# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8f4eb111-86fb-472f-a100-40f39eb744a1/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 Rb2Be3Cd2F12 / P2_13 (198) / materials id 13614](https://mdr.nims.go.jp/datasets/1279ac9e-1521-468c-8cc1-5f32f6f85d62)

## 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: "P2_13"  number: 198  Hall_symbol: "P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    10.447401050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.447401050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.447401050000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.624636770000000,  0.474688380000000,  0.261263700000000 ]    mass: 9.012182  - symbol: Be # 2    coordinates: [  0.875363230000000,  0.525311620000000,  0.761263700000000 ]    mass: 9.012182  - symbol: Be # 3    coordinates: [  0.375363230000000,  0.974688380000000,  0.238736300000000 ]    mass: 9.012182  - symbol: Be # 4    coordinates: [  0.124636770000000,  0.025311620000000,  0.738736300000000 ]    mass: 9.012182  - symbol: Be # 5    coordinates: [  0.974688380000000,  0.238736300000000,  0.375363230000000 ]    mass: 9.012182  - symbol: Be # 6    coordinates: [  0.738736300000000,  0.124636770000000,  0.025311620000000 ]    mass: 9.012182  - symbol: Be # 7    coordinates: [  0.238736300000000,  0.375363230000000,  0.974688380000000 ]    mass: 9.012182  - symbol: Be # 8    coordinates: [  0.525311620000000,  0.761263700000000,  0.875363230000000 ]    mass: 9.012182  - symbol: Be # 9    coordinates: [  0.761263700000000,  0.875363230000000,  0.525311620000000 ]    mass: 9.012182  - symbol: Be # 10    coordinates: [  0.025311620000000,  0.738736300000000,  0.124636770000000 ]    mass: 9.012182  - symbol: Be # 11    coordinates: [  0.474688380000000,  0.261263700000000,  0.624636770000000 ]    mass: 9.012182  - symbol: Be # 12    coordinates: [  0.261263700000000,  0.624636770000000,  0.474688380000000 ]    mass: 9.012182  - symbol: F  # 13    coordinates: [  0.398517260000000,  0.668674680000000,  0.509359450000000 ]    mass: 18.998403  - symbol: F  # 14    coordinates: [  0.430930150000000,  0.836632210000000,  0.243938440000000 ]    mass: 18.998403  - symbol: F  # 15    coordinates: [  0.069069850000000,  0.163367790000000,  0.743938440000000 ]    mass: 18.998403  - symbol: F  # 16    coordinates: [  0.836632210000000,  0.243938440000000,  0.430930150000000 ]    mass: 18.998403  - symbol: F  # 17    coordinates: [  0.976342690000000,  0.428481830000000,  0.710847880000000 ]    mass: 18.998403  - symbol: F  # 18    coordinates: [  0.523657310000000,  0.571518170000000,  0.210847880000000 ]    mass: 18.998403  - symbol: F  # 19    coordinates: [  0.210847880000000,  0.523657310000000,  0.571518170000000 ]    mass: 18.998403  - symbol: F  # 20    coordinates: [  0.571518170000000,  0.210847880000000,  0.523657310000000 ]    mass: 18.998403  - symbol: F  # 21    coordinates: [  0.928481830000000,  0.789152120000000,  0.023657310000000 ]    mass: 18.998403  - symbol: F  # 22    coordinates: [  0.710847880000000,  0.976342690000000,  0.428481830000000 ]    mass: 18.998403  - symbol: F  # 23    coordinates: [  0.428481830000000,  0.710847880000000,  0.976342690000000 ]    mass: 18.998403  - symbol: F  # 24    coordinates: [  0.289152120000000,  0.476342690000000,  0.071518170000000 ]    mass: 18.998403  - symbol: F  # 25    coordinates: [  0.789152120000000,  0.023657310000000,  0.928481830000000 ]    mass: 18.998403  - symbol: F  # 26    coordinates: [  0.071518170000000,  0.289152120000000,  0.476342690000000 ]    mass: 18.998403  - symbol: F  # 27    coordinates: [  0.023657310000000,  0.928481830000000,  0.789152120000000 ]    mass: 18.998403  - symbol: F  # 28    coordinates: [  0.476342690000000,  0.071518170000000,  0.289152120000000 ]    mass: 18.998403  - symbol: F  # 29    coordinates: [  0.668674680000000,  0.509359450000000,  0.398517260000000 ]    mass: 18.998403  - symbol: F  # 30    coordinates: [  0.930930150000000,  0.663367790000000,  0.756061560000000 ]    mass: 18.998403  - symbol: F  # 31    coordinates: [  0.509359450000000,  0.398517260000000,  0.668674680000000 ]    mass: 18.998403  - symbol: F  # 32    coordinates: [  0.990640550000000,  0.601482740000000,  0.168674680000000 ]    mass: 18.998403  - symbol: F  # 33    