# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/bd54abdf-08b6-474f-90dd-77ba7f32f171/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 Ho2S3 / Pnma (62) / materials id 8956](https://mdr.nims.go.jp/datasets/a84c1724-fc9e-46ad-8df6-7b2a1447c02e)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   3,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [    10.477254329999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.802078540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.217938119999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.728126740000000,  0.250000000000000,  0.301585430000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.271873260000000,  0.750000000000000,  0.698414570000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.771873260000000,  0.750000000000000,  0.801585430000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.228126740000000,  0.250000000000000,  0.198414570000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.379919140000000,  0.250000000000000,  0.944009050000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.620080860000000,  0.750000000000000,  0.055990950000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.120080860000000,  0.750000000000000,  0.444009050000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.879919140000000,  0.250000000000000,  0.555990950000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.045177300000000,  0.250000000000000,  0.874357060000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.954822700000000,  0.750000000000000,  0.125642940000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.454822700000000,  0.750000000000000,  0.374357060000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.545177300000000,  0.250000000000000,  0.625642940000000 ]    mass: 32.065000  - symbol: Ho # 13    coordinates: [  0.806715920000000,  0.250000000000000,  0.997940640000000 ]    mass: 164.930320  - symbol: Ho # 14    coordinates: [  0.193284080000000,  0.750000000000000,  0.002059360000000 ]    mass: 164.930320  - symbol: Ho # 15    coordinates: [  0.693284080000000,  0.750000000000000,  0.497940640000000 ]    mass: 164.930320  - symbol: Ho # 16    coordinates: [  0.306715920000000,  0.250000000000000,  0.502059360000000 ]    mass: 164.930320  - symbol: Ho # 17    coordinates: [  0.489031880000000,  0.250000000000000,  0.186843560000000 ]    mass: 164.930320  - symbol: Ho # 18    coordinates: [  0.510968120000000,  0.750000000000000,  0.813156440000000 ]    mass: 164.930320  - symbol: Ho # 19    coordinates: [  0.010968120000000,  0.750000000000000,  0.686843560000000 ]    mass: 164.930320  - symbol: Ho # 20    coordinates: [  0.989031880000000,  0.250000000000000,  0.313156440000000 ]    mass: 164.930320  reciprocal_lattice: # without 2pi  - [     0.095444853060086,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.263014030215168,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097867102761433 ] # c*unit_cell:  lattice:  - [    10.477254329999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.802078540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.217938119999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.728126740000000,  0.250000000000000,  0.301585430000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.271873260000000,  0.750000000000000,  0.698414570000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.771873260000000,  0.750000000000000,  0.801585430000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.228126740000000,  0.250000000000000,  0.198414570000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.379919140000000,  0.250000000000000,  0.944009050000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.620080860000000,  0.750000000000000,  0.055990950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.120080860000000,  0.750000000000000,  0.444009050000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.879919140000000,  0.250000000000000,  0.555990950000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.045177300000000,  0.250000000000000,  0.874357060000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.954822700000000,  0.750000000000000,  0.125642940000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.454822700000000,  0.750000000000000,  0.374357060000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.545177300000000,  0.250000000000000,  0.625642940000000 ]    mass: 32.065000    reduced_to: 12  - symbol: Ho # 13    coordinates: [  0.806715920000000,  0.250000000000000,  0.997940640000000 ]    mass: 164.930320    reduced_to: 13  - symbol: Ho # 14    coordinates: [  0.193284080000000,  0.750000000000000,  0.002059360000000 ]    mass: 164.930320    reduced_to: 14  - symbol: Ho # 15    coordinates: [  0.693284080000000,  0.750000000000000,  0.497940640000000 ]    mass: 164.930320    reduced_to: 15  - symbol: Ho # 16    coordinates: [  0.306715920000000,  0.250000000000000,  0.502059360000000 ]    mass: 164.930320    reduced_to: 16  - symbol: Ho # 17    coordinates: [  0.489031880000000,  0.250000000000000,  0.186843560000000 ]    mass: 164.930320    reduced_to: 17  - symbol: Ho # 18    coordinates: [  0.510968120000000,  0.750000000000000,  0.813156440000000 ]    mass: 164.930320    reduced_to: 18  - symbol: Ho # 19    coordinates: [  0.010968120000000,  0.750000000000000,  0.686843560000000 ]    mass: 164.930320    reduced_to: 19  - symbol: Ho # 20    coordinates: [  0.989031880000000,  0.250000000000000,  0.313156440000000 ]    mass: 164.930320    reduced_to: 20supercell:  lattice:  - [    10.477254329999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.406235620000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.435876239999999 ] # c  points:  - symbol: S  # 1    coordinates: [  0.728126740000000,  0.083333333333333,  0.150792715000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.728126740000000,  0.416666666666667,  0.150792715000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.728126740000000,  0.750000000000000,  0.150792715000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 4    coordinates: [  0.728126740000000,  0.083333333333333,  0.650792715000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 5    coordinates: [  0.728126740000000,  0.416666666666667,  0.650792715000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 6    coordinates: [  0.728126740000000,  0.750000000000000,  0.650792715000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 7    coordinates: [  0.271873260000000,  0.250000000000000,  0.349207285000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.271873260000000,  0.583333333333333,  0.349207285000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.271873260000000,  0.916666666666667,  0.349207285000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 10    coordinates: [  0.271873260000000,  0.250000000000000,  0.849207285000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 11    coordinates: [  0.271873260000000,  0.583333333333333,  0.849207285000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 12    coordinates: [  0.271873260000000,  0.916666666666667,  0.849207285000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 13    coordinates: [  0.771873260000000,  0.250000000000000,  0.400792715000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.771873260000000,  0.583333333333333,  0.400792715000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.771873260000000,  0.916666666666667,  0.400792715000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 16    coordinates: [  0.771873260000000,  0.250000000000000,  0.900792715000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 17    coordinates: [  0.771873260000000,  0.583333333333333,  0.900792715000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 18    coordinates: [  0.771873260000000,  0.916666666666667,  0.900792715000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 19    coordinates: [  0.228126740000000,  0.083333333333333,  0.099207285000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.228126740000000,  0.416666666666667,  0.099207285000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.228126740000000,  0.750000000000000,  0.099207285000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 22    coordinates: [  0.228126740000000,  0.083333333333333,  0.599207285000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 23    coordinates: [  0.228126740000000,  0.416666666666667,  0.599207285000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 24    coordinates: [  0.228126740000000,  0.750000000000000,  0.599207285000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 25    coordinates: [  0.379919140000000,  0.083333333333333,  0.472004525000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.379919140000000,  0.416666666666667,  0.472004525000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 27    coordinates: [  0.379919140000000,  0.750000000000000,  0.472004525000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 28    coordinates: [  0.379919140000000,  