# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a25232e4-6ce8-48cb-aa9c-3fe2543eba9e/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 KLiSO4 / P6_3 (173) / materials id 6179](https://mdr.nims.go.jp/datasets/da738987-b556-40a2-9db9-3a130385455a)

## 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_3"  number: 173  Hall_symbol: "P 6c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     5.126337840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.563168930000000,     4.439538800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.711594480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.802930950000000 ]    mass: 6.941000  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.302930950000000 ]    mass: 6.941000  - symbol: O  # 3    coordinates: [  0.338017030000000,  0.942961300000000,  0.247513210000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.942961300000000,  0.604944270000000,  0.747513210000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.021799330000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.604944270000000,  0.661982970000000,  0.247513210000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.521799330000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.057038700000000,  0.395055730000000,  0.247513210000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.661982970000000,  0.057038700000000,  0.747513210000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.395055730000000,  0.338017030000000,  0.747513210000000 ]    mass: 15.999400  - symbol: S  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.192248040000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.692248040000000 ]    mass: 32.065000  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.990482080000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.490482080000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [     0.195071029497346,     0.112624311775518,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.225248622672247,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.114789548835841 ] # c*unit_cell:  lattice:  - [     5.126337840000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -2.563168930000000,     4.439538800000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.711594480000000 ] # c  points:  - symbol: Li # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.802930950000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666670000000,  0.333333330000000,  0.302930950000000 ]    mass: 6.941000    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.338017030000000,  0.942961300000000,  0.247513210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.942961300000000,  0.604944270000000,  0.747513210000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.021799330000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.604944270000000,  0.661982970000000,  0.247513210000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.521799330000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.057038700000000,  0.395055730000000,  0.247513210000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.661982970000000,  0.057038700000000,  0.747513210000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.395055730000000,  0.338017030000000,  0.747513210000000 ]    mass: 15.999400    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.333333330000000,  0.666666670000000,  0.192248040000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.666666670000000,  0.333333330000000,  0.692248040000000 ]    mass: 32.065000    reduced_to: 12  - symbol: K  # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.990482080000000 ]    mass: 39.098300    reduced_to: 13  - symbol: K  # 14    coordinates: [  0.000000000000000,  0.000000000000000,  0.490482080000000 ]    mass: 39.098300    reduced_to: 14supercell:  lattice:  - [    10.252675679999999,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.126337860000000,     8.879077600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.423188960000001 ] # c  points:  - symbol: Li # 1    coordinates: [  0.166666665000000,  0.333333335000000,  0.401465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 2    coordinates: [  0.666666665000000,  0.333333335000000,  0.401465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 3    coordinates: [  0.166666665000000,  0.833333335000000,  0.401465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 4    coordinates: [  0.666666665000000,  0.833333335000000,  0.401465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 5    coordinates: [  0.166666665000000,  0.333333335000000,  