# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f57b183b-05c0-4d04-9010-f2552fe56b98/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 K3InP2 / Ibam (72) / materials id 20256](https://mdr.nims.go.jp/datasets/71b61fbb-0378-4657-a235-6b80da4fcf7a)

## 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: "Ibam"  number: 72  Hall_symbol: "-I 2 2c"primitive_matrix:- [ -0.500000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000, -0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000, -0.500000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   3 ]primitive_cell:  lattice:  - [    -3.823106570000000,     7.213550790000000,     3.383174975000000 ] # a  - [     3.823106570000000,    -7.213550790000000,     3.383174975000000 ] # b  - [     3.823106570000000,     7.213550790000000,    -3.383174975000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.403011240000000,  0.689806110000000,  0.092817350000000 ]    mass: 30.973762  - symbol: P  # 2    coordinates: [  0.596988760000000,  0.310193890000000,  0.907182650000000 ]    mass: 30.973762  - symbol: P  # 3    coordinates: [  0.096988760000000,  0.189806110000000,  0.286794870000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.903011240000000,  0.810193890000000,  0.713205130000000 ]    mass: 30.973762  - symbol: K  # 5    coordinates: [  0.814931550000000,  0.196400490000000,  0.011332040000000 ]    mass: 39.098300  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 7    coordinates: [  0.314931550000000,  0.303599510000000,  0.618531060000000 ]    mass: 39.098300  - symbol: K  # 8    coordinates: [  0.685068450000000,  0.696400490000000,  0.381468940000000 ]    mass: 39.098300  - symbol: K  # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 10    coordinates: [  0.185068450000000,  0.803599510000000,  0.988667960000000 ]    mass: 39.098300  - symbol: In # 11    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.000000000000000,     0.069313991757449,     0.147790168612252 ] # a*  - [     0.130783694057474,     0.000000000000000,     0.147790168612252 ] # b*  - [     0.130783694057474,     0.069313991757449,     0.000000000000000 ] # c*unit_cell:  lattice:  - [     7.646213140000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.427101580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.766349950000000 ] # c  points:  - symbol: P  # 1    coordinates: [  0.689806110000000,  0.403011240000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.810193890000000,  0.096988760000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.189806110000000,  0.096988760000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.310193890000000,  0.403011240000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.189806110000000,  0.903011240000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.310193890000000,  0.596988760000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 2  - symbol: P  # 7    coordinates: [  0.689806110000000,  0.596988760000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 8    coordinates: [  0.810193890000000,  0.903011240000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 4  - symbol: K  # 9    coordinates: [  0.696400490000000,  0.314931550000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 11    coordinates: [  0.303599510000000,  0.314931550000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 12    coordinates: [  0.196400490000000,  0.185068450000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.803599510000000,  0.185068450000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: K  # 15    coordinates: [  0.196400490000000,  0.814931550000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 10  - symbol: K  # 17    coordinates: [  0.803599510000000,  0.814931550000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 11  - symbol: K  # 18    coordinates: [  0.696400490000000,  0.685068450000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 12  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 20    coordinates: [  0.303599510000000,  0.685068450000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 14  - symbol: In # 21    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 22  - symbol: In # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 21  - symbol: In # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 22supercell:  lattice:  - [    15.292426280000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.427101580000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.299049850000003 ] # c  points:  - symbol: P  # 1    coordinates: [  0.344903055000000,  0.403011240000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 2    coordinates: [  0.844903055000000,  0.403011240000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 3    coordinates: [  0.344903055000000,  0.403011240000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 4    coordinates: [  0.844903055000000,  0.403011240000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 5    coordinates: [  0.344903055000000,  0.403011240000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 6    coordinates: [  0.844903055000000,  0.403011240000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 7    coordinates: [  0.405096945000000,  0.096988760000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.905096945000000,  0.096988760000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.405096945000000,  0.096988760000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 10    coordinates: [  0.905096945000000,  0.096988760000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 11    coordinates: [  0.405096945000000,  0.096988760000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 12    coordinates: [  0.905096945000000,  0.096988760000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 13    coordinates: [  0.094903055000000,  0.096988760000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.594903055000000,  0.096988760000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.094903055000000,  0.096988760000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.594903055000000,  0.096988760000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 17    coordinates: [  0.094903055000000,  0.096988760000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 18    coordinates: [  0.594903055000000,  0.096988760000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 19    coordinates: [  0.155096945000000,  0.403011240000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 20    coordinates: [  0.655096945000000,  0.403011240000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 21    coordinates: [  0.155096945000000,  0.403011240000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 22    coordinates: [  0.655096945000000,  0.403011240000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 23    coordinates: [  0.155096945000000,  