# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/9d2f2be3-3e0e-45dd-b52a-8b3af2f23c68/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 Yb(ErS2)2 / Pnma (62) / materials id 865865](https://mdr.nims.go.jp/datasets/d11b39e7-1323-4678-8d50-61b8dcca8f8e)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   4,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.637981880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.802573900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.815367960000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.631839550000000,  0.750000000000000,  0.417048630000000 ]    mass: 173.054000  - symbol: Yb # 2    coordinates: [  0.868160450000000,  0.250000000000000,  0.917048630000000 ]    mass: 173.054000  - symbol: Yb # 3    coordinates: [  0.131839550000000,  0.750000000000000,  0.082951370000000 ]    mass: 173.054000  - symbol: Yb # 4    coordinates: [  0.368160450000000,  0.250000000000000,  0.582951370000000 ]    mass: 173.054000  - symbol: Er # 5    coordinates: [  0.892928830000000,  0.750000000000000,  0.585027650000000 ]    mass: 167.259000  - symbol: Er # 6    coordinates: [  0.607071170000000,  0.250000000000000,  0.085027650000000 ]    mass: 167.259000  - symbol: Er # 7    coordinates: [  0.392928830000000,  0.750000000000000,  0.914972350000000 ]    mass: 167.259000  - symbol: Er # 8    coordinates: [  0.107071170000000,  0.250000000000000,  0.414972350000000 ]    mass: 167.259000  - symbol: Er # 9    coordinates: [  0.853812090000000,  0.750000000000000,  0.201421710000000 ]    mass: 167.259000  - symbol: Er # 10    coordinates: [  0.646187910000000,  0.250000000000000,  0.701421710000000 ]    mass: 167.259000  - symbol: Er # 11    coordinates: [  0.353812090000000,  0.750000000000000,  0.298578290000000 ]    mass: 167.259000  - symbol: Er # 12    coordinates: [  0.146187910000000,  0.250000000000000,  0.798578290000000 ]    mass: 167.259000  - symbol: S  # 13    coordinates: [  0.528022620000000,  0.750000000000000,  0.615366660000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.971977380000000,  0.250000000000000,  0.115366660000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.028022620000000,  0.750000000000000,  0.884633340000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.471977380000000,  0.250000000000000,  0.384633340000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.782799780000000,  0.750000000000000,  0.765483750000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.717200220000000,  0.250000000000000,  0.265483750000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.282799780000000,  0.750000000000000,  0.734516250000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.217200220000000,  0.250000000000000,  0.234516250000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.963882970000000,  0.750000000000000,  0.382524120000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.536117030000000,  0.250000000000000,  0.882524120000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.463882970000000,  0.750000000000000,  0.117475880000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.036117030000000,  0.250000000000000,  0.617475880000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.743038380000000,  0.750000000000000,  0.023927230000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.756961620000000,  0.250000000000000,  0.523927230000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.243038380000000,  0.750000000000000,  0.476072770000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.256961620000000,  0.250000000000000,  0.976072770000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.079126557506981,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.262979767467504,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.078031313897600 ] # c*unit_cell:  lattice:  - [    12.637981880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     3.802573900000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.815367960000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.631839550000000,  0.750000000000000,  0.417048630000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.868160450000000,  0.250000000000000,  0.917048630000000 ]    mass: 173.054000    reduced_to: 2  - symbol: Yb # 3    coordinates: [  0.131839550000000,  0.750000000000000,  0.082951370000000 ]    mass: 173.054000    reduced_to: 3  - symbol: Yb # 4    coordinates: [  0.368160450000000,  