0.901465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 6    coordinates: [  0.666666665000000,  0.333333335000000,  0.901465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 7    coordinates: [  0.166666665000000,  0.833333335000000,  0.901465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 8    coordinates: [  0.666666665000000,  0.833333335000000,  0.901465475000000 ]    mass: 6.941000    reduced_to: 1  - symbol: Li # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.151465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.151465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.151465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.151465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.651465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.651465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.651465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: Li # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.651465475000000 ]    mass: 6.941000    reduced_to: 9  - symbol: O  # 17    coordinates: [  0.169008515000000,  0.471480650000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.669008515000000,  0.471480650000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.169008515000000,  0.971480650000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 20    coordinates: [  0.669008515000000,  0.971480650000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 21    coordinates: [  0.169008515000000,  0.471480650000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 22    coordinates: [  0.669008515000000,  0.471480650000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 23    coordinates: [  0.169008515000000,  0.971480650000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 24    coordinates: [  0.669008515000000,  0.971480650000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 25    coordinates: [  0.471480650000000,  0.302472135000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.971480650000000,  0.302472135000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.471480650000000,  0.802472135000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 28    coordinates: [  0.971480650000000,  0.802472135000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 29    coordinates: [  0.471480650000000,  0.302472135000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 30    coordinates: [  0.971480650000000,  0.302472135000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 31    coordinates: [  0.471480650000000,  0.802472135000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 32    coordinates: [  0.971480650000000,  0.802472135000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.010899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.010899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.010899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.010899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 37    coordinates: [  0.166666665000000,  0.333333335000000,  0.510899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 38    coordinates: [  0.666666665000000,  0.333333335000000,  0.510899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 39    coordinates: [  0.166666665000000,  0.833333335000000,  0.510899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 40    coordinates: [  0.666666665000000,  0.833333335000000,  0.510899665000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 41    coordinates: [  0.302472135000000,  0.330991485000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.802472135000000,  0.330991485000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.302472135000000,  0.830991485000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 44    coordinates: [  0.802472135000000,  0.830991485000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 45    coordinates: [  0.302472135000000,  0.330991485000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 46    coordinates: [  0.802472135000000,  0.330991485000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 47    coordinates: [  0.302472135000000,  0.830991485000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 48    coordinates: [  0.802472135000000,  0.830991485000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 49    coordinates: [  0.333333335000000,  0.166666665000000,  0.260899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.833333335000000,  0.166666665000000,  0.260899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.333333335000000,  0.666666665000000,  0.260899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 52    