# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/311d554d-8b10-4e2b-aa8a-67750a7d873e/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 Cs3Ru2Cl9 / P6_3/mmc (194) / materials id 541646](https://mdr.nims.go.jp/datasets/40c9911a-aca1-4a56-96fb-e8125d9597f6)

## 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/mmc"  number: 194  Hall_symbol: "-P 6c 2c"supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.183696460000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.591848230000000,     6.221263640000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.461427700000002 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452  - symbol: Cs # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.071705570000000 ]    mass: 132.905452  - symbol: Cs # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.571705570000000 ]    mass: 132.905452  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.928294430000000 ]    mass: 132.905452  - symbol: Cs # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.428294430000000 ]    mass: 132.905452  - symbol: Ru # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.825526920000000 ]    mass: 101.070000  - symbol: Ru # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.325526920000000 ]    mass: 101.070000  - symbol: Ru # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.174473080000000 ]    mass: 101.070000  - symbol: Ru # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.674473080000000 ]    mass: 101.070000  - symbol: Cl # 11    coordinates: [  0.491204690000000,  0.508795310000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.982409360000000,  0.491204690000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.508795310000000,  0.017590640000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.491204690000000,  0.982409360000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.017590640000000,  0.508795310000000,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.508795310000000,  0.491204690000000,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.181400740000000,  0.818599260000000,  0.096937290000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.362801490000000,  0.181400740000000,  0.596937290000000 ]    mass: 35.453000  - symbol: Cl # 19    coordinates: [  0.818599260000000,  0.637198510000000,  0.596937290000000 ]    mass: 35.453000  - symbol: Cl # 20    coordinates: [  0.181400740000000,  0.362801490000000,  0.096937290000000 ]    mass: 35.453000  - symbol: Cl # 21    coordinates: [  0.637198510000000,  0.818599260000000,  0.096937290000000 ]    mass: 35.453000  - symbol: Cl # 22    coordinates: [  0.818599260000000,  0.181400740000000,  0.903062710000000 ]    mass: 35.453000  - symbol: Cl # 23    coordinates: [  0.362801490000000,  0.181400740000000,  0.903062710000000 ]    mass: 35.453000  - symbol: Cl # 24    coordinates: [  0.818599260000000,  0.181400740000000,  0.596937290000000 ]    mass: 35.453000  - symbol: Cl # 25    coordinates: [  0.818599260000000,  0.637198510000000,  0.903062710000000 ]    mass: 35.453000  - symbol: Cl # 26    coordinates: [  0.181400740000000,  0.362801490000000,  0.403062710000000 ]    mass: 35.453000  - symbol: Cl # 27    coordinates: [  0.181400740000000,  0.818599260000000,  0.403062710000000 ]    mass: 35.453000  - symbol: Cl # 28    coordinates: [  0.637198510000000,  0.818599260000000,  0.403062710000000 ]    mass: 35.453000  reciprocal_lattice: # without 2pi  - [     0.139204099946060,     0.080369524413854,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.160739048827707,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.057269085734610 ] # c*unit_cell:  lattice:  - [     7.183696460000000,    -0.000000000000000,    -0.000000000000000 ] # a  - [    -3.591848230000000,     6.221263640000000,     0.000000000000000 ] # b  - [     0.000000000000000,    -0.000000000000000,    17.461427700000002 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 2  - symbol: Cs # 3    coordinates: [  0.666666670000000,  0.333333330000000,  0.071705570000000 ]    mass: 132.905452    reduced_to: 3  - symbol: Cs # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.571705570000000 ]    mass: 132.905452    reduced_to: 4  - symbol: Cs # 5    coordinates: [  0.333333330000000,  0.666666670000000,  0.928294430000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.428294430000000 ]    mass: 132.905452    reduced_to: 6  - symbol: Ru # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.825526920000000 ]    mass: 101.070000    reduced_to: 7  - symbol: Ru # 8    coordinates: [  0.333333330000000,  0.666666670000000,  0.325526920000000 ]    mass: 101.070000    reduced_to: 8  - symbol: Ru # 9    coordinates: [  0.333333330000000,  