# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e90db9e6-afd1-463e-b57e-505265783abd/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 Ag5Hg4P8Cl5 / C2/m (12) / materials id 568540](https://mdr.nims.go.jp/datasets/98bb8dc7-f22e-4259-bb8d-14b5cc02cb85)

## 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/m"  number: 12  Hall_symbol: "-C 2y"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,   2 ]primitive_cell:  lattice:  - [     7.189979715000000,    -5.445943625000000,     0.010542095000000 ] # a  - [     7.189979715000000,     5.445943625000000,     0.010542095000000 ] # b  - [    -1.457695470000000,     0.000000000000000,     6.038081530000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.140401700000000,  0.859598300000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 2    coordinates: [  0.209223270000000,  0.209223270000000,  0.941475960000000 ]    mass: 107.868200  - symbol: Ag # 3    coordinates: [  0.790776730000000,  0.790776730000000,  0.058524040000000 ]    mass: 107.868200  - symbol: Ag # 4    coordinates: [  0.859598300000000,  0.140401700000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Hg # 6    coordinates: [  0.174926960000000,  0.517340800000000,  0.468598860000000 ]    mass: 200.590000  - symbol: Hg # 7    coordinates: [  0.825073040000000,  0.482659200000000,  0.531401140000000 ]    mass: 200.590000  - symbol: Hg # 8    coordinates: [  0.517340800000000,  0.174926960000000,  0.468598860000000 ]    mass: 200.590000  - symbol: Hg # 9    coordinates: [  0.482659200000000,  0.825073040000000,  0.531401140000000 ]    mass: 200.590000  - symbol: P  # 10    coordinates: [  0.204649670000000,  0.900636190000000,  0.397358560000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.099363810000000,  0.795350330000000,  0.602641440000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.142318640000000,  0.142318640000000,  0.555793210000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.900636190000000,  0.204649670000000,  0.397358560000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.240084150000000,  0.240084150000000,  0.335701240000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.857681360000000,  0.857681360000000,  0.444206790000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.795350330000000,  0.099363810000000,  0.602641440000000 ]    mass: 30.973762  - symbol: P  # 17    coordinates: [  0.759915850000000,  0.759915850000000,  0.664298760000000 ]    mass: 30.973762  - symbol: Cl # 18    coordinates: [  0.474921420000000,  0.802749600000000,  0.024883950000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.525078580000000,  0.197250400000000,  0.975116050000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.197250400000000,  0.525078580000000,  0.975116050000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.802749600000000,  0.474921420000000,  0.024883950000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.069516618568966,    -0.091811453520142,     0.016782492828927 ] # a*  - [     0.069516618568966,     0.091811453520142,     0.016782492828927 ] # b*  - [    -0.000242742928658,     0.000000000000000,     0.165556915680223 ] # c*unit_cell:  lattice:  - [    14.379959430000000,     0.000000000000000,     0.021084190000000 ] # a  - [     0.000000000000000,    10.891887250000000,     0.000000000000000 ] # b  - [    -1.457695470000000,     0.000000000000000,     6.038081530000000 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.500000000000000,  0.359598300000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.209223270000000,  0.000000000000000,  0.941475960000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 3    coordinates: [  0.790776730000000,  0.000000000000000,  0.058524040000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.500000000000000,  0.640401700000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 5    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.000000000000000,  0.859598300000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 7    coordinates: [  0.709223270000000,  0.500000000000000,  0.941475960000000 ]    mass: 107.868200    reduced_to: 2  - symbol: Ag # 8    coordinates: [  0.290776730000000,  0.500000000000000,  0.058524040000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 9    coordinates: [  0.000000000000000,  0.140401700000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 4  - symbol: Ag # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Hg # 11    coordinates: [  0.346133880000000,  0.171206920000000,  0.468598860000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 12    coordinates: [  0.653866120000000,  0.828793080000000,  0.531401140000000 ]    mass: 200.590000    reduced_to: 12  - symbol: Hg # 13    coordinates: [  0.346133880000000,  0.828793080000000,  0.468598860000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 14    coordinates: [  0.653866120000000,  0.171206920000000,  0.531401140000000 ]    mass: 200.590000    reduced_to: 14  - symbol: Hg # 15    coordinates: [  0.846133880000000,  0.671206920000000,  0.468598860000000 ]    mass: 200.590000    reduced_to: 11  - symbol: Hg # 16    coordinates: [  0.153866120000000,  0.328793080000000,  0.531401140000000 ]    mass: 200.590000    reduced_to: 12  - symbol: Hg # 17    coordinates: [  0.846133880000000,  0.328793080000000,  0.468598860000000 ]    mass: 200.590000    reduced_to: 13  - symbol: Hg # 18    