# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ddabbfd4-4283-48ad-9cd0-0e2cb41eeeb0/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 BaH2Cl2O7 / C2/c (15) / materials id 24421](https://mdr.nims.go.jp/datasets/96ebb965-41ea-4fcc-a64b-422f09cc180c)

## 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:  - [     6.266794650000000,    -3.927048240000000,    -0.001788595000000 ] # a  - [     6.266794650000000,     3.927048240000000,    -0.001788595000000 ] # b  - [    -5.900569150000000,     0.000000000000000,     6.617488780000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.773065650000000,  0.313977690000000,  0.369057970000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.686022310000000,  0.226934350000000,  0.130942030000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.226934350000000,  0.686022310000000,  0.630942030000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.313977690000000,  0.773065650000000,  0.869057970000000 ]    mass: 1.007940  - symbol: O  # 5    coordinates: [  0.802303270000000,  0.197696730000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.197696730000000,  0.802303270000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.597901510000000,  0.781288790000000,  0.526676910000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.218711210000000,  0.402098490000000,  0.973323090000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.402098490000000,  0.218711210000000,  0.473323090000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.781288790000000,  0.597901510000000,  0.026676910000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.755444980000000,  0.469983740000000,  0.610167510000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.530016260000000,  0.244555020000000,  0.889832490000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.244555020000000,  0.530016260000000,  0.389832490000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.469983740000000,  0.755444980000000,  0.110167510000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.866607890000000,  0.827218350000000,  0.861298150000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.172781650000000,  0.133392110000000,  0.638701850000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.133392110000000,  0.172781650000000,  0.138701850000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.827218350000000,  0.866607890000000,  0.361298150000000 ]    mass: 15.999400  - symbol: Cl # 19    coordinates: [  0.715890500000000,  0.670431780000000,  0.188519900000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.329568220000000,  0.284109500000000,  0.311480100000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.284109500000000,  0.329568220000000,  0.811480100000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.670431780000000,  0.715890500000000,  0.688519900000000 ]    mass: 35.453000  - symbol: Ba # 23    coordinates: [  0.141601790000000,  0.858398210000000,  0.250000000000000 ]    mass: 137.327000  - symbol: Ba # 24    coordinates: [  0.858398210000000,  0.141601790000000,  0.750000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [     0.079805914235583,    -0.127322092687102,     0.071159971883780 ] # a*  - [     0.079805914235583,     0.127322092687102,     0.071159971883780 ] # b*  - [     0.000043140370590,     0.000000000000000,     0.151153192093485 ] # c*unit_cell:  lattice:  - [    12.533589299999999,     0.000000000000000,    -0.003577190000000 ] # a  - [     0.000000000000000,     7.854096480000000,     0.000000000000000 ] # b  - [    -5.900569150000000,     0.000000000000000,     6.617488780000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.543521670000000,  0.770456020000000,  0.369057970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.956478330000000,  0.270456020000000,  0.130942030000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.456478330000000,  0.229543980000000,  0.630942030000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.043521670000000,  0.729543980000000,  0.869057970000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.043521670000000,  0.270456020000000,  0.369057970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 6    coordinates: [  0.456478330000000,  0.770456020000000,  0.130942030000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 7    coordinates: [  0.956478330000000,  0.729543980000000,  0.630942030000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 8    coordinates: [  0.543521670000000,  0.229543980000000,  0.869057970000000 ]    mass: 1.007940    reduced_to: 4  - symbol: O  # 9    coordinates: [  0.500000000000000,  0.697696730000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.302303270000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.189595150000000,  0.591693640000000,  0.526676910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.810404850000000,  0.591693640000000,  0.973323090000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.810404850000000,  0.408306360000000,  0.473323090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.189595150000000,  0.408306360000000,  0.026676910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.612714360000000,  0.857269380000000,  0.610167510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.387285640000000,  0.857269380000000,  0.889832490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.387285640000000,  0.142730620000000,  0.389832490000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.612714360000000,  0.142730620000000,  0.110167510000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.846913120000000,  0.980305230000000,  0.861298150000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.653086880000000,  0.480305230000000,  0.638701850000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.153086880000000,  0.019694770000000,  0.138701850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.346913120000000,  0.519694770000000,  0.361298150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.197696730000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.802303270000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 25    coordinates: [  0.689595150000000,  0.091693640000000,  0.526676910000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 26    coordinates: [  0.310404850000000,  0.091693640000000,  0.973323090000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 27    coordinates: [  0.310404850000000,  0.908306360000000,  0.473323090000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 28    coordinates: [  0.689595150000000,  0.908306360000000,  0.026676910000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 29    coordinates: [  0.112714360000000,  0.357269380000000,  0.610167510000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 30    coordinates: [  0.887285640000000,  0.357269380000000,  0.889832490000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 31    coordinates: [  0.887285640000000,  0.642730620000000,  0.389832490000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 32    coordinates: [  0.112714360000000,  0.642730620000000,  0.110167510000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 33    coordinates: [  0.346913120000000,  0.480305230000000,  0.861298150000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 34    coordinates: [  0.153086880000000,  0.980305230000000,  0.638701850000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 35    coordinates: [  0.653086880000000,  0.519694770000000,  0.138701850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 36    coordinates: [  0.846913120000000,  0.019694770000000,  0.361298150000000 ]    mass: 15.999400    reduced_to: 22  - symbol: Cl # 37    coordinates: [  0.193161140000000,  0.477270640000000,  