0.666666670000000,  0.174473080000000 ]    mass: 101.070000    reduced_to: 9  - symbol: Ru # 10    coordinates: [  0.666666670000000,  0.333333330000000,  0.674473080000000 ]    mass: 101.070000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.491204690000000,  0.508795310000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.982409360000000,  0.491204690000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.508795310000000,  0.017590640000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 13  - symbol: Cl # 14    coordinates: [  0.491204690000000,  0.982409360000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 14  - symbol: Cl # 15    coordinates: [  0.017590640000000,  0.508795310000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 15  - symbol: Cl # 16    coordinates: [  0.508795310000000,  0.491204690000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 16  - symbol: Cl # 17    coordinates: [  0.181400740000000,  0.818599260000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 17  - symbol: Cl # 18    coordinates: [  0.362801490000000,  0.181400740000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 18  - symbol: Cl # 19    coordinates: [  0.818599260000000,  0.637198510000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 19  - symbol: Cl # 20    coordinates: [  0.181400740000000,  0.362801490000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 20  - symbol: Cl # 21    coordinates: [  0.637198510000000,  0.818599260000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 21  - symbol: Cl # 22    coordinates: [  0.818599260000000,  0.181400740000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 22  - symbol: Cl # 23    coordinates: [  0.362801490000000,  0.181400740000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 23  - symbol: Cl # 24    coordinates: [  0.818599260000000,  0.181400740000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 24  - symbol: Cl # 25    coordinates: [  0.818599260000000,  0.637198510000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 25  - symbol: Cl # 26    coordinates: [  0.181400740000000,  0.362801490000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 26  - symbol: Cl # 27    coordinates: [  0.181400740000000,  0.818599260000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 27  - symbol: Cl # 28    coordinates: [  0.637198510000000,  0.818599260000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 28supercell:  lattice:  - [    14.367392920000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.183696460000000,    12.442527280000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.461427700000002 ] # c  points:  - symbol: Cs # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 2    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 3    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 132.905452    reduced_to: 1  - symbol: Cs # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 132.905452    reduced_to: 5  - symbol: Cs # 9    coordinates: [  0.333333335000000,  0.166666665000000,  0.071705570000000 ]    mass: 132.905452    reduced_to: 9  - symbol: Cs # 10    coordinates: [  0.833333335000000,  0.166666665000000,  0.071705570000000 ]    mass: 132.905452    reduced_to: 9  - symbol: Cs # 11    coordinates: [  0.333333335000000,  0.666666665000000,  0.071705570000000 ]    mass: 132.905452    reduced_to: 9  - symbol: Cs # 12    coordinates: [  0.833333335000000,  0.666666665000000,  0.071705570000000 ]    mass: 132.905452    reduced_to: 9  - symbol: Cs # 13    coordinates: [  0.166666665000000,  0.333333335000000,  0.571705570000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 14    coordinates: [  0.666666665000000,  0.333333335000000,  0.571705570000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 15    coordinates: [  0.166666665000000,  0.833333335000000,  0.571705570000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 16    coordinates: [  0.666666665000000,  0.833333335000000,  0.571705570000000 ]    mass: 132.905452    reduced_to: 13  - symbol: Cs # 17    coordinates: [  0.166666665000000,  0.333333335000000,  0.928294430000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 18    coordinates: [  0.666666665000000,  0.333333335000000,  0.928294430000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 19    coordinates: [  0.166666665000000,  0.833333335000000,  0.928294430000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 20    coordinates: [  0.666666665000000,  0.833333335000000,  0.928294430000000 ]    mass: 132.905452    reduced_to: 17  - symbol: Cs # 21    coordinates: [  0.333333335000000,  0.166666665000000,  0.428294430000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 22    coordinates: [  