coordinates: [  0.833333335000000,  0.666666665000000,  0.260899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 53    coordinates: [  0.333333335000000,  0.166666665000000,  0.760899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 54    coordinates: [  0.833333335000000,  0.166666665000000,  0.760899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 55    coordinates: [  0.333333335000000,  0.666666665000000,  0.760899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 56    coordinates: [  0.833333335000000,  0.666666665000000,  0.760899665000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 57    coordinates: [  0.028519350000000,  0.197527865000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.528519350000000,  0.197527865000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 59    coordinates: [  0.028519350000000,  0.697527865000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 60    coordinates: [  0.528519350000000,  0.697527865000000,  0.123756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 61    coordinates: [  0.028519350000000,  0.197527865000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 62    coordinates: [  0.528519350000000,  0.197527865000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 63    coordinates: [  0.028519350000000,  0.697527865000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 64    coordinates: [  0.528519350000000,  0.697527865000000,  0.623756605000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 65    coordinates: [  0.330991485000000,  0.028519350000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 66    coordinates: [  0.830991485000000,  0.028519350000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 67    coordinates: [  0.330991485000000,  0.528519350000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 68    coordinates: [  0.830991485000000,  0.528519350000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 69    coordinates: [  0.330991485000000,  0.028519350000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 70    coordinates: [  0.830991485000000,  0.028519350000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 71    coordinates: [  0.330991485000000,  0.528519350000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 72    coordinates: [  0.830991485000000,  0.528519350000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 65  - symbol: O  # 73    coordinates: [  0.197527865000000,  0.169008515000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 74    coordinates: [  0.697527865000000,  0.169008515000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 75    coordinates: [  0.197527865000000,  0.669008515000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 76    coordinates: [  0.697527865000000,  0.669008515000000,  0.373756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 77    coordinates: [  0.197527865000000,  0.169008515000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 78    coordinates: [  0.697527865000000,  0.169008515000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 79    coordinates: [  0.197527865000000,  0.669008515000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: O  # 80    coordinates: [  0.697527865000000,  0.669008515000000,  0.873756605000000 ]    mass: 15.999400    reduced_to: 73  - symbol: S  # 81    coordinates: [  0.166666665000000,  0.333333335000000,  0.096124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 82    coordinates: [  0.666666665000000,  0.333333335000000,  0.096124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 83    coordinates: [  0.166666665000000,  0.833333335000000,  0.096124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 84    coordinates: [  0.666666665000000,  0.833333335000000,  0.096124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 85    coordinates: [  0.166666665000000,  0.333333335000000,  0.596124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 86    coordinates: [  0.666666665000000,  0.333333335000000,  0.596124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 87    coordinates: [  0.166666665000000,  0.833333335000000,  0.596124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 88    coordinates: [  0.666666665000000,  0.833333335000000,  0.596124020000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 89    coordinates: [  0.333333335000000,  0.166666665000000,  0.346124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 90    coordinates: [  0.833333335000000,  0.166666665000000,  0.346124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 91    coordinates: [  0.333333335000000,  