordinates: [  0.838394430000000,  0.480272720000000,  0.504980730000000 ]    mass: 204.383300    reduced_to: 55  - symbol: Tl # 76    coordinates: [  0.161605570000000,  0.519727280000000,  0.004980730000000 ]    mass: 204.383300    reduced_to: 56  - symbol: Tl # 77    coordinates: [  0.336825620000000,  0.537806380000000,  0.243723520000000 ]    mass: 204.383300    reduced_to: 57  - symbol: Tl # 78    coordinates: [  0.663174380000000,  0.462193620000000,  0.743723520000000 ]    mass: 204.383300    reduced_to: 58  - symbol: Tl # 79    coordinates: [  0.663174380000000,  0.537806380000000,  0.243723520000000 ]    mass: 204.383300    reduced_to: 59  - symbol: Tl # 80    coordinates: [  0.336825620000000,  0.462193620000000,  0.743723520000000 ]    mass: 204.383300    reduced_to: 60  - symbol: Tl # 81    coordinates: [  0.832917150000000,  0.796277020000000,  0.114534480000000 ]    mass: 204.383300    reduced_to: 61  - symbol: Tl # 82    coordinates: [  0.167082850000000,  0.203722980000000,  0.614534480000000 ]    mass: 204.383300    reduced_to: 62  - symbol: Tl # 83    coordinates: [  0.167082850000000,  0.796277020000000,  0.114534480000000 ]    mass: 204.383300    reduced_to: 63  - symbol: Tl # 84    coordinates: [  0.832917150000000,  0.203722980000000,  0.614534480000000 ]    mass: 204.383300    reduced_to: 64  - symbol: Tl # 85    coordinates: [  0.838978340000000,  0.760395040000000,  0.365881180000000 ]    mass: 204.383300    reduced_to: 65  - symbol: Tl # 86    coordinates: [  0.161021660000000,  0.239604960000000,  0.865881180000000 ]    mass: 204.383300    reduced_to: 66  - 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