0.833333335000000,  0.166666665000000,  0.428294430000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 23    coordinates: [  0.333333335000000,  0.666666665000000,  0.428294430000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Cs # 24    coordinates: [  0.833333335000000,  0.666666665000000,  0.428294430000000 ]    mass: 132.905452    reduced_to: 21  - symbol: Ru # 25    coordinates: [  0.333333335000000,  0.166666665000000,  0.825526920000000 ]    mass: 101.070000    reduced_to: 25  - symbol: Ru # 26    coordinates: [  0.833333335000000,  0.166666665000000,  0.825526920000000 ]    mass: 101.070000    reduced_to: 25  - symbol: Ru # 27    coordinates: [  0.333333335000000,  0.666666665000000,  0.825526920000000 ]    mass: 101.070000    reduced_to: 25  - symbol: Ru # 28    coordinates: [  0.833333335000000,  0.666666665000000,  0.825526920000000 ]    mass: 101.070000    reduced_to: 25  - symbol: Ru # 29    coordinates: [  0.166666665000000,  0.333333335000000,  0.325526920000000 ]    mass: 101.070000    reduced_to: 29  - symbol: Ru # 30    coordinates: [  0.666666665000000,  0.333333335000000,  0.325526920000000 ]    mass: 101.070000    reduced_to: 29  - symbol: Ru # 31    coordinates: [  0.166666665000000,  0.833333335000000,  0.325526920000000 ]    mass: 101.070000    reduced_to: 29  - symbol: Ru # 32    coordinates: [  0.666666665000000,  0.833333335000000,  0.325526920000000 ]    mass: 101.070000    reduced_to: 29  - symbol: Ru # 33    coordinates: [  0.166666665000000,  0.333333335000000,  0.174473080000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 34    coordinates: [  0.666666665000000,  0.333333335000000,  0.174473080000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 35    coordinates: [  0.166666665000000,  0.833333335000000,  0.174473080000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 36    coordinates: [  0.666666665000000,  0.833333335000000,  0.174473080000000 ]    mass: 101.070000    reduced_to: 33  - symbol: Ru # 37    coordinates: [  0.333333335000000,  0.166666665000000,  0.674473080000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 38    coordinates: [  0.833333335000000,  0.166666665000000,  0.674473080000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 39    coordinates: [  0.333333335000000,  0.666666665000000,  0.674473080000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Ru # 40    coordinates: [  0.833333335000000,  0.666666665000000,  0.674473080000000 ]    mass: 101.070000    reduced_to: 37  - symbol: Cl # 41    coordinates: [  0.245602345000000,  0.254397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 42    coordinates: [  0.745602345000000,  0.254397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 43    coordinates: [  0.245602345000000,  0.754397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 44    coordinates: [  0.745602345000000,  0.754397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 41  - symbol: Cl # 45    coordinates: [  0.491204680000000,  0.245602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 46    coordinates: [  0.991204680000000,  0.245602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 47    coordinates: [  0.491204680000000,  0.745602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 48    coordinates: [  0.991204680000000,  0.745602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 45  - symbol: Cl # 49    coordinates: [  0.254397655000000,  0.008795320000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 50    coordinates: [  0.754397655000000,  0.008795320000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 51    coordinates: [  0.254397655000000,  0.508795320000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 52    coordinates: [  0.754397655000000,  0.508795320000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 49  - symbol: Cl # 53    coordinates: [  0.245602345000000,  0.491204680000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 54    coordinates: [  0.745602345000000,  0.491204680000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 55    coordinates: [  0.245602345000000,  0.991204680000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 56    coordinates: [  0.745602345000000,  0.991204680000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 53  - symbol: Cl # 57    coordinates: [  0.008795320000000,  0.254397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 58    coordinates: [  0.508795320000000,  0.254397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 59    coordinates: [  0.008795320000000,  0.754397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 60    coordinates: [  0.508795320000000,  0.754397655000000,  0.250000000000000 ]    mass: 35.453000    