0.250000000000000,  0.582951370000000 ]    mass: 173.054000    reduced_to: 4  - symbol: Er # 5    coordinates: [  0.892928830000000,  0.750000000000000,  0.585027650000000 ]    mass: 167.259000    reduced_to: 5  - symbol: Er # 6    coordinates: [  0.607071170000000,  0.250000000000000,  0.085027650000000 ]    mass: 167.259000    reduced_to: 6  - symbol: Er # 7    coordinates: [  0.392928830000000,  0.750000000000000,  0.914972350000000 ]    mass: 167.259000    reduced_to: 7  - symbol: Er # 8    coordinates: [  0.107071170000000,  0.250000000000000,  0.414972350000000 ]    mass: 167.259000    reduced_to: 8  - symbol: Er # 9    coordinates: [  0.853812090000000,  0.750000000000000,  0.201421710000000 ]    mass: 167.259000    reduced_to: 9  - symbol: Er # 10    coordinates: [  0.646187910000000,  0.250000000000000,  0.701421710000000 ]    mass: 167.259000    reduced_to: 10  - symbol: Er # 11    coordinates: [  0.353812090000000,  0.750000000000000,  0.298578290000000 ]    mass: 167.259000    reduced_to: 11  - symbol: Er # 12    coordinates: [  0.146187910000000,  0.250000000000000,  0.798578290000000 ]    mass: 167.259000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.528022620000000,  0.750000000000000,  0.615366660000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.971977380000000,  0.250000000000000,  0.115366660000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.028022620000000,  0.750000000000000,  0.884633340000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.471977380000000,  0.250000000000000,  0.384633340000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.782799780000000,  0.750000000000000,  0.765483750000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.717200220000000,  0.250000000000000,  0.265483750000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.282799780000000,  0.750000000000000,  0.734516250000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.217200220000000,  0.250000000000000,  0.234516250000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.963882970000000,  0.750000000000000,  0.382524120000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.536117030000000,  0.250000000000000,  0.882524120000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.463882970000000,  0.750000000000000,  0.117475880000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.036117030000000,  0.250000000000000,  0.617475880000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.743038380000000,  0.750000000000000,  0.023927230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.756961620000000,  0.250000000000000,  0.523927230000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.243038380000000,  0.750000000000000,  0.476072770000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.256961620000000,  0.250000000000000,  0.976072770000000 ]    mass: 32.065000    reduced_to: 28supercell:  lattice:  - [    12.637981880000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.210295600000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.815367960000000 ] # c  points:  - symbol: Yb # 1    coordinates: [  0.631839550000000,  0.187500000000000,  0.417048630000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 2    coordinates: [  0.631839550000000,  0.437500000000000,  0.417048630000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 3    coordinates: [  0.631839550000000,  0.687500000000000,  0.417048630000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 4    coordinates: [  0.631839550000000,  0.937500000000000,  0.417048630000000 ]    mass: 173.054000    reduced_to: 1  - symbol: Yb # 5    coordinates: [  0.868160450000000,  0.062500000000000,  0.917048630000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 6    coordinates: [  0.868160450000000,  0.312500000000000,  0.917048630000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 7    coordinates: [  0.868160450000000,  0.562500000000000,  0.917048630000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 8    coordinates: [  0.868160450000000,  0.812500000000000,  0.917048630000000 ]    mass: 173.054000    reduced_to: 5  - symbol: Yb # 9    coordinates: [  0.131839550000000,  0.187500000000000,  0.082951370000000 ]    mass: 173.054000    reduced_to: 9  - symbol: Yb # 10    coordinates: [  0.131839550000000,  0.437500000000000,  0.082951370000000 ]    mass: 173.054000    reduced_to: 9  - symbol: Yb # 11    coordinates: [  0.131839550000000,  0.687500000000000,  0.082951370000000 ]    mass: 173.054000    reduced_to: 9  - symbol: Yb # 12    coordinates: [  0.131839550000000,  0.937500000000000,  0.082951370000000 ]    mass: 173.054000    reduced_to: 9  - symbol: Yb # 13    coordinates: [  0.368160450000000,  0.062500000000000,  0.582951370000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 14    coordinates: [  0.368160450000000,  0.312500000000000,  0.582951370000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 15    coordinates: [  0.368160450000000,  0.562500000000000,  0.582951370000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Yb # 16    coordinates: [  0.368160450000000,  0.812500000000000,  0.582951370000000 ]    mass: 173.054000    reduced_to: 13  - symbol: Er # 17    coordinates: [  0.892928830000000,  0.187500000000000,  0.585027650000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 18    coordinates: [  0.892928830000000,  0.437500000000000,  0.585027650000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 19    coordinates: [  0.892928830000000,  0.687500000000000,  0.585027650000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 20    coordinates: [  0.892928830000000,  0.937500000000000,  0.585027650000000 ]    mass: 167.259000    reduced_to: 17  - symbol: Er # 21    coordinates: [  0.607071170000000,  0.062500000000000,  0.085027650000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 22    coordinates: [  0.607071170000000,  0.312500000000000,  0.085027650000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 23    coordinates: [  0.607071170000000,  0.562500000000000,  0.085027650000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 24    coordinates: [  0.607071170000000,  0.812500000000000,  0.085027650000000 ]    mass: 167.259000    reduced_to: 21  - symbol: Er # 25    coordinates: [  0.392928830000000,  0.187500000000000,  0.914972350000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 26    coordinates: [  0.392928830000000,  0.437500000000000,  0.914972350000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 27    coordinates: [  0.392928830000000,  0.687500000000000,  0.914972350000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 28    coordinates: [  0.392928830000000,  0.937500000000000,  0.914972350000000 ]    mass: 167.259000    reduced_to: 25  - symbol: Er # 29    coordinates: [  0.107071170000000,  0.062500000000000,  0.414972350000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 30    coordinates: [  0.107071170000000,  0.312500000000000,  0.414972350000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 31    coordinates: [  0.107071170000000,  0.562500000000000,  0.414972350000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 32    coordinates: [  0.107071170000000,  0.812500000000000,  0.414972350000000 ]    mass: 167.259000    reduced_to: 29  - symbol: Er # 33    coordinates: [  0.853812090000000,  0.187500000000000,  0.201421710000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 34    coordinates: [  0.853812090000000,  0.437500000000000,  0.201421710000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 35    coordinates: [  0.853812090000000,  0.687500000000000,  0.201421710000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 36    coordinates: [  0.853812090000000,  0.937500000000000,  0.201421710000000 ]    mass: 167.259000    reduced_to: 33  - symbol: Er # 37    coordinates: [  0.646187910000000,  0.062500000000000,  0.701421710000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 38    coordinates: [  0.646187910000000,  0.312500000000000,  0.701421710000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 39    coordinates: [  0.646187910000000,  0.562500000000000,  0.701421710000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 40    coordinates: [  0.646187910000000,  0.812500000000000,  0.701421710000000 ]    mass: 167.259000    reduced_to: 37  - symbol: Er # 41    coordinates: [  0.353812090000000,  0.187500000000000,  0.298578290000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 42    coordinates: [  0.353812090000000,  0.437500000000000,  0.298578290000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 43    coordinates: [  0.353812090000000,  0.687500000000000,  0.298578290000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 44    coordinates: [  0.353812090000000,  0.937500000000000,  0.298578290000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 45    coordinates: [  0.146187910000000,  0.062500000000000,  