# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/73ac5afc-fbda-4f56-9748-bcac7c84d87e/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 CsK4GaO4 / Pbca (61) / materials id 14429](https://mdr.nims.go.jp/datasets/65c584f5-0e5b-49e3-aac1-696a73df57e3)

## 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: "Pbca"  number: 61  Hall_symbol: "-P 2ac 2ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.698284240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.921905540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538040830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.275003170000000,  0.797368750000000,  0.883141960000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.775003170000000,  0.702631250000000,  0.116858040000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.224996830000000,  0.202631250000000,  0.383141960000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.724996830000000,  0.297368750000000,  0.616858040000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.724996830000000,  0.202631250000000,  0.116858040000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.224996830000000,  0.297368750000000,  0.883141960000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.775003170000000,  0.797368750000000,  0.616858040000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.275003170000000,  0.702631250000000,  0.383141960000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.312171120000000,  0.555717540000000,  0.394426760000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.812171120000000,  0.944282460000000,  0.605573240000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.812171120000000,  0.555717540000000,  0.105573240000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.312171120000000,  0.944282460000000,  0.894426760000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.687828880000000,  0.444282460000000,  0.605573240000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.187828880000000,  0.055717540000000,  0.394426760000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.087747480000000,  0.379665280000000,  0.539836860000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.587747480000000,  0.120334720000000,  0.460163140000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.412252520000000,  0.620334720000000,  0.039836860000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.912252520000000,  0.879665280000000,  0.960163140000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.912252520000000,  0.620334720000000,  0.460163140000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.412252520000000,  0.879665280000000,  0.539836860000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.187828880000000,  0.444282460000000,  0.894426760000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.587747480000000,  0.379665280000000,  0.960163140000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.087747480000000,  0.120334720000000,  0.039836860000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.725760260000000,  0.365253660000000,  0.376711050000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.225760260000000,  0.134746340000000,  0.623288950000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.774239740000000,  0.634746340000000,  0.876711050000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.274239740000000,  0.865253660000000,  0.123288950000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.274239740000000,  0.634746340000000,  0.623288950000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.774239740000000,  0.865253660000000,  0.376711050000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.225760260000000,  0.365253660000000,  0.123288950000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.725760260000000,  0.134746340000000,  0.876711050000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.687828880000000,  0.055717540000000,  0.105573240000000 ]    mass: 15.999400  - symbol: K  # 33    coordinates: [  0.593411580000000,  0.252654100000000,  0.919450350000000 ]    mass: 39.098300  - symbol: K  # 34    coordinates: [  0.093411580000000,  0.247345900000000,  0.080549650000000 ]    mass: 39.098300  - symbol: K  # 35    coordinates: [  0.906588420000000,  0.747345900000000,  0.419450350000000 ]    mass: 39.098300  - symbol: K  # 36    coordinates: [  0.406588420000000,  0.752654100000000,  0.580549650000000 ]    mass: 39.098300  - symbol: K  # 37    coordinates: [  0.406588420000000,  0.747345900000000,  0.080549650000000 ]    mass: 39.098300  - symbol: K  # 38    coordinates: [  0.906588420000000,  0.752654100000000,  0.919450350000000 ]    mass: 39.098300  - symbol: K  # 39    coordinates: [  0.093411580000000,  0.252654100000000,  0.580549650000000 ]    mass: 39.098300  - symbol: K  # 40    coordinates: [  0.593411580000000,  0.247345900000000,  0.419450350000000 ]    mass: 39.098300  - symbol: K  # 41    coordinates: [  0.407913360000000,  0.066879540000000,  0.940233140000000 ]    mass: 39.098300  - symbol: K  # 42    coordinates: [  0.592086640000000,  0.566879540000000,  0.559766860000000 ]    mass: 39.098300  - symbol: K  # 43    coordinates: [  0.092086640000000,  0.933120460000000,  0.440233140000000 ]    mass: 39.098300  - symbol: K  # 44    coordinates: [  0.092086640000000,  0.566879540000000,  0.940233140000000 ]    mass: 39.098300  - symbol: K  # 45    coordinates: [  0.592086640000000,  0.933120460000000,  0.059766860000000 ]    mass: 39.098300  - symbol: K  # 46    coordinates: [  0.407913360000000,  0.433120460000000,  0.440233140000000 ]    mass: 39.098300  - symbol: K  # 47    coordinates: [  0.907913360000000,  0.066879540000000,  0.559766860000000 ]    mass: 39.098300  - symbol: K  # 48    coordinates: [  0.093298980000000,  0.322395670000000,  0.327114450000000 ]    mass: 39.098300  - symbol: K  # 49    coordinates: [  0.593298980000000,  0.177604330000000,  0.672885550000000 ]    mass: 39.098300  - symbol: K  # 50    coordinates: [  0.406701020000000,  0.677604330000000,  0.827114450000000 ]    mass: 39.098300  - symbol: K  # 51    coordinates: [  0.906701020000000,  0.677604330000000,  0.672885550000000 ]    mass: 39.098300  - symbol: K  # 52    coordinates: [  0.406701020000000,  0.822395670000000,  0.327114450000000 ]    mass: 39.098300  - symbol: K  # 53    coordinates: [  0.593298980000000,  0.322395670000000,  0.172885550000000 ]    mass: 39.098300  - symbol: K  # 54    coordinates: [  0.093298980000000,  0.177604330000000,  0.827114450000000 ]    mass: 39.098300  - symbol: K  # 55    coordinates: [  0.410321890000000,  0.362197820000000,  0.703196170000000 ]    mass: 39.098300  - symbol: K  # 56    coordinates: [  0.910321890000000,  0.137802180000000,  0.296803830000000 ]    mass: 39.098300  - symbol: K  # 57    coordinates: [  0.089678110000000,  0.637802180000000,  0.203196170000000 ]    mass: 39.098300  - symbol: K  # 58    coordinates: [  0.589678110000000,  0.862197820000000,  0.796803830000000 ]    mass: 39.098300  - symbol: K  # 59    coordinates: [  0.589678110000000,  0.637802180000000,  0.296803830000000 ]    mass: 39.098300  - symbol: K  # 60    coordinates: [  0.089678110000000,  0.862197820000000,  0.703196170000000 ]    mass: 39.098300  - symbol: K  # 61    coordinates: [  0.910321890000000,  0.362197820000000,  0.796803830000000 ]    mass: 39.098300  - symbol: K  # 62    coordinates: [  0.410321890000000,  0.137802180000000,  0.203196170000000 ]    mass: 39.098300  - symbol: K  # 63    coordinates: [  0.907913360000000,  0.433120460000000,  0.059766860000000 ]    mass: 39.098300  - symbol: K  # 64    coordinates: [  0.906701020000000,  0.822395670000000,  0.172885550000000 ]    mass: 39.098300  - symbol: Ga # 65    coordinates: [  0.805950680000000,  0.372067500000000,  0.533994700000000 ]    mass: 69.723000  - symbol: Ga # 66    coordinates: [  0.305950680000000,  0.127932500000000,  0.466005300000000 ]    mass: 69.723000  - symbol: Ga # 67    coordinates: [  0.694049320000000,  0.627932500000000,  0.033994700000000 ]    mass: 69.723000  - symbol: Ga # 68    coordinates: [  0.194049320000000,  0.872067500000000,  0.966005300000000 ]    mass: 69.723000  - symbol: Ga # 69    coordinates: [  0.194049320000000,  0.627932500000000,  0.466005300000000 ]    mass: 69.723000  - symbol: Ga # 70    coordinates: [  0.694049320000000,  0.872067500000000,  0.533994700000000 ]    mass: 69.723000  - symbol: Ga # 71    coordinates: [  0.305950680000000,  0.372067500000000,  0.966005300000000 ]    mass: 69.723000  - symbol: Ga # 72    coordinates: [  0.805950680000000,  0.127932500000000,  0.033994700000000 ]    mass: 69.723000  - symbol: Cs # 73    coordinates: [  0.421922500000000,  0.497660590000000,  0.153997440000000 ]    mass: 132.905452  - symbol: Cs # 74    coordinates: [  0.921922500000000,  