# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f4074560-2353-4cf0-991a-07fa5ed7e5ac/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 ScBO3 / R-3c (167) / materials id 8697](https://mdr.nims.go.jp/datasets/3190f380-5dde-4e63-b96b-f65538074222)

## 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:  - [     2.382533370000002,     1.375556283333332,     5.072129929999995 ] # a  - [    -2.382533369999997,     1.375556283333332,     5.072129929999995 ] # b  - [     0.000000000000002,    -2.751112566666668,     5.072129929999995 ] # c  points:  - symbol: B  # 1    coordinates: [  0.250000000000000,  0.250000000000001,  0.250000000000000 ]    mass: 10.811000  - symbol: B  # 2    coordinates: [  0.750000000000000,  0.749999990000000,  0.750000000000000 ]    mass: 10.811000  - symbol: O  # 3    coordinates: [  0.959591490000000,  0.250000000000001,  0.540408510000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.250000000000000,  0.540408510000001,  0.959591490000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.459591490000000,  0.040408500000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.040408500000000,  0.750000000000000,  0.459591490000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.750000000000000,  0.459591490000000,  0.040408500000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.540408510000000,  0.959591490000001,  0.250000000000000 ]    mass: 15.999400  - symbol: Sc # 9    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 44.955912  - symbol: Sc # 10    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912  reciprocal_lattice: # without 2pi  - [     0.209860649297013,     0.121163102292543,     0.065718610905800 ] # a*  - [    -0.209860649297013,     0.121163102292543,     0.065718610905800 ] # b*  - [     0.000000000000000,    -0.242326204585086,     0.065718610905800 ] # c*unit_cell:  lattice:  - [     4.765066740000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.382533370000000,     4.126668850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.216389789999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 2  - symbol: B  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.709591490000000,  0.709591490000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.290408510000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.376258160000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.957075170000000,  0.623741840000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.666666670000000,  0.042924830000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.290408510000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.376258160000000,  0.042924830000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.666666670000000,  0.623741840000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.042924830000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.623741840000000,  0.957075170000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.333333330000000,  0.376258160000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.957075170000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.042924830000000,  0.376258160000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.333333330000000,  0.957075170000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.709591490000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.290408510000000,  0.290408510000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.709591490000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.623741840000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Sc # 25    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 26  - symbol: Sc # 27    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 28    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 26  - symbol: Sc # 29    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 25  - symbol: Sc # 30    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 26supercell:  lattice:  - [     9.530133480000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -4.765066740000000,     8.253337699999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.216389789999999 ] # c  points:  - symbol: B  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 5    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 6    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 7    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 8    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 10.811000    reduced_to: 1  - symbol: B  # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: B  # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 10.811000    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.354795745000000,  0.354795745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.854795745000000,  0.354795745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.354795745000000,  0.854795745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.854795745000000,  0.854795745000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.145204255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.145204255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.645204255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.645204255000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.188129080000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.688129080000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.188129080000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.688129080000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.478537585000000,  0.311870920000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.978537585000000,  0.311870920000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.478537585000000,  0.811870920000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.978537585000000,  0.811870920000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.333333335000000,  0.021462415000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.833333335000000,  0.021462415000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.333333335000000,  0.521462415000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.833333335000000,  0.521462415000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 41  - 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symbol: O  # 61    coordinates: [  0.311870920000000,  0.478537585000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.811870920000000,  0.478537585000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.311870920000000,  0.978537585000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 64    coordinates: [  0.811870920000000,  0.978537585000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 65    coordinates: [  0.166666665000000,  0.188129080000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.666666665000000,  0.188129080000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.166666665000000,  0.688129080000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 68    coordinates: [  0.666666665000000,  0.688129080000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 69    coordinates: [  0.478537585000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.978537585000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.478537585000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.978537585000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.021462415000000,  0.188129080000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.521462415000000,  0.188129080000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.021462415000000,  0.688129080000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.521462415000000,  0.688129080000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.166666665000000,  0.478537585000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.666666665000000,  0.478537585000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.166666665000000,  0.978537585000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.666666665000000,  0.978537585000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.354795745000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.854795745000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 83    coordinates: [  0.354795745000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 84    coordinates: [  0.854795745000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 85    coordinates: [  0.145204255000000,  0.145204255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.645204255000000,  0.145204255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.145204255000000,  0.645204255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.645204255000000,  0.645204255000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.000000000000000,  0.354795745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.500000000000000,  0.354795745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 91    coordinates: [  0.000000000000000,  0.854795745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.500000000000000,  0.854795745000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 93    coordinates: [  0.311870920000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.811870920000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 95    coordinates: [  0.311870920000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.811870920000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Sc # 97    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 98    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 99    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 100    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 109    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 110    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 111    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 112    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 113    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 114    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 115    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 116    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 44.955912    reduced_to: 97  - symbol: Sc # 117    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 118    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 119    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 101  - symbol: Sc # 120    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 44.955912    reduced_to: 101born_effective_charge:- # 1 (B)  - [  3.077679480000000,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.077679480000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.857280260000000 ]- # 2 (B)  - [  3.077679480000001,  0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  3.077679480000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.857280260000000 ]- # 3 (O)  - [ -2.169467180000000, -0.360352800000000, -0.595824260000000 ]  - [ -0.360352800000000, -2.585566760000000,  0.343999290000000 ]  - [ -0.588511300000000,  0.339777160000000, -1.685720040000000 ]- # 4 (O)  - [ -2.169467185875146,  0.360352803816704,  0.595824254199359 ]  - [  0.360352802967332, -2.585566754124853,  0.343999300047004 ]  - [  0.588511302012336,  0.339777156514533, -1.685720040000001 ]- # 5 (O)  - [ -2.793616544124853, -0.000000003179674,  0.000000005800641 ]  - [ -0.000000003604361, -1.961417395875146, -0.687998590047004 ]  - [ -0.000000002012335, -0.679554316514533, -1.685720040000001 ]- # 6 (O)  - [ -2.169467180000000, -0.360352800000000, -0.595824260000000 ]  - [ -0.360352800000000, -2.585566760000000,  0.343999290000000 ]  - [ -0.588511300000000,  0.339777160000000, -1.685720040000000 ]- # 7 (O)  - [ -2.169467185875146,  0.360352803816704,  0.595824254199359 ]  - [  0.360352802967332, -2.585566754124853,  0.343999300047004 ]  - [  0.588511302012336,  0.339777156514533, -1.685720040000001 ]- # 8 (O)  - [ -2.793616544124853, -0.000000003179674,  0.000000005800641 ]  - [ -0.000000003604361, -1.961417395875146, -0.687998590047004 ]  - [ -0.000000002012335, -0.679554316514533, -1.685720040000001 ]- # 9 (Sc)  - [  4.054871420000000, -0.072840220000000, -0.000000000000000 ]  - [  0.072840230000000,  4.054871420000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  4.199879860000000 ]- # 10 (Sc)  - [  4.054871415632701,  0.072840227564383,  0.000000000000000 ]  - [ -0.072840222435617,  4.054871424367299,  0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  4.199879860000000 ]dielectric_constant:  - [  4.078193160000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  4.078193160000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.705575270000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.4791977700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0116671600000000,  0.0000000000000000,  0.0000000000000000 ]  - 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