0.666666665000000,  0.346124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 92    coordinates: [  0.833333335000000,  0.666666665000000,  0.346124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 93    coordinates: [  0.333333335000000,  0.166666665000000,  0.846124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 94    coordinates: [  0.833333335000000,  0.166666665000000,  0.846124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 95    coordinates: [  0.333333335000000,  0.666666665000000,  0.846124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 96    coordinates: [  0.833333335000000,  0.666666665000000,  0.846124020000000 ]    mass: 32.065000    reduced_to: 89  - symbol: K  # 97    coordinates: [  0.000000000000000,  0.000000000000000,  0.495241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 98    coordinates: [  0.500000000000000,  0.000000000000000,  0.495241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 99    coordinates: [  0.000000000000000,  0.500000000000000,  0.495241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 100    coordinates: [  0.500000000000000,  0.500000000000000,  0.495241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 101    coordinates: [  0.000000000000000,  0.000000000000000,  0.995241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 102    coordinates: [  0.500000000000000,  0.000000000000000,  0.995241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 103    coordinates: [  0.000000000000000,  0.500000000000000,  0.995241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 104    coordinates: [  0.500000000000000,  0.500000000000000,  0.995241040000000 ]    mass: 39.098300    reduced_to: 97  - symbol: K  # 105    coordinates: [  0.000000000000000,  0.000000000000000,  0.245241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 106    coordinates: [  0.500000000000000,  0.000000000000000,  0.245241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 107    coordinates: [  0.000000000000000,  0.500000000000000,  0.245241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 108    coordinates: [  0.500000000000000,  0.500000000000000,  0.245241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 109    coordinates: [  0.000000000000000,  0.000000000000000,  0.745241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 110    coordinates: [  0.500000000000000,  0.000000000000000,  0.745241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 111    coordinates: [  0.000000000000000,  0.500000000000000,  0.745241040000000 ]    mass: 39.098300    reduced_to: 105  - symbol: K  # 112    coordinates: [  0.500000000000000,  0.500000000000000,  0.745241040000000 ]    mass: 39.098300    reduced_to: 105born_effective_charge:- # 1 (Li)  - [  1.098340690000000, -0.121557890000000,  0.000000000000000 ]  - [  0.121557890000000,  1.098340700000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.126584850000000 ]- # 2 (Li)  - [  1.098340697962370, -0.121557885522224,  0.000000000000000 ]  - [  0.121557894477776,  1.098340692037630,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.126584850000000 ]- # 3 (O)  - [ -1.214328400000000,  0.428837330000000,  0.174421880000000 ]  - [  0.376550190000000, -1.854885090000000, -0.362530240000000 ]  - [  0.151676280000000, -0.400840010000000, -1.099201400000000 ]- # 4 (O)  - [ -1.346002891493969, -0.452572493219719, -0.226749457974381 ]  - [ -0.504859632947865, -1.723210598506032, -0.332318899688908 ]  - [ -0.271299491046986, -0.331775515914057, -1.099201400000000 ]- # 5 (O)  - [ -0.974565700000000,  0.011930120000000,  0.000000000000000 ]  - [ -0.011930120000000, -0.974565710000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.337631480000000 ]- # 6 (O)  - [ -2.043488943682696,  0.102165874829648, -0.401171337974381 ]  - [  0.049878731414909, -1.025724546317304,  0.030211340311092 ]  - [ -0.422975771046986,  0.069064494085943, -1.099201400000000 ]- # 7 (O)  - [ -0.974565707545379,  0.011930115655382,  0.000000000000000 ]  - [ -0.011930124344618, -0.974565702454621,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.337631480000000 ]- # 8 (O)  - [ -1.346002891493969, -0.452572493219719,  0.226749457974381 ]  - [ -0.504859632947865, -1.723210598506032,  0.332318899688908 ]  - [  0.271299491046986,  0.331775515914057, -1.099201400000000 ]- # 9 (O)  - [ -1.214328400000000,  0.428837330000000, -0.174421880000000 ]  - [  0.376550190000000, -1.854885090000000,  0.362530240000000 ]  - [ -0.151676280000000,  0.400840010000000, -1.099201400000000 ]- # 10 (O)  - [ -2.043488943682696,  0.102165874829648,  