0.403011240000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 24    coordinates: [  0.655096945000000,  0.403011240000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 25    coordinates: [  0.094903055000000,  0.903011240000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 26    coordinates: [  0.594903055000000,  0.903011240000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 27    coordinates: [  0.094903055000000,  0.903011240000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 28    coordinates: [  0.594903055000000,  0.903011240000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 29    coordinates: [  0.094903055000000,  0.903011240000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 30    coordinates: [  0.594903055000000,  0.903011240000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 1  - symbol: P  # 31    coordinates: [  0.155096945000000,  0.596988760000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 32    coordinates: [  0.655096945000000,  0.596988760000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 33    coordinates: [  0.155096945000000,  0.596988760000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 34    coordinates: [  0.655096945000000,  0.596988760000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 35    coordinates: [  0.155096945000000,  0.596988760000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 36    coordinates: [  0.655096945000000,  0.596988760000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 37    coordinates: [  0.344903055000000,  0.596988760000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 38    coordinates: [  0.844903055000000,  0.596988760000000,  0.166666666666667 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 39    coordinates: [  0.344903055000000,  0.596988760000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 40    coordinates: [  0.844903055000000,  0.596988760000000,  0.500000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 41    coordinates: [  0.344903055000000,  0.596988760000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 42    coordinates: [  0.844903055000000,  0.596988760000000,  0.833333333333333 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 43    coordinates: [  0.405096945000000,  0.903011240000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 44    coordinates: [  0.905096945000000,  0.903011240000000,  0.000000000000000 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 45    coordinates: [  0.405096945000000,  0.903011240000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 46    coordinates: [  0.905096945000000,  0.903011240000000,  0.333333333333333 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 47    coordinates: [  0.405096945000000,  0.903011240000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 19  - symbol: P  # 48    coordinates: [  0.905096945000000,  0.903011240000000,  0.666666666666667 ]    mass: 30.973762    reduced_to: 19  - symbol: K  # 49    coordinates: [  0.348200245000000,  0.314931550000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.848200245000000,  0.314931550000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 51    coordinates: [  0.348200245000000,  0.314931550000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.848200245000000,  0.314931550000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 53    coordinates: [  0.348200245000000,  0.314931550000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.848200245000000,  0.314931550000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 57    coordinates: [  0.000000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 58    coordinates: [  0.500000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 59    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 60    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 61    coordinates: [  0.151799755000000,  0.314931550000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 62    coordinates: [  0.651799755000000,  0.314931550000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 63    coordinates: [  0.151799755000000,  0.314931550000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 64    coordinates: [  0.651799755000000,  0.314931550000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 65    coordinates: [  0.151799755000000,  0.314931550000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 66    coordinates: [  0.651799755000000,  0.314931550000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 67    coordinates: [  0.098200245000000,  0.185068450000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 68    coordinates: [  0.598200245000000,  0.185068450000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 69    coordinates: [  0.098200245000000,  0.185068450000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 70    coordinates: [  0.598200245000000,  0.185068450000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 71    coordinates: [  0.098200245000000,  0.185068450000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 72    coordinates: [  0.598200245000000,  0.185068450000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 73    coordinates: [  0.250000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 74    coordinates: [  0.750000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 75    coordinates: [  0.250000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 76    coordinates: [  0.750000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 77    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 78    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 79    coordinates: [  0.401799755000000,  0.185068450000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 80    coordinates: [  0.901799755000000,  0.185068450000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 81    coordinates: [  0.401799755000000,  0.185068450000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 82    coordinates: [  0.901799755000000,  0.185068450000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 83    coordinates: [  0.401799755000000,  0.185068450000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 84    coordinates: [  0.901799755000000,  0.185068450000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 85    coordinates: [  0.098200245000000,  0.814931550000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 86    coordinates: [  0.598200245000000,  0.814931550000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 87    coordinates: [  0.098200245000000,  0.814931550000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 88    coordinates: [  0.598200245000000,  0.814931550000000,  0.333333333333333 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 89    coordinates: [  0.098200245000000,  0.814931550000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 90    coordinates: [  0.598200245000000,  