0.083333333333333,  0.972004525000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 29    coordinates: [  0.379919140000000,  0.416666666666667,  0.972004525000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 30    coordinates: [  0.379919140000000,  0.750000000000000,  0.972004525000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 31    coordinates: [  0.620080860000000,  0.250000000000000,  0.027995475000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.620080860000000,  0.583333333333333,  0.027995475000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 33    coordinates: [  0.620080860000000,  0.916666666666667,  0.027995475000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 34    coordinates: [  0.620080860000000,  0.250000000000000,  0.527995475000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 35    coordinates: [  0.620080860000000,  0.583333333333333,  0.527995475000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 36    coordinates: [  0.620080860000000,  0.916666666666667,  0.527995475000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 37    coordinates: [  0.120080860000000,  0.250000000000000,  0.222004525000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 38    coordinates: [  0.120080860000000,  0.583333333333333,  0.222004525000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 39    coordinates: [  0.120080860000000,  0.916666666666667,  0.222004525000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 40    coordinates: [  0.120080860000000,  0.250000000000000,  0.722004525000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 41    coordinates: [  0.120080860000000,  0.583333333333333,  0.722004525000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 42    coordinates: [  0.120080860000000,  0.916666666666667,  0.722004525000000 ]    mass: 32.065000    reduced_to: 37  - symbol: S  # 43    coordinates: [  0.879919140000000,  0.083333333333333,  0.277995475000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 44    coordinates: [  0.879919140000000,  0.416666666666667,  0.277995475000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 45    coordinates: [  0.879919140000000,  0.750000000000000,  0.277995475000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 46    coordinates: [  0.879919140000000,  0.083333333333333,  0.777995475000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 47    coordinates: [  0.879919140000000,  0.416666666666667,  0.777995475000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 48    coordinates: [  0.879919140000000,  0.750000000000000,  0.777995475000000 ]    mass: 32.065000    reduced_to: 43  - symbol: S  # 49    coordinates: [  0.045177300000000,  0.083333333333333,  0.437178530000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.045177300000000,  0.416666666666667,  0.437178530000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.045177300000000,  0.750000000000000,  0.437178530000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.045177300000000,  0.083333333333333,  0.937178530000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.045177300000000,  0.416666666666667,  0.937178530000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 54    coordinates: [  0.045177300000000,  0.750000000000000,  0.937178530000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 55    coordinates: [  0.954822700000000,  0.250000000000000,  0.062821470000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 56    coordinates: [  0.954822700000000,  0.583333333333333,  0.062821470000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 57    coordinates: [  0.954822700000000,  0.916666666666667,  0.062821470000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 58    coordinates: [  0.954822700000000,  0.250000000000000,  0.562821470000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 59    coordinates: [  0.954822700000000,  0.583333333333333,  0.562821470000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 60    coordinates: [  0.954822700000000,  0.916666666666667,  0.562821470000000 ]    mass: 32.065000    reduced_to: 55  - symbol: S  # 61    coordinates: [  0.454822700000000,  0.250000000000000,  0.187178530000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.454822700000000,  0.583333333333333,  0.187178530000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.454822700000000,  0.916666666666667,  0.187178530000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.454822700000000,  0.250000000000000,  