# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/efacfd70-b2fa-4dac-abfb-dc2435ccceee/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 Tl2B2Se7 / C2/c (15) / materials id 16183](https://mdr.nims.go.jp/datasets/c81872a4-3053-4052-b2e4-77d46cacfed9)

## 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: "C2/c"  number: 15  Hall_symbol: "-C 2yc"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,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.620540520000000,    -3.524584080000000,     0.106875540000000 ] # a  - [     7.620540520000000,     3.524584080000000,     0.106875540000000 ] # b  - [    -6.042014370000000,     0.000000000000000,    10.244586220000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.838251020000000,  0.395542100000000,  0.347802830000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.604457900000000,  0.161748980000000,  0.152197170000000 ]    mass: 10.811000  - symbol: B  # 3    coordinates: [  0.161748980000000,  0.604457900000000,  0.652197170000000 ]    mass: 10.811000  - symbol: B  # 4    coordinates: [  0.395542100000000,  0.838251020000000,  0.847802830000000 ]    mass: 10.811000  - symbol: Se # 5    coordinates: [  0.437583200000000,  0.817973960000000,  0.024389860000000 ]    mass: 78.960000  - symbol: Se # 6    coordinates: [  0.182026040000000,  0.562416800000000,  0.475610140000000 ]    mass: 78.960000  - symbol: Se # 7    coordinates: [  0.562416800000000,  0.182026040000000,  0.975610140000000 ]    mass: 78.960000  - symbol: Se # 8    coordinates: [  0.817973960000000,  0.437583200000000,  0.524389860000000 ]    mass: 78.960000  - symbol: Se # 9    coordinates: [  0.616144340000000,  0.848986940000000,  0.826340200000000 ]    mass: 78.960000  - symbol: Se # 10    coordinates: [  0.151013060000000,  0.383855660000000,  0.673659800000000 ]    mass: 78.960000  - symbol: Se # 11    coordinates: [  0.383855660000000,  0.151013060000000,  0.173659800000000 ]    mass: 78.960000  - symbol: Se # 12    coordinates: [  0.848986940000000,  0.616144340000000,  0.326340200000000 ]    mass: 78.960000  - symbol: Se # 13    coordinates: [  0.097705770000000,  0.070637790000000,  0.768411560000000 ]    mass: 78.960000  - symbol: Se # 14    coordinates: [  0.929362210000000,  0.902294230000000,  0.731588440000000 ]    mass: 78.960000  - symbol: Se # 15    coordinates: [  0.902294230000000,  0.929362210000000,  0.231588440000000 ]    mass: 78.960000  - symbol: Se # 16    coordinates: [  0.070637790000000,  0.097705770000000,  0.268411560000000 ]    mass: 78.960000  - symbol: Se # 17    coordinates: [  0.468141710000000,  0.531858290000000,  0.750000000000000 ]    mass: 78.960000  - symbol: Se # 18    coordinates: [  0.531858290000000,  0.468141710000000,  0.250000000000000 ]    mass: 78.960000  - symbol: Tl # 19    coordinates: [  0.318501860000000,  0.888755520000000,  0.528743570000000 ]    mass: 204.383300  - symbol: Tl # 20    coordinates: [  0.111244480000000,  0.681498140000000,  0.971256430000000 ]    mass: 204.383300  - symbol: Tl # 21    coordinates: [  0.681498140000000,  0.111244480000000,  0.471256430000000 ]    mass: 204.383300  - symbol: Tl # 22    coordinates: [  0.888755520000000,  0.318501860000000,  0.028743570000000 ]    mass: 204.383300  reciprocal_lattice: # without 2pi  - [     0.065073890507200,    -0.141860709987659,     0.038379039730148 ] # a*  - [     0.065073890507200,     0.141860709987659,     0.038379039730148 ] # b*  - [    -0.001357752678050,     0.000000000000000,     0.096811761598734 ] # c*unit_cell:  lattice:  - [    15.241081039999999,     0.000000000000000,     0.213751080000000 ] # a  - [     0.000000000000000,     7.049168160000000,     0.000000000000000 ] # b  - [    -6.042014370000000,     0.000000000000000,    10.244586220000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.116896560000000,  0.278645540000000,  0.347802830000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.883103440000000,  0.278645540000000,  0.152197170000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.883103440000000,  0.721354460000000,  0.652197170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.116896560000000,  0.721354460000000,  0.847802830000000 ]    mass: 10.811000    reduced_to: 4  - symbol: B  # 5    coordinates: [  0.616896560000000,  0.778645540000000,  0.347802830000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.383103440000000,  0.778645540000000,  0.152197170000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 7    coordinates: [  0.383103440000000,  0.221354460000000,  0.652197170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 8    coordinates: [  0.616896560000000,  0.221354460000000,  0.847802830000000 ]    mass: 10.811000    reduced_to: 4  - symbol: Se # 9    coordinates: [  0.627778580000000,  0.190195380000000,  0.024389860000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.872221420000000,  0.690195380000000,  0.475610140000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 11    coordinates: [  0.372221420000000,  0.809804620000000,  0.975610140000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 12    coordinates: [  0.127778580000000,  0.309804620000000,  0.524389860000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 13    coordinates: [  0.232565640000000,  0.616421300000000,  0.826340200000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 14    coordinates: [  0.267434360000000,  0.116421300000000,  0.673659800000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 15    coordinates: [  0.767434360000000,  0.383578700000000,  0.173659800000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 16    coordinates: [  0.732565640000000,  0.883578700000000,  