0.814931550000000,  0.666666666666667 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 91    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 92    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 93    coordinates: [  0.250000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 94    coordinates: [  0.750000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 95    coordinates: [  0.250000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 96    coordinates: [  0.750000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 55  - symbol: K  # 97    coordinates: [  0.401799755000000,  0.814931550000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 98    coordinates: [  0.901799755000000,  0.814931550000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 99    coordinates: [  0.401799755000000,  0.814931550000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 100    coordinates: [  0.901799755000000,  0.814931550000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 101    coordinates: [  0.401799755000000,  0.814931550000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 102    coordinates: [  0.901799755000000,  0.814931550000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 61  - symbol: K  # 103    coordinates: [  0.348200245000000,  0.685068450000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 67  - symbol: K  # 104    coordinates: [  0.848200245000000,  0.685068450000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 67  - 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symbol: K  # 113    coordinates: [  0.000000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 114    coordinates: [  0.500000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 39.098300    reduced_to: 73  - symbol: K  # 115    coordinates: [  0.151799755000000,  0.685068450000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 116    coordinates: [  0.651799755000000,  0.685068450000000,  0.166666666666667 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 117    coordinates: [  0.151799755000000,  0.685068450000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 118    coordinates: [  0.651799755000000,  0.685068450000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 119    coordinates: [  0.151799755000000,  0.685068450000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 79  - symbol: K  # 120    coordinates: [  0.651799755000000,  0.685068450000000,  0.833333333333333 ]    mass: 39.098300    reduced_to: 79  - symbol: In # 121    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 122    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 123    coordinates: [  0.250000000000000,  0.500000000000000,  0.583333333333333 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 124    coordinates: [  0.750000000000000,  0.500000000000000,  0.583333333333333 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 125    coordinates: [  0.250000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 126    coordinates: [  0.750000000000000,  0.500000000000000,  0.916666666666667 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 127    coordinates: [  0.250000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 128    coordinates: [  0.750000000000000,  0.500000000000000,  0.083333333333333 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 129    coordinates: [  0.250000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 130    coordinates: [  0.750000000000000,  0.500000000000000,  0.416666666666667 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 131    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 132    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 133    coordinates: [  0.000000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 134    coordinates: [  0.500000000000000,  0.000000000000000,  0.083333333333333 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 135    coordinates: [  0.000000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 136    coordinates: [  0.500000000000000,  0.000000000000000,  0.416666666666667 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 137    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 138    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 114.818000    reduced_to: 121  - symbol: In # 139    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 140    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 141    coordinates: [  0.000000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 142    coordinates: [  0.500000000000000,  0.000000000000000,  0.583333333333333 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 143    coordinates: [  0.000000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 114.818000    reduced_to: 127  - symbol: In # 144    coordinates: [  0.500000000000000,  0.000000000000000,  0.916666666666667 ]    mass: 114.818000    reduced_to: 127born_effective_charge:- # 1 (P)  - [ -2.458460190000000,  0.669495230000000, -0.000000000000000 ]  - [  0.674473110000000, -2.144792720000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -3.329504200000001 ]- # 2 (P)  - [ -2.458460190000000,  0.669495230000000, -0.000000000000000 ]  - [  0.674473110000000, -2.144792720000000, -0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000, -3.329504200000001 ]- # 3 (P)  - [ -2.458460190000000, -0.669495230000000,  0.000000000000000 ]  - [ -0.674473110000000, -2.144792720000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.329504200000001 ]- # 4 (P)  - [ -2.458460190000000, -0.669495230000000,  0.000000000000000 ]  - [ -0.674473110000000, -2.144792720000000, -0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -3.329504200000001 ]- # 5 (K)  - [  0.972892510000000, -0.355824690000000,  0.000000000000000 ]  - [ -0.191103710000000,  1.380055870000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.154601220000000 ]- # 6 (K)  - [  1.487931790000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.340081220000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.734522150000000 ]- # 7 (K)  - [  0.972892510000000,  0.355824690000000, -0.000000000000000 ]  - [  0.191103710000000,  1.380055870000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.154601220000000 ]- # 8 (K)  - [  0.972892510000000,  0.355824690000000, -0.000000000000000 ]  - [  0.191103710000000,  1.380055870000000,  0.000000000000000 ]  - [ -0.000000000000000, -0.000000000000000,  1.154601220000000 ]- # 9 (K)  - [  1.487931790000000, -0.000000000000000, -0.000000000000000 ]  - [  0.000000000000000,  0.340081220000000, -0.000000000000000 ]  - [ -0.000000000000000,  0.000000000000000,  0.734522150000000 ]- # 10 (K)  - [  0.972892510000000, -0.355824690000000,  0.000000000000000 ]  - [ -0.191103710000000,  1.380055870000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000,  1.154601220000000 ]- # 11 (In)  - 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