0.002339410000000,  0.846002560000000 ]    mass: 132.905452  - symbol: Cs # 75    coordinates: [  0.078077500000000,  0.502339410000000,  0.653997440000000 ]    mass: 132.905452  - symbol: Cs # 76    coordinates: [  0.578077500000000,  0.997660590000000,  0.346002560000000 ]    mass: 132.905452  - symbol: Cs # 77    coordinates: [  0.578077500000000,  0.502339410000000,  0.846002560000000 ]    mass: 132.905452  - symbol: Cs # 78    coordinates: [  0.078077500000000,  0.997660590000000,  0.153997440000000 ]    mass: 132.905452  - symbol: Cs # 79    coordinates: [  0.921922500000000,  0.497660590000000,  0.346002560000000 ]    mass: 132.905452  - symbol: Cs # 80    coordinates: [  0.421922500000000,  0.002339410000000,  0.653997440000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [     0.149291962563834,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.047796793561090,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.086669826769888 ] # c*unit_cell:  lattice:  - [     6.698284240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.921905540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538040830000000 ] # c  points:  - 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symbol: K  # 33    coordinates: [  0.593411580000000,  0.252654100000000,  0.919450350000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.093411580000000,  0.247345900000000,  0.080549650000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.906588420000000,  0.747345900000000,  0.419450350000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.406588420000000,  0.752654100000000,  0.580549650000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.406588420000000,  0.747345900000000,  0.080549650000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.906588420000000,  0.752654100000000,  0.919450350000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.093411580000000,  0.252654100000000,  0.580549650000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.593411580000000,  0.247345900000000,  0.419450350000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.407913360000000,  0.066879540000000,  0.940233140000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.592086640000000,  0.566879540000000,  0.559766860000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.092086640000000,  0.933120460000000,  0.440233140000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.092086640000000,  0.566879540000000,  0.940233140000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.592086640000000,  0.933120460000000,  0.059766860000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.407913360000000,  0.433120460000000,  0.440233140000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.907913360000000,  0.066879540000000,  0.559766860000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 48    coordinates: [  0.093298980000000,  0.322395670000000,  0.327114450000000 ]    mass: 39.098300    reduced_to: 48  - symbol: K  # 49    coordinates: [  0.593298980000000,  0.177604330000000,  0.672885550000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.406701020000000,  0.677604330000000,  0.827114450000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.906701020000000,  0.677604330000000,  0.672885550000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 52    coordinates: [  0.406701020000000,  0.822395670000000,  0.327114450000000 ]    mass: 39.098300    reduced_to: 52  - symbol: K  # 53    coordinates: [  0.593298980000000,  0.322395670000000,  0.172885550000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.093298980000000,  0.177604330000000,  0.827114450000000 ]    mass: 39.098300    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.410321890000000,  0.362197820000000,  0.703196170000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.910321890000000,  0.137802180000000,  0.296803830000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.089678110000000,  0.637802180000000,  0.203196170000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.589678110000000,  0.862197820000000,  0.796803830000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.589678110000000,  0.637802180000000,  0.296803830000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.089678110000000,  0.862197820000000,  0.703196170000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.910321890000000,  0.362197820000000,  