# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4dabf798-30d4-4ef2-8bff-f1fd878ab76d/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 Cs(BH)6 / Fm-3 (202) / materials id 24136](https://mdr.nims.go.jp/datasets/e532c423-010b-4126-a3ab-9b41d4ce04c5)

## 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: "Fm-3"  number: 202  Hall_symbol: "-F 2 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     5.519425845000000,     5.519425845000000 ] # a  - [     5.519425845000000,     0.000000000000000,     5.519425845000000 ] # b  - [     5.519425845000000,     5.519425845000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.860863750000000,  0.413451930000000,  0.586548070000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.586548070000000,  0.139136250000000,  0.860863750000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.586548070000000,  0.860863750000000,  0.413451930000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.413451930000000,  0.586548070000000,  0.860863750000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.413451930000000,  0.139136250000000,  0.586548070000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.139136250000000,  0.413451930000000,  0.860863750000000 ]    mass: 1.007940  - symbol: H  # 7    coordinates: [  0.860863750000000,  0.139136250000000,  0.413451930000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.586548070000000,  0.413451930000000,  0.139136250000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.860863750000000,  0.586548070000000,  0.139136250000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.413451930000000,  0.860863750000000,  0.139136250000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.139136250000000,  0.586548070000000,  0.413451930000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.139136250000000,  0.860863750000000,  0.586548070000000 ]    mass: 1.007940  - symbol: B  # 13    coordinates: [  0.549827390000000,  0.289758350000000,  0.710241650000000 ]    mass: 10.811000  - symbol: B  # 14    coordinates: [  0.710241650000000,  0.450172610000000,  0.549827390000000 ]    mass: 10.811000  - symbol: B  # 15    coordinates: [  0.549827390000000,  0.710241650000000,  0.450172610000000 ]    mass: 10.811000  - symbol: B  # 16    coordinates: [  0.450172610000000,  0.549827390000000,  0.710241650000000 ]    mass: 10.811000  - symbol: B  # 17    coordinates: [  0.450172610000000,  0.289758350000000,  0.549827390000000 ]    mass: 10.811000  - symbol: B  # 18    coordinates: [  0.289758350000000,  0.450172610000000,  0.710241650000000 ]    mass: 10.811000  - symbol: B  # 19    coordinates: [  0.710241650000000,  0.289758350000000,  0.450172610000000 ]    mass: 10.811000  - symbol: B  # 20    coordinates: [  0.549827390000000,  0.450172610000000,  0.289758350000000 ]    mass: 10.811000  - symbol: B  # 21    coordinates: [  0.710241650000000,  0.549827390000000,  0.289758350000000 ]    mass: 10.811000  - symbol: B  # 22    coordinates: [  0.450172610000000,  0.710241650000000,  0.289758350000000 ]    mass: 10.811000  - symbol: B  # 23    coordinates: [  0.289758350000000,  0.549827390000000,  0.450172610000000 ]    mass: 10.811000  - symbol: B  # 24    coordinates: [  0.289758350000000,  0.710241650000000,  0.549827390000000 ]    mass: 10.811000  - symbol: Cs # 25    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 26    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452  reciprocal_lattice: # without 2pi  - [    -0.090589132645553,     0.090589132645553,     0.090589132645553 ] # a*  - [     0.090589132645553,    -0.090589132645553,     0.090589132645553 ] # b*  - [     0.090589132645553,     0.090589132645553,    -0.090589132645553 ] # c*unit_cell:  lattice:  - [    11.038851690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.038851690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.038851690000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.723705910000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.723705910000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.137157840000000,  0.500000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.723705910000000,  0.637157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.862842160000000,  0.500000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.137157840000000,  0.500000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.276294090000000,  0.637157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.276294090000000,  0.862842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.862842160000000,  0.500000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.776294090000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.776294090000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.723705910000000,  0.862842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.223705910000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.000000000000000,  0.223705910000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.137157840000000,  0.000000000000000,  0.723705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.723705910000000,  0.137157840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.862842160000000,  0.000000000000000,  0.276294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.137157840000000,  0.000000000000000,  0.276294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.276294090000000,  0.137157840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 20    coordinates: [  0.276294090000000,  0.362842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 21    coordinates: [  0.862842160000000,  0.000000000000000,  0.723705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 22    coordinates: [  0.000000000000000,  0.276294090000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.276294090000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.723705910000000,  0.362842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.723705910000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.723705910000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.637157840000000,  0.500000000000000,  0.723705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.223705910000000,  