# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/44b02b0b-8d36-41ec-bed3-a06a430f391a/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 Cd4P2Br3 / Pa-3 (205) / materials id 28914](https://mdr.nims.go.jp/datasets/85e8cefa-2fb0-469f-8aa1-ef81364d1284)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.318607230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.318607230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.318607230000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.605200260000000,  0.605200260000000,  0.605200260000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.894799740000000,  0.394799740000000,  0.105200260000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.105200260000000,  0.894799740000000,  0.394799740000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.394799740000000,  0.105200260000000,  0.894799740000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.394799740000000,  0.394799740000000,  0.394799740000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.105200260000000,  0.605200260000000,  0.894799740000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.894799740000000,  0.105200260000000,  0.605200260000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.605200260000000,  0.894799740000000,  0.105200260000000 ]    mass: 30.973762  - symbol: P  # 9    coordinates: [  0.949034990000000,  0.949034990000000,  0.949034990000000 ]    mass: 30.973762  - symbol: P  # 10    coordinates: [  0.550965010000000,  0.050965010000000,  0.449034990000000 ]    mass: 30.973762  - symbol: P  # 11    coordinates: [  0.449034990000000,  0.550965010000000,  0.050965010000000 ]    mass: 30.973762  - symbol: P  # 12    coordinates: [  0.050965010000000,  0.449034990000000,  0.550965010000000 ]    mass: 30.973762  - symbol: P  # 13    coordinates: [  0.050965010000000,  0.050965010000000,  0.050965010000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.449034990000000,  0.949034990000000,  0.550965010000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.550965010000000,  0.449034990000000,  0.949034990000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.949034990000000,  0.550965010000000,  0.449034990000000 ]    mass: 30.973762  - symbol: Br # 17    coordinates: [  0.688782990000000,  0.936799500000000,  0.763463450000000 ]    mass: 79.904000  - symbol: Br # 18    coordinates: [  0.763463450000000,  0.688782990000000,  0.936799500000000 ]    mass: 79.904000  - symbol: Br # 19    coordinates: [  0.936799500000000,  0.763463450000000,  0.688782990000000 ]    mass: 79.904000  - symbol: Br # 20    coordinates: [  0.563200500000000,  0.236536550000000,  0.188782990000000 ]    mass: 79.904000  - symbol: Br # 21    coordinates: [  0.263463450000000,  0.811217010000000,  0.063200500000000 ]    mass: 79.904000  - symbol: Br # 22    coordinates: [  0.063200500000000,  0.263463450000000,  0.811217010000000 ]    mass: 79.904000  - symbol: Br # 23    coordinates: [  0.736536550000000,  0.311217010000000,  0.436799500000000 ]    mass: 79.904000  - symbol: Br # 24    coordinates: [  0.236536550000000,  0.188782990000000,  0.563200500000000 ]    mass: 79.904000  - symbol: Br # 25    coordinates: [  0.436799500000000,  0.736536550000000,  0.311217010000000 ]    mass: 79.904000  - symbol: Br # 26    coordinates: [  0.188782990000000,  0.563200500000000,  0.236536550000000 ]    mass: 79.904000  - symbol: Br # 27    coordinates: [  0.311217010000000,  0.436799500000000,  0.736536550000000 ]    mass: 79.904000  - symbol: Br # 28    coordinates: [  0.811217010000000,  0.063200500000000,  0.263463450000000 ]    mass: 79.904000  - symbol: Br # 29    coordinates: [  0.311217010000000,  0.063200500000000,  0.236536550000000 ]    mass: 79.904000  - symbol: Br # 30    coordinates: [  0.236536550000000,  0.311217010000000,  0.063200500000000 ]    mass: 79.904000  - symbol: Br # 31    coordinates: [  0.063200500000000,  0.236536550000000,  0.311217010000000 ]    mass: 79.904000  - symbol: Br # 32    coordinates: [  0.436799500000000,  0.763463450000000,  0.811217010000000 ]    mass: 79.904000  - symbol: Br # 33    coordinates: [  0.736536550000000,  0.188782990000000,  0.936799500000000 ]    mass: 79.904000  - symbol: Br # 34    