0.687178530000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.454822700000000,  0.583333333333333,  0.687178530000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 66    coordinates: [  0.454822700000000,  0.916666666666667,  0.687178530000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 67    coordinates: [  0.545177300000000,  0.083333333333333,  0.312821470000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 68    coordinates: [  0.545177300000000,  0.416666666666667,  0.312821470000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 69    coordinates: [  0.545177300000000,  0.750000000000000,  0.312821470000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 70    coordinates: [  0.545177300000000,  0.083333333333333,  0.812821470000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 71    coordinates: [  0.545177300000000,  0.416666666666667,  0.812821470000000 ]    mass: 32.065000    reduced_to: 67  - symbol: S  # 72    coordinates: [  0.545177300000000,  0.750000000000000,  0.812821470000000 ]    mass: 32.065000    reduced_to: 67  - symbol: Ho # 73    coordinates: [  0.806715920000000,  0.083333333333333,  0.498970320000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 74    coordinates: [  0.806715920000000,  0.416666666666667,  0.498970320000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 75    coordinates: [  0.806715920000000,  0.750000000000000,  0.498970320000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 76    coordinates: [  0.806715920000000,  0.083333333333333,  0.998970320000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 77    coordinates: [  0.806715920000000,  0.416666666666667,  0.998970320000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 78    coordinates: [  0.806715920000000,  0.750000000000000,  0.998970320000000 ]    mass: 164.930320    reduced_to: 73  - symbol: Ho # 79    coordinates: [  0.193284080000000,  0.250000000000000,  0.001029680000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 80    coordinates: [  0.193284080000000,  0.583333333333333,  0.001029680000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 81    coordinates: [  0.193284080000000,  0.916666666666667,  0.001029680000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 82    coordinates: [  0.193284080000000,  0.250000000000000,  0.501029680000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 83    coordinates: [  0.193284080000000,  0.583333333333333,  0.501029680000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 84    coordinates: [  0.193284080000000,  0.916666666666667,  0.501029680000000 ]    mass: 164.930320    reduced_to: 79  - symbol: Ho # 85    coordinates: [  0.693284080000000,  0.250000000000000,  0.248970320000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 86    coordinates: [  0.693284080000000,  0.583333333333333,  0.248970320000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 87    coordinates: [  0.693284080000000,  0.916666666666667,  0.248970320000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 88    coordinates: [  0.693284080000000,  0.250000000000000,  0.748970320000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 89    coordinates: [  0.693284080000000,  0.583333333333333,  0.748970320000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 90    coordinates: [  0.693284080000000,  0.916666666666667,  0.748970320000000 ]    mass: 164.930320    reduced_to: 85  - symbol: Ho # 91    coordinates: [  0.306715920000000,  0.083333333333333,  0.251029680000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 92    coordinates: [  0.306715920000000,  0.416666666666667,  0.251029680000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 93    coordinates: [  0.306715920000000,  0.750000000000000,  0.251029680000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 94    coordinates: [  0.306715920000000,  0.083333333333333,  0.751029680000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 95    coordinates: [  0.306715920000000,  0.416666666666667,  0.751029680000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 96    coordinates: [  0.306715920000000,  0.750000000000000,  0.751029680000000 ]    mass: 164.930320    reduced_to: 91  - symbol: Ho # 97    coordinates: [  0.489031880000000,  0.083333333333333,  0.093421780000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 98    coordinates: [  0.489031880000000,  0.416666666666667,  0.093421780000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 99    coordinates: [  0.489031880000000,  0.750000000000000,  