coordinates: [  0.153866120000000,  0.671206920000000,  0.531401140000000 ]    mass: 200.590000    reduced_to: 14  - symbol: P  # 19    coordinates: [  0.552642930000000,  0.347993260000000,  0.397358560000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.447357070000000,  0.347993260000000,  0.602641440000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 21    coordinates: [  0.142318640000000,  0.000000000000000,  0.555793210000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 22    coordinates: [  0.552642930000000,  0.652006740000000,  0.397358560000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 23    coordinates: [  0.240084150000000,  0.000000000000000,  0.335701240000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 24    coordinates: [  0.857681360000000,  0.000000000000000,  0.444206790000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 25    coordinates: [  0.447357070000000,  0.652006740000000,  0.602641440000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.759915850000000,  0.000000000000000,  0.664298760000000 ]    mass: 30.973762    reduced_to: 26  - symbol: P  # 27    coordinates: [  0.052642930000000,  0.847993260000000,  0.397358560000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 28    coordinates: [  0.947357070000000,  0.847993260000000,  0.602641440000000 ]    mass: 30.973762    reduced_to: 20  - symbol: P  # 29    coordinates: [  0.642318640000000,  0.500000000000000,  0.555793210000000 ]    mass: 30.973762    reduced_to: 21  - symbol: P  # 30    coordinates: [  0.052642930000000,  0.152006740000000,  0.397358560000000 ]    mass: 30.973762    reduced_to: 22  - symbol: P  # 31    coordinates: [  0.740084150000000,  0.500000000000000,  0.335701240000000 ]    mass: 30.973762    reduced_to: 23  - symbol: P  # 32    coordinates: [  0.357681360000000,  0.500000000000000,  0.444206790000000 ]    mass: 30.973762    reduced_to: 24  - symbol: P  # 33    coordinates: [  0.947357070000000,  0.152006740000000,  0.602641440000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 34    coordinates: [  0.259915850000000,  0.500000000000000,  0.664298760000000 ]    mass: 30.973762    reduced_to: 26  - symbol: Cl # 35    coordinates: [  0.638835510000000,  0.163914090000000,  0.024883950000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 36    coordinates: [  0.361164490000000,  0.836085910000000,  0.975116050000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 37    coordinates: [  0.361164490000000,  0.163914090000000,  0.975116050000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.638835510000000,  0.836085910000000,  0.024883950000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.138835510000000,  0.663914090000000,  0.024883950000000 ]    mass: 35.453000    reduced_to: 35  - symbol: Cl # 41    coordinates: [  0.861164490000000,  0.336085910000000,  0.975116050000000 ]    mass: 35.453000    reduced_to: 36  - symbol: Cl # 42    coordinates: [  0.861164490000000,  0.663914090000000,  0.975116050000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 43    coordinates: [  0.138835510000000,  0.336085910000000,  0.024883950000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 35.453000    reduced_to: 39supercell:  lattice:  - [    14.379959430000000,     0.000000000000000,     0.021084190000000 ] # a  - [     0.000000000000000,    10.891887250000000,     0.000000000000000 ] # b  - [    -2.915390940000000,     0.000000000000000,    12.076163060000001 ] # c  points:  - symbol: Ag # 1    coordinates: [  0.500000000000000,  0.359598300000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 2    coordinates: [  0.500000000000000,  0.359598300000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 3    coordinates: [  0.209223270000000,  0.000000000000000,  0.470737980000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 4    coordinates: [  0.209223270000000,  0.000000000000000,  0.970737980000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 5    coordinates: [  0.790776730000000,  0.000000000000000,  0.029262020000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 6    coordinates: [  0.790776730000000,  0.000000000000000,  0.529262020000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 7    coordinates: [  0.500000000000000,  0.640401700000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 8    coordinates: [  0.500000000000000,  0.640401700000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 11    coordinates: [  0.000000000000000,  0.859598300000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 12    coordinates: [  0.000000000000000,  0.859598300000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 1  - symbol: Ag # 13    coordinates: [  0.709223270000000,  0.500000000000000,  0.470737980000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 14    coordinates: [  0.709223270000000,  0.500000000000000,  0.970737980000000 ]    mass: 107.868200    reduced_to: 3  - symbol: Ag # 15    coordinates: [  0.290776730000000,  0.500000000000000,  0.029262020000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 16    coordinates: [  0.290776730000000,  0.500000000000000,  0.529262020000000 ]    mass: 107.868200    reduced_to: 5  - symbol: Ag # 17    coordinates: [  0.000000000000000,  0.140401700000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 18    coordinates: [  0.000000000000000,  0.140401700000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 