# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1a7be791-e6de-49c1-a8f1-425d0806dfaa/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 DyInO3 / P6_3cm (185) / materials id 768149](https://mdr.nims.go.jp/datasets/f71713e5-0949-45a0-bfa8-3c5281d32142)

## 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: "P6_3cm"  number: 185  Hall_symbol: "P 6c -2"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.271216200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.135608100000000,     5.431032540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.216459680000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.770338040000000 ]    mass: 162.500000  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.733370400000000 ]    mass: 162.500000  - symbol: Dy # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.233370400000000 ]    mass: 162.500000  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.270338040000000 ]    mass: 162.500000  - symbol: Dy # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.270338040000000 ]    mass: 162.500000  - symbol: Dy # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.770338040000000 ]    mass: 162.500000  - symbol: In # 7    coordinates: [  0.333493660000000,  0.333493660000000,  0.504135510000000 ]    mass: 114.818000  - symbol: In # 8    coordinates: [  0.666506340000000,  0.666506340000000,  0.004135510000000 ]    mass: 114.818000  - symbol: In # 9    coordinates: [  0.000000000000000,  0.666506340000000,  0.504135510000000 ]    mass: 114.818000  - symbol: In # 10    coordinates: [  0.000000000000000,  0.333493660000000,  0.004135510000000 ]    mass: 114.818000  - symbol: In # 11    coordinates: [  0.333493660000000,  0.000000000000000,  0.004135510000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.666506340000000,  0.000000000000000,  0.504135510000000 ]    mass: 114.818000  - symbol: O  # 13    coordinates: [  0.304708830000000,  0.304708830000000,  0.331963650000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.363642410000000,  0.363642410000000,  0.674241880000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.636357590000000,  0.636357590000000,  0.174241880000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.695291170000000,  0.695291170000000,  0.831963650000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.972768610000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.538108520000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.472768610000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.038108520000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.695291170000000,  0.331963650000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.636357590000000,  0.674241880000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.304708830000000,  0.000000000000000,  0.831963650000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.363642410000000,  0.174241880000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.304708830000000,  0.831963650000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.363642410000000,  0.000000000000000,  0.174241880000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.472768610000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.972768610000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.636357590000000,  0.000000000000000,  0.674241880000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.695291170000000,  0.000000000000000,  0.331963650000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.159458702763269,     0.092063524995930,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.184127049991860,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.081856775710326 ] # c*unit_cell:  lattice:  - [     6.271216200000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.135608100000000,     5.431032540000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.216459680000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.733370400000000 ]    mass: 162.500000    reduced_to: 2  - symbol: Dy # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.233370400000000 ]    mass: 162.500000    reduced_to: 3  - symbol: Dy # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 4  - symbol: Dy # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 6  - symbol: In # 7    coordinates: [  0.333493660000000,  0.333493660000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 7  - symbol: In # 8    coordinates: [  0.666506340000000,  0.666506340000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 8  - symbol: In # 9    coordinates: [  0.000000000000000,  0.666506340000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.000000000000000,  0.333493660000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.333493660000000,  0.000000000000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.666506340000000,  0.000000000000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.304708830000000,  0.304708830000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.363642410000000,  