# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd6dd79c-0aad-4a1f-be08-a874f24fbe92/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 AlBO3 / R-3c (167) / materials id 8110](https://mdr.nims.go.jp/datasets/dfdd2057-dc7b-4133-a6e4-a6ace70bf50f)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     2.238853920000002,     1.292602916666665,     4.573975663333329 ] # a  - [    -2.238853919999998,     1.292602916666665,     4.573975663333329 ] # b  - [     0.000000000000002,    -2.585205833333335,     4.573975663333329 ] # c  points:  - symbol: B  # 1    coordinates: [  0.750000000000000,  0.750000010000001,  0.750000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.250000000000000,  0.249999990000002,  0.250000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.440976050000000,  0.750000000000001,  0.059023960000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.059023960000000,  0.440976050000001,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.940976040000002,  0.559023950000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.559023950000000,  0.250000000000002,  0.940976040000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.940976040000000,  0.559023950000002,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.059023960000001,  0.440976050000000 ]    mass: 15.999400  - symbol: Al # 9    coordinates: [  0.500000000000000,  0.500000000000001,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 10    coordinates: [  0.000000000000000,  0.999999990000001,  0.000000000000000 ]    mass: 26.981539  reciprocal_lattice: # without 2pi  - [     0.223328550171777,     0.128938798232378,     0.072876061848220 ] # a*  - [    -0.223328550171777,     0.128938798232378,     0.072876061848220 ] # b*  - [    -0.000000000000000,    -0.257877596464756,     0.072876061848220 ] # c*unit_cell:  lattice:  - [     4.477707840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.238853920000000,     3.877808750000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.721926990000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.024309380000000,  0.357642710000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.642357290000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.666666670000000,  0.024309380000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.975690620000000,  0.642357290000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.357642710000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.333333330000000,  0.975690620000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.690976050000000,  0.690976050000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.309023950000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.333333330000000,  0.357642710000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.642357290000000,  0.975690620000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.024309380000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.309023950000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.357642710000000,  0.024309380000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.975690620000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.690976050000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.309023950000000,  0.309023950000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.690976050000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.666666670000000,  0.642357290000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Al # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 26  - symbol: Al # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 25  - symbol: Al # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 26supercell:  lattice:  - [     8.955415680000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.477707840000000,     7.755617500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    13.721926990000000 ] # c  points:  - symbol: B  # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.012154690000000,  0.178821355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.512154690000000,  0.178821355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.012154690000000,  0.678821355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.512154690000000,  0.678821355000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.321178645000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.821178645000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.321178645000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.821178645000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.333333335000000,  0.012154690000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.833333335000000,  0.012154690000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.333333335000000,  0.512154690000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.833333335000000,  0.512154690000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.487845310000000,  0.321178645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.987845310000000,  0.321178645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.487845310000000,  0.821178645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.987845310000000,  0.821178645000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.178821355000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.678821355000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.178821355000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.678821355000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.166666665000000,  0.487845310000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.666666665000000,  0.487845310000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.166666665000000,  0.987845310000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.666666665000000,  0.987845310000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.345488025000000,  0.345488025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.845488025000000,  0.345488025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.345488025000000,  0.845488025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.845488025000000,  0.845488025000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 53    coordinates: [  0.154511975000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 54    coordinates: [  0.654511975000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 55    coordinates: [  0.154511975000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 56    coordinates: [  0.654511975000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 57    coordinates: [  0.166666665000000,  0.178821355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.666666665000000,  0.178821355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.166666665000000,  0.678821355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 60    coordinates: [  0.666666665000000,  0.678821355000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 61    coordinates: [  0.321178645000000,  0.487845310000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.821178645000000,  0.487845310000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.321178645000000,  0.987845310000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.821178645000000,  