0.798578290000000 ]    mass: 167.259000    reduced_to: 45  - symbol: Er # 46    coordinates: [  0.146187910000000,  0.312500000000000,  0.798578290000000 ]    mass: 167.259000    reduced_to: 45  - symbol: Er # 47    coordinates: [  0.146187910000000,  0.562500000000000,  0.798578290000000 ]    mass: 167.259000    reduced_to: 45  - symbol: Er # 48    coordinates: [  0.146187910000000,  0.812500000000000,  0.798578290000000 ]    mass: 167.259000    reduced_to: 45  - symbol: S  # 49    coordinates: [  0.528022620000000,  0.187500000000000,  0.615366660000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 50    coordinates: [  0.528022620000000,  0.437500000000000,  0.615366660000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 51    coordinates: [  0.528022620000000,  0.687500000000000,  0.615366660000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 52    coordinates: [  0.528022620000000,  0.937500000000000,  0.615366660000000 ]    mass: 32.065000    reduced_to: 49  - symbol: S  # 53    coordinates: [  0.971977380000000,  0.062500000000000,  0.115366660000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 54    coordinates: [  0.971977380000000,  0.312500000000000,  0.115366660000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 55    coordinates: [  0.971977380000000,  0.562500000000000,  0.115366660000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 56    coordinates: [  0.971977380000000,  0.812500000000000,  0.115366660000000 ]    mass: 32.065000    reduced_to: 53  - symbol: S  # 57    coordinates: [  0.028022620000000,  0.187500000000000,  0.884633340000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 58    coordinates: [  0.028022620000000,  0.437500000000000,  0.884633340000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 59    coordinates: [  0.028022620000000,  0.687500000000000,  0.884633340000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 60    coordinates: [  0.028022620000000,  0.937500000000000,  0.884633340000000 ]    mass: 32.065000    reduced_to: 57  - symbol: S  # 61    coordinates: [  0.471977380000000,  0.062500000000000,  0.384633340000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 62    coordinates: [  0.471977380000000,  0.312500000000000,  0.384633340000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 63    coordinates: [  0.471977380000000,  0.562500000000000,  0.384633340000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 64    coordinates: [  0.471977380000000,  0.812500000000000,  0.384633340000000 ]    mass: 32.065000    reduced_to: 61  - symbol: S  # 65    coordinates: [  0.782799780000000,  0.187500000000000,  0.765483750000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 66    coordinates: [  0.782799780000000,  0.437500000000000,  0.765483750000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 67    coordinates: [  0.782799780000000,  0.687500000000000,  0.765483750000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 68    coordinates: [  0.782799780000000,  0.937500000000000,  0.765483750000000 ]    mass: 32.065000    reduced_to: 65  - symbol: S  # 69    coordinates: [  0.717200220000000,  0.062500000000000,  0.265483750000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 70    coordinates: [  0.717200220000000,  0.312500000000000,  0.265483750000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 71    coordinates: [  0.717200220000000,  0.562500000000000,  0.265483750000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 72    coordinates: [  0.717200220000000,  0.812500000000000,  0.265483750000000 ]    mass: 32.065000    reduced_to: 69  - symbol: S  # 73    coordinates: [  0.282799780000000,  0.187500000000000,  0.734516250000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.282799780000000,  0.437500000000000,  0.734516250000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.282799780000000,  0.687500000000000,  0.734516250000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.282799780000000,  0.937500000000000,  0.734516250000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.217200220000000,  0.062500000000000,  0.234516250000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 78    coordinates: [  0.217200220000000,  0.312500000000000,  0.234516250000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 79    coordinates: [  0.217200220000000,  0.562500000000000,  0.234516250000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 80    