0.637157840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.362842160000000,  0.500000000000000,  0.276294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.637157840000000,  0.500000000000000,  0.276294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.776294090000000,  0.637157840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.776294090000000,  0.862842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.362842160000000,  0.500000000000000,  0.723705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.500000000000000,  0.776294090000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.776294090000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.223705910000000,  0.862842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.223705910000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.223705910000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 39    coordinates: [  0.637157840000000,  0.000000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 40    coordinates: [  0.223705910000000,  0.137157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 41    coordinates: [  0.362842160000000,  0.000000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 42    coordinates: [  0.637157840000000,  0.000000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 43    coordinates: [  0.776294090000000,  0.137157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 44    coordinates: [  0.776294090000000,  0.362842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 45    coordinates: [  0.362842160000000,  0.000000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 46    coordinates: [  0.500000000000000,  0.276294090000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.276294090000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 48    coordinates: [  0.223705910000000,  0.362842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 49    coordinates: [  0.000000000000000,  0.630034520000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 50    coordinates: [  0.000000000000000,  0.630034520000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 51    coordinates: [  0.080207130000000,  0.500000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 52    coordinates: [  0.630034520000000,  0.580207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 53    coordinates: [  0.919792870000000,  0.500000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 54    coordinates: [  0.080207130000000,  0.500000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 55    coordinates: [  0.369965480000000,  0.580207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 56    coordinates: [  0.369965480000000,  0.919792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 57    coordinates: [  0.919792870000000,  0.500000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 58    coordinates: [  0.000000000000000,  0.869965480000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 59    coordinates: [  0.000000000000000,  0.869965480000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 60    coordinates: [  0.630034520000000,  0.919792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 61    coordinates: [  0.000000000000000,  0.130034520000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 62    coordinates: [  0.000000000000000,  0.130034520000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 63    coordinates: [  0.080207130000000,  0.000000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 64    coordinates: [  0.630034520000000,  0.080207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 65    coordinates: [  0.919792870000000,  0.000000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 66    coordinates: [  0.080207130000000,  0.000000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 67    coordinates: [  0.369965480000000,  0.080207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 68    coordinates: [  0.369965480000000,  0.419792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 69    coordinates: [  0.919792870000000,  0.000000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 70    coordinates: [  0.000000000000000,  0.369965480000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 71    coordinates: [  0.000000000000000,  0.369965480000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 72    coordinates: [  0.630034520000000,  0.419792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 73    coordinates: [  0.500000000000000,  0.630034520000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 74    coordinates: [  0.500000000000000,  0.630034520000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 75    coordinates: [  0.580207130000000,  0.500000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 76    coordinates: [  0.130034520000000,  0.580207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 77    coordinates: [  0.419792870000000,  0.500000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 78    coordinates: [  0.580207130000000,  0.500000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 79    coordinates: [  0.869965480000000,  0.580207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 80    coordinates: [  0.869965480000000,  0.919792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 81    coordinates: [  0.419792870000000,  0.500000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 82    coordinates: [  0.500000000000000,  0.869965480000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 83    coordinates: [  0.500000000000000,  0.869965480000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 84    coordinates: [  0.130034520000000,  0.919792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 85    coordinates: [  0.500000000000000,  0.130034520000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 86    coordinates: [  0.500000000000000,  0.130034520000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 87    coordinates: [  0.580207130000000,  0.000000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 88    coordinates: [  0.130034520000000,  0.080207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 89    coordinates: [  0.419792870000000,  