coordinates: [  0.936799500000000,  0.736536550000000,  0.188782990000000 ]    mass: 79.904000  - symbol: Br # 35    coordinates: [  0.263463450000000,  0.688782990000000,  0.563200500000000 ]    mass: 79.904000  - symbol: Br # 36    coordinates: [  0.763463450000000,  0.811217010000000,  0.436799500000000 ]    mass: 79.904000  - symbol: Br # 37    coordinates: [  0.563200500000000,  0.263463450000000,  0.688782990000000 ]    mass: 79.904000  - symbol: Br # 38    coordinates: [  0.811217010000000,  0.436799500000000,  0.763463450000000 ]    mass: 79.904000  - symbol: Br # 39    coordinates: [  0.688782990000000,  0.563200500000000,  0.263463450000000 ]    mass: 79.904000  - symbol: Br # 40    coordinates: [  0.188782990000000,  0.936799500000000,  0.736536550000000 ]    mass: 79.904000  - symbol: Cd # 41    coordinates: [  0.531516020000000,  0.493051640000000,  0.752924700000000 ]    mass: 112.411000  - symbol: Cd # 42    coordinates: [  0.752924700000000,  0.531516020000000,  0.493051640000000 ]    mass: 112.411000  - symbol: Cd # 43    coordinates: [  0.493051640000000,  0.752924700000000,  0.531516020000000 ]    mass: 112.411000  - symbol: Cd # 44    coordinates: [  0.006948360000000,  0.247075300000000,  0.031516020000000 ]    mass: 112.411000  - symbol: Cd # 45    coordinates: [  0.252924700000000,  0.968483980000000,  0.506948360000000 ]    mass: 112.411000  - symbol: Cd # 46    coordinates: [  0.506948360000000,  0.252924700000000,  0.968483980000000 ]    mass: 112.411000  - symbol: Cd # 47    coordinates: [  0.747075300000000,  0.468483980000000,  0.993051640000000 ]    mass: 112.411000  - symbol: Cd # 48    coordinates: [  0.247075300000000,  0.031516020000000,  0.006948360000000 ]    mass: 112.411000  - symbol: Cd # 49    coordinates: [  0.993051640000000,  0.747075300000000,  0.468483980000000 ]    mass: 112.411000  - symbol: Cd # 50    coordinates: [  0.031516020000000,  0.006948360000000,  0.247075300000000 ]    mass: 112.411000  - symbol: Cd # 51    coordinates: [  0.468483980000000,  0.993051640000000,  0.747075300000000 ]    mass: 112.411000  - symbol: Cd # 52    coordinates: [  0.968483980000000,  0.506948360000000,  0.252924700000000 ]    mass: 112.411000  - symbol: Cd # 53    coordinates: [  0.468483980000000,  0.506948360000000,  0.247075300000000 ]    mass: 112.411000  - symbol: Cd # 54    coordinates: [  0.247075300000000,  0.468483980000000,  0.506948360000000 ]    mass: 112.411000  - symbol: Cd # 55    coordinates: [  0.506948360000000,  0.247075300000000,  0.468483980000000 ]    mass: 112.411000  - symbol: Cd # 56    coordinates: [  0.993051640000000,  0.752924700000000,  0.968483980000000 ]    mass: 112.411000  - symbol: Cd # 57    coordinates: [  0.747075300000000,  0.031516020000000,  0.493051640000000 ]    mass: 112.411000  - symbol: Cd # 58    coordinates: [  0.493051640000000,  0.747075300000000,  0.031516020000000 ]    mass: 112.411000  - symbol: Cd # 59    coordinates: [  0.252924700000000,  0.531516020000000,  0.006948360000000 ]    mass: 112.411000  - symbol: Cd # 60    coordinates: [  0.752924700000000,  0.968483980000000,  0.993051640000000 ]    mass: 112.411000  - symbol: Cd # 61    coordinates: [  0.006948360000000,  0.252924700000000,  0.531516020000000 ]    mass: 112.411000  - symbol: Cd # 62    coordinates: [  0.968483980000000,  0.993051640000000,  0.752924700000000 ]    mass: 112.411000  - symbol: Cd # 63    coordinates: [  0.531516020000000,  0.006948360000000,  0.252924700000000 ]    mass: 112.411000  - symbol: Cd # 64    coordinates: [  0.031516020000000,  0.493051640000000,  0.747075300000000 ]    mass: 112.411000  - symbol: Cd # 65    coordinates: [  0.721083680000000,  0.721083680000000,  0.721083680000000 ]    mass: 112.411000  - symbol: Cd # 66    coordinates: [  0.778916320000000,  0.278916320000000,  0.221083680000000 ]    mass: 112.411000  - symbol: Cd # 67    coordinates: [  0.221083680000000,  0.778916320000000,  0.278916320000000 ]    mass: 112.411000  - symbol: Cd # 68    coordinates: [  0.278916320000000,  0.221083680000000,  0.778916320000000 ]    mass: 112.411000  - symbol: Cd # 69    coordinates: [  0.278916320000000,  0.278916320000000,  0.278916320000000 ]    mass: 112.411000  - symbol: Cd # 70    coordinates: [  0.221083680000000,  0.721083680000000,  0.778916320000000 ]    mass: 112.411000  - symbol: Cd # 71    coordinates: [  0.778916320000000,  0.221083680000000,  0.721083680000000 ]    mass: 112.411000  - symbol: Cd # 72    coordinates: [  0.721083680000000,  0.778916320000000,  0.221083680000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [     0.081178008303135,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.081178008303135,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.081178008303135 ] # c*unit_cell:  lattice:  - [    12.318607230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.318607230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.318607230000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.605200260000000,  0.605200260000000,  0.605200260000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.894799740000000,  0.394799740000000,  0.105200260000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.105200260000000,  0.894799740000000,  0.394799740000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.394799740000000,  0.105200260000000,  0.894799740000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.394799740000000,  0.394799740000000,  0.394799740000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.105200260000000,  0.605200260000000,  0.894799740000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.894799740000000,  0.105200260000000,  0.605200260000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.605200260000000,  0.894799740000000,  0.105200260000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.949034990000000,  0.949034990000000,  0.949034990000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.550965010000000,  0.050965010000000,  0.449034990000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.449034990000000,  0.550965010000000,  0.050965010000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.050965010000000,  0.449034990000000,  0.550965010000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.050965010000000,  0.050965010000000,  0.050965010000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.449034990000000,  0.949034990000000,  0.550965010000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.550965010000000,  0.449034990000000,  0.949034990000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.949034990000000,  0.550965010000000,  0.449034990000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.688782990000000,  0.936799500000000,  0.763463450000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.763463450000000,  0.688782990000000,  0.936799500000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.936799500000000,  0.763463450000000,  0.688782990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.563200500000000,  0.236536550000000,  0.188782990000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.263463450000000,  0.811217010000000,  0.063200500000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.063200500000000,  0.263463450000000,  0.811217010000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.736536550000000,  0.311217010000000,  0.436799500000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.236536550000000,  0.188782990000000,  0.563200500000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.436799500000000,  0.736536550000000,  0.311217010000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.188782990000000,  0.563200500000000,  0.236536550000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.311217010000000,  0.436799500000000,  0.736536550000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.811217010000000,  0.063200500000000,  0.263463450000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.311217010000000,  0.063200500000000,  0.236536550000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.236536550000000,  0.311217010000000,  0.063200500000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.063200500000000,  0.236536550000000,  0.311217010000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.436799500000000,  0.763463450000000,  0.811217010000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.736536550000000,  0.188782990000000,  0.936799500000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.936799500000000,  