0.326340200000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 17    coordinates: [  0.084171780000000,  0.986466010000000,  0.768411560000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.915828220000000,  0.986466010000000,  0.731588440000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 19    coordinates: [  0.915828220000000,  0.013533990000000,  0.231588440000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.084171780000000,  0.013533990000000,  0.268411560000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 21    coordinates: [  0.000000000000000,  0.531858290000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.000000000000000,  0.468141710000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Se # 23    coordinates: [  0.127778580000000,  0.690195380000000,  0.024389860000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 24    coordinates: [  0.372221420000000,  0.190195380000000,  0.475610140000000 ]    mass: 78.960000    reduced_to: 10  - symbol: Se # 25    coordinates: [  0.872221420000000,  0.309804620000000,  0.975610140000000 ]    mass: 78.960000    reduced_to: 11  - symbol: Se # 26    coordinates: [  0.627778580000000,  0.809804620000000,  0.524389860000000 ]    mass: 78.960000    reduced_to: 12  - symbol: Se # 27    coordinates: [  0.732565640000000,  0.116421300000000,  0.826340200000000 ]    mass: 78.960000    reduced_to: 13  - symbol: Se # 28    coordinates: [  0.767434360000000,  0.616421300000000,  0.673659800000000 ]    mass: 78.960000    reduced_to: 14  - symbol: Se # 29    coordinates: [  0.267434360000000,  0.883578700000000,  0.173659800000000 ]    mass: 78.960000    reduced_to: 15  - symbol: Se # 30    coordinates: [  0.232565640000000,  0.383578700000000,  0.326340200000000 ]    mass: 78.960000    reduced_to: 16  - symbol: Se # 31    coordinates: [  0.584171780000000,  0.486466010000000,  0.768411560000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 32    coordinates: [  0.415828220000000,  0.486466010000000,  0.731588440000000 ]    mass: 78.960000    reduced_to: 18  - symbol: Se # 33    coordinates: [  0.415828220000000,  0.513533990000000,  0.231588440000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 34    coordinates: [  0.584171780000000,  0.513533990000000,  0.268411560000000 ]    mass: 78.960000    reduced_to: 20  - symbol: Se # 35    coordinates: [  0.500000000000000,  0.031858290000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 36    coordinates: [  0.500000000000000,  0.968141710000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 22  - symbol: Tl # 37    coordinates: [  0.103628690000000,  0.785126830000000,  0.528743570000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 38    coordinates: [  0.396371310000000,  0.285126830000000,  0.971256430000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 39    coordinates: [  0.896371310000000,  0.214873170000000,  0.471256430000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 40    coordinates: [  0.603628690000000,  0.714873170000000,  0.028743570000000 ]    mass: 204.383300    reduced_to: 40  - symbol: Tl # 41    coordinates: [  0.603628690000000,  0.285126830000000,  0.528743570000000 ]    mass: 204.383300    reduced_to: 37  - symbol: Tl # 42    coordinates: [  0.896371310000000,  0.785126830000000,  0.971256430000000 ]    mass: 204.383300    reduced_to: 38  - symbol: Tl # 43    coordinates: [  0.396371310000000,  0.714873170000000,  0.471256430000000 ]    mass: 204.383300    reduced_to: 39  - symbol: Tl # 44    coordinates: [  0.103628690000000,  0.214873170000000,  0.028743570000000 ]    mass: 204.383300    reduced_to: 40supercell:  lattice:  - [    15.241081039999999,     0.000000000000000,     0.213751080000000 ] # a  - [     0.000000000000000,    14.098336320000000,     0.000000000000000 ] # b  - [    -6.042014370000000,     0.000000000000000,    10.244586220000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.116896560000000,  0.139322770000000,  0.347802830000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.116896560000000,  0.639322770000000,  0.347802830000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.883103440000000,  0.139322770000000,  0.152197170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 4    coordinates: [  0.883103440000000,  0.639322770000000,  0.152197170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 5    coordinates: [  0.883103440000000,  0.360677230000000,  0.652197170000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.883103440000000,  0.860677230000000,  0.652197170000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.116896560000000,  0.360677230000000,  0.847802830000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 8    coordinates: [  0.116896560000000,  0.860677230000000,  0.847802830000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 9    coordinates: [  0.616896560000000,  0.389322770000000,  0.347802830000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.616896560000000,  0.889322770000000,  0.347802830000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.383103440000000,  0.389322770000000,  0.152197170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 12    coordinates: [  0.383103440000000,  0.889322770000000,  0.152197170000000 ]    mass: 10.811000    reduced_to: 3  - symbol: B  # 13    coordinates: [  0.383103440000000,  0.110677230000000,  0.652197170000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.383103440000000,  0.610677230000000,  0.652197170000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.616896560000000,  0.110677230000000,  0.847802830000000 ]    mass: 10.811000    reduced_to: 7  - symbol: B  # 16    coordinates: [  0.616896560000000,  0.610677230000000,  0.847802830000000 ]    mass: 10.811000    reduced_to: 7  - symbol: Se # 17    coordinates: [  0.627778580000000,  0.095097690000000,  0.024389860000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 18    coordinates: [  0.627778580000000,  0.595097690000000,  0.024389860000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 19    coordinates: [  0.872221420000000,  0.345097690000000,  0.475610140000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 20    coordinates: [  0.872221420000000,  0.845097690000000,  0.475610140000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 21    coordinates: [  0.372221420000000,  0.404902310000000,  0.975610140000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 22    coordinates: [  0.372221420000000,  0.904902310000000,  0.975610140000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 23    coordinates: [  0.127778580000000,  0.154902310000000,  0.524389860000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 24    coordinates: [  0.127778580000000,  0.654902310000000,  0.524389860000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 25    coordinates: [  0.232565640000000,  0.308210650000000,  0.826340200000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 26    coordinates: [  0.232565640000000,  0.808210650000000,  0.826340200000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 27    coordinates: [  0.267434360000000,  0.058210650000000,  0.673659800000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.267434360000000,  0.558210650000000,  0.673659800000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 29    coordinates: [  0.767434360000000,  0.191789350000000,  0.173659800000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.767434360000000,  0.691789350000000,  0.173659800000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 31    coordinates: [  0.732565640000000,  0.441789350000000,  0.326340200000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.732565640000000,  0.941789350000000,  0.326340200000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 33    coordinates: [  0.084171780000000,  0.493233005000000,  0.768411560000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.084171780000000,  0.993233005000000,  0.768411560000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 35    coordinates: [  0.915828220000000,  0.493233005000000,  0.731588440000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 36    coordinates: [  0.915828220000000,  0.993233005000000,  0.731588440000000 ]    mass: 78.960000    reduced_to: 35  - symbol: Se # 37    coordinates: [  0.915828220000000,  0.006766995000000,  0.231588440000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 38    coordinates: [  0.915828220000000,  0.506766995000000,  0.231588440000000 ]    mass: 78.960000    reduced_to: 37  - symbol: Se # 39    coordinates: [  0.084171780000000,  0.006766995000000,  0.268411560000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 40    coordinates: [  0.084171780000000,  0.506766995000000,  0.268411560000000 ]    mass: 78.960000    reduced_to: 39  - symbol: Se # 41    coordinates: [  0.000000000000000,  0.265929145000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 42    coordinates: [  0.000000000000000,  0.765929145000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 41  - symbol: Se # 43    coordinates: [  0.000000000000000,  0.234070855000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 44    coordinates: [  0.000000000000000,  0.734070855000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 43  - symbol: Se # 45    coordinates: [  0.127778580000000,  0.345097690000000,  0.024389860000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 46    coordinates: [  0.127778580000000,  0.845097690000000,  0.024389860000000 ]    mass: 78.960000    reduced_to: 17  - symbol: Se # 47    coordinates: [  0.372221420000000,  0.095097690000000,  0.475610140000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 48    coordinates: [  0.372221420000000,  0.595097690000000,  0.475610140000000 ]    mass: 78.960000    reduced_to: 19  - symbol: Se # 49    coordinates: [  0.872221420000000,  0.154902310000000,  0.975610140000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 50    coordinates: [  0.872221420000000,  0.654902310000000,  0.975610140000000 ]    mass: 78.960000    reduced_to: 21  - symbol: Se # 51    coordinates: [  0.627778580000000,  0.404902310000000,  0.524389860000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 52    coordinates: [  0.627778580000000,  0.904902310000000,  0.524389860000000 ]    mass: 78.960000    reduced_to: 23  - symbol: Se # 53    coordinates: [  0.732565640000000,  0.058210650000000,  0.826340200000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 54    coordinates: [  0.732565640000000,  0.558210650000000,  0.826340200000000 ]    mass: 78.960000    reduced_to: 25  - symbol: Se # 55    coordinates: [  0.767434360000000,  0.308210650000000,  0.673659800000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 56    coordinates: [  0.767434360000000,  0.808210650000000,  0.673659800000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 57    coordinates: [  0.267434360000000,  0.441789350000000,  0.173659800000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 58    coordinates: [  0.267434360000000,  0.941789350000000,  0.173659800000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 59    coordinates: [  0.232565640000000,  0.191789350000000,  0.326340200000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 60    coordinates: [  0.232565640000000,  0.691789350000000,  0.326340200000000 ]    mass: 78.960000    reduced_to: 31  - 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