coordinates: [  0.217200220000000,  0.812500000000000,  0.234516250000000 ]    mass: 32.065000    reduced_to: 77  - symbol: S  # 81    coordinates: [  0.963882970000000,  0.187500000000000,  0.382524120000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 82    coordinates: [  0.963882970000000,  0.437500000000000,  0.382524120000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 83    coordinates: [  0.963882970000000,  0.687500000000000,  0.382524120000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 84    coordinates: [  0.963882970000000,  0.937500000000000,  0.382524120000000 ]    mass: 32.065000    reduced_to: 81  - symbol: S  # 85    coordinates: [  0.536117030000000,  0.062500000000000,  0.882524120000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 86    coordinates: [  0.536117030000000,  0.312500000000000,  0.882524120000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 87    coordinates: [  0.536117030000000,  0.562500000000000,  0.882524120000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 88    coordinates: [  0.536117030000000,  0.812500000000000,  0.882524120000000 ]    mass: 32.065000    reduced_to: 85  - symbol: S  # 89    coordinates: [  0.463882970000000,  0.187500000000000,  0.117475880000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 90    coordinates: [  0.463882970000000,  0.437500000000000,  0.117475880000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 91    coordinates: [  0.463882970000000,  0.687500000000000,  0.117475880000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 92    coordinates: [  0.463882970000000,  0.937500000000000,  0.117475880000000 ]    mass: 32.065000    reduced_to: 89  - symbol: S  # 93    coordinates: [  0.036117030000000,  0.062500000000000,  0.617475880000000 ]    mass: 32.065000    reduced_to: 93  - symbol: S  # 94    coordinates: [  0.036117030000000,  0.312500000000000,  0.617475880000000 ]    mass: 32.065000    reduced_to: 93  - symbol: S  # 95    coordinates: [  0.036117030000000,  0.562500000000000,  0.617475880000000 ]    mass: 32.065000    reduced_to: 93  - symbol: S  # 96    coordinates: [  0.036117030000000,  0.812500000000000,  0.617475880000000 ]    mass: 32.065000    reduced_to: 93  - symbol: S  # 97    coordinates: [  0.743038380000000,  0.187500000000000,  0.023927230000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 98    coordinates: [  0.743038380000000,  0.437500000000000,  0.023927230000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 99    coordinates: [  0.743038380000000,  0.687500000000000,  0.023927230000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 100    coordinates: [  0.743038380000000,  0.937500000000000,  0.023927230000000 ]    mass: 32.065000    reduced_to: 97  - symbol: S  # 101    coordinates: [  0.756961620000000,  0.062500000000000,  0.523927230000000 ]    mass: 32.065000    reduced_to: 101  - symbol: S  # 102    coordinates: [  0.756961620000000,  0.312500000000000,  0.523927230000000 ]    mass: 32.065000    reduced_to: 101  - symbol: S  # 103    coordinates: [  0.756961620000000,  0.562500000000000,  0.523927230000000 ]    mass: 32.065000    reduced_to: 101  - symbol: S  # 104    coordinates: [  0.756961620000000,  0.812500000000000,  0.523927230000000 ]    mass: 32.065000    reduced_to: 101  - symbol: S  # 105    coordinates: [  0.243038380000000,  0.187500000000000,  0.476072770000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 106    coordinates: [  0.243038380000000,  0.437500000000000,  0.476072770000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 107    coordinates: [  0.243038380000000,  0.687500000000000,  0.476072770000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 108    coordinates: [  0.243038380000000,  0.937500000000000,  0.476072770000000 ]    mass: 32.065000    reduced_to: 105  - symbol: S  # 109    coordinates: [  0.256961620000000,  0.062500000000000,  0.976072770000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 110    coordinates: [  0.256961620000000,  0.312500000000000,  0.976072770000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 111    coordinates: [  0.256961620000000,  0.562500000000000,  0.976072770000000 ]    mass: 32.065000    reduced_to: 109  - symbol: S  # 112    coordinates: [  0.256961620000000,  0.812500000000000,  0.976072770000000 ]    mass: 32.065000    reduced_to: 109born_effective_charge:- # 1 (Yb)  - [  2.772156370000000,  0.000000000000000,  0.112012670000000 ]  - [  0.000000000000000,  2.694181270000000,  0.000000000000000 ]  - [  0.116332730000000,  0.000000000000000,  2.794108100000000 ]- # 2 (Yb)  - [  2.772156370000000,  0.000000000000000, -0.112012670000000 ]  - [  0.000000000000000,  2.694181270000000,  0.000000000000000 ]  - [ -0.116332730000000,  0.000000000000000,  2.794108100000000 ]- # 3 (Yb)  - [  2.772156370000000,  0.000000000000000, -0.112012670000000 ]  - [  0.000000000000000,  2.694181270000000,  0.000000000000000 ]  - [ -0.116332730000000,  0.000000000000000,  2.794108100000000 ]- # 4 (Yb)  - [  2.772156370000000,  0.000000000000000,  0.112012670000000 ]  - [  0.000000000000000,  2.694181270000000,  0.000000000000000 ]  - [  0.116332730000000,  0.000000000000000,  2.794108100000000 ]- # 5 (Er)  - [  4.030174150000000,  0.000000000000000, -0.565628800000000 ]  - [  0.000000000000000,  4.394355240000000,  0.000000000000000 ]  - [ -0.507387150000000,  0.000000000000000,  3.098505660000000 ]- # 6 (Er)  - [  4.030174150000000,  0.000000000000000,  0.565628800000000 ]  - [  0.000000000000000,  4.394355240000000,  0.000000000000000 ]  - [  0.507387150000000,  0.000000000000000,  3.098505660000000 ]- # 7 (Er)  - [  4.030174150000000,  0.000000000000000,  0.565628800000000 ]  - [  0.000000000000000,  4.394355240000000,  0.000000000000000 ]  - [  0.507387150000000,  0.000000000000000,  3.098505660000000 ]- # 8 (Er)  - [  4.030174150000000,  0.000000000000000, -0.565628800000000 ]  - [  0.000000000000000,  4.394355240000000,  0.000000000000000 ]  - [ -0.507387150000000,  0.000000000000000,  3.098505660000000 ]- # 9 (Er)  - [  3.658632170000000,  0.000000000000000,  0.461753740000000 ]  - [  0.000000000000000,  4.504073580000000,  0.000000000000000 ]  - [  0.435116970000000,  0.000000000000000,  3.503123350000000 ]- # 10 (Er)  - [  3.658632170000000,  0.000000000000000, -0.461753740000000 ]  - [  0.000000000000000,  4.504073580000000,  0.000000000000000 ]  - [ -0.435116970000000,  0.000000000000000,  3.503123350000000 ]- # 11 (Er)  - [  3.658632170000000,  0.000000000000000, -0.461753740000000 ]  - [  0.000000000000000,  4.504073580000000,  0.000000000000000 ]  - [ -0.435116970000000,  0.000000000000000,  3.503123350000000 ]- # 12 (Er)  - [  3.658632170000000,  0.000000000000000,  0.461753740000000 ]  - [  0.000000000000000,  4.504073580000000,  0.000000000000000 ]  - [  0.435116970000000,  0.000000000000000,  3.503123350000000 ]- # 13 (S)  - [ -2.700971610000000,  0.000000000000000, -0.510543450000000 ]  - [  0.000000000000000, -3.258789500000000,  0.000000000000000 ]  - [ -0.307192220000000,  0.000000000000000, -2.035145970000000 ]- # 14 (S)  - [ -2.700971610000000,  0.000000000000000,  0.510543450000000 ]  - [  0.000000000000000, -3.258789500000000,  0.000000000000000 ]  - [  0.307192220000000,  0.000000000000000, -2.035145970000000 ]- # 15 (S)  - [ -2.700971610000000,  0.000000000000000,  0.510543450000000 ]  - [  0.000000000000000, -3.258789500000000,  0.000000000000000 ]  - [  0.307192220000000,  0.000000000000000, -2.035145970000000 ]- # 16 (S)  - [ -2.700971610000000,  0.000000000000000, -0.510543450000000 ]  - [  0.000000000000000, -3.258789500000000,  0.000000000000000 ]  - [ -0.307192220000000,  0.000000000000000, -2.035145970000000 ]- # 17 (S)  - [ -2.437943630000000,  0.000000000000000, -0.048010670000000 ]  - [  0.000000000000000, -2.913673100000000,  0.000000000000000 ]  - [ -0.089938810000000,  0.000000000000000, -2.393347970000000 ]- # 18 (S)  - [ -2.437943630000000,  0.000000000000000,  0.048010670000000 ]  - [  0.000000000000000, -2.913673100000000,  0.000000000000000 ]  - [  0.089938810000000,  0.000000000000000, -2.393347970000000 ]- # 19 (S)  - [ -2.437943630000000,  0.000000000000000,  0.048010670000000 ]  - [  0.000000000000000, -2.913673100000000,  0.000000000000000 ]  - [  0.089938810000000,  0.000000000000000, -2.393347970000000 ]- # 20 (S)  - [ -2.437943630000000,  0.000000000000000, -0.048010670000000 ]  - [  0.000000000000000, -2.913673100000000,  0.000000000000000 ]  - [ -0.089938810000000,  0.000000000000000, -2.393347970000000 ]- # 21 (S)  - [ -2.648631290000000,  0.000000000000000, -0.306351580000000 ]  - [  0.000000000000000, -2.431980560000000,  0.000000000000000 ]  - [ -0.385246830000000,  0.000000000000000, -2.929717830000000 ]- # 22 (S)  - [ -2.648631290000000,  0.000000000000000,  0.306351580000000 ]  - [  0.000000000000000, -2.431980560000000,  0.000000000000000 ]  - [  0.385246830000000,  