0.736536550000000,  0.188782990000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.263463450000000,  0.688782990000000,  0.563200500000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.763463450000000,  0.811217010000000,  0.436799500000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.563200500000000,  0.263463450000000,  0.688782990000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.811217010000000,  0.436799500000000,  0.763463450000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.688782990000000,  0.563200500000000,  0.263463450000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.188782990000000,  0.936799500000000,  0.736536550000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.531516020000000,  0.493051640000000,  0.752924700000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.752924700000000,  0.531516020000000,  0.493051640000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.493051640000000,  0.752924700000000,  0.531516020000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 44    coordinates: [  0.006948360000000,  0.247075300000000,  0.031516020000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 45    coordinates: [  0.252924700000000,  0.968483980000000,  0.506948360000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 46    coordinates: [  0.506948360000000,  0.252924700000000,  0.968483980000000 ]    mass: 112.411000    reduced_to: 46  - symbol: Cd # 47    coordinates: [  0.747075300000000,  0.468483980000000,  0.993051640000000 ]    mass: 112.411000    reduced_to: 47  - symbol: Cd # 48    coordinates: [  0.247075300000000,  0.031516020000000,  0.006948360000000 ]    mass: 112.411000    reduced_to: 48  - symbol: Cd # 49    coordinates: [  0.993051640000000,  0.747075300000000,  0.468483980000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.031516020000000,  0.006948360000000,  0.247075300000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.468483980000000,  0.993051640000000,  0.747075300000000 ]    mass: 112.411000    reduced_to: 51  - symbol: Cd # 52    coordinates: [  0.968483980000000,  0.506948360000000,  0.252924700000000 ]    mass: 112.411000    reduced_to: 52  - symbol: Cd # 53    coordinates: [  0.468483980000000,  0.506948360000000,  0.247075300000000 ]    mass: 112.411000    reduced_to: 53  - symbol: Cd # 54    coordinates: [  0.247075300000000,  0.468483980000000,  0.506948360000000 ]    mass: 112.411000    reduced_to: 54  - symbol: Cd # 55    coordinates: [  0.506948360000000,  0.247075300000000,  0.468483980000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 56    coordinates: [  0.993051640000000,  0.752924700000000,  0.968483980000000 ]    mass: 112.411000    reduced_to: 56  - symbol: Cd # 57    coordinates: [  0.747075300000000,  0.031516020000000,  0.493051640000000 ]    mass: 112.411000    reduced_to: 57  - symbol: Cd # 58    coordinates: [  0.493051640000000,  0.747075300000000,  0.031516020000000 ]    mass: 112.411000    reduced_to: 58  - symbol: Cd # 59    coordinates: [  0.252924700000000,  0.531516020000000,  0.006948360000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 60    coordinates: [  0.752924700000000,  0.968483980000000,  0.993051640000000 ]    mass: 112.411000    reduced_to: 60  - symbol: Cd # 61    coordinates: [  0.006948360000000,  0.252924700000000,  0.531516020000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.968483980000000,  0.993051640000000,  0.752924700000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 63    coordinates: [  0.531516020000000,  0.006948360000000,  0.252924700000000 ]    mass: 112.411000    reduced_to: 63  - symbol: Cd # 64    coordinates: [  0.031516020000000,  0.493051640000000,  0.747075300000000 ]    mass: 112.411000    reduced_to: 64  - symbol: Cd # 65    coordinates: [  0.721083680000000,  0.721083680000000,  0.721083680000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 66    coordinates: [  0.778916320000000,  0.278916320000000,  0.221083680000000 ]    mass: 112.411000    reduced_to: 66  - symbol: Cd # 67    coordinates: [  0.221083680000000,  0.778916320000000,  0.278916320000000 ]    mass: 112.411000    reduced_to: 67  - symbol: Cd # 68    coordinates: [  0.278916320000000,  