0.363642410000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.636357590000000,  0.636357590000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.695291170000000,  0.695291170000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.666666670000000,  0.333333330000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.000000000000000,  0.538108520000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.000000000000000,  0.038108520000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.695291170000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.636357590000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.304708830000000,  0.000000000000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.363642410000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.304708830000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.363642410000000,  0.000000000000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.333333330000000,  0.666666670000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.333333330000000,  0.666666670000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.636357590000000,  0.000000000000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.695291170000000,  0.000000000000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 30supercell:  lattice:  - [    12.542432399999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.271216200000000,    10.862065080000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.216459680000000 ] # c  points:  - symbol: Dy # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 1  - symbol: Dy # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.733370400000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.733370400000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.733370400000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.733370400000000 ]    mass: 162.500000    reduced_to: 5  - symbol: Dy # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.233370400000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.233370400000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 11    coordinates: [  0.000000000000000,  0.500000000000000,  0.233370400000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.233370400000000 ]    mass: 162.500000    reduced_to: 9  - symbol: Dy # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 13  - symbol: Dy # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 17  - symbol: Dy # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 17  - symbol: Dy # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 17  - symbol: Dy # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.270338040000000 ]    mass: 162.500000    reduced_to: 17  - symbol: Dy # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 21  - symbol: Dy # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.770338040000000 ]    mass: 162.500000    reduced_to: 21  - symbol: In # 25    coordinates: [  0.166746830000000,  0.166746830000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 26    coordinates: [  0.666746830000000,  0.166746830000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 27    coordinates: [  0.166746830000000,  0.666746830000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 28    coordinates: [  0.666746830000000,  0.666746830000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 25  - symbol: In # 29    coordinates: [  0.333253170000000,  0.333253170000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 30    coordinates: [  0.833253170000000,  0.333253170000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 31    coordinates: [  0.333253170000000,  0.833253170000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 32    coordinates: [  0.833253170000000,  0.833253170000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 29  - symbol: In # 33    coordinates: [  0.000000000000000,  0.333253170000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 34    coordinates: [  0.500000000000000,  0.333253170000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 35    coordinates: [  0.000000000000000,  0.833253170000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 36    coordinates: [  0.500000000000000,  0.833253170000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 33  - symbol: In # 37    coordinates: [  0.000000000000000,  0.166746830000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 38    coordinates: [  0.500000000000000,  0.166746830000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 39    coordinates: [  0.000000000000000,  0.666746830000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 40    coordinates: [  0.500000000000000,  0.666746830000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 37  - symbol: In # 41    coordinates: [  0.166746830000000,  0.000000000000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.666746830000000,  0.000000000000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 43    coordinates: [  0.166746830000000,  