0.000000000000000, -2.929717830000000 ]- # 23 (S)  - [ -2.648631290000000,  0.000000000000000,  0.306351580000000 ]  - [  0.000000000000000, -2.431980560000000,  0.000000000000000 ]  - [  0.385246830000000,  0.000000000000000, -2.929717830000000 ]- # 24 (S)  - [ -2.648631290000000,  0.000000000000000, -0.306351580000000 ]  - [  0.000000000000000, -2.431980560000000,  0.000000000000000 ]  - [ -0.385246830000000,  0.000000000000000, -2.929717830000000 ]- # 25 (S)  - [ -2.673416160000000,  0.000000000000000,  0.042930410000000 ]  - [  0.000000000000000, -2.988166940000000,  0.000000000000000 ]  - [  0.142979900000000,  0.000000000000000, -2.037525340000000 ]- # 26 (S)  - [ -2.673416160000000,  0.000000000000000, -0.042930410000000 ]  - [  0.000000000000000, -2.988166940000000,  0.000000000000000 ]  - [ -0.142979900000000,  0.000000000000000, -2.037525340000000 ]- # 27 (S)  - [ -2.673416160000000,  0.000000000000000, -0.042930410000000 ]  - [  0.000000000000000, -2.988166940000000,  0.000000000000000 ]  - [ -0.142979900000000,  0.000000000000000, -2.037525340000000 ]- # 28 (S)  - [ -2.673416160000000,  0.000000000000000,  0.042930410000000 ]  - [  0.000000000000000, -2.988166940000000,  0.000000000000000 ]  - [  0.142979900000000,  0.000000000000000, -2.037525340000000 ]dielectric_constant:  - [  6.702486760000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  7.349386910000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  6.411366180000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0527426900000000,  0.0000000000000000, -0.0032173100000000 ]  - [  -0.0050953100000000, -0.0001759300000000,  0.0016473300000000 ]  - [  -0.0020464200000000,  0.0000000000000000,  0.0021264400000000 ]  - [  -0.0050953100000000,  0.0001759300000000,  0.0016473300000000 ]  - [   0.0014639500000000, -0.0000313800000000,  0.0022603000000000 ]  - [   0.0014639500000000,  0.0000313800000000,  0.0022603000000000 ]  - [   0.0013950200000000,  0.0001976300000000,  0.0022417700000000 ]  - [   0.0013950200000000, -0.0001976300000000,  0.0022417700000000 ]  - [  -0.0005009400000000,  0.0000000000000000, -0.0018804200000000 ]  - [  -0.0007073400000000, -0.0001002100000000, -0.0018844800000000 ]  - [  -0.0008590600000000,  0.0000000000000000, -0.0019281800000000 ]  - [  -0.0007073400000000,  0.0001002100000000, -0.0018844800000000 ]  - [   0.0030402400000000,  0.0007561000000000, -0.0042078500000000 ]  - [   0.0030402400000000, -0.0007561000000000, -0.0042078500000000 ]  - [   0.0012942800000000, -0.0001786600000000, -0.0025249700000000 ]  - [   0.0012942800000000,  0.0001786600000000, -0.0025249700000000 ]  - [   0.0087824500000000,  0.0000000000000000,  0.0111481800000000 ]  - [   0.0043060400000000,  0.0026441100000000,  0.0071147300000000 ]  - [   0.0022043100000000,  0.0000000000000000,  0.0063729500000000 ]  - [   0.0043060400000000, -0.0026441100000000,  0.0071147300000000 ]  - [  -0.0047495400000000,  0.0005003300000000,  0.0054605600000000 ]  - [  -0.0047495400000000, -0.0005003300000000,  0.0054605600000000 ]  - [  -0.0028003900000000,  0.0000195300000000,  0.0063042800000000 ]  - [  -0.0028003900000000, -0.0000195300000000,  0.0063042800000000 ]  - [   0.0022923800000000,  0.0000000000000000, -0.0062003200000000 ]  - [   0.0020277700000000, -0.0000799300000000, -0.0060895600000000 ]  - [   0.0019373400000000,  0.0000000000000000, -0.0062162000000000 ]  - [   0.0020277700000000,  0.0000799300000000, -0.0060895600000000 ]  - [   0.0007103900000000, -0.0007442900000000, -0.0066499000000000 ]  - [   0.0007103900000000,  0.0007442900000000, -0.0066499000000000 ]  - [  -0.0008718200000000,  0.0000119500000000, -0.0066001300000000 ]  - [  -0.0008718200000000, -0.0000119500000000, -0.0066001300000000 ]  - [   0.0054054500000000,  0.0000000000000000, -0.0021560200000000 ]  - [   0.0027455900000000,  0.0015895500000000,  0.0025451000000000 ]  - [   0.0014719700000000,  0.0000000000000000,  0.0032353400000000 ]  - [   0.0027455900000000, -0.0015895500000000,  0.0025451000000000 ]  - [  -0.0058447300000000,  0.0020694600000000,  0.0047350700000000 ]  - [  -0.0058447300000000, -0.0020694600000000,  0.0047350700000000 ]  - [  -0.0020914600000000,  0.0000240000000000,  0.0032192400000000 ]  - [  -0.0020914600000000, -0.0000240000000000,  0.0032192400000000 ]  - [   0.0121372100000000,  0.0000000000000000,  0.0021030600000000 ]  - [   0.0042491300000000, -0.0037337400000000, -0.0014979900000000 ]  - [   