reduced_to: 57  - symbol: Cl # 61    coordinates: [  0.254397655000000,  0.245602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 62    coordinates: [  0.754397655000000,  0.245602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 63    coordinates: [  0.254397655000000,  0.745602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 64    coordinates: [  0.754397655000000,  0.745602345000000,  0.750000000000000 ]    mass: 35.453000    reduced_to: 61  - symbol: Cl # 65    coordinates: [  0.090700370000000,  0.409299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 66    coordinates: [  0.590700370000000,  0.409299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 67    coordinates: [  0.090700370000000,  0.909299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 68    coordinates: [  0.590700370000000,  0.909299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 65  - symbol: Cl # 69    coordinates: [  0.181400745000000,  0.090700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 70    coordinates: [  0.681400745000000,  0.090700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 71    coordinates: [  0.181400745000000,  0.590700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 72    coordinates: [  0.681400745000000,  0.590700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 69  - symbol: Cl # 73    coordinates: [  0.409299630000000,  0.318599255000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 74    coordinates: [  0.909299630000000,  0.318599255000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 75    coordinates: [  0.409299630000000,  0.818599255000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 76    coordinates: [  0.909299630000000,  0.818599255000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 73  - symbol: Cl # 77    coordinates: [  0.090700370000000,  0.181400745000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 78    coordinates: [  0.590700370000000,  0.181400745000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 79    coordinates: [  0.090700370000000,  0.681400745000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 80    coordinates: [  0.590700370000000,  0.681400745000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 77  - symbol: Cl # 81    coordinates: [  0.318599255000000,  0.409299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 82    coordinates: [  0.818599255000000,  0.409299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 83    coordinates: [  0.318599255000000,  0.909299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 84    coordinates: [  0.818599255000000,  0.909299630000000,  0.096937290000000 ]    mass: 35.453000    reduced_to: 81  - symbol: Cl # 85    coordinates: [  0.409299630000000,  0.090700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 86    coordinates: [  0.909299630000000,  0.090700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 87    coordinates: [  0.409299630000000,  0.590700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 88    coordinates: [  0.909299630000000,  0.590700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 85  - symbol: Cl # 89    coordinates: [  0.181400745000000,  0.090700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 90    coordinates: [  0.681400745000000,  0.090700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 91    coordinates: [  0.181400745000000,  0.590700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 92    coordinates: [  0.681400745000000,  0.590700370000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 89  - symbol: Cl # 93    coordinates: [  0.409299630000000,  0.090700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 93  - symbol: Cl # 94    coordinates: [  0.909299630000000,  0.090700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 93  - symbol: Cl # 95    coordinates: [  0.409299630000000,  0.590700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 93  - symbol: Cl # 96    coordinates: [  0.909299630000000,  0.590700370000000,  0.596937290000000 ]    mass: 35.453000    reduced_to: 93  - symbol: Cl # 97    coordinates: [  0.409299630000000,  0.318599255000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 98    coordinates: [  0.909299630000000,  0.318599255000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 99    coordinates: [  0.409299630000000,  0.818599255000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 100    coordinates: [  0.909299630000000,  0.818599255000000,  0.903062710000000 ]    mass: 35.453000    reduced_to: 97  - symbol: Cl # 101    coordinates: [  0.090700370000000,  0.181400745000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 101  - symbol: Cl # 102    coordinates: [  0.590700370000000,  