0.500000000000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 44    coordinates: [  0.666746830000000,  0.500000000000000,  0.004135510000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 45    coordinates: [  0.333253170000000,  0.000000000000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 46    coordinates: [  0.833253170000000,  0.000000000000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 47    coordinates: [  0.333253170000000,  0.500000000000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 45  - symbol: In # 48    coordinates: [  0.833253170000000,  0.500000000000000,  0.504135510000000 ]    mass: 114.818000    reduced_to: 45  - symbol: O  # 49    coordinates: [  0.152354415000000,  0.152354415000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.652354415000000,  0.152354415000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.152354415000000,  0.652354415000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.652354415000000,  0.652354415000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.181821205000000,  0.181821205000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.681821205000000,  0.181821205000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.181821205000000,  0.681821205000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 56    coordinates: [  0.681821205000000,  0.681821205000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 57    coordinates: [  0.318178795000000,  0.318178795000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.818178795000000,  0.318178795000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.318178795000000,  0.818178795000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.818178795000000,  0.818178795000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.347645585000000,  0.347645585000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 62    coordinates: [  0.847645585000000,  0.347645585000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 63    coordinates: [  0.347645585000000,  0.847645585000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 64    coordinates: [  0.847645585000000,  0.847645585000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 61  - symbol: O  # 65    coordinates: [  0.333333335000000,  0.166666665000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.833333335000000,  0.166666665000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.333333335000000,  0.666666665000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.833333335000000,  0.666666665000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.538108520000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.538108520000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.538108520000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.538108520000000 ]    mass: 15.999400    reduced_to: 69  - symbol: O  # 73    coordinates: [  0.333333335000000,  0.166666665000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.833333335000000,  0.166666665000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.333333335000000,  0.666666665000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.833333335000000,  0.666666665000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.000000000000000,  0.000000000000000,  0.038108520000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 78    coordinates: [  0.500000000000000,  0.000000000000000,  0.038108520000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 79    coordinates: [  0.000000000000000,  0.500000000000000,  0.038108520000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 80    coordinates: [  0.500000000000000,  0.500000000000000,  0.038108520000000 ]    mass: 15.999400    reduced_to: 77  - symbol: O  # 81    coordinates: [  0.000000000000000,  0.347645585000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 82    coordinates: [  0.500000000000000,  0.347645585000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 83    coordinates: [  0.000000000000000,  0.847645585000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 84    coordinates: [  0.500000000000000,  0.847645585000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 81  - symbol: O  # 85    coordinates: [  0.000000000000000,  0.318178795000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 86    coordinates: [  0.500000000000000,  0.318178795000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 87    coordinates: [  0.000000000000000,  0.818178795000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 88    coordinates: [  0.500000000000000,  0.818178795000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 85  - symbol: O  # 89    coordinates: [  0.152354415000000,  0.000000000000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 90    coordinates: [  0.652354415000000,  0.000000000000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 91    coordinates: [  0.152354415000000,  0.500000000000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 92    coordinates: [  0.652354415000000,  