0.796803830000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.410321890000000,  0.137802180000000,  0.203196170000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.907913360000000,  0.433120460000000,  0.059766860000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.906701020000000,  0.822395670000000,  0.172885550000000 ]    mass: 39.098300    reduced_to: 64  - symbol: Ga # 65    coordinates: [  0.805950680000000,  0.372067500000000,  0.533994700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 66    coordinates: [  0.305950680000000,  0.127932500000000,  0.466005300000000 ]    mass: 69.723000    reduced_to: 66  - symbol: Ga # 67    coordinates: [  0.694049320000000,  0.627932500000000,  0.033994700000000 ]    mass: 69.723000    reduced_to: 67  - symbol: Ga # 68    coordinates: [  0.194049320000000,  0.872067500000000,  0.966005300000000 ]    mass: 69.723000    reduced_to: 68  - symbol: Ga # 69    coordinates: [  0.194049320000000,  0.627932500000000,  0.466005300000000 ]    mass: 69.723000    reduced_to: 69  - symbol: Ga # 70    coordinates: [  0.694049320000000,  0.872067500000000,  0.533994700000000 ]    mass: 69.723000    reduced_to: 70  - symbol: Ga # 71    coordinates: [  0.305950680000000,  0.372067500000000,  0.966005300000000 ]    mass: 69.723000    reduced_to: 71  - symbol: Ga # 72    coordinates: [  0.805950680000000,  0.127932500000000,  0.033994700000000 ]    mass: 69.723000    reduced_to: 72  - symbol: Cs # 73    coordinates: [  0.421922500000000,  0.497660590000000,  0.153997440000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 74    coordinates: [  0.921922500000000,  0.002339410000000,  0.846002560000000 ]    mass: 132.905452    reduced_to: 74  - symbol: Cs # 75    coordinates: [  0.078077500000000,  0.502339410000000,  0.653997440000000 ]    mass: 132.905452    reduced_to: 75  - symbol: Cs # 76    coordinates: [  0.578077500000000,  0.997660590000000,  0.346002560000000 ]    mass: 132.905452    reduced_to: 76  - symbol: Cs # 77    coordinates: [  0.578077500000000,  0.502339410000000,  0.846002560000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 78    coordinates: [  0.078077500000000,  0.997660590000000,  0.153997440000000 ]    mass: 132.905452    reduced_to: 78  - symbol: Cs # 79    coordinates: [  0.921922500000000,  0.497660590000000,  0.346002560000000 ]    mass: 132.905452    reduced_to: 79  - symbol: Cs # 80    coordinates: [  0.421922500000000,  0.002339410000000,  0.653997440000000 ]    mass: 132.905452    reduced_to: 80supercell:  lattice:  - [     6.698284240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    20.921905540000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.538040830000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.275003170000000,  0.797368750000000,  0.883141960000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.775003170000000,  0.702631250000000,  0.116858040000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.224996830000000,  0.202631250000000,  0.383141960000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.724996830000000,  0.297368750000000,  0.616858040000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.724996830000000,  0.202631250000000,  0.116858040000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.224996830000000,  0.297368750000000,  0.883141960000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.775003170000000,  0.797368750000000,  0.616858040000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.275003170000000,  0.702631250000000,  0.383141960000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.312171120000000,  0.555717540000000,  0.394426760000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.812171120000000,  0.944282460000000,  0.605573240000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.812171120000000,  0.555717540000000,  0.105573240000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.312171120000000,  0.944282460000000,  0.894426760000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.687828880000000,  0.444282460000000,  0.605573240000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.187828880000000,  0.055717540000000,  0.394426760000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.087747480000000,  0.379665280000000,  0.539836860000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.587747480000000,  0.120334720000000,  