0.221083680000000,  0.778916320000000 ]    mass: 112.411000    reduced_to: 68  - symbol: Cd # 69    coordinates: [  0.278916320000000,  0.278916320000000,  0.278916320000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.221083680000000,  0.721083680000000,  0.778916320000000 ]    mass: 112.411000    reduced_to: 70  - symbol: Cd # 71    coordinates: [  0.778916320000000,  0.221083680000000,  0.721083680000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.721083680000000,  0.778916320000000,  0.221083680000000 ]    mass: 112.411000    reduced_to: 72supercell:  lattice:  - [    12.318607230000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.318607230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.318607230000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.605200260000000,  0.605200260000000,  0.605200260000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.894799740000000,  0.394799740000000,  0.105200260000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.105200260000000,  0.894799740000000,  0.394799740000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.394799740000000,  0.105200260000000,  0.894799740000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.394799740000000,  0.394799740000000,  0.394799740000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.105200260000000,  0.605200260000000,  0.894799740000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.894799740000000,  0.105200260000000,  0.605200260000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.605200260000000,  0.894799740000000,  0.105200260000000 ]    mass: 30.973762    reduced_to: 8  - symbol: P  # 9    coordinates: [  0.949034990000000,  0.949034990000000,  0.949034990000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.550965010000000,  0.050965010000000,  0.449034990000000 ]    mass: 30.973762    reduced_to: 10  - symbol: P  # 11    coordinates: [  0.449034990000000,  0.550965010000000,  0.050965010000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.050965010000000,  0.449034990000000,  0.550965010000000 ]    mass: 30.973762    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.050965010000000,  0.050965010000000,  0.050965010000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.449034990000000,  0.949034990000000,  0.550965010000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.550965010000000,  0.449034990000000,  0.949034990000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.949034990000000,  0.550965010000000,  0.449034990000000 ]    mass: 30.973762    reduced_to: 16  - symbol: Br # 17    coordinates: [  0.688782990000000,  0.936799500000000,  0.763463450000000 ]    mass: 79.904000    reduced_to: 17  - symbol: Br # 18    coordinates: [  0.763463450000000,  0.688782990000000,  0.936799500000000 ]    mass: 79.904000    reduced_to: 18  - symbol: Br # 19    coordinates: [  0.936799500000000,  0.763463450000000,  0.688782990000000 ]    mass: 79.904000    reduced_to: 19  - symbol: Br # 20    coordinates: [  0.563200500000000,  0.236536550000000,  0.188782990000000 ]    mass: 79.904000    reduced_to: 20  - symbol: Br # 21    coordinates: [  0.263463450000000,  0.811217010000000,  0.063200500000000 ]    mass: 79.904000    reduced_to: 21  - symbol: Br # 22    coordinates: [  0.063200500000000,  0.263463450000000,  0.811217010000000 ]    mass: 79.904000    reduced_to: 22  - symbol: Br # 23    coordinates: [  0.736536550000000,  0.311217010000000,  0.436799500000000 ]    mass: 79.904000    reduced_to: 23  - symbol: Br # 24    coordinates: [  0.236536550000000,  0.188782990000000,  0.563200500000000 ]    mass: 79.904000    reduced_to: 24  - symbol: Br # 25    coordinates: [  0.436799500000000,  0.736536550000000,  0.311217010000000 ]    mass: 79.904000    reduced_to: 25  - symbol: Br # 26    coordinates: [  0.188782990000000,  0.563200500000000,  0.236536550000000 ]    mass: 79.904000    reduced_to: 26  - symbol: Br # 27    coordinates: [  0.311217010000000,  0.436799500000000,  0.736536550000000 ]    mass: 79.904000    reduced_to: 27  - symbol: Br # 28    coordinates: [  0.811217010000000,  0.063200500000000,  0.263463450000000 ]    mass: 79.904000    reduced_to: 28  - symbol: Br # 29    coordinates: [  0.311217010000000,  0.063200500000000,  