0.401171337974381 ]  - [  0.049878731414909, -1.025724546317304, -0.030211340311092 ]  - [  0.422975771046986, -0.069064494085943, -1.099201400000000 ]- # 11 (S)  - [  3.301414610000000, -0.014702470000000,  0.000000000000000 ]  - [  0.014702470000000,  3.301414620000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.240573300000000 ]- # 12 (S)  - [  3.301414617555924, -0.014702465652015,  0.000000000000000 ]  - [  0.014702474347985,  3.301414612444077,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.240573300000000 ]- # 13 (K)  - [  1.178630640000000,  0.045899540000000,  0.000000000000000 ]  - [ -0.045899540000000,  1.178630640000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.268077540000000 ]- # 14 (K)  - [  1.178630639825412,  0.045899539944249,  0.000000000000000 ]  - [ -0.045899540055751,  1.178630640174588,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.268077540000000 ]dielectric_constant:  - [  2.266077230000000,  0.000001160000000,  0.000000000000000 ]  - [ -0.000001170000000,  2.266077230000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  2.271660640000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0505436600000000,  0.0004041300000000, -0.0004762200000000 ]  - [   0.0025562200000000, -0.0003569000000000, -0.0008808500000000 ]  - [  -0.0000753800000000, -0.0011126300000000, -0.0005375100000000 ]  - [   0.0005791900000000,  0.0015409300000000, -0.0012325900000000 ]  - [  -0.0000048100000000,  0.0000244600000000, -0.0008846800000000 ]  - [   0.0000139300000000,  0.0000230900000000, -0.0008809000000000 ]  - [   0.0000029600000000,  0.0000211400000000, -0.0009100200000000 ]  - [   0.0000064400000000,  0.0000315900000000, -0.0008659600000000 ]  - [   0.0000167200000000, -0.0000690600000000, -0.0018907800000000 ]  - [  -0.0000254000000000,  0.0000042800000000,  0.0003906900000000 ]  - [  -0.0000687400000000, -0.0000698600000000, -0.0011568000000000 ]  - [   0.0000657000000000, -0.0000241900000000, -0.0008855000000000 ]  - [   0.0000138000000000, -0.0000292400000000, -0.0006798400000000 ]  - [  -0.0000219600000000,  0.0000435700000000, -0.0011116900000000 ]  - [  -0.0000690500000000, -0.0000323900000000, -0.0008651500000000 ]  - [   0.0000657800000000, -0.0000257800000000, -0.0008842700000000 ]  - [   0.0003097600000000,  0.0001447300000000,  0.0000904900000000 ]  - [  -0.0004221200000000,  0.0002036500000000,  0.0003746000000000 ]  - [  -0.0000330000000000,  0.0005008000000000,  0.0005020200000000 ]  - [  -0.0000723800000000, -0.0004402400000000, -0.0001386000000000 ]  - [   0.0001640800000000, -0.0003949400000000, -0.0000758300000000 ]  - [  -0.0004226100000000,  0.0003415100000000,  0.0001867600000000 ]  - [  -0.0000792100000000,  0.0003517100000000,  0.0001300000000000 ]  - [  -0.0000429900000000, -0.0001533100000000,  0.0002781800000000 ]  - [  -0.0040940300000000,  0.0005473800000000,  0.0011024600000000 ]  - [   0.0184953100000000, -0.0006527600000000,  0.0038498100000000 ]  - [   0.0000447300000000, -0.0023856300000000,  0.0003135900000000 ]  - [   0.0002808400000000,  0.0007200900000000,  0.0002282900000000 ]  - [   0.0000388300000000,  0.0001025200000000,  0.0002115200000000 ]  - [   0.0000535400000000,  0.0001048000000000,  0.0002207600000000 ]  - [   0.0000373400000000,  0.0000948400000000,  0.0002065300000000 ]  - [   0.0000566700000000,  0.0001150200000000,  0.0002201600000000 ]  - [   0.0002119600000000,  0.0000612000000000, -0.0002463600000000 ]  - [  -0.0002168000000000, -0.0000300500000000, -0.0002804200000000 ]  - [   0.0000101200000000,  0.0001144000000000, -0.0001220200000000 ]  - [   0.0000223500000000, -0.0001540400000000, -0.0003374600000000 ]  - [   0.0020671900000000,  0.0000139600000000, -0.0003294500000000 ]  - [  -0.0009188200000000,  0.0000455800000000, -0.0001772000000000 ]  - [   0.0000141700000000,  0.0004767700000000, -0.0006074700000000 ]  - [  -0.0000779400000000, -0.0005475200000000,  0.0000260600000000 ]  - [   0.0007827400000000, -0.0000308000000000,  0.0006705100000000 ]  - [  -0.0005937800000000,  0.0001356100000000, -0.0002502900000000 ]  - [   0.0001438000000000,  0.0000897000000000,  0.0003275400000000 ]  - [   0.0001799600000000, -0.0001368500000000,  0.0001852600000000 ]  - [   0.0012808200000000,  0.0000068100000000,  0.0009302000000000 ]  - [  -0.0004930000000000,  0.0000066700000000,  0.0003177600000000 ]  - [   0.0000838200000000,  0.0000812300000000,  0.0001475300000000 ]  - [   0.0001297200000000, -0.0000532000000000,  0.0002380700000000 ]  - [  -0.0018990200000000,  0.0005123800000000,  0.0034952700000000 ]  - [  -0.0018347800000000, -0.0030784600000000, -0.0057057600000000 ]  - [   0.0012296900000000, -0.0012310800000000,  0.0014713200000000 ]  - [  -0.0003355900000000,  0.0002456700000000, -0.0002419400000000 ]  - [   0.0000017800000000, -0.0000077700000000, -0.0002605900000000 ]  - [   0.0000091200000000, -0.0000103800000000, -0.0002186900000000 ]  - [   0.0000082900000000, -0.0000013400000000, -0.0002656100000000 ]  - [  -0.0000079300000000,  0.0000047300000000, -0.0002495600000000 ]  - [   0.0005431800000000,  0.0001467200000000, -0.0001104800000000 ]  - [  -0.0005789500000000, -0.0003086100000000,  0.0004635900000000 ]  - [   0.0000198700000000,  0.0002357700000000,  0.0000917300000000 ]  - [  -0.0001531500000000, -0.0004902000000000,  0.0004018700000000 ]  - [   0.0002105200000000,  0.0004399700000000, -0.0001738200000000 ]  - [  -0.0003338900000000, -0.0002427200000000,  0.0002210400000000 ]  - [   0.0000410800000000,  0.0003057100000000,  0.0002212800000000 ]  - [  -0.0001352500000000, -0.0004893900000000,  0.0001956200000000 ]  - [  -0.0030712200000000,  0.0027211000000000, -0.0001284600000000 ]  - [  -0.0003478300000000, -0.0061178200000000,  0.0000335600000000 ]  - [   0.0072075900000000,  0.0061127000000000, -0.0017423500000000 ]  - [  -0.0010584400000000,  0.0009375100000000, -0.0000111000000000 ]  - [   0.0000607600000000, -0.0001188300000000,  0.0002276700000000 ]  - [   0.0000691200000000, -0.0001180900000000,  0.0002242200000000 ]  - [   0.0000676200000000, -0.0001129600000000,  0.0002180200000000 ]  - [   0.0000559600000000, -0.0001004800000000,  0.0002208700000000 ]  - [   0.0073658700000000, -0.0078382000000000, -0.0017931000000000 ]  - [  -0.0063087600000000, -0.0025869700000000,  0.0004718600000000 ]  - [   0.0031881200000000,  0.0004041100000000, -0.0004692700000000 ]  - [  -0.0009365300000000, -0.0003575900000000,  0.0004347800000000 ]  - [  -0.0001013400000000, -0.0000187000000000,  0.0002121400000000 ]  - [  -0.0001189600000000, -0.0000177200000000,  0.0002172800000000 ]  - [  -0.0001088300000000, -0.0000079400000000,  0.0002161800000000 ]  - [  -0.0001106500000000, -0.0000197000000000,  0.0002101600000000 ]  - [  -0.0012710000000000, -0.0003028300000000,  0.0002110400000000 ]  - [   0.0012569900000000,  0.0001148200000000,  0.0002643100000000 ]  - [  -0.0000610900000000, -0.0006537600000000,  0.0000123200000000 ]  - [  -0.0000684300000000,  0.0008726700000000,  0.0003518100000000 ]  - [   0.0003421400000000, -0.0000103400000000,  0.0001861100000000 ]  - [   0.0010289800000000, -0.0000956800000000,  0.0001101300000000 ]  - [  -0.0000613300000000, -0.0005945100000000,  0.0005498300000000 ]  - [   0.0000497900000000,  0.0005993400000000, -0.0000135700000000 ]  - [   0.0143347100000000, -0.0066204300000000, -0.0060268600000000 ]  - [   0.0128813900000000,  0.0161016000000000,  0.0071989900000000 ]  - [  -0.0059380600000000,  0.0035274400000000, -0.0005769300000000 ]  - [   0.0011556000000000, -0.0013092600000000,  0.0002087800000000 ]  - [  -0.0000075400000000,  0.0000086500000000,  0.0002179600000000 ]  - [  -0.0000039500000000,  0.0000070800000000,  0.0001834800000000 ]  - [  -0.0000039100000000,  0.0000100700000000,  0.0002284500000000 ]  - [  -0.0000050400000000, -0.0000223900000000,  0.0002112600000000 ]  - [  -0.0017459500000000,  0.0000628600000000,  0.0002526400000000 ]  - [   0.0007884800000000,  0.0002210800000000,  0.0002720500000000 ]  - [   0.0021642800000000, -0.0023919000000000, -0.0023249900000000 ]  - [   0.0023452500000000,  0.0022305000000000,  0.0029152000000000 ]  - [  -0.0000595300000000,  0.0000086900000000,  0.0002723500000000 ]  - [   0.0000606800000000,  0.0000102000000000,  0.0002711400000000 ]  - [  -0.0000095000000000, -0.0000430100000000,  0.0003180700000000 ]  - [   0.0000101800000000,  0.0000259300000000,  0.0002228600000000 ]  - [  -0.0015532000000000, -0.0000274500000000,  0.0001782800000000 ]  - [   0.0011767700000000,  0.0002986600000000,  0.0002714300000000 ]  - [   0.0004383400000000, -0.0014465600000000,  0.0016945600000000 ]  - [   0.0006686100000000,  0.0009878400000000, -0.0010648100000000 ]  - [  -0.0000150100000000,  0.0000013900000000,  0.0002807800000000 ]  - [   0.0000188800000000,  0.0000105500000000,  0.0002721100000000 ]  - [  -0.0000102700000000, -0.0000187600000000,  0.0002155100000000 ]  - [   0.0000024600000000, -0.0000066300000000,  0.0003170600000000 ]- atom:    1  displacement:    [  -0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [   0.0518091600000000,  0.0004123900000000, -0.0004714100000000 ]  - [  -0.0025466000000000,  0.0004049700000000, -0.0008871800000000 ]  - [   0.0000830500000000,  0.0011638500000000, -0.0012324200000000 ]  - [  -0.0005795200000000, -0.0014962700000000, -0.0005381300000000 ]  - [   0.0000111300000000,  0.0000243800000000, -0.0008870000000000 ]  - [  -0.0000060100000000,  0.0000276100000000, -0.0008956700000000 ]  - [   0.0000046400000000,  0.0000293000000000, -0.0008610500000000 ]  - [   0.0000000700000000,  0.0000191900000000, -0.0009057300000000 ]  - [  -0.0000224400000000,  0.0000180300000000,  0.0001185700000000 ]  - [   0.0000188800000000, -0.0000565100000000, -0.0021691400000000 ]  - [   0.0000614100000000,  0.0000158300000000, -0.0006118900000000 ]  - [  -0.0000723600000000, -0.0000278900000000, -0.0008875100000000 ]  - [  -0.0000258700000000, -0.0000171600000000, -0.0010919700000000 ]  - [   0.0000228200000000, -0.0000919700000000, -0.0006607400000000 ]  - [   0.0000615700000000, -0.0000212700000000, -0.0009091400000000 ]  - [  -0.0000723300000000, -0.0000229100000000, -0.0008868300000000 ]  - [  -0.0004286300000000,  0.0000655900000000,  0.0003479300000000 ]  - [   0.0002997300000000,  0.0000136100000000,  0.0000701300000000 ]  - [  -0.0000957100000000, -0.0002747500000000, -0.0000564600000000 ]  - [  -0.0000522800000000,  0.0006630100000000,  0.0005846100000000 ]  - [  -0.0002994800000000,  0.0006332500000000,  0.0005462300000000 ]  - [   0.0002985900000000, -0.0001190500000000,  0.0002545000000000 ]  - [  -0.0000429700000000, -0.0001336500000000,  0.0003126700000000 ]  - [  -0.0000838700000000,  0.0003757600000000,  0.0001664800000000 ]  - [   0.0041704800000000, -0.0003007700000000, -0.0006516800000000 ]  - [  -0.0198455300000000,  0.0005186400000000, -0.0038803300000000 ]  - [   0.0000422900000000,  0.0026203200000000,  0.0001188800000000 ]  - [  -0.0001943700000000, -0.0005188800000000,  0.0001984300000000 ]  - [   0.0000527700000000,  0.0001074100000000,  0.0002211400000000 ]  - [   0.0000354400000000,  0.0000967400000000,  0.0002098600000000 ]  - [   0.0000506000000000,  0.0001064400000000,  0.0002212800000000 ]  - [   0.0000357600000000,  0.0000945800000000,  0.0002120900000000 ]  - [  -0.0002152200000000, -0.0000578700000000, -0.0002479100000000 ]  - [   0.0002144800000000,  0.0000312700000000, -0.0002178000000000 ]  - [  -0.0000124200000000, -0.0001148000000000, -0.0003676000000000 ]  - [  -0.0000248400000000,  0.0001553800000000, -0.0001581500000000 ]  - [  -0.0020654000000000, -0.0000174200000000, -0.0003330500000000 ]  - [   0.0009190100000000, -0.0000443500000000, -0.0003358400000000 ]  - [  -0.0000147500000000, -0.0004782700000000,  0.0001073400000000 ]  - [   0.0000770000000000,  0.0005468400000000, -0.0005367400000000 ]  - [  -0.0005570400000000,  0.0000643500000000, -0.0002399100000000 ]  - [   0.0008194600000000, -0.0001043800000000,  0.0006842800000000 ]  - [   0.0000788900000000, -0.0000581800000000,  0.0001004400000000 ]  - [   0.0000434300000000,  0.0001690200000000,  0.0002456400000000 ]  - [  -0.0010534200000000,  0.0000226700000000, -0.0004871900000000 ]  - [   0.0007018300000000,  0.0000252900000000,  0.0001028200000000 ]  - [   0.0001281100000000, -0.0000500600000000,  0.0002772200000000 ]  - [   0.0000866000000000,  0.0000822300000000,  0.0001895000000000 ]  - [   0.0019130400000000, -0.0004997000000000, -0.0039873100000000 ]  - [   0.0018531400000000,  0.0030907500000000,  0.0052309500000000 ]  - [  -0.0012384500000000,  0.0012397900000000, -0.0019866000000000 ]  - [   0.0003355900000000, -0.0002467900000000, -0.0002419200000000 ]  - [  -0.0000009600000000,  0.0000054600000000, -0.0002395300000000 ]  - [  -0.0000079500000000,  0.0000082900000000, -0.0002831000000000 ]  - [  -0.0000059500000000,  0.0000022400000000, -0.0002282200000000 ]  - [   0.0000083100000000, -0.0000071800000000, -0.0002501100000000 ]  - [  -0.0006403600000000, -0.0003576600000000,  0.0005429800000000 ]  - [   0.0004887000000000,  0.0001048200000000, -0.0000326200000000 ]  - [  -0.0001110600000000, -0.0004418800000000,  0.0003368300000000 ]  - [   0.0000641600000000,  0.0002877600000000,  0.0000266200000000 ]  - [  -0.0003057600000000, -0.0006507300000000,  0.0006253300000000 ]  - [   0.0002463800000000,  0.0000387000000000,  0.0002050800000000 ]  - [  -0.0001302500000000, -0.0005114000000000,  0.0002048900000000 ]  - [   0.0000499300000000,  0.0002893800000000,  0.0002301100000000 ]  - [   0.0032300800000000, -0.0029402100000000,  0.0005756500000000 ]  - [   0.0004743400000000,  0.0059379700000000,  0.0004143000000000 ]  - [  -0.0071440900000000, -0.0061958000000000,  0.0021394400000000 ]  - 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