0.460163140000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.412252520000000,  0.620334720000000,  0.039836860000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.912252520000000,  0.879665280000000,  0.960163140000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.912252520000000,  0.620334720000000,  0.460163140000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.412252520000000,  0.879665280000000,  0.539836860000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.187828880000000,  0.444282460000000,  0.894426760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.587747480000000,  0.379665280000000,  0.960163140000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.087747480000000,  0.120334720000000,  0.039836860000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.725760260000000,  0.365253660000000,  0.376711050000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.225760260000000,  0.134746340000000,  0.623288950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.774239740000000,  0.634746340000000,  0.876711050000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.274239740000000,  0.865253660000000,  0.123288950000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.274239740000000,  0.634746340000000,  0.623288950000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.774239740000000,  0.865253660000000,  0.376711050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.225760260000000,  0.365253660000000,  0.123288950000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.725760260000000,  0.134746340000000,  0.876711050000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.687828880000000,  0.055717540000000,  0.105573240000000 ]    mass: 15.999400    reduced_to: 32  - symbol: K  # 33    coordinates: [  0.593411580000000,  0.252654100000000,  0.919450350000000 ]    mass: 39.098300    reduced_to: 33  - symbol: K  # 34    coordinates: [  0.093411580000000,  0.247345900000000,  0.080549650000000 ]    mass: 39.098300    reduced_to: 34  - symbol: K  # 35    coordinates: [  0.906588420000000,  0.747345900000000,  0.419450350000000 ]    mass: 39.098300    reduced_to: 35  - symbol: K  # 36    coordinates: [  0.406588420000000,  0.752654100000000,  0.580549650000000 ]    mass: 39.098300    reduced_to: 36  - symbol: K  # 37    coordinates: [  0.406588420000000,  0.747345900000000,  0.080549650000000 ]    mass: 39.098300    reduced_to: 37  - symbol: K  # 38    coordinates: [  0.906588420000000,  0.752654100000000,  0.919450350000000 ]    mass: 39.098300    reduced_to: 38  - symbol: K  # 39    coordinates: [  0.093411580000000,  0.252654100000000,  0.580549650000000 ]    mass: 39.098300    reduced_to: 39  - symbol: K  # 40    coordinates: [  0.593411580000000,  0.247345900000000,  0.419450350000000 ]    mass: 39.098300    reduced_to: 40  - symbol: K  # 41    coordinates: [  0.407913360000000,  0.066879540000000,  0.940233140000000 ]    mass: 39.098300    reduced_to: 41  - symbol: K  # 42    coordinates: [  0.592086640000000,  0.566879540000000,  0.559766860000000 ]    mass: 39.098300    reduced_to: 42  - symbol: K  # 43    coordinates: [  0.092086640000000,  0.933120460000000,  0.440233140000000 ]    mass: 39.098300    reduced_to: 43  - symbol: K  # 44    coordinates: [  0.092086640000000,  0.566879540000000,  0.940233140000000 ]    mass: 39.098300    reduced_to: 44  - symbol: K  # 45    coordinates: [  0.592086640000000,  0.933120460000000,  0.059766860000000 ]    mass: 39.098300    reduced_to: 45  - symbol: K  # 46    coordinates: [  0.407913360000000,  0.433120460000000,  0.440233140000000 ]    mass: 39.098300    reduced_to: 46  - symbol: K  # 47    coordinates: [  0.907913360000000,  0.066879540000000,  0.559766860000000 ]    mass: 39.098300    reduced_to: 47  - symbol: K  # 48    coordinates: [  0.093298980000000,  0.322395670000000,  0.327114450000000 ]    mass: 39.098300    reduced_to: 48  - symbol: K  # 49    coordinates: [  0.593298980000000,  0.177604330000000,  0.672885550000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.406701020000000,  0.677604330000000,  0.827114450000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.906701020000000,  0.677604330000000,  0.672885550000000 ]    mass: 39.098300    reduced_to: 51  - symbol: K  # 52    coordinates: [  0.406701020000000,  0.822395670000000,  0.327114450000000 ]    mass: 39.098300    reduced_to: 52  - symbol: K  # 53    coordinates: [  0.593298980000000,  