7  - symbol: Ag # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Ag # 20    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 9  - symbol: Hg # 21    coordinates: [  0.346133880000000,  0.171206920000000,  0.234299430000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 22    coordinates: [  0.346133880000000,  0.171206920000000,  0.734299430000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 23    coordinates: [  0.653866120000000,  0.828793080000000,  0.265700570000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 24    coordinates: [  0.653866120000000,  0.828793080000000,  0.765700570000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 25    coordinates: [  0.346133880000000,  0.828793080000000,  0.234299430000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 26    coordinates: [  0.346133880000000,  0.828793080000000,  0.734299430000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 27    coordinates: [  0.653866120000000,  0.171206920000000,  0.265700570000000 ]    mass: 200.590000    reduced_to: 27  - symbol: Hg # 28    coordinates: [  0.653866120000000,  0.171206920000000,  0.765700570000000 ]    mass: 200.590000    reduced_to: 27  - symbol: Hg # 29    coordinates: [  0.846133880000000,  0.671206920000000,  0.234299430000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 30    coordinates: [  0.846133880000000,  0.671206920000000,  0.734299430000000 ]    mass: 200.590000    reduced_to: 21  - symbol: Hg # 31    coordinates: [  0.153866120000000,  0.328793080000000,  0.265700570000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 32    coordinates: [  0.153866120000000,  0.328793080000000,  0.765700570000000 ]    mass: 200.590000    reduced_to: 23  - symbol: Hg # 33    coordinates: [  0.846133880000000,  0.328793080000000,  0.234299430000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 34    coordinates: [  0.846133880000000,  0.328793080000000,  0.734299430000000 ]    mass: 200.590000    reduced_to: 25  - symbol: Hg # 35    coordinates: [  0.153866120000000,  0.671206920000000,  0.265700570000000 ]    mass: 200.590000    reduced_to: 27  - symbol: Hg # 36    coordinates: [  0.153866120000000,  0.671206920000000,  0.765700570000000 ]    mass: 200.590000    reduced_to: 27  - symbol: P  # 37    coordinates: [  0.552642930000000,  0.347993260000000,  0.198679280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.552642930000000,  0.347993260000000,  0.698679280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 39    coordinates: [  0.447357070000000,  0.347993260000000,  0.301320720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.447357070000000,  0.347993260000000,  0.801320720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 41    coordinates: [  0.142318640000000,  0.000000000000000,  0.277896605000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 42    coordinates: [  0.142318640000000,  0.000000000000000,  0.777896605000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 43    coordinates: [  0.552642930000000,  0.652006740000000,  0.198679280000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 44    coordinates: [  0.552642930000000,  0.652006740000000,  0.698679280000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 45    coordinates: [  0.240084150000000,  0.000000000000000,  0.167850620000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 46    coordinates: [  0.240084150000000,  0.000000000000000,  0.667850620000000 ]    mass: 30.973762    reduced_to: 45  - symbol: P  # 47    coordinates: [  0.857681360000000,  0.000000000000000,  0.222103395000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 48    coordinates: [  0.857681360000000,  0.000000000000000,  0.722103395000000 ]    mass: 30.973762    reduced_to: 47  - symbol: P  # 49    coordinates: [  0.447357070000000,  0.652006740000000,  0.301320720000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 50    coordinates: [  0.447357070000000,  0.652006740000000,  0.801320720000000 ]    mass: 30.973762    reduced_to: 49  - symbol: P  # 51    coordinates: [  0.759915850000000,  0.000000000000000,  0.332149380000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 52    coordinates: [  0.759915850000000,  0.000000000000000,  0.832149380000000 ]    mass: 30.973762    reduced_to: 51  - symbol: P  # 53    coordinates: [  0.052642930000000,  0.847993260000000,  0.198679280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 54    coordinates: [  0.052642930000000,  0.847993260000000,  0.698679280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 55    coordinates: [  0.947357070000000,  0.847993260000000,  0.301320720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 56    coordinates: [  0.947357070000000,  0.847993260000000,  0.801320720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 57    coordinates: [  0.642318640000000,  0.500000000000000,  0.277896605000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 58    coordinates: [  0.642318640000000,  0.500000000000000,  0.777896605000000 ]    mass: 30.973762    reduced_to: 41  - symbol: P  # 59    coordinates: [  0.052642930000000,  0.152006740000000,  0.198679280000000 ]    mass: 30.973762    reduced_to: 43  - symbol: P  # 60    coordinates: [  0.052642930000000,  0.152006740000000,  0.698679280000000 ]    mass: 30.973762    reduced_to: 43  - 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