0.0016233800000000,  0.0000000000000000, -0.0030280500000000 ]  - [   0.0042491300000000,  0.0037337400000000, -0.0014979900000000 ]  - [  -0.0005037600000000,  0.0001827900000000, -0.0028622700000000 ]  - [  -0.0005037600000000, -0.0001827900000000, -0.0028622700000000 ]  - [  -0.0009362800000000, -0.0000444900000000, -0.0031204800000000 ]  - [  -0.0009362800000000,  0.0000444900000000, -0.0031204800000000 ]  - [   0.0053211200000000,  0.0000000000000000, -0.0091802700000000 ]  - [  -0.0001718200000000,  0.0004061400000000, -0.0057750700000000 ]  - [  -0.0009150600000000,  0.0000000000000000, -0.0061671000000000 ]  - [  -0.0001718200000000, -0.0004061400000000, -0.0057750700000000 ]  - [   0.0003166800000000,  0.0003111700000000, -0.0059635800000000 ]  - [   0.0003166800000000, -0.0003111700000000, -0.0059635800000000 ]  - [   0.0008818600000000, -0.0002696300000000, -0.0061893100000000 ]  - [   0.0008818600000000,  0.0002696300000000, -0.0061893100000000 ]  - [  -0.0015190800000000,  0.0000000000000000,  0.0063611800000000 ]  - [  -0.0014776100000000, -0.0000364500000000,  0.0063481400000000 ]  - [  -0.0013930400000000,  0.0000000000000000,  0.0063634800000000 ]  - [  -0.0014776100000000,  0.0000364500000000,  0.0063481400000000 ]  - [   0.0097856600000000,  0.0047718300000000,  0.0071616100000000 ]  - [   0.0097856600000000, -0.0047718300000000,  0.0071616100000000 ]  - [   0.0015169300000000,  0.0010253100000000,  0.0064773400000000 ]  - [   0.0015169300000000, -0.0010253100000000,  0.0064773400000000 ]  - [   0.0027724100000000,  0.0000000000000000, -0.0061281600000000 ]  - [   0.0023584500000000, -0.0004383700000000, -0.0060161900000000 ]  - [   0.0021112200000000,  0.0000000000000000, -0.0054130400000000 ]  - [   0.0023584500000000,  0.0004383700000000, -0.0060161900000000 ]  - [   0.0011386600000000, -0.0002019000000000, -0.0058366300000000 ]  - [   0.0011386600000000,  0.0002019000000000, -0.0058366300000000 ]  - [  -0.0017210200000000, -0.0004780200000000, -0.0054606700000000 ]  - [  -0.0017210200000000,  0.0004780200000000, -0.0054606700000000 ]  - [   0.0012303200000000,  0.0000000000000000,  0.0057106300000000 ]  - [   0.0016981600000000,  0.0001541200000000,  0.0055342000000000 ]  - [   0.0018282300000000,  0.0000000000000000,  0.0054439500000000 ]  - [   0.0016981600000000, -0.0001541200000000,  0.0055342000000000 ]  - [  -0.0040025900000000, -0.0004753700000000,  0.0048759500000000 ]  - [  -0.0040025900000000,  0.0004753700000000,  0.0048759500000000 ]  - [  -0.0027668900000000,  0.0006270300000000,  0.0052206100000000 ]  - [  -0.0027668900000000, -0.0006270300000000,  0.0052206100000000 ]  - [  -0.0036608100000000,  0.0000000000000000,  0.0018369500000000 ]  - [  -0.0009332800000000, -0.0004141100000000,  0.0019178400000000 ]  - [  -0.0002303400000000,  0.0000000000000000,  0.0018020000000000 ]  - [  -0.0009332800000000,  0.0004141100000000,  0.0019178400000000 ]  - [   0.0004820900000000, -0.0003032200000000,  0.0020176400000000 ]  - [   0.0004820900000000,  0.0003032200000000,  0.0020176400000000 ]  - [   0.0000970600000000,  0.0000712500000000,  0.0017021200000000 ]  - [   0.0000970600000000, -0.0000712500000000,  0.0017021200000000 ]  - [   0.0008680300000000,  0.0000000000000000, -0.0039053500000000 ]  - [   0.0007534800000000,  0.0002629400000000, -0.0026961700000000 ]  - [   0.0003461400000000,  0.0000000000000000, -0.0019664000000000 ]  - [   0.0007534800000000, -0.0002629400000000, -0.0026961700000000 ]  - [  -0.0016819300000000,  0.0004000900000000, -0.0021204100000000 ]  - [  -0.0016819300000000, -0.0004000900000000, -0.0021204100000000 ]  - [  -0.0007654800000000, -0.0004250700000000, -0.0017970000000000 ]  - [  -0.0007654800000000,  0.0004250700000000, -0.0017970000000000 ]  - [   0.0022885000000000,  0.0000000000000000,  0.0009559700000000 ]  - [   0.0021213400000000, -0.0004268900000000,  0.0008928300000000 ]  - [   0.0021183800000000,  0.0000000000000000,  0.0005055700000000 ]  - [   0.0021213400000000,  0.0004268900000000,  0.0008928300000000 ]  - [   0.0038333300000000, -0.0035161800000000,  0.0028157100000000 ]  - [   0.0038333300000000,  0.0035161800000000,  0.0028157100000000 ]  - [  -0.0016221500000000, -0.0005937400000000,  0.0005727900000000 ]  - [  -0.0016221500000000,  0.0005937400000000,  0.0005727900000000 ]  - [  -0.0002130600000000,  0.0000000000000000, -0.0003844100000000 ]  - 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