0.322395670000000,  0.172885550000000 ]    mass: 39.098300    reduced_to: 53  - symbol: K  # 54    coordinates: [  0.093298980000000,  0.177604330000000,  0.827114450000000 ]    mass: 39.098300    reduced_to: 54  - symbol: K  # 55    coordinates: [  0.410321890000000,  0.362197820000000,  0.703196170000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.910321890000000,  0.137802180000000,  0.296803830000000 ]    mass: 39.098300    reduced_to: 56  - symbol: K  # 57    coordinates: [  0.089678110000000,  0.637802180000000,  0.203196170000000 ]    mass: 39.098300    reduced_to: 57  - symbol: K  # 58    coordinates: [  0.589678110000000,  0.862197820000000,  0.796803830000000 ]    mass: 39.098300    reduced_to: 58  - symbol: K  # 59    coordinates: [  0.589678110000000,  0.637802180000000,  0.296803830000000 ]    mass: 39.098300    reduced_to: 59  - symbol: K  # 60    coordinates: [  0.089678110000000,  0.862197820000000,  0.703196170000000 ]    mass: 39.098300    reduced_to: 60  - symbol: K  # 61    coordinates: [  0.910321890000000,  0.362197820000000,  0.796803830000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.410321890000000,  0.137802180000000,  0.203196170000000 ]    mass: 39.098300    reduced_to: 62  - symbol: K  # 63    coordinates: [  0.907913360000000,  0.433120460000000,  0.059766860000000 ]    mass: 39.098300    reduced_to: 63  - symbol: K  # 64    coordinates: [  0.906701020000000,  0.822395670000000,  0.172885550000000 ]    mass: 39.098300    reduced_to: 64  - symbol: Ga # 65    coordinates: [  0.805950680000000,  0.372067500000000,  0.533994700000000 ]    mass: 69.723000    reduced_to: 65  - symbol: Ga # 66    coordinates: [  0.305950680000000,  0.127932500000000,  0.466005300000000 ]    mass: 69.723000    reduced_to: 66  - symbol: Ga # 67    coordinates: [  0.694049320000000,  0.627932500000000,  0.033994700000000 ]    mass: 69.723000    reduced_to: 67  - symbol: Ga # 68    coordinates: [  0.194049320000000,  0.872067500000000,  0.966005300000000 ]    mass: 69.723000    reduced_to: 68  - symbol: Ga # 69    coordinates: [  0.194049320000000,  0.627932500000000,  0.466005300000000 ]    mass: 69.723000    reduced_to: 69  - symbol: Ga # 70    coordinates: [  0.694049320000000,  0.872067500000000,  0.533994700000000 ]    mass: 69.723000    reduced_to: 70  - symbol: Ga # 71    coordinates: [  0.305950680000000,  0.372067500000000,  0.966005300000000 ]    mass: 69.723000    reduced_to: 71  - symbol: Ga # 72    coordinates: [  0.805950680000000,  0.127932500000000,  0.033994700000000 ]    mass: 69.723000    reduced_to: 72  - symbol: Cs # 73    coordinates: [  0.421922500000000,  0.497660590000000,  0.153997440000000 ]    mass: 132.905452    reduced_to: 73  - symbol: Cs # 74    coordinates: [  0.921922500000000,  0.002339410000000,  0.846002560000000 ]    mass: 132.905452    reduced_to: 74  - symbol: Cs # 75    coordinates: [  0.078077500000000,  0.502339410000000,  0.653997440000000 ]    mass: 132.905452    reduced_to: 75  - symbol: Cs # 76    coordinates: [  0.578077500000000,  0.997660590000000,  0.346002560000000 ]    mass: 132.905452    reduced_to: 76  - symbol: Cs # 77    coordinates: [  0.578077500000000,  0.502339410000000,  0.846002560000000 ]    mass: 132.905452    reduced_to: 77  - symbol: Cs # 78    coordinates: [  0.078077500000000,  0.997660590000000,  0.153997440000000 ]    mass: 132.905452    reduced_to: 78  - symbol: Cs # 79    coordinates: [  0.921922500000000,  0.497660590000000,  0.346002560000000 ]    mass: 132.905452    reduced_to: 79  - symbol: Cs # 80    coordinates: [  0.421922500000000,  0.002339410000000,  0.653997440000000 ]    mass: 132.905452    reduced_to: 80displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0486192500000000,  0.0189691900000000,  0.0117949000000000 ]  - [   0.0021806500000000,  0.0011607500000000, -0.0007613100000000 ]  - [  -0.0001922500000000,  0.0001535100000000, -0.0006404500000000 ]  - [  -0.0002093000000000, -0.0004507400000000,  0.0006488800000000 ]  - [  -0.0001732800000000,  0.0000410500000000,  0.0005619300000000 ]  - [  -0.0002111600000000, -0.0004834000000000, -0.0006344900000000 ]  - [   0.0025560600000000, -0.0003604400000000, -0.0000146500000000 ]  - [  -0.0000356500000000,  0.0001775400000000, -0.0006739900000000 ]  - [  -0.0001110800000000, -0.0003528300000000, -0.0005493600000000 ]  - 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