0.181400745000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 101  - symbol: Cl # 103    coordinates: [  0.090700370000000,  0.681400745000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 101  - symbol: Cl # 104    coordinates: [  0.590700370000000,  0.681400745000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 101  - symbol: Cl # 105    coordinates: [  0.090700370000000,  0.409299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 106    coordinates: [  0.590700370000000,  0.409299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 107    coordinates: [  0.090700370000000,  0.909299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 108    coordinates: [  0.590700370000000,  0.909299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 105  - symbol: Cl # 109    coordinates: [  0.318599255000000,  0.409299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 110    coordinates: [  0.818599255000000,  0.409299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 111    coordinates: [  0.318599255000000,  0.909299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 109  - symbol: Cl # 112    coordinates: [  0.818599255000000,  0.909299630000000,  0.403062710000000 ]    mass: 35.453000    reduced_to: 109born_effective_charge:- # 1 (Cs)  - [  1.487523660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.487523660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.798088060000000 ]- # 2 (Cs)  - [  1.487523660000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.487523660000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.798088060000000 ]- # 3 (Cs)  - [  1.323927570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.323927570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.632131160000000 ]- # 4 (Cs)  - [  1.323927570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.323927570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.632131160000000 ]- # 5 (Cs)  - [  1.323927570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.323927570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.632131160000000 ]- # 6 (Cs)  - [  1.323927570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.323927570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.632131160000000 ]- # 7 (Ru)  - [  1.215199200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.215199200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.844264060000000 ]- # 8 (Ru)  - [  1.215199200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.215199200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.844264060000000 ]- # 9 (Ru)  - [  1.215199200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.215199200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.844264060000000 ]- # 10 (Ru)  - [  1.215199200000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  1.215199200000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.844264060000000 ]- # 11 (Cl)  - [ -0.874033710000000,  0.403718740000000,  0.000000000000000 ]  - [  0.403718740000000, -0.407859460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.662289080000000 ]- # 12 (Cl)  - [ -0.874033707323845, -0.403718743175675,  0.000000000000000 ]  - [ -0.403718739914483, -0.407859462676155,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.662289080000000 ]- # 13 (Cl)  - [ -0.174772337676155,  0.000000000729781,  0.000000000000000 ]  - [  0.000000002360377, -1.107120832323845,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.662289080000000 ]- # 14 (Cl)  - [ -0.174772337676155,  0.000000000729781,  0.000000000000000 ]  - [  0.000000002360377, -1.107120832323845,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.662289080000000 ]- # 15 (Cl)  - [ -0.874033707323845, -0.403718743175675,  0.000000000000000 ]  - [ -0.403718739914483, -0.407859462676155,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.662289080000000 ]- # 16 (Cl)  - [ -0.874033710000000,  0.403718740000000,  0.000000000000000 ]  - [  0.403718740000000, -0.407859460000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -0.662289080000000 ]- # 17 (Cl)  - [ -0.935678050000000,  0.280341330000000, -0.255037790000000 ]  - [  0.280341330000000, -0.611967760000000,  0.147246130000000 ]  - [ -0.416244420000000,  0.240318830000000, -0.960668540000000 ]- # 18 (Cl)  - [ -0.935678046010717, -0.280341333435496, -0.255037784446467 ]  - [ -0.280341331170932, -0.611967763989283, -0.147246139619002 ]  - [ -0.416244421367457, -0.240318827631495, -0.960668540000000 ]- # 19 (Cl)  - [ -0.450112618989283,  0.000000001737073, -0.000000005553533 ]  - [  0.000000002869355, -1.097533191010717,  0.294492269619002 ]  - [  0.000000001367457,  0.480637657631495, -0.960668540000000 ]- # 20 (Cl)  - [ -0.450112618989283,  0.000000001737073,  