0.500000000000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 89  - symbol: O  # 93    coordinates: [  0.000000000000000,  0.181821205000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 94    coordinates: [  0.500000000000000,  0.181821205000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 95    coordinates: [  0.000000000000000,  0.681821205000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 96    coordinates: [  0.500000000000000,  0.681821205000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 93  - symbol: O  # 97    coordinates: [  0.000000000000000,  0.152354415000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 98    coordinates: [  0.500000000000000,  0.152354415000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 99    coordinates: [  0.000000000000000,  0.652354415000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 100    coordinates: [  0.500000000000000,  0.652354415000000,  0.831963650000000 ]    mass: 15.999400    reduced_to: 97  - symbol: O  # 101    coordinates: [  0.181821205000000,  0.000000000000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 102    coordinates: [  0.681821205000000,  0.000000000000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 103    coordinates: [  0.181821205000000,  0.500000000000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 104    coordinates: [  0.681821205000000,  0.500000000000000,  0.174241880000000 ]    mass: 15.999400    reduced_to: 101  - symbol: O  # 105    coordinates: [  0.166666665000000,  0.333333335000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 106    coordinates: [  0.666666665000000,  0.333333335000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 107    coordinates: [  0.166666665000000,  0.833333335000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 108    coordinates: [  0.666666665000000,  0.833333335000000,  0.472768610000000 ]    mass: 15.999400    reduced_to: 105  - symbol: O  # 109    coordinates: [  0.166666665000000,  0.333333335000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 110    coordinates: [  0.666666665000000,  0.333333335000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 111    coordinates: [  0.166666665000000,  0.833333335000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 112    coordinates: [  0.666666665000000,  0.833333335000000,  0.972768610000000 ]    mass: 15.999400    reduced_to: 109  - symbol: O  # 113    coordinates: [  0.318178795000000,  0.000000000000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 114    coordinates: [  0.818178795000000,  0.000000000000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 115    coordinates: [  0.318178795000000,  0.500000000000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 116    coordinates: [  0.818178795000000,  0.500000000000000,  0.674241880000000 ]    mass: 15.999400    reduced_to: 113  - symbol: O  # 117    coordinates: [  0.347645585000000,  0.000000000000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 118    coordinates: [  0.847645585000000,  0.000000000000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 119    coordinates: [  0.347645585000000,  0.500000000000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 117  - symbol: O  # 120    coordinates: [  0.847645585000000,  0.500000000000000,  0.331963650000000 ]    mass: 15.999400    reduced_to: 117born_effective_charge:- # 1 (Dy)  - [  3.989887860000001, -0.086531180000000,  0.000000000000000 ]  - [  0.086531180000000,  3.989887860000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.413002750000000 ]- # 2 (Dy)  - [  3.931134220000001,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.931134220000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.511800880000000 ]- # 3 (Dy)  - [  3.931134220000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  3.931134220000001,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.511800880000000 ]- # 4 (Dy)  - [  3.989887859974825,  0.086531179956396,  0.000000000000000 ]  - [ -0.086531180043604,  3.989887860025175,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.413002750000000 ]- # 5 (Dy)  - [  3.989887859974826, -0.086531179956396,  0.000000000000000 ]  - [  0.086531180043604,  3.989887860025175,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.413002750000000 ]- # 6 (Dy)  - [  3.989887860025175,  0.086531179956395,  0.000000000000000 ]  - [ -0.086531180043605,  3.989887859974825,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.413002750000000 ]- # 7 (In)  - [  2.866947710000000, -0.002359060000000, -0.100264920000000 ]  - [ -0.002359060000000,  2.864223700000000, -0.173663930000000 ]  - [ -0.007113380000000, -0.012320730000000,  3.422187750000000 ]- # 8 (In)  - [  2.866947710000000, -0.002359060000000,  0.100264920000000 ]  - [ -0.002359060000000,  2.864223700000000,  0.173663930000000 ]  - [  0.007113380000000,  0.012320730000000,  3.422187750000000 ]- # 9 (In)  - [  2.866947708389052,  0.002359060928497, -0.100264915050518 ]  - [  0.002359060931666,  