# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e800926e-100a-4924-b77c-f4271f6b52e9/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 RbNO3 / R-3c (167) / materials id 38220](https://mdr.nims.go.jp/datasets/5102035f-1d78-4285-bab5-2cf782edebcd)

## 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:  - [     2.900981110000003,     1.674882229999998,     6.811896593333326 ] # a  - [    -2.900981109999997,     1.674882229999998,     6.811896593333326 ] # b  - [     0.000000000000003,    -3.349764460000002,     6.811896593333326 ] # c  points:  - symbol: N  # 1    coordinates: [  0.750000000000000,  0.750000000000002,  0.750000000000000 ]    mass: 14.006700  - symbol: N  # 2    coordinates: [  0.250000000000000,  0.250000010000003,  0.250000000000000 ]    mass: 14.006700  - symbol: O  # 3    coordinates: [  0.532383680000000,  0.967616320000002,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.532383680000002,  0.967616320000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.467616330000003,  0.032383680000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.467616330000000,  0.032383680000003,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.032383680000000,  0.250000000000003,  0.467616330000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.967616320000000,  0.750000000000002,  0.532383680000000 ]    mass: 15.999400  - symbol: Rb # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.500000000000000,  0.499999990000002,  0.500000000000000 ]    mass: 85.467800  reciprocal_lattice: # without 2pi  - [     0.172355482866278,     0.099509484118574,     0.048933997861852 ] # a*  - [    -0.172355482866278,     0.099509484118574,     0.048933997861853 ] # b*  - [     0.000000000000000,    -0.199018968237148,     0.048933997861852 ] # c*unit_cell:  lattice:  - [     5.801962220000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.900981110000000,     5.024646690000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.435689780000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 2  - symbol: N  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 2  - symbol: O  # 7    coordinates: [  0.782383680000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.000000000000000,  0.782383680000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.333333330000000,  0.884282990000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.550949660000000,  0.666666670000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.115717010000000,  0.449050340000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.217616320000000,  0.217616320000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.449050340000000,  0.333333330000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 14    coordinates: [  0.666666670000000,  0.115717010000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 15    coordinates: [  0.000000000000000,  0.217616320000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 16    coordinates: [  0.217616320000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 17    coordinates: [  0.782383680000000,  0.782383680000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 18    coordinates: [  0.884282990000000,  0.550949660000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 19    coordinates: [  0.115717010000000,  0.666666670000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 20    coordinates: [  0.333333330000000,  0.449050340000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 21    coordinates: [  0.666666670000000,  0.550949660000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 22    coordinates: [  0.884282990000000,  0.333333330000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 23    coordinates: [  0.449050340000000,  0.115717010000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 24    coordinates: [  0.550949660000000,  0.884282990000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 12  - symbol: Rb # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 26    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 27    coordinates: [  0.666666670000000,  0.333333330000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 26  - symbol: Rb # 29    coordinates: [  0.333333330000000,  0.666666670000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 25  - symbol: Rb # 30    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 26supercell:  lattice:  - [    11.603924440000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.801962220000000,    10.049293380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.435689780000001 ] # c  points:  - symbol: N  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.916666670000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.083333330000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 15    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 16    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.416666670000000 ]    mass: 14.006700    reduced_to: 1  - symbol: N  # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 5  - symbol: N  # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.583333330000000 ]    mass: 14.006700    reduced_to: 5  - symbol: O  # 25    coordinates: [  0.391191840000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.891191840000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.391191840000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.891191840000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.000000000000000,  0.391191840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.500000000000000,  0.391191840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.000000000000000,  0.891191840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 32    coordinates: [  0.500000000000000,  0.891191840000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 33    coordinates: [  0.166666665000000,  0.442141495000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.666666665000000,  0.442141495000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.166666665000000,  0.942141495000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.666666665000000,  0.942141495000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.275474830000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.775474830000000,  0.333333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.275474830000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 40    coordinates: [  0.775474830000000,  0.833333335000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 41    coordinates: [  0.057858505000000,  0.224525170000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.557858505000000,  0.224525170000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.057858505000000,  0.724525170000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.557858505000000,  0.724525170000000,  0.916666670000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.108808160000000,  0.108808160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.608808160000000,  0.108808160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.108808160000000,  0.608808160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 48    coordinates: [  0.608808160000000,  0.608808160000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.224525170000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 50    coordinates: [  0.724525170000000,  0.166666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 51    coordinates: [  0.224525170000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 52    coordinates: [  0.724525170000000,  0.666666665000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 25  - 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symbol: O  # 69    coordinates: [  0.442141495000000,  0.275474830000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.942141495000000,  0.275474830000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.442141495000000,  0.775474830000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 72    coordinates: [  0.942141495000000,  0.775474830000000,  0.083333330000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 73    coordinates: [  0.057858505000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 74    coordinates: [  0.557858505000000,  