0.093421780000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 100    coordinates: [  0.489031880000000,  0.083333333333333,  0.593421780000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 101    coordinates: [  0.489031880000000,  0.416666666666667,  0.593421780000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 102    coordinates: [  0.489031880000000,  0.750000000000000,  0.593421780000000 ]    mass: 164.930320    reduced_to: 97  - symbol: Ho # 103    coordinates: [  0.510968120000000,  0.250000000000000,  0.406578220000000 ]    mass: 164.930320    reduced_to: 103  - symbol: Ho # 104    coordinates: [  0.510968120000000,  0.583333333333333,  0.406578220000000 ]    mass: 164.930320    reduced_to: 103  - symbol: Ho # 105    coordinates: [  0.510968120000000,  0.916666666666667,  0.406578220000000 ]    mass: 164.930320    reduced_to: 103  - symbol: Ho # 106    coordinates: [  0.510968120000000,  0.250000000000000,  0.906578220000000 ]    mass: 164.930320    reduced_to: 103  - symbol: Ho # 107    coordinates: [  0.510968120000000,  0.583333333333333,  0.906578220000000 ]    mass: 164.930320    reduced_to: 103  - symbol: Ho # 108    coordinates: [  0.510968120000000,  0.916666666666667,  0.906578220000000 ]    mass: 164.930320    reduced_to: 103  - symbol: Ho # 109    coordinates: [  0.010968120000000,  0.250000000000000,  0.343421780000000 ]    mass: 164.930320    reduced_to: 109  - symbol: Ho # 110    coordinates: [  0.010968120000000,  0.583333333333333,  0.343421780000000 ]    mass: 164.930320    reduced_to: 109  - symbol: Ho # 111    coordinates: [  0.010968120000000,  0.916666666666667,  0.343421780000000 ]    mass: 164.930320    reduced_to: 109  - symbol: Ho # 112    coordinates: [  0.010968120000000,  0.250000000000000,  0.843421780000000 ]    mass: 164.930320    reduced_to: 109  - symbol: Ho # 113    coordinates: [  0.010968120000000,  0.583333333333333,  0.843421780000000 ]    mass: 164.930320    reduced_to: 109  - symbol: Ho # 114    coordinates: [  0.010968120000000,  0.916666666666667,  0.843421780000000 ]    mass: 164.930320    reduced_to: 109  - symbol: Ho # 115    coordinates: [  0.989031880000000,  0.083333333333333,  0.156578220000000 ]    mass: 164.930320    reduced_to: 115  - symbol: Ho # 116    coordinates: [  0.989031880000000,  0.416666666666667,  0.156578220000000 ]    mass: 164.930320    reduced_to: 115  - symbol: Ho # 117    coordinates: [  0.989031880000000,  0.750000000000000,  0.156578220000000 ]    mass: 164.930320    reduced_to: 115  - symbol: Ho # 118    coordinates: [  0.989031880000000,  0.083333333333333,  0.656578220000000 ]    mass: 164.930320    reduced_to: 115  - symbol: Ho # 119    coordinates: [  0.989031880000000,  0.416666666666667,  0.656578220000000 ]    mass: 164.930320    reduced_to: 115  - symbol: Ho # 120    coordinates: [  0.989031880000000,  0.750000000000000,  0.656578220000000 ]    mass: 164.930320    reduced_to: 115born_effective_charge:- # 1 (S)  - [ -3.114573300000000,  0.000000000000000, -0.050397890000000 ]  - [  0.000000000000000, -2.169083050000000,  0.000000000000000 ]  - [ -0.045991680000000,  0.000000000000000, -2.816644060000000 ]- # 2 (S)  - [ -3.114573300000000,  0.000000000000000, -0.050397890000000 ]  - [  0.000000000000000, -2.169083050000000,  0.000000000000000 ]  - [ -0.045991680000000,  0.000000000000000, -2.816644060000000 ]- # 3 (S)  - [ -3.114573300000000,  0.000000000000000,  0.050397890000000 ]  - [  0.000000000000000, -2.169083050000000,  0.000000000000000 ]  - [  0.045991680000000,  0.000000000000000, -2.816644060000000 ]- # 4 (S)  - [ -3.114573300000000,  0.000000000000000,  0.050397890000000 ]  - [  0.000000000000000, -2.169083050000000,  0.000000000000000 ]  - [  0.045991680000000,  0.000000000000000, -2.816644060000000 ]- # 5 (S)  - [ -2.415968220000000,  0.000000000000000,  0.409575240000000 ]  - [  0.000000000000000, -2.755064070000000,  0.000000000000000 ]  - [  0.408927500000000,  0.000000000000000, -2.163626990000000 ]- # 6 (S)  - [ -2.415968220000000,  0.000000000000000,  0.409575240000000 ]  - [  0.000000000000000, -2.755064070000000,  0.000000000000000 ]  - [  0.408927500000000,  0.000000000000000, -2.163626990000000 ]- # 7 (S)  - [ -2.415968220000000,  0.000000000000000, -0.409575240000000 ]  - [  0.000000000000000, -2.755064070000000,  0.000000000000000 ]  - [ -0.408927500000000,  0.000000000000000, -2.163626990000000 ]- # 8 (S)  - [ -2.415968220000000,  0.000000000000000, -0.409575240000000 ]  - [  0.000000000000000, -2.755064070000000,  0.000000000000000 ]  - [ -0.408927500000000,  0.000000000000000, -2.163626990000000 ]- # 9 (S)  - [ -2.227268490000000,  0.000000000000000, -0.630022680000000 ]  - [  0.000000000000000, -3.033393250000000,  0.000000000000000 ]  - [ -0.254385620000000,  0.000000000000000, -2.578676560000000 ]- # 10 (S)  - [ -2.227268490000000,  0.000000000000000, -0.630022680000000 ]  - [  0.000000000000000, -3.033393250000000,  0.000000000000000 ]  - [ -0.254385620000000,  0.000000000000000, -2.578676560000000 ]- # 11 (S)  - [ -2.227268490000000,  0.000000000000000,  0.630022680000000 ]  - [  0.000000000000000, -3.033393250000000,  0.000000000000000 ]  - [  0.254385620000000,  0.000000000000000, -2.578676560000000 ]- # 12 (S)  - [ -2.227268490000000,  0.000000000000000,  0.630022680000000 ]  - [  0.000000000000000, -3.033393250000000,  0.000000000000000 ]  - [  0.254385620000000,  0.000000000000000, -2.578676560000000 ]- # 13 (Ho)  - [  3.487842840000000,  0.000000000000000,  0.044103090000000 ]  - [  0.000000000000000,  4.252238420000000,  0.000000000000000 ]  - [ -0.227807720000000,  0.000000000000000,  3.626870200000000 ]- # 14 (Ho)  - [  3.487842840000000,  0.000000000000000,  0.044103090000000 ]  - [  0.000000000000000,  4.252238420000000,  0.000000000000000 ]  - [ -0.227807720000000,  0.000000000000000,  3.626870200000000 ]- # 15 (Ho)  - [  3.487842840000000,  0.000000000000000, -0.044103090000000 ]  - [  0.000000000000000,  4.252238420000000,  0.000000000000000 ]  - [  0.227807720000000,  0.000000000000000,  3.626870200000000 ]- # 16 (Ho)  - [  3.487842840000000,  0.000000000000000, -0.044103090000000 ]  - [  0.000000000000000,  4.252238420000000,  0.000000000000000 ]  - [  0.227807720000000,  0.000000000000000,  3.626870200000000 ]- # 17 (Ho)  - [  4.269967170000000,  0.000000000000000, -0.304343440000000 ]  - [  0.000000000000000,  3.705301950000000,  0.000000000000000 ]  - [  0.411017400000000,  0.000000000000000,  3.932077400000000 ]- # 18 (Ho)  - [  4.269967170000000,  0.000000000000000, -0.304343440000000 ]  - [  0.000000000000000,  3.705301950000000,  0.000000000000000 ]  - [  0.411017400000000,  0.000000000000000,  3.932077400000000 ]- # 19 (Ho)  - [  4.269967170000000,  0.000000000000000,  0.304343440000000 ]  - [  0.000000000000000,  3.705301950000000,  0.000000000000000 ]  - [ -0.411017400000000,  0.000000000000000,  3.932077400000000 ]- # 20 (Ho)  - [  4.269967170000000,  0.000000000000000,  0.304343440000000 ]  - 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[   0.0000106000000000, -0.0000107000000000,  0.0000021400000000 ]  - [   0.0201255700000000,  0.0000000000000000,  0.0034640300000000 ]  - [  -0.0001417600000000, -0.0016182500000000, -0.0004493500000000 ]  - [  -0.0001417600000000,  0.0016182500000000, -0.0004493500000000 ]  - [  -0.0000237100000000,  0.0000000000000000,  0.0001370800000000 ]  - [  -0.0000358300000000,  0.0000094700000000,  0.0001929600000000 ]  - [  -0.0000358300000000, -0.0000094700000000,  0.0001929600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0789957000000000,  0.0000000000000000,  0.0176431100000000 ]  - [   0.0010624300000000, -0.0001984800000000, -0.0007504600000000 ]  - [   0.0010624300000000,  0.0001984800000000, -0.0007504600000000 ]  - [   0.0000474000000000,  0.0000000000000000, -0.0005402300000000 ]  - [   0.0000844700000000,  0.0000069500000000, -0.0005292700000000 ]  - [   0.0000844700000000, -0.0000069500000000, -0.0005292700000000 ]  - [  -0.0010696400000000,  0.0000440000000000,  0.0005575100000000 ]  - [  -0.0003312000000000,  0.0000000000000000,  0.0009732300000000 ]  - [  -0.0010696400000000, -0.0000440000000000,  0.0005575100000000 ]  - [  -0.0002908500000000,  0.0001103200000000,  0.0004454700000000 ]  - [  -0.0001638500000000,  0.0000000000000000,  0.0005748100000000 ]  - [  -0.0002908500000000, -0.0001103200000000,  0.0004454700000000 ]  - [   0.0005491400000000, -0.0001971400000000, -0.0002212200000000 ]  - [   0.0000614500000000,  0.0000000000000000, -0.0004228600000000 ]  - [   0.0005491400000000,  0.0001971400000000, -0.0002212200000000 ]  - [   0.0005492100000000, -0.0003800800000000, -0.0004358300000000 ]  - [   0.0000621000000000,  0.0000000000000000, -0.0004752100000000 ]  - [   0.0005492100000000,  0.0003800800000000, -0.0004358300000000 ]  - [  -0.0082763700000000,  0.0000000000000000,  0.0024297800000000 ]  - [  -0.0006261700000000, -0.0001054500000000,  0.0002061800000000 ]  - [  -0.0006261700000000,  0.0001054500000000,  0.0002061800000000 ]  - 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