0.000000005553533 ]  - [  0.000000002869355, -1.097533191010717, -0.294492269619002 ]  - [ -0.000000001367457, -0.480637657631495, -0.960668540000000 ]- # 21 (Cl)  - [ -0.935678046010717, -0.280341333435496,  0.255037784446467 ]  - [ -0.280341331170932, -0.611967763989283,  0.147246139619002 ]  - [  0.416244421367457,  0.240318827631495, -0.960668540000000 ]- # 22 (Cl)  - [ -0.935678050000000,  0.280341330000000, -0.255037790000000 ]  - [  0.280341330000000, -0.611967760000000,  0.147246130000000 ]  - [ -0.416244420000000,  0.240318830000000, -0.960668540000000 ]- # 23 (Cl)  - [ -0.935678046010717, -0.280341333435496,  0.255037784446467 ]  - [ -0.280341331170932, -0.611967763989283,  0.147246139619002 ]  - [  0.416244421367457,  0.240318827631495, -0.960668540000000 ]- # 24 (Cl)  - [ -0.935678050000000,  0.280341330000000,  0.255037790000000 ]  - [  0.280341330000000, -0.611967760000000, -0.147246130000000 ]  - [  0.416244420000000, -0.240318830000000, -0.960668540000000 ]- # 25 (Cl)  - [ -0.450112618989283,  0.000000001737073,  0.000000005553533 ]  - [  0.000000002869355, -1.097533191010717, -0.294492269619002 ]  - [ -0.000000001367457, -0.480637657631495, -0.960668540000000 ]- # 26 (Cl)  - [ -0.450112618989283,  0.000000001737073, -0.000000005553533 ]  - [  0.000000002869355, -1.097533191010717,  0.294492269619002 ]  - [  0.000000001367457,  0.480637657631495, -0.960668540000000 ]- # 27 (Cl)  - [ -0.935678050000000,  0.280341330000000,  0.255037790000000 ]  - [  0.280341330000000, -0.611967760000000, -0.147246130000000 ]  - [  0.416244420000000, -0.240318830000000, -0.960668540000000 ]- # 28 (Cl)  - [ -0.935678046010717, -0.280341333435496, -0.255037784446467 ]  - [ -0.280341331170932, -0.611967763989283, -0.147246139619002 ]  - [ -0.416244421367457, -0.240318827631495, -0.960668540000000 ]dielectric_constant:  - [  3.759731290000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.759731290000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  4.321982190000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0155747800000000,  0.0000488500000000,  0.0000000000000000 ]  - [   0.0009769200000000,  0.0000009900000000,  0.0000000000000000 ]  - [   0.0000593600000000, -0.0005307100000000,  0.0000000000000000 ]  - [   0.0000577400000000,  0.0005294400000000,  0.0000000000000000 ]  - [  -0.0001362800000000, -0.0000003800000000,  0.0000000000000000 ]  - [   0.0000973200000000, -0.0000004800000000,  0.0000000000000000 ]  - [  -0.0000170500000000, -0.0000664800000000,  0.0000000000000000 ]  - [  -0.0000173100000000,  0.0000659500000000,  0.0000000000000000 ]  - [   0.0003100400000000,  0.0005711900000000, -0.0002324500000000 ]  - [   0.0003106300000000, -0.0005681500000000,  0.0007521100000000 ]  - [   0.0004548900000000, -0.0000012300000000,  0.0002612400000000 ]  - [  -0.0006763600000000,  0.0000003200000000,  0.0002617100000000 ]  - [  -0.0000852900000000, -0.0000001500000000,  0.0002599700000000 ]  - [   0.0000551600000000,  0.0000001600000000,  0.0002611900000000 ]  - [   0.0000543900000000, -0.0000803700000000,  0.0006347800000000 ]  - [   0.0000543900000000,  0.0000807400000000, -0.0001121800000000 ]  - [  -0.0000852900000000, -0.0000001500000000, -0.0002599700000000 ]  - [   0.0000551600000000,  0.0000001600000000, -0.0002611900000000 ]  - [   0.0000543900000000, -0.0000803700000000, -0.0006347800000000 ]  - [   0.0000543900000000,  0.0000807400000000,  0.0001121800000000 ]  - [   0.0003100400000000,  0.0005711900000000,  0.0002324500000000 ]  - [   0.0003106300000000, -0.0005681500000000, -0.0007521100000000 ]  - [   0.0004548900000000, -0.0000012300000000, -0.0002612400000000 ]  - [  -0.0006763600000000,  0.0000003200000000, -0.0002617100000000 ]  - [   0.0000038800000000,  0.0000526900000000,  0.0006915000000000 ]  - [   0.0000044800000000, -0.0000511100000000,  0.0008174400000000 ]  - [   0.0000637800000000,  0.0000006700000000,  0.0007517900000000 ]  - [  -0.0000855200000000,  0.0000008200000000,  0.0007521600000000 ]  - [  -0.0009235700000000, -0.0000054100000000,  0.0007515900000000 ]  - [   0.0000735500000000, -0.0000004500000000,  0.0007538300000000 ]  - [   0.0008054900000000, -0.0010043700000000,  0.0016555800000000 ]  - [   0.0008144800000000,  0.0009974200000000, -0.0001324400000000 ]  - [  -0.0009235700000000, -0.0000054100000000, -0.0007515900000000 ]  - [   0.0000735500000000, -0.0000004500000000, -0.0007538300000000 ]  - [   0.0008054900000000, -0.0010043700000000, -0.0016555800000000 ]  - [   0.0008144800000000,  0.0009974200000000,  0.0001324400000000 ]  - [   0.0000038800000000,  0.0000526900000000, -0.0006915000000000 ]  - [   0.0000044800000000, -0.0000511100000000, -0.0008174400000000 ]  - [   0.0000637800000000,  