2.864223701610948,  0.173663932857585 ]  - [ -0.007113375176754,  0.012320732784703,  3.422187750000000 ]- # 10 (In)  - [  2.866947708389052,  0.002359060928497,  0.100264915050518 ]  - [  0.002359060931666,  2.864223701610948, -0.173663932857585 ]  - [  0.007113375176754, -0.012320732784703,  3.422187750000000 ]- # 11 (In)  - [  2.862861696610948, -0.000000000930874, -0.200529835050518 ]  - [ -0.000000000929289,  2.868309713389052,  0.000000002857585 ]  - [ -0.014226755176754,  0.000000002784703,  3.422187750000000 ]- # 12 (In)  - [  2.862861696610948, -0.000000000930874,  0.200529835050518 ]  - [ -0.000000000929289,  2.868309713389052, -0.000000002857585 ]  - [  0.014226755176754, -0.000000002784703,  3.422187750000000 ]- # 13 (O)  - [ -2.372401930000000, -0.017098380000000, -0.128259660000000 ]  - [ -0.017098380000000, -2.392145450000000, -0.222152240000000 ]  - [ -0.087738210000000, -0.151967040000000, -2.351815390000000 ]- # 14 (O)  - [ -2.275833500000000,  0.035152150000000, -0.108608720000000 ]  - [  0.035152150000000, -2.235243300000000, -0.188115820000000 ]  - [ -0.066999940000000, -0.116047310000000, -2.464465400000000 ]- # 15 (O)  - [ -2.275833500000000,  0.035152150000000,  0.108608720000000 ]  - [  0.035152150000000, -2.235243300000000,  0.188115820000000 ]  - [  0.066999940000000,  0.116047310000000, -2.464465400000000 ]- # 16 (O)  - [ -2.372401930000000, -0.017098380000000,  0.128259660000000 ]  - [ -0.017098380000000, -2.392145450000000,  0.222152240000000 ]  - [  0.087738210000000,  0.151967040000000, -2.351815390000000 ]- # 17 (O)  - [ -2.199258370000000,  0.008435020000000,  0.000000000000000 ]  - [ -0.008435020000000, -2.199258370000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.021407860000000 ]- # 18 (O)  - [ -2.195714040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.195714040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.112711530000000 ]- # 19 (O)  - [ -2.199258369997545, -0.008435019995749,  0.000000000000000 ]  - [  0.008435020004251, -2.199258370002453,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.021407860000000 ]- # 20 (O)  - [ -2.195714040000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.195714040000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.112711530000000 ]- # 21 (O)  - [ -2.372401938556440,  0.017098384928575, -0.128259653282986 ]  - [  0.017098384951551, -2.392145441443560,  0.222152243878070 ]  - [ -0.087738212222138,  0.151967038717048, -2.351815390000000 ]- # 22 (O)  - [ -2.275833504897641, -0.035152147148728, -0.108608718919011 ]  - [ -0.035152147195964, -2.235243295102359,  0.188115820624109 ]  - [ -0.066999948534610,  0.116047305072541, -2.464465400000000 ]- # 23 (O)  - [ -2.402017201443560, -0.000000004945807, -0.256519313282986 ]  - [ -0.000000004934319, -2.362530178556440,  0.000000003878070 ]  - [ -0.175476422222138, -0.000000001282952, -2.351815390000000 ]- # 24 (O)  - [ -2.275833504897641, -0.035152147148728,  0.108608718919011 ]  - [ -0.035152147195964, -2.235243295102359, -0.188115820624109 ]  - [  0.066999948534610, -0.116047305072541, -2.464465400000000 ]- # 25 (O)  - [ -2.372401938556440,  0.017098384928575,  0.128259653282986 ]  - [  0.017098384951551, -2.392145441443560, -0.222152243878070 ]  - [  0.087738212222138, -0.151967038717048, -2.351815390000000 ]- # 26 (O)  - [ -2.214948195102359, -0.000000002815845, -0.217217438919011 ]  - [ -0.000000002839463, -2.296128604897641,  0.000000000624109 ]  - [ -0.133999888534610, -0.000000004927459, -2.464465400000000 ]- # 27 (O)  - [ -2.199258369997546,  0.008435019995749,  0.000000000000000 ]  - [ -0.008435020004251, -2.199258370002454,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.021407860000000 ]- # 28 (O)  - [ -2.199258370002454, -0.008435019995750,  0.000000000000000 ]  - [  0.008435020004251, -2.199258369997546,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.021407860000000 ]- # 29 (O)  - [ -2.214948195102359, -0.000000002815845,  0.217217438919011 ]  - [ -0.000000002839463, -2.296128604897641, -0.000000000624109 ]  - [  0.133999888534610,  0.000000004927459, -2.464465400000000 ]- # 30 (O)  - [ -2.402017201443560, -0.000000004945807,  0.256519313282986 ]  - [ -0.000000004934319, -2.362530178556440, -0.000000003878070 ]  - [  0.175476422222138,  0.000000001282952, -2.351815390000000 ]dielectric_constant:  - [  4.470183470000000, -0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  4.470183470000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.599503650000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.1396296800000000, -0.0000063000000000, -0.0000338600000000 ]  - [   0.0081208100000000, -0.0000707000000000,  0.0000680100000000 ]  - [   0.0005996300000000, -0.0042755800000000, -0.0002063700000000 ]  - [   0.0007222700000000,  0.0043469000000000,  0.0001293000000000 ]  - [   0.0187329200000000,  0.0161540900000000,  0.0012608200000000 ]  - [   0.0183341200000000, -0.0176786600000000, -0.0066608600000000 ]  - [   0.0029975900000000,  