0.000000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 90    coordinates: [  0.580207130000000,  0.000000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 91    coordinates: [  0.869965480000000,  0.080207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 92    coordinates: [  0.869965480000000,  0.419792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 93    coordinates: [  0.419792870000000,  0.000000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 94    coordinates: [  0.500000000000000,  0.369965480000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 95    coordinates: [  0.500000000000000,  0.369965480000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 96    coordinates: [  0.130034520000000,  0.419792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: Cs # 97    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 98    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 98  - symbol: Cs # 99    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 100    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 98  - symbol: Cs # 101    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 102    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 98  - symbol: Cs # 103    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 104    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 98supercell:  lattice:  - [    11.038851690000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.038851690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.038851690000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.723705910000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.000000000000000,  0.723705910000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.137157840000000,  0.500000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.723705910000000,  0.637157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.862842160000000,  0.500000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.137157840000000,  0.500000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.276294090000000,  0.637157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.276294090000000,  0.862842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.862842160000000,  0.500000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.776294090000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.000000000000000,  0.776294090000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.723705910000000,  0.862842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.000000000000000,  0.223705910000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 1  - 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symbol: H  # 22    coordinates: [  0.000000000000000,  0.276294090000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 23    coordinates: [  0.000000000000000,  0.276294090000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 24    coordinates: [  0.723705910000000,  0.362842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 25    coordinates: [  0.500000000000000,  0.723705910000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 26    coordinates: [  0.500000000000000,  0.723705910000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 27    coordinates: [  0.637157840000000,  0.500000000000000,  0.723705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 28    coordinates: [  0.223705910000000,  0.637157840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 29    coordinates: [  0.362842160000000,  0.500000000000000,  0.276294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 30    coordinates: [  0.637157840000000,  0.500000000000000,  0.276294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 31    coordinates: [  0.776294090000000,  0.637157840000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 32    coordinates: [  0.776294090000000,  0.862842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 33    coordinates: [  0.362842160000000,  0.500000000000000,  0.723705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 34    coordinates: [  0.500000000000000,  0.776294090000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 35    coordinates: [  0.500000000000000,  0.776294090000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 36    coordinates: [  0.223705910000000,  0.862842160000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 37    coordinates: [  0.500000000000000,  0.223705910000000,  0.137157840000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 38    coordinates: [  0.500000000000000,  0.223705910000000,  0.862842160000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 39    coordinates: [  0.637157840000000,  0.000000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 40    coordinates: [  0.223705910000000,  0.137157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 41    coordinates: [  0.362842160000000,  0.000000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 42    coordinates: [  0.637157840000000,  0.000000000000000,  0.776294090000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 43    coordinates: [  0.776294090000000,  0.137157840000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 44    coordinates: [  0.776294090000000,  0.362842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 45    coordinates: [  0.362842160000000,  0.000000000000000,  0.223705910000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 46    coordinates: [  0.500000000000000,  0.276294090000000,  0.637157840000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 47    coordinates: [  0.500000000000000,  0.276294090000000,  0.362842160000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 48    coordinates: [  0.223705910000000,  0.362842160000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 12  - symbol: B  # 49    coordinates: [  0.000000000000000,  0.630034520000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 50    coordinates: [  0.000000000000000,  0.630034520000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 51    coordinates: [  0.080207130000000,  0.500000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 52    coordinates: [  0.630034520000000,  0.580207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 