coordinates: [  0.898517260000000,  0.831325320000000,  0.490640550000000 ]    mass: 18.998403  - symbol: F  # 34    coordinates: [  0.490640550000000,  0.898517260000000,  0.831325320000000 ]    mass: 18.998403  - symbol: F  # 35    coordinates: [  0.101482740000000,  0.331325320000000,  0.009359450000000 ]    mass: 18.998403  - symbol: F  # 36    coordinates: [  0.601482740000000,  0.168674680000000,  0.990640550000000 ]    mass: 18.998403  - symbol: F  # 37    coordinates: [  0.009359450000000,  0.101482740000000,  0.331325320000000 ]    mass: 18.998403  - symbol: F  # 38    coordinates: [  0.168674680000000,  0.990640550000000,  0.601482740000000 ]    mass: 18.998403  - symbol: F  # 39    coordinates: [  0.331325320000000,  0.009359450000000,  0.101482740000000 ]    mass: 18.998403  - symbol: F  # 40    coordinates: [  0.831325320000000,  0.490640550000000,  0.898517260000000 ]    mass: 18.998403  - symbol: F  # 41    coordinates: [  0.739951830000000,  0.487302990000000,  0.168189160000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.168189160000000,  0.739951830000000,  0.487302990000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.487302990000000,  0.168189160000000,  0.739951830000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.012697010000000,  0.831810840000000,  0.239951830000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.668189160000000,  0.760048170000000,  0.512697010000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.512697010000000,  0.668189160000000,  0.760048170000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.331810840000000,  0.260048170000000,  0.987302990000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.831810840000000,  0.239951830000000,  0.012697010000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.987302990000000,  0.331810840000000,  0.260048170000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.239951830000000,  0.012697010000000,  0.831810840000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.260048170000000,  0.987302990000000,  0.331810840000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.760048170000000,  0.512697010000000,  0.668189160000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.569069850000000,  0.336632210000000,  0.256061560000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.256061560000000,  0.569069850000000,  0.336632210000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.336632210000000,  0.256061560000000,  0.569069850000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.163367790000000,  0.743938440000000,  0.069069850000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.756061560000000,  0.930930150000000,  0.663367790000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.743938440000000,  0.069069850000000,  0.163367790000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.243938440000000,  0.430930150000000,  0.836632210000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.663367790000000,  0.756061560000000,  0.930930150000000 ]    mass: 18.998403  - symbol: Rb # 61    coordinates: [  0.055260470000000,  0.055260470000000,  0.055260470000000 ]    mass: 85.467800  - symbol: Rb # 62    coordinates: [  0.444739530000000,  0.944739530000000,  0.555260470000000 ]    mass: 85.467800  - symbol: Rb # 63    coordinates: [  0.555260470000000,  0.444739530000000,  0.944739530000000 ]    mass: 85.467800  - symbol: Rb # 64    coordinates: [  0.944739530000000,  0.555260470000000,  0.444739530000000 ]    mass: 85.467800  - symbol: Rb # 65    coordinates: [  0.294564870000000,  0.294564870000000,  0.294564870000000 ]    mass: 85.467800  - symbol: Rb # 66    coordinates: [  0.205435130000000,  0.705435130000000,  0.794564870000000 ]    mass: 85.467800  - symbol: Rb # 67    coordinates: [  0.794564870000000,  0.205435130000000,  0.705435130000000 ]    mass: 85.467800  - symbol: Rb # 68    coordinates: [  0.705435130000000,  0.794564870000000,  0.205435130000000 ]    mass: 85.467800  - symbol: Cd # 69    coordinates: [  0.578090160000000,  0.578090160000000,  0.578090160000000 ]    mass: 112.411000  - symbol: Cd # 70    coordinates: [  0.921909840000000,  0.421909840000000,  0.078090160000000 ]    mass: 112.411000  - symbol: Cd # 71    coordinates: [  0.078090160000000,  0.921909840000000,  0.421909840000000 ]    mass: 