0.0000006700000000, -0.0007517900000000 ]  - [  -0.0000855200000000,  0.0000008200000000, -0.0007521600000000 ]  - [   0.0017116800000000,  0.0011317200000000,  0.0000000000000000 ]  - [  -0.0000854300000000,  0.0000355200000000,  0.0000000000000000 ]  - [  -0.0003684400000000,  0.0002331500000000,  0.0000000000000000 ]  - [   0.0005400600000000,  0.0017446200000000,  0.0000000000000000 ]  - [   0.0000167800000000,  0.0000235800000000,  0.0000000000000000 ]  - [   0.0001356300000000,  0.0000859800000000,  0.0000000000000000 ]  - [   0.0000111600000000,  0.0000138200000000,  0.0000000000000000 ]  - [   0.0001485400000000,  0.0000958300000000,  0.0000000000000000 ]  - [  -0.0000161900000000, -0.0001356300000000,  0.0000000000000000 ]  - [  -0.0000162400000000, -0.0000980400000000,  0.0000000000000000 ]  - [  -0.0000137100000000, -0.0001140200000000,  0.0000000000000000 ]  - [  -0.0000251000000000, -0.0001142300000000,  0.0000000000000000 ]  - [   0.0000339300000000,  0.0001141700000000,  0.0000000000000000 ]  - [  -0.0000248200000000,  0.0001130300000000,  0.0000000000000000 ]  - [   0.0037030800000000,  0.0014439400000000,  0.0000000000000000 ]  - [   0.0035298800000000, -0.0012093100000000,  0.0000000000000000 ]  - [   0.0015020000000000, -0.0012096600000000,  0.0000000000000000 ]  - [  -0.0002826100000000, -0.0001482100000000,  0.0000000000000000 ]  - [   0.0003570500000000, -0.0018908600000000,  0.0000000000000000 ]  - [  -0.0005655100000000, -0.0003451700000000,  0.0000000000000000 ]  - [  -0.0000667300000000,  0.0000297200000000,  0.0000000000000000 ]  - [  -0.0001863500000000,  0.0000925500000000,  0.0000000000000000 ]  - [  -0.0001870500000000,  0.0000995600000000,  0.0000000000000000 ]  - [  -0.0000498400000000,  0.0000176600000000,  0.0000000000000000 ]  - [   0.0000829000000000,  0.0000418400000000,  0.0001168200000000 ]  - [  -0.0000431500000000, -0.0000504700000000, -0.0000374300000000 ]  - [   0.0011057500000000, -0.0005294500000000, -0.0021175700000000 ]  - [  -0.0005084400000000,  0.0001343700000000, -0.0002914200000000 ]  - [  -0.0000375000000000, -0.0000534600000000, -0.0000929300000000 ]  - [  -0.0000783500000000,  0.0000004700000000,  0.0000728400000000 ]  - [  -0.0001079600000000, -0.0000160500000000, -0.0000431500000000 ]  - [   0.0000169900000000, -0.0000200100000000,  0.0000364000000000 ]  - [  -0.0000151300000000, -0.0000380400000000, -0.0000417700000000 ]  - [  -0.0000152700000000,  0.0001046100000000,  0.0000333800000000 ]  - [  -0.0000815700000000,  0.0000325800000000, -0.0000031900000000 ]  - [   0.0000533300000000,  0.0000325500000000, -0.0000031500000000 ]  - [   0.0001929600000000, -0.0000333400000000,  0.0000012300000000 ]  - [  -0.0001319200000000, -0.0000326900000000, -0.0000034800000000 ]  - [  -0.0000617200000000,  0.0005281200000000,  0.0004070900000000 ]  - [  -0.0000622700000000, -0.0005899900000000, -0.0004104500000000 ]  - [   0.0001377100000000, -0.0000080300000000, -0.0001234800000000 ]  - [   0.0000105500000000,  0.0000830000000000,  0.0000306700000000 ]  - [  -0.0004547100000000, -0.0001012500000000,  0.0002857100000000 ]  - [   0.0011284300000000,  0.0005377600000000,  0.0020668800000000 ]  - [  -0.0000227700000000, -0.0000342300000000,  0.0000814000000000 ]  - [   0.0000175500000000,  0.0000198000000000, -0.0000846500000000 ]  - [  -0.0000544600000000, -0.0000164800000000, -0.0000369900000000 ]  - [   0.0000707800000000, -0.0000127900000000,  0.0000426800000000 ]  - [  -0.0000375000000000, -0.0000534600000000,  0.0000929300000000 ]  - [  -0.0000783500000000,  0.0000004700000000, -0.0000728400000000 ]  - [  -0.0001079600000000, -0.0000160500000000,  0.0000431500000000 ]  - [   0.0000169900000000, -0.0000200100000000, -0.0000364000000000 ]  - [  -0.0000227700000000, -0.0000342300000000, -0.0000814000000000 ]  - [   0.0000175500000000,  0.0000198000000000,  0.0000846500000000 ]  - [  -0.0000544600000000, -0.0000164800000000,  0.0000369900000000 ]  - [   0.0000707800000000, -0.0000127900000000, -0.0000426800000000 ]  - [  -0.0000151300000000, -0.0000380400000000,  0.0000417700000000 ]  - [  -0.0000152700000000,  0.0001046100000000, -0.0000333800000000 ]  - [  -0.0000815700000000,  0.0000325800000000,  0.0000031900000000 ]  - [   0.0000533300000000,  0.0000325500000000,  0.0000031500000000 ]  - [   0.0001929600000000, -0.0000333400000000, -0.0000012300000000 ]  - [  -0.0001319200000000, -0.0000326900000000,  0.0000034800000000 ]  - [  -0.0000617200000000,  0.0005281200000000, -0.0004070900000000 ]  - [  -0.0000622700000000, -0.0005899900000000,  0.0004104500000000 ]  - [   0.0000829000000000,  0.0000418400000000, -0.0001168200000000 ]  - 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