0.188519900000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 38    coordinates: [  0.806838860000000,  0.477270640000000,  0.311480100000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 39    coordinates: [  0.806838860000000,  0.522729360000000,  0.811480100000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 40    coordinates: [  0.193161140000000,  0.522729360000000,  0.688519900000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Cl # 41    coordinates: [  0.693161140000000,  0.977270640000000,  0.188519900000000 ]    mass: 35.453000    reduced_to: 37  - symbol: Cl # 42    coordinates: [  0.306838860000000,  0.977270640000000,  0.311480100000000 ]    mass: 35.453000    reduced_to: 38  - symbol: Cl # 43    coordinates: [  0.306838860000000,  0.022729360000000,  0.811480100000000 ]    mass: 35.453000    reduced_to: 39  - symbol: Cl # 44    coordinates: [  0.693161140000000,  0.022729360000000,  0.688519900000000 ]    mass: 35.453000    reduced_to: 40  - symbol: Ba # 45    coordinates: [  0.500000000000000,  0.358398210000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 46    coordinates: [  0.500000000000000,  0.641601790000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 46  - symbol: Ba # 47    coordinates: [  0.000000000000000,  0.858398210000000,  0.250000000000000 ]    mass: 137.327000    reduced_to: 45  - symbol: Ba # 48    coordinates: [  0.000000000000000,  0.141601790000000,  0.750000000000000 ]    mass: 137.327000    reduced_to: 46supercell:  lattice:  - [    12.533589299999999,     0.000000000000000,    -0.003577190000000 ] # a  - [     0.000000000000000,    15.708192960000000,     0.000000000000000 ] # b  - [    -5.900569150000000,     0.000000000000000,     6.617488780000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.543521670000000,  0.385228010000000,  0.369057970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.543521670000000,  0.885228010000000,  0.369057970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 3    coordinates: [  0.956478330000000,  0.135228010000000,  0.130942030000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.956478330000000,  0.635228010000000,  0.130942030000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 5    coordinates: [  0.456478330000000,  0.114771990000000,  0.630942030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.456478330000000,  0.614771990000000,  0.630942030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 7    coordinates: [  0.043521670000000,  0.364771990000000,  0.869057970000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.043521670000000,  0.864771990000000,  0.869057970000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 9    coordinates: [  0.043521670000000,  0.135228010000000,  0.369057970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 10    coordinates: [  0.043521670000000,  0.635228010000000,  0.369057970000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 11    coordinates: [  0.456478330000000,  0.385228010000000,  0.130942030000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 12    coordinates: [  0.456478330000000,  0.885228010000000,  0.130942030000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 13    coordinates: [  0.956478330000000,  0.364771990000000,  0.630942030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 14    coordinates: [  0.956478330000000,  0.864771990000000,  0.630942030000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 15    coordinates: [  0.543521670000000,  0.114771990000000,  0.869057970000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 16    coordinates: [  0.543521670000000,  0.614771990000000,  0.869057970000000 ]    mass: 1.007940    reduced_to: 7  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.348848365000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.848848365000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.500000000000000,  0.151151635000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.500000000000000,  0.651151635000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.189595150000000,  0.295846820000000,  0.526676910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.189595150000000,  0.795846820000000,  0.526676910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.810404850000000,  0.295846820000000,  0.973323090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.810404850000000,  0.795846820000000,  0.973323090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.810404850000000,  0.204153180000000,  0.473323090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.810404850000000,  0.704153180000000,  0.473323090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.189595150000000,  0.204153180000000,  0.026676910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.189595150000000,  0.704153180000000,  0.026676910000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.612714360000000,  0.428634690000000,  0.610167510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.612714360000000,  0.928634690000000,  0.610167510000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.387285640000000,  0.428634690000000,  0.889832490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.387285640000000,  0.928634690000000,  0.889832490000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.387285640000000,  0.071365310000000,  0.389832490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.387285640000000,  0.571365310000000,  0.389832490000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.612714360000000,  0.071365310000000,  0.110167510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.612714360000000,  0.571365310000000,  0.110167510000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.846913120000000,  0.490152615000000,  0.861298150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.846913120000000,  0.990152615000000,  0.861298150000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.653086880000000,  0.240152615000000,  0.638701850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.653086880000000,  0.740152615000000,  0.638701850000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.153086880000000,  0.009847385000000,  0.138701850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.153086880000000,  0.509847385000000,  0.138701850000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.346913120000000,  0.259847385000000,  0.361298150000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.346913120000000,  0.759847385000000,  0.361298150000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.000000000000000,  0.098848365000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 46    coordinates: [  0.000000000000000,  0.598848365000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.401151635000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 48    coordinates: [  0.000000000000000,  0.901151635000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 49    coordinates: [  0.689595150000000,  0.045846820000000,  0.526676910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 50    coordinates: [  0.689595150000000,  0.545846820000000,  0.526676910000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 51    coordinates: [  0.310404850000000,  0.045846820000000,  0.973323090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 52    coordinates: [  0.310404850000000,  0.545846820000000,  0.973323090000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 53    coordinates: [  0.310404850000000,  0.454153180000000,  0.473323090000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 54    coordinates: [  0.310404850000000,  0.954153180000000,  0.473323090000000 ]    mass: 15.999400    reduced_to: 25  - 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