112.411000  - symbol: Cd # 72    coordinates: [  0.421909840000000,  0.078090160000000,  0.921909840000000 ]    mass: 112.411000  - symbol: Cd # 73    coordinates: [  0.836090540000000,  0.836090540000000,  0.836090540000000 ]    mass: 112.411000  - symbol: Cd # 74    coordinates: [  0.663909460000000,  0.163909460000000,  0.336090540000000 ]    mass: 112.411000  - symbol: Cd # 75    coordinates: [  0.336090540000000,  0.663909460000000,  0.163909460000000 ]    mass: 112.411000  - symbol: Cd # 76    coordinates: [  0.163909460000000,  0.336090540000000,  0.663909460000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.095717585188328,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.095717585188328,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.095717585188328 ] # c*unit_cell:  lattice:  - [    10.447401050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.447401050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.447401050000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.624636770000000,  0.474688380000000,  0.261263700000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.875363230000000,  0.525311620000000,  0.761263700000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.375363230000000,  0.974688380000000,  0.238736300000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.124636770000000,  0.025311620000000,  0.738736300000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.974688380000000,  0.238736300000000,  0.375363230000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.738736300000000,  0.124636770000000,  0.025311620000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.238736300000000,  0.375363230000000,  0.974688380000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.525311620000000,  0.761263700000000,  0.875363230000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.761263700000000,  0.875363230000000,  0.525311620000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.025311620000000,  0.738736300000000,  0.124636770000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.474688380000000,  0.261263700000000,  0.624636770000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.261263700000000,  0.624636770000000,  0.474688380000000 ]    mass: 9.012182    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.398517260000000,  0.668674680000000,  0.509359450000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.430930150000000,  0.836632210000000,  0.243938440000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.069069850000000,  0.163367790000000,  0.743938440000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.836632210000000,  0.243938440000000,  0.430930150000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.976342690000000,  0.428481830000000,  0.710847880000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.523657310000000,  0.571518170000000,  0.210847880000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.210847880000000,  0.523657310000000,  0.571518170000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.571518170000000,  0.210847880000000,  0.523657310000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.928481830000000,  0.789152120000000,  0.023657310000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.710847880000000,  0.976342690000000,  0.428481830000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.428481830000000,  0.710847880000000,  0.976342690000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.289152120000000,  0.476342690000000,  0.071518170000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.789152120000000,  0.023657310000000,  0.928481830000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.071518170000000,  0.289152120000000,  0.476342690000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.023657310000000,  0.928481830000000,  0.789152120000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.476342690000000,  0.071518170000000,  0.289152120000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.668674680000000,  0.509359450000000,  0.398517260000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.930930150000000,  0.663367790000000,  0.756061560000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.509359450000000,  0.398517260000000,  0.668674680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.990640550000000,  