53    coordinates: [  0.919792870000000,  0.500000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 54    coordinates: [  0.080207130000000,  0.500000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 55    coordinates: [  0.369965480000000,  0.580207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 56    coordinates: [  0.369965480000000,  0.919792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 57    coordinates: [  0.919792870000000,  0.500000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 58    coordinates: [  0.000000000000000,  0.869965480000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 59    coordinates: [  0.000000000000000,  0.869965480000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 60    coordinates: [  0.630034520000000,  0.919792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 61    coordinates: [  0.000000000000000,  0.130034520000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 62    coordinates: [  0.000000000000000,  0.130034520000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 63    coordinates: [  0.080207130000000,  0.000000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 64    coordinates: [  0.630034520000000,  0.080207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 65    coordinates: [  0.919792870000000,  0.000000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 66    coordinates: [  0.080207130000000,  0.000000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 67    coordinates: [  0.369965480000000,  0.080207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 68    coordinates: [  0.369965480000000,  0.419792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 69    coordinates: [  0.919792870000000,  0.000000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 70    coordinates: [  0.000000000000000,  0.369965480000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 71    coordinates: [  0.000000000000000,  0.369965480000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 72    coordinates: [  0.630034520000000,  0.419792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 73    coordinates: [  0.500000000000000,  0.630034520000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 74    coordinates: [  0.500000000000000,  0.630034520000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 75    coordinates: [  0.580207130000000,  0.500000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 76    coordinates: [  0.130034520000000,  0.580207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 77    coordinates: [  0.419792870000000,  0.500000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 78    coordinates: [  0.580207130000000,  0.500000000000000,  0.369965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 79    coordinates: [  0.869965480000000,  0.580207130000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 80    coordinates: [  0.869965480000000,  0.919792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 81    coordinates: [  0.419792870000000,  0.500000000000000,  0.630034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 82    coordinates: [  0.500000000000000,  0.869965480000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 83    coordinates: [  0.500000000000000,  0.869965480000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 84    coordinates: [  0.130034520000000,  0.919792870000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: B  # 85    coordinates: [  0.500000000000000,  0.130034520000000,  0.919792870000000 ]    mass: 10.811000    reduced_to: 49  - symbol: B  # 86    coordinates: [  0.500000000000000,  0.130034520000000,  0.080207130000000 ]    mass: 10.811000    reduced_to: 50  - symbol: B  # 87    coordinates: [  0.580207130000000,  0.000000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 51  - symbol: B  # 88    coordinates: [  0.130034520000000,  0.080207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 52  - symbol: B  # 89    coordinates: [  0.419792870000000,  0.000000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 53  - symbol: B  # 90    coordinates: [  0.580207130000000,  0.000000000000000,  0.869965480000000 ]    mass: 10.811000    reduced_to: 54  - symbol: B  # 91    coordinates: [  0.869965480000000,  0.080207130000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 55  - symbol: B  # 92    coordinates: [  0.869965480000000,  0.419792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 56  - symbol: B  # 93    coordinates: [  0.419792870000000,  0.000000000000000,  0.130034520000000 ]    mass: 10.811000    reduced_to: 57  - symbol: B  # 94    coordinates: [  0.500000000000000,  0.369965480000000,  0.580207130000000 ]    mass: 10.811000    reduced_to: 58  - symbol: B  # 95    coordinates: [  0.500000000000000,  0.369965480000000,  0.419792870000000 ]    mass: 10.811000    reduced_to: 59  - symbol: B  # 96    coordinates: [  0.130034520000000,  0.419792870000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 60  - symbol: Cs # 97    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 98    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 98  - symbol: Cs # 99    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 100    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 98  - symbol: Cs # 101    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 102    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 98  - symbol: Cs # 103    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 97  - symbol: Cs # 104    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 98displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0288048800000000, -0.0005010000000000, -0.0002106700000000 ]  - [   0.0003097600000000,  0.0000614400000000, -0.0001608500000000 ]  - [   0.0001853900000000,  0.0006477900000000, -0.0000148500000000 ]  - [   0.0000813100000000,  0.0001724800000000, -0.0000003600000000 ]  - [  -0.0003745400000000,  0.0002331600000000,  0.0002275000000000 ]  - [  -0.0000502200000000, -0.0002317800000000, -0.0003497900000000 ]  - [  -0.0000417200000000,  0.0001529200000000,  0.0000004200000000 ]  - 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