0.333333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 75    coordinates: [  0.057858505000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 76    coordinates: [  0.557858505000000,  0.833333335000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 77    coordinates: [  0.166666665000000,  0.224525170000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 78    coordinates: [  0.666666665000000,  0.224525170000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 79    coordinates: [  0.166666665000000,  0.724525170000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 80    coordinates: [  0.666666665000000,  0.724525170000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 81    coordinates: [  0.333333335000000,  0.275474830000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 82    coordinates: [  0.833333335000000,  0.275474830000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 83    coordinates: [  0.333333335000000,  0.775474830000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 84    coordinates: [  0.833333335000000,  0.775474830000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 85    coordinates: [  0.442141495000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 86    coordinates: [  0.942141495000000,  0.166666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 87    coordinates: [  0.442141495000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 88    coordinates: [  0.942141495000000,  0.666666665000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 89    coordinates: [  0.224525170000000,  0.057858505000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 90    coordinates: [  0.724525170000000,  0.057858505000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 91    coordinates: [  0.224525170000000,  0.557858505000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 92    coordinates: [  0.724525170000000,  0.557858505000000,  0.583333330000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 93    coordinates: [  0.275474830000000,  0.442141495000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 94    coordinates: [  0.775474830000000,  0.442141495000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 95    coordinates: [  0.275474830000000,  0.942141495000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 96    coordinates: [  0.775474830000000,  0.942141495000000,  0.416666670000000 ]    mass: 15.999400    reduced_to: 45  - symbol: Rb # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 101    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 102    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 103    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 104    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 105    coordinates: [  0.333333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 106    coordinates: [  0.833333335000000,  0.166666665000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 107    coordinates: [  0.333333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 108    coordinates: [  0.833333335000000,  0.666666665000000,  0.333333330000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 113    coordinates: [  0.166666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 114    coordinates: [  0.666666665000000,  0.333333335000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 115    coordinates: [  0.166666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 116    coordinates: [  0.666666665000000,  0.833333335000000,  0.666666670000000 ]    mass: 85.467800    reduced_to: 97  - symbol: Rb # 117    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 118    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 119    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 101  - symbol: Rb # 120    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 85.467800    reduced_to: 101born_effective_charge:- # 1 (N)  - [  2.793719360000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.793719360000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.071483590000000 ]- # 2 (N)  - [  2.793719360000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  2.793719360000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  0.071483590000000 ]- # 3 (O)  - [ -1.992577530000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.708096200000000, -0.069759810000000 ]  - [  0.000000000000000, -0.065309630000000, -0.418673720000000 ]- # 4 (O)  - [ -1.029216532500000,  0.556196732969359,  0.060413767811733 ]  - [  0.556196729497464, -1.671457197500000,  0.034879905000000 ]  - [  0.056559798515234,  0.032654814999999, -0.418673720000000 ]- # 5 (O)  - [ -1.029216532500000,  0.556196732969359,  0.060413767811733 ]  - [  0.556196729497464, -1.671457197500000,  0.034879905000000 ]  - [  0.056559798515234,  0.032654814999999, -0.418673720000000 ]- # 6 (O)  - [ -1.992577530000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.708096200000000, -0.069759810000000 ]  - [  0.000000000000000, -0.065309630000000, -0.418673720000000 ]- # 7 (O)  - [ -1.029216532500000, -0.556196732969359, -0.060413767811733 ]  - [ -0.556196729497464, -1.671457197500000,  0.034879905000000 ]  - [ -0.056559798515233,  0.032654815000000, -0.418673720000000 ]- # 8 (O)  - [ -1.029216532500000, -0.556196732969359, -0.060413767811733 ]  - [ -0.556196729497464, -1.671457197500000,  0.034879905000000 ]  - [ -0.056559798515233,  0.032654815000000, -0.418673720000000 ]- # 9 (Rb)  - [  1.257291240000000,  0.094414950000000, -0.000000000000000 ]  - [ -0.094414960000000,  1.257291240000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.184537560000000 ]- # 10 (Rb)  - [  1.257291244585326, -0.094414957942018,  0.000000000000000 ]  - [  0.094414952057982,  1.257291235414674,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.184537560000000 ]dielectric_constant:  - [  2.231037250000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  2.231037250000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.735796490000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.7132730500000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0094062300000000,  0.0000000000000000,  0.0000000000000000 ]  - 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[  -0.0000379300000000,  0.0000010600000000, -0.0000052900000000 ]  - [  -0.0000379300000000, -0.0000010600000000,  0.0000052900000000 ]  - [   0.0000366500000000, -0.0000147000000000, -0.0000021900000000 ]  - [   0.0000058600000000, -0.0000146700000000,  0.0000754800000000 ]  - [  -0.0000040100000000,  0.0000301900000000, -0.0000875700000000 ]  - [  -0.0034273000000000,  0.0006367700000000, -0.0014867000000000 ]  - [   0.0010941800000000, -0.0004671500000000, -0.0000037300000000 ]  - [   0.0058904200000000, -0.0036035600000000, -0.0040955400000000 ]  - [   0.0048669200000000,  0.0065766000000000,  0.0055320300000000 ]  - [  -0.0011060100000000,  0.0000728500000000,  0.0000037300000000 ]  - [   0.0008465500000000, -0.0000591000000000,  0.0001209200000000 ]  - [  -0.0000302400000000, -0.0004892800000000,  0.0000502400000000 ]  - [   0.0000362600000000,  0.0004846800000000, -0.0001720400000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.7431249400000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0093941500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0018015300000000,  0.0043987700000000,  0.0000283300000000 ]  - [  -0.0018015300000000, -0.0043987700000000, -0.0000283300000000 ]  - [   0.0031022200000000,  0.0007866200000000, -0.0005330700000000 ]  - [  -0.0033397400000000,  0.0000065800000000,  0.0000007800000000 ]  - [  -0.0032604800000000,  0.0028697200000000, -0.0002366200000000 ]  - [  -0.0018725400000000, -0.0036809000000000,  0.0007756000000000 ]  - [  -0.0000001800000000, -0.0002035600000000, -0.0000711300000000 ]  - [   0.0000008700000000,  0.0003316900000000,  0.0000874600000000 ]  - [  -0.0004393800000000, -0.0001794100000000, -0.0000002100000000 ]  - [   0.0004649300000000,  0.0000649100000000, -0.0000168500000000 ]  - [   0.0000956500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001085000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000014600000000,  0.0000614100000000,  0.0000011200000000 ]  - 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