0.601482740000000,  0.168674680000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.898517260000000,  0.831325320000000,  0.490640550000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.490640550000000,  0.898517260000000,  0.831325320000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.101482740000000,  0.331325320000000,  0.009359450000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.601482740000000,  0.168674680000000,  0.990640550000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.009359450000000,  0.101482740000000,  0.331325320000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.168674680000000,  0.990640550000000,  0.601482740000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.331325320000000,  0.009359450000000,  0.101482740000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.831325320000000,  0.490640550000000,  0.898517260000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.739951830000000,  0.487302990000000,  0.168189160000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.168189160000000,  0.739951830000000,  0.487302990000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.487302990000000,  0.168189160000000,  0.739951830000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.012697010000000,  0.831810840000000,  0.239951830000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.668189160000000,  0.760048170000000,  0.512697010000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.512697010000000,  0.668189160000000,  0.760048170000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.331810840000000,  0.260048170000000,  0.987302990000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.831810840000000,  0.239951830000000,  0.012697010000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.987302990000000,  0.331810840000000,  0.260048170000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.239951830000000,  0.012697010000000,  0.831810840000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.260048170000000,  0.987302990000000,  0.331810840000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.760048170000000,  0.512697010000000,  0.668189160000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.569069850000000,  0.336632210000000,  0.256061560000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.256061560000000,  0.569069850000000,  0.336632210000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.336632210000000,  0.256061560000000,  0.569069850000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.163367790000000,  0.743938440000000,  0.069069850000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.756061560000000,  0.930930150000000,  0.663367790000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.743938440000000,  0.069069850000000,  0.163367790000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.243938440000000,  0.430930150000000,  0.836632210000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.663367790000000,  0.756061560000000,  0.930930150000000 ]    mass: 18.998403    reduced_to: 60  - symbol: Rb # 61    coordinates: [  0.055260470000000,  0.055260470000000,  0.055260470000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 62    coordinates: [  0.444739530000000,  0.944739530000000,  0.555260470000000 ]    mass: 85.467800    reduced_to: 62  - symbol: Rb # 63    coordinates: [  0.555260470000000,  0.444739530000000,  0.944739530000000 ]    mass: 85.467800    reduced_to: 63  - symbol: Rb # 64    coordinates: [  0.944739530000000,  0.555260470000000,  0.444739530000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 65    coordinates: [  0.294564870000000,  0.294564870000000,  0.294564870000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.205435130000000,  0.705435130000000,  0.794564870000000 ]    mass: 85.467800    reduced_to: 66  - symbol: Rb # 67    coordinates: [  0.794564870000000,  0.205435130000000,  0.705435130000000 ]    mass: 85.467800    reduced_to: 67  - symbol: Rb # 68    coordinates: [  0.705435130000000,  0.794564870000000,  0.205435130000000 ]    mass: 85.467800    reduced_to: 68  - symbol: Cd # 69    coordinates: [  0.578090160000000,  0.578090160000000,  0.578090160000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.921909840000000,  0.421909840000000,  0.078090160000000 ]    mass: 