0.0001062400000000, -0.0000374700000000 ]  - [  -0.0107718800000000, -0.0001766400000000,  0.0052501800000000 ]  - [   0.0000540800000000,  0.0007338800000000, -0.0005246200000000 ]  - [   0.0000199300000000, -0.0006458100000000,  0.0011701100000000 ]  - [   0.0010181500000000, -0.0000145400000000, -0.0000360700000000 ]  - [  -0.0011623500000000,  0.0000581600000000, -0.0007602700000000 ]  - [  -0.0023962100000000, -0.0000568000000000, -0.0000164200000000 ]  - [   0.0022239400000000,  0.0000315100000000,  0.0001522500000000 ]  - [   0.0001608600000000, -0.0011599300000000, -0.0000809300000000 ]  - [   0.0001606300000000,  0.0012225500000000, -0.0000832600000000 ]  - [  -0.0000057600000000, -0.0006891400000000,  0.0010102100000000 ]  - [   0.0000676700000000,  0.0006382000000000, -0.0002790200000000 ]  - [  -0.0011228100000000,  0.0000539700000000, -0.0007487100000000 ]  - [   0.0009853100000000, -0.0000030100000000, -0.0000042000000000 ]  - [   0.0197531200000000, -0.0175804800000000, -0.0032767200000000 ]  - [   0.0199592200000000,  0.0182942800000000, -0.0017163400000000 ]  - [  -0.0112110000000000,  0.0002825900000000,  0.0049884500000000 ]  - [   0.0030417000000000, -0.0000753600000000, -0.0000024800000000 ]  - [  -0.0011624700000000,  0.0014959700000000,  0.0170369100000000 ]  - [   0.0025268200000000, -0.0001136100000000, -0.0028589000000000 ]  - [   0.0004001000000000, -0.0010821900000000,  0.0000095000000000 ]  - [   0.0005648900000000,  0.0011198600000000, -0.0001419600000000 ]  - [  -0.0022932500000000, -0.0009991000000000, -0.0097747000000000 ]  - [   0.0036826000000000,  0.0001219600000000,  0.0012613900000000 ]  - [  -0.0023478700000000, -0.0032849900000000,  0.0014497900000000 ]  - [   0.0013054900000000,  0.0019556100000000, -0.0008699600000000 ]  - [   0.0033309100000000, -0.0004015100000000,  0.0010156300000000 ]  - [  -0.0032680400000000,  0.0010562700000000, -0.0091540700000000 ]  - [  -0.0025815400000000,  0.0026853600000000,  0.0015958300000000 ]  - [   0.0011505000000000, -0.0019005800000000, -0.0010844500000000 ]  - [   0.0029968600000000, -0.0000839400000000, -0.0030057300000000 ]  - [  -0.0009859100000000,  0.0012572700000000,  0.0209703400000000 ]  - [   0.0006058200000000,  0.0011864200000000, -0.0001864600000000 ]  - [   0.0003150100000000, -0.0011137700000000, -0.0001066500000000 ]  - [  -0.0035680600000000,  0.0013639000000000, -0.0110427700000000 ]  - [   0.0034277900000000, -0.0004356200000000,  0.0010780700000000 ]  - [   0.0011907900000000, -0.0020112800000000, -0.0009734400000000 ]  - [  -0.0024850900000000,  0.0029412200000000,  0.0016767500000000 ]  - [  -0.0018061300000000, -0.0005378900000000, -0.0078270700000000 ]  - [   0.0035063600000000,  0.0001170700000000,  0.0013123300000000 ]  - [  -0.0024180500000000, -0.0031386500000000,  0.0013385000000000 ]  - [   0.0013081900000000,  0.0017943400000000, -0.0009390300000000 ]  - [   0.0011510900000000, -0.0000415000000000, -0.0006725600000000 ]  - [  -0.0008720400000000, -0.0000122600000000,  0.0006256900000000 ]  - [  -0.0001994500000000,  0.0002843300000000,  0.0002158200000000 ]  - [  -0.0000235700000000, -0.0001997800000000,  0.0003447700000000 ]  - [   0.0132231800000000, -0.0000624200000000, -0.0015006800000000 ]  - [  -0.0058165100000000,  0.0001315300000000,  0.0024013400000000 ]  - [   0.0005415400000000,  0.0003694200000000, -0.0008284500000000 ]  - [   0.0000667300000000, -0.0002198600000000, -0.0002498100000000 ]  - [   0.0009467800000000, -0.0001757300000000,  0.0001732600000000 ]  - [  -0.0011438900000000, -0.0000271000000000, -0.0007447600000000 ]  - [   0.0007138300000000,  0.0008773600000000, -0.0002232200000000 ]  - [  -0.0004175200000000, -0.0007665400000000,  0.0004082700000000 ]  - [   0.0144109400000000, -0.0022718400000000, -0.0002607700000000 ]  - [  -0.0040667800000000, -0.0004739300000000, -0.0000791000000000 ]  - [   0.0010049800000000,  0.0054191600000000, -0.0014239200000000 ]  - [  -0.0025704600000000, -0.0036612600000000,  0.0015058300000000 ]  - [   0.0164415800000000,  0.0000873600000000,  0.0000354300000000 ]  - [  -0.0029738300000000,  0.0000499000000000,  0.0000696900000000 ]  - [  -0.0000337200000000,  0.0015315900000000, -0.0001434000000000 ]  - [  -0.0002220100000000, -0.0017590600000000, -0.0000377600000000 ]  - [  -0.0031510200000000, -0.0057011200000000, -0.0033236700000000 ]  - [  -0.0018993800000000,  0.0009336500000000,  0.0026065400000000 ]  - [  -0.0012686700000000,  0.0007506000000000,  0.0000180200000000 ]  - [   0.0032121700000000, -0.0034694700000000,  0.0007807400000000 ]  - [   0.0078233300000000,  0.0001443700000000, -0.0000400300000000 ]  - [  -0.0022938000000000, -0.0000066000000000,  0.0000984900000000 ]  - [   0.0000016700000000,  0.0012208800000000, -0.0001445600000000 ]  - [  -0.0000823300000000, -0.0013809800000000, -0.0000524300000000 ]  - [  -0.0017646700000000, -0.0006902000000000,  0.0023532200000000 ]  - 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