0.987845310000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.012154690000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.512154690000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.012154690000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.512154690000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.154511975000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.154511975000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.654511975000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.654511975000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.178821355000000,  0.012154690000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.678821355000000,  0.012154690000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.178821355000000,  0.512154690000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.678821355000000,  0.512154690000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.487845310000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.987845310000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.487845310000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.987845310000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.345488025000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.500000000000000,  0.345488025000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.845488025000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 84    coordinates: [  0.500000000000000,  0.845488025000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 85    coordinates: [  0.154511975000000,  0.154511975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.654511975000000,  0.154511975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.154511975000000,  0.654511975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.654511975000000,  0.654511975000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.345488025000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.845488025000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 91    coordinates: [  0.345488025000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.845488025000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 93    coordinates: [  0.333333335000000,  0.321178645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.833333335000000,  0.321178645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 95    coordinates: [  0.333333335000000,  0.821178645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.833333335000000,  0.821178645000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Al # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 113    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 114    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 115    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 116    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 26.981539    reduced_to: 97  - symbol: Al # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 101  - symbol: Al # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 101born_effective_charge:- # 1 (B)  - [  2.734776540000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  2.734776540000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.326900590000000 ]- # 2 (B)  - [  2.734776540000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  2.734776540000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.326900590000000 ]- # 3 (O)  - [ -1.792794160000000, -0.323709580000000, -0.243318680000000 ]  - [ -0.323709590000000, -2.166581790000000,  0.140480110000000 ]  - [ -0.192076330000000,  0.110895320000000, -1.467734120000000 ]- # 4 (O)  - [ -2.353475606558518,  0.000000006720833, -0.000000004294996 ]  - [ -0.000000004921211, -1.605900343441482, -0.280960212560849 ]  - [  0.000000000962777, -0.221790641667577, -1.467734120000000 ]- # 5 (O)  - [ -1.792794158441481,  0.323709590742233,  0.243318684294996 ]  - [  0.323709577458145, -2.166581791558518,  0.140480102560849 ]  - [  0.192076329037224,  0.110895321667577, -1.467734120000000 ]- # 6 (O)  - [ -1.792794160000000, -0.323709580000000, -0.243318680000000 ]  - [ -0.323709590000000, -2.166581790000000,  0.140480110000000 ]  - [ -0.192076330000000,  0.110895320000000, -1.467734120000000 ]- # 7 (O)  - [ -2.353475606558518,  0.000000006720833, -0.000000004294996 ]  - [ -0.000000004921211, -1.605900343441482, -0.280960212560849 ]  - [  0.000000000962777, -0.221790641667577, -1.467734120000000 ]- # 8 (O)  - [ -1.792794158441481,  0.323709590742233,  0.243318684294996 ]  - [  0.323709577458145, -2.166581791558518,  0.140480102560849 ]  - [  0.192076329037224,  0.110895321667577, -1.467734120000000 ]- # 9 (Al)  - [  3.204287380000000,  0.242234820000000,  0.000000000000000 ]  - [ -0.242234820000000,  3.204287380000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  3.076301770000000 ]- # 10 (Al)  - [  3.204287380532067, -0.242234820921567, -0.000000000000000 ]  - [  0.242234819078433,  3.204287379467933, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.076301770000000 ]dielectric_constant:  - [  3.346620620000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.346620620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.062795840000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.5146435400000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0147149000000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[   0.0004972100000000,  0.0003054400000000,  0.0000009900000000 ]  - [  -0.0077149600000000,  0.0001136500000000, -0.0000166500000000 ]  - [   0.0053607200000000, -0.0001042100000000,  0.0013085500000000 ]  - [   0.0004169600000000, -0.0026223500000000, -0.0002039000000000 ]  - [   0.0007084200000000,  0.0029224800000000, -0.0011009300000000 ]  - [  -0.0077149600000000, -0.0001136500000000,  0.0000166500000000 ]  - [   0.0053607200000000,  0.0001042100000000, -0.0013085500000000 ]  - [   0.0007084200000000, -0.0029224800000000,  0.0011009300000000 ]  - [   0.0004169600000000,  0.0026223500000000,  0.0002039000000000 ]  - [  -0.0005486700000000,  0.0000848600000000, -0.0000057600000000 ]  - [   0.0004972100000000, -0.0003054400000000, -0.0000009900000000 ]  - [  -0.0000207700000000, -0.0002610500000000,  0.0006642900000000 ]  - [   0.0000155200000000,  0.0003692300000000, -0.0006605400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.4965262600000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0147692300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0052136300000000,  0.0054641900000000,  0.0004425900000000 ]  - [  -0.0052136300000000, -0.0054641900000000, -0.0004425900000000 ]  - [  -0.0024767500000000,  0.0082664800000000, -0.0081924100000000 ]  - [  -0.0075517400000000, -0.0053654200000000,  0.0040582900000000 ]  - [   0.0067738900000000, -0.0029436900000000,  0.0041191400000000 ]  - [  -0.0017044100000000,  0.0000091300000000, -0.0000006600000000 ]  - [   0.0013898400000000, -0.0000672300000000, -0.0001924800000000 ]  - [  -0.0011246000000000,  0.0006145700000000,  0.0000009100000000 ]  - [  -0.0000475600000000,  0.0007700900000000,  0.0010175500000000 ]  - [  -0.0000507500000000, -0.0008953600000000, -0.0008253100000000 ]  - [   0.0005874900000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0006392200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000106800000000,  0.0003777600000000, -0.0000293000000000 ]  - 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