112.411000    reduced_to: 70  - symbol: Cd # 71    coordinates: [  0.078090160000000,  0.921909840000000,  0.421909840000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.421909840000000,  0.078090160000000,  0.921909840000000 ]    mass: 112.411000    reduced_to: 72  - symbol: Cd # 73    coordinates: [  0.836090540000000,  0.836090540000000,  0.836090540000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.663909460000000,  0.163909460000000,  0.336090540000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 75    coordinates: [  0.336090540000000,  0.663909460000000,  0.163909460000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 76    coordinates: [  0.163909460000000,  0.336090540000000,  0.663909460000000 ]    mass: 112.411000    reduced_to: 76supercell:  lattice:  - [    10.447401050000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.447401050000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.447401050000000 ] # c  points:  - symbol: Be # 1    coordinates: [  0.624636770000000,  0.474688380000000,  0.261263700000000 ]    mass: 9.012182    reduced_to: 1  - symbol: Be # 2    coordinates: [  0.875363230000000,  0.525311620000000,  0.761263700000000 ]    mass: 9.012182    reduced_to: 2  - symbol: Be # 3    coordinates: [  0.375363230000000,  0.974688380000000,  0.238736300000000 ]    mass: 9.012182    reduced_to: 3  - symbol: Be # 4    coordinates: [  0.124636770000000,  0.025311620000000,  0.738736300000000 ]    mass: 9.012182    reduced_to: 4  - symbol: Be # 5    coordinates: [  0.974688380000000,  0.238736300000000,  0.375363230000000 ]    mass: 9.012182    reduced_to: 5  - symbol: Be # 6    coordinates: [  0.738736300000000,  0.124636770000000,  0.025311620000000 ]    mass: 9.012182    reduced_to: 6  - symbol: Be # 7    coordinates: [  0.238736300000000,  0.375363230000000,  0.974688380000000 ]    mass: 9.012182    reduced_to: 7  - symbol: Be # 8    coordinates: [  0.525311620000000,  0.761263700000000,  0.875363230000000 ]    mass: 9.012182    reduced_to: 8  - symbol: Be # 9    coordinates: [  0.761263700000000,  0.875363230000000,  0.525311620000000 ]    mass: 9.012182    reduced_to: 9  - symbol: Be # 10    coordinates: [  0.025311620000000,  0.738736300000000,  0.124636770000000 ]    mass: 9.012182    reduced_to: 10  - symbol: Be # 11    coordinates: [  0.474688380000000,  0.261263700000000,  0.624636770000000 ]    mass: 9.012182    reduced_to: 11  - symbol: Be # 12    coordinates: [  0.261263700000000,  0.624636770000000,  0.474688380000000 ]    mass: 9.012182    reduced_to: 12  - symbol: F  # 13    coordinates: [  0.398517260000000,  0.668674680000000,  0.509359450000000 ]    mass: 18.998403    reduced_to: 13  - symbol: F  # 14    coordinates: [  0.430930150000000,  0.836632210000000,  0.243938440000000 ]    mass: 18.998403    reduced_to: 14  - symbol: F  # 15    coordinates: [  0.069069850000000,  0.163367790000000,  0.743938440000000 ]    mass: 18.998403    reduced_to: 15  - symbol: F  # 16    coordinates: [  0.836632210000000,  0.243938440000000,  0.430930150000000 ]    mass: 18.998403    reduced_to: 16  - symbol: F  # 17    coordinates: [  0.976342690000000,  0.428481830000000,  0.710847880000000 ]    mass: 18.998403    reduced_to: 17  - symbol: F  # 18    coordinates: [  0.523657310000000,  0.571518170000000,  0.210847880000000 ]    mass: 18.998403    reduced_to: 18  - symbol: F  # 19    coordinates: [  0.210847880000000,  0.523657310000000,  0.571518170000000 ]    mass: 18.998403    reduced_to: 19  - symbol: F  # 20    coordinates: [  0.571518170000000,  0.210847880000000,  0.523657310000000 ]    mass: 18.998403    reduced_to: 20  - symbol: F  # 21    coordinates: [  0.928481830000000,  0.789152120000000,  0.023657310000000 ]    mass: 18.998403    reduced_to: 21  - symbol: F  # 22    coordinates: [  0.710847880000000,  0.976342690000000,  0.428481830000000 ]    mass: 18.998403    reduced_to: 22  - symbol: F  # 23    coordinates: [  0.428481830000000,  0.710847880000000,  0.976342690000000 ]    mass: 18.998403    reduced_to: 23  - symbol: F  # 24    coordinates: [  0.289152120000000,  0.476342690000000,  0.071518170000000 ]    mass: 18.998403    reduced_to: 24  - symbol: F  # 25    coordinates: [  0.789152120000000,  0.023657310000000,  0.928481830000000 ]    mass: 18.998403    reduced_to: 25  - symbol: F  # 26    coordinates: [  0.071518170000000,  0.289152120000000,  0.476342690000000 ]    mass: 18.998403    reduced_to: 26  - symbol: F  # 27    coordinates: [  0.023657310000000,  0.928481830000000,  0.789152120000000 ]    mass: 18.998403    reduced_to: 27  - symbol: F  # 28    coordinates: [  0.476342690000000,  0.071518170000000,  0.289152120000000 ]    mass: 18.998403    reduced_to: 28  - symbol: F  # 29    coordinates: [  0.668674680000000,  0.509359450000000,  0.398517260000000 ]    mass: 18.998403    reduced_to: 29  - symbol: F  # 30    coordinates: [  0.930930150000000,  0.663367790000000,  0.756061560000000 ]    mass: 18.998403    reduced_to: 30  - symbol: F  # 31    coordinates: [  0.509359450000000,  0.398517260000000,  0.668674680000000 ]    mass: 18.998403    reduced_to: 31  - symbol: F  # 32    coordinates: [  0.990640550000000,  0.601482740000000,  0.168674680000000 ]    mass: 18.998403    reduced_to: 32  - symbol: F  # 33    coordinates: [  0.898517260000000,  0.831325320000000,  0.490640550000000 ]    mass: 18.998403    reduced_to: 33  - symbol: F  # 34    coordinates: [  0.490640550000000,  0.898517260000000,  0.831325320000000 ]    mass: 18.998403    reduced_to: 34  - symbol: F  # 35    coordinates: [  0.101482740000000,  0.331325320000000,  0.009359450000000 ]    mass: 18.998403    reduced_to: 35  - symbol: F  # 36    coordinates: [  0.601482740000000,  0.168674680000000,  0.990640550000000 ]    mass: 18.998403    reduced_to: 36  - symbol: F  # 37    coordinates: [  0.009359450000000,  0.101482740000000,  0.331325320000000 ]    mass: 18.998403    reduced_to: 37  - symbol: F  # 38    coordinates: [  0.168674680000000,  0.990640550000000,  0.601482740000000 ]    mass: 18.998403    reduced_to: 38  - symbol: F  # 39    coordinates: [  0.331325320000000,  0.009359450000000,  0.101482740000000 ]    mass: 18.998403    reduced_to: 39  - symbol: F  # 40    coordinates: [  0.831325320000000,  0.490640550000000,  0.898517260000000 ]    mass: 18.998403    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.739951830000000,  0.487302990000000,  0.168189160000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.168189160000000,  0.739951830000000,  0.487302990000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.487302990000000,  0.168189160000000,  0.739951830000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.012697010000000,  0.831810840000000,  0.239951830000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.668189160000000,  0.760048170000000,  0.512697010000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.512697010000000,  0.668189160000000,  0.760048170000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.331810840000000,  0.260048170000000,  0.987302990000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.831810840000000,  0.239951830000000,  0.012697010000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.987302990000000,  0.331810840000000,  0.260048170000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.239951830000000,  0.012697010000000,  0.831810840000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.260048170000000,  0.987302990000000,  0.331810840000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.760048170000000,  0.512697010000000,  0.668189160000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.569069850000000,  0.336632210000000,  0.256061560000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.256061560000000,  0.569069850000000,  0.336632210000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.336632210000000,  0.256061560000000,  0.569069850000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.163367790000000,  0.743938440000000,  0.069069850000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.756061560000000,  0.930930150000000,  0.663367790000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.743938440000000,  0.069069850000000,  0.163367790000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.243938440000000,  0.430930150000000,  0.836632210000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.663367790000000,  0.756061560000000,  0.930930150000000 ]    mass: 18.998403    reduced_to: 60  - symbol: Rb # 61    coordinates: [  0.055260470000000,  0.055260470000000,  0.055260470000000 ]    mass: 85.467800    reduced_to: 61  - symbol: Rb # 62    