0.236536550000000 ]    mass: 79.904000    reduced_to: 29  - symbol: Br # 30    coordinates: [  0.236536550000000,  0.311217010000000,  0.063200500000000 ]    mass: 79.904000    reduced_to: 30  - symbol: Br # 31    coordinates: [  0.063200500000000,  0.236536550000000,  0.311217010000000 ]    mass: 79.904000    reduced_to: 31  - symbol: Br # 32    coordinates: [  0.436799500000000,  0.763463450000000,  0.811217010000000 ]    mass: 79.904000    reduced_to: 32  - symbol: Br # 33    coordinates: [  0.736536550000000,  0.188782990000000,  0.936799500000000 ]    mass: 79.904000    reduced_to: 33  - symbol: Br # 34    coordinates: [  0.936799500000000,  0.736536550000000,  0.188782990000000 ]    mass: 79.904000    reduced_to: 34  - symbol: Br # 35    coordinates: [  0.263463450000000,  0.688782990000000,  0.563200500000000 ]    mass: 79.904000    reduced_to: 35  - symbol: Br # 36    coordinates: [  0.763463450000000,  0.811217010000000,  0.436799500000000 ]    mass: 79.904000    reduced_to: 36  - symbol: Br # 37    coordinates: [  0.563200500000000,  0.263463450000000,  0.688782990000000 ]    mass: 79.904000    reduced_to: 37  - symbol: Br # 38    coordinates: [  0.811217010000000,  0.436799500000000,  0.763463450000000 ]    mass: 79.904000    reduced_to: 38  - symbol: Br # 39    coordinates: [  0.688782990000000,  0.563200500000000,  0.263463450000000 ]    mass: 79.904000    reduced_to: 39  - symbol: Br # 40    coordinates: [  0.188782990000000,  0.936799500000000,  0.736536550000000 ]    mass: 79.904000    reduced_to: 40  - symbol: Cd # 41    coordinates: [  0.531516020000000,  0.493051640000000,  0.752924700000000 ]    mass: 112.411000    reduced_to: 41  - symbol: Cd # 42    coordinates: [  0.752924700000000,  0.531516020000000,  0.493051640000000 ]    mass: 112.411000    reduced_to: 42  - symbol: Cd # 43    coordinates: [  0.493051640000000,  0.752924700000000,  0.531516020000000 ]    mass: 112.411000    reduced_to: 43  - symbol: Cd # 44    coordinates: [  0.006948360000000,  0.247075300000000,  0.031516020000000 ]    mass: 112.411000    reduced_to: 44  - symbol: Cd # 45    coordinates: [  0.252924700000000,  0.968483980000000,  0.506948360000000 ]    mass: 112.411000    reduced_to: 45  - symbol: Cd # 46    coordinates: [  0.506948360000000,  0.252924700000000,  0.968483980000000 ]    mass: 112.411000    reduced_to: 46  - symbol: Cd # 47    coordinates: [  0.747075300000000,  0.468483980000000,  0.993051640000000 ]    mass: 112.411000    reduced_to: 47  - symbol: Cd # 48    coordinates: [  0.247075300000000,  0.031516020000000,  0.006948360000000 ]    mass: 112.411000    reduced_to: 48  - symbol: Cd # 49    coordinates: [  0.993051640000000,  0.747075300000000,  0.468483980000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.031516020000000,  0.006948360000000,  0.247075300000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.468483980000000,  0.993051640000000,  0.747075300000000 ]    mass: 112.411000    reduced_to: 51  - symbol: Cd # 52    coordinates: [  0.968483980000000,  0.506948360000000,  0.252924700000000 ]    mass: 112.411000    reduced_to: 52  - symbol: Cd # 53    coordinates: [  0.468483980000000,  0.506948360000000,  0.247075300000000 ]    mass: 112.411000    reduced_to: 53  - symbol: Cd # 54    coordinates: [  0.247075300000000,  0.468483980000000,  0.506948360000000 ]    mass: 112.411000    reduced_to: 54  - symbol: Cd # 55    coordinates: [  0.506948360000000,  0.247075300000000,  0.468483980000000 ]    mass: 112.411000    reduced_to: 55  - symbol: Cd # 56    coordinates: [  0.993051640000000,  0.752924700000000,  0.968483980000000 ]    mass: 112.411000    reduced_to: 56  - symbol: Cd # 57    coordinates: [  0.747075300000000,  0.031516020000000,  0.493051640000000 ]    mass: 112.411000    reduced_to: 57  - symbol: Cd # 58    coordinates: [  0.493051640000000,  0.747075300000000,  0.031516020000000 ]    mass: 112.411000    reduced_to: 58  - symbol: Cd # 59    coordinates: [  0.252924700000000,  0.531516020000000,  0.006948360000000 ]    mass: 112.411000    reduced_to: 59  - symbol: Cd # 60    coordinates: [  0.752924700000000,  0.968483980000000,  0.993051640000000 ]    mass: 112.411000    reduced_to: 60  - symbol: Cd # 61    coordinates: [  0.006948360000000,  0.252924700000000,  0.531516020000000 ]    mass: 112.411000    reduced_to: 61  - symbol: Cd # 62    coordinates: [  0.968483980000000,  0.993051640000000,  0.752924700000000 ]    mass: 112.411000    reduced_to: 62  - symbol: Cd # 63    coordinates: [  0.531516020000000,  0.006948360000000,  0.252924700000000 ]    mass: 112.411000    reduced_to: 63  - symbol: Cd # 64    coordinates: [  0.031516020000000,  0.493051640000000,  0.747075300000000 ]    mass: 112.411000    reduced_to: 64  - symbol: Cd # 65    coordinates: [  0.721083680000000,  0.721083680000000,  0.721083680000000 ]    mass: 112.411000    reduced_to: 65  - symbol: Cd # 66    coordinates: [  0.778916320000000,  0.278916320000000,  0.221083680000000 ]    mass: 112.411000    reduced_to: 66  - symbol: Cd # 67    coordinates: [  0.221083680000000,  0.778916320000000,  0.278916320000000 ]    mass: 112.411000    reduced_to: 67  - symbol: Cd # 68    coordinates: [  0.278916320000000,  0.221083680000000,  0.778916320000000 ]    mass: 112.411000    reduced_to: 68  - symbol: Cd # 69    coordinates: [  0.278916320000000,  0.278916320000000,  0.278916320000000 ]    mass: 112.411000    reduced_to: 69  - symbol: Cd # 70    coordinates: [  0.221083680000000,  0.721083680000000,  0.778916320000000 ]    mass: 112.411000    reduced_to: 70  - symbol: Cd # 71    coordinates: [  0.778916320000000,  0.221083680000000,  0.721083680000000 ]    mass: 112.411000    reduced_to: 71  - symbol: Cd # 72    coordinates: [  0.721083680000000,  0.778916320000000,  0.221083680000000 ]    mass: 112.411000    reduced_to: 72displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1080028000000000,  0.0147161800000000,  0.0152247600000000 ]  - [   0.0004154200000000,  0.0004795800000000, -0.0004601200000000 ]  - [  -0.0002610200000000,  0.0004604200000000,  0.0004907300000000 ]  - [   0.0005107000000000, -0.0004908400000000,  0.0004788700000000 ]  - [   0.0006482800000000,  0.0004688200000000,  0.0004685600000000 ]  - [  -0.0001032000000000, -0.0004988500000000,  0.0004624600000000 ]  - [   0.0003704800000000, -0.0004619000000000, -0.0004497100000000 ]  - 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[   0.0001383400000000, -0.0010165900000000,  0.0004152700000000 ]  - [   0.0002113200000000,  0.0003521200000000,  0.0003488700000000 ]  - [  -0.0013691000000000, -0.0003006700000000,  0.0006165000000000 ]  - [   0.0007963700000000,  0.0002828700000000, -0.0002647000000000 ]  - [  -0.0001193700000000,  0.0005705200000000,  0.0000628800000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.1060000300000000, -0.0161015000000000, -0.0155898800000000 ]  - [   0.0004970900000000,  0.0004343000000000, -0.0004520900000000 ]  - [  -0.0006511400000000,  0.0004524300000000,  0.0004214100000000 ]  - [   0.0004038700000000, -0.0004217600000000,  0.0004335500000000 ]  - [   0.0002660200000000,  0.0004437100000000,  0.0004434500000000 ]  - [  -0.0008093400000000, -0.0004144900000000,  0.0004515300000000 ]  - [   0.0005406600000000, -0.0004510400000000, -0.0004639600000000 ]  - [  -0.0003262600000000,  0.0004631200000000, -0.0004143900000000 ]  - [  -0.0008777600000000, -0.0008114100000000, -0.0007658200000000 ]  - [   0.0007292700000000,  0.0012974500000000, -0.0008893000000000 ]  - [  -0.0007855800000000,  0.0009783100000000,  0.0005966500000000 ]  - [   0.0001711000000000, -0.0008316300000000,  0.0009468100000000 ]  - [   0.0007985900000000,  0.0007859800000000,  0.0007503300000000 ]  - [  -0.0004345500000000, -0.0015945900000000, -0.0002793500000000 ]  - [   0.0014393600000000, -0.0016227900000000, -0.0017923500000000 ]  - [  -0.0015803100000000,  0.0016687000000000,  0.0015365200000000 ]  - [   0.0002665400000000,  0.0007358300000000,  0.0002967900000000 ]  - [   0.0004417500000000, -0.0002143600000000, -0.0006129300000000 ]  - [  -0.0030429600000000, -0.0010692200000000, -0.0000361300000000 ]  - [   0.0004157000000000, -0.0004274900000000,  0.0003623800000000 ]  - [   0.0002365200000000, -0.0003651900000000,  0.0005253600000000 ]  - [  -0.0001750000000000,  0.0004745200000000, -0.0002946500000000 ]  - [  -0.0005307200000000, -0.0008385100000000, -0.0002058600000000 ]  - 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