coordinates: [  0.444739530000000,  0.944739530000000,  0.555260470000000 ]    mass: 85.467800    reduced_to: 62  - symbol: Rb # 63    coordinates: [  0.555260470000000,  0.444739530000000,  0.944739530000000 ]    mass: 85.467800    reduced_to: 63  - symbol: Rb # 64    coordinates: [  0.944739530000000,  0.555260470000000,  0.444739530000000 ]    mass: 85.467800    reduced_to: 64  - symbol: Rb # 65    coordinates: [  0.294564870000000,  0.294564870000000,  0.294564870000000 ]    mass: 85.467800    reduced_to: 65  - symbol: Rb # 66    coordinates: [  0.205435130000000,  0.705435130000000,  0.794564870000000 ]    mass: 85.467800    reduced_to: 66  - symbol: Rb # 67    coordinates: [  0.794564870000000,  0.205435130000000,  0.705435130000000 ]    mass: 85.467800    reduced_to: 67  - symbol: Rb # 68    coordinates: [  0.705435130000000,  0.794564870000000,  0.205435130000000 ]    mass: 85.467800    reduced_to: 68  - symbol: Cd # 69    coordinates: [  0.578090160000000,  0.578090160000000,  0.578090160000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.921909840000000,  0.421909840000000,  0.078090160000000 ]    mass: 112.411000    reduced_to: 70  - symbol: Cd # 71    coordinates: [  0.078090160000000,  0.921909840000000,  0.421909840000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.421909840000000,  0.078090160000000,  0.921909840000000 ]    mass: 112.411000    reduced_to: 72  - symbol: Cd # 73    coordinates: [  0.836090540000000,  0.836090540000000,  0.836090540000000 ]    mass: 112.411000    reduced_to: 73  - symbol: Cd # 74    coordinates: [  0.663909460000000,  0.163909460000000,  0.336090540000000 ]    mass: 112.411000    reduced_to: 74  - symbol: Cd # 75    coordinates: [  0.336090540000000,  0.663909460000000,  0.163909460000000 ]    mass: 112.411000    reduced_to: 75  - symbol: Cd # 76    coordinates: [  0.163909460000000,  0.336090540000000,  0.663909460000000 ]    mass: 112.411000    reduced_to: 76displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1744389700000000, -0.0043045300000000, -0.0011024900000000 ]  - [   0.0014009800000000, -0.0002727400000000, -0.0008289700000000 ]  - [   0.0017096400000000, -0.0002524400000000, -0.0005761700000000 ]  - [   0.0005863600000000, -0.0009991400000000, -0.0008005300000000 ]  - [   0.0023268500000000, -0.0031310700000000,  0.0021681500000000 ]  - [  -0.0033839200000000, -0.0021628400000000, -0.0001768500000000 ]  - [   0.0022482400000000,  0.0018808800000000,  0.0026949000000000 ]  - [  -0.0031717400000000,  0.0003075900000000,  0.0018830300000000 ]  - [   0.0005300000000000,  0.0012069500000000, -0.0010065300000000 ]  - [   0.0020895800000000,  0.0022069600000000, -0.0012120800000000 ]  - [   0.0006603700000000,  0.0001654900000000, -0.0013170700000000 ]  - [   0.0025041100000000, -0.0013111600000000, -0.0021253300000000 ]  - [   0.0007193200000000,  0.0001312400000000,  0.0012403500000000 ]  - [  -0.0011867700000000,  0.0033920300000000,  0.0011815600000000 ]  - [   0.0005571900000000, -0.0001076600000000,  0.0007568200000000 ]  - [   0.0013786600000000,  0.0026351200000000, -0.0011607500000000 ]  - 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[  -0.0004892200000000, -0.0001895700000000, -0.0002268800000000 ]  - [  -0.0035494900000000,  0.0002009700000000,  0.0023051700000000 ]  - [   0.0033348400000000,  0.0013949300000000,  0.0023042400000000 ]  - [   0.0039981200000000,  0.0020809700000000, -0.0009809800000000 ]  - [   0.0010106700000000,  0.0002333000000000,  0.0000835400000000 ]  - [  -0.0006254200000000, -0.0003155700000000,  0.0000754900000000 ]  - [  -0.0031777200000000,  0.0021001800000000,  0.0001197100000000 ]  - [  -0.0055538300000000,  0.0011554500000000,  0.0014218500000000 ]  - [   0.0132934000000000, -0.0040824900000000, -0.0074305800000000 ]  - [   0.0011391600000000,  0.0005074100000000,  0.0004794600000000 ]  - [   0.0001779700000000, -0.0003472800000000,  0.0012748000000000 ]  - [  -0.0004170700000000,  0.0007206400000000, -0.0002488600000000 ]  - [  -0.0065293100000000,  0.0020828700000000, -0.0024842300000000 ]  - [   0.0114206800000000, -0.0061142800000